data_4UFE # _entry.id 4UFE # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.279 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 4UFE PDBE EBI-63352 WWPDB D_1290063352 # loop_ _pdbx_database_related.db_name _pdbx_database_related.db_id _pdbx_database_related.content_type _pdbx_database_related.details PDB 4UFD unspecified ;THROMBIN IN COMPLEX WITH 4-(((1-((2S)-1-((2R)-2-( BENZYLSULFONYLAMINO)-3-PHENYL-PROPANOYL)PYRROLIDIN-2-YL)- 1-OXO-ETHYL)AMINO)METHYL)BENZAMIDINE ; PDB 4UFF unspecified ;THROMBIN IN COMPLEX WITH (2R)-2-(BENZYLSULFONYLAMINO)-N -(2-((4-CARBAMIMIDOYLPHENYL)METHYLAMINO)-2-OXO-ETHYL)-N -METHYL-3-PHENYL-PROPANAMIDE ; PDB 4UFG unspecified ;THROMBIN IN COMPLEX WITH (2R)-2-(BENZYLSULFONYLAMINO)-N -((1S)-2-((4-CARBAMIMIDOYLPHENYL)METHYLAMINO)-1-METHYL- 2-OXO-ETHYL)-N-METHYL-3-PHENYL-PROPANAMIDE ETHANE ; # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 4UFE _pdbx_database_status.deposit_site PDBE _pdbx_database_status.process_site PDBE _pdbx_database_status.SG_entry . _pdbx_database_status.recvd_initial_deposition_date 2015-03-16 _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_mr ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Ruehmann, E.' 1 'Heine, A.' 2 'Klebe, G.' 3 # _citation.id primary _citation.title ;Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. ; _citation.journal_abbrev Chemmedchem _citation.journal_volume 11 _citation.page_first 309 _citation.page_last ? _citation.year 2016 _citation.journal_id_ASTM ? _citation.country DE _citation.journal_id_ISSN 1860-7179 _citation.journal_id_CSD ? _citation.book_publisher ? _citation.pdbx_database_id_PubMed 26762840 _citation.pdbx_database_id_DOI 10.1002/CMDC.201500531 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Ruhmann, E.H.' 1 primary 'Rupp, M.' 2 primary 'Betz, M.' 3 primary 'Heine, A.' 4 primary 'Klebe, G.' 5 # _cell.entry_id 4UFE _cell.length_a 70.006 _cell.length_b 71.360 _cell.length_c 72.524 _cell.angle_alpha 90.00 _cell.angle_beta 100.50 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 4UFE _symmetry.space_group_name_H-M 'C 1 2 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 5 # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer nat 'THROMBIN HEAVY CHAIN' 29651.105 1 3.4.21.5 ? 'RESIDUES 364-621' ? 2 polymer syn 'HIRUDIN VARIANT-2' 1548.580 1 ? ? 'RESIDUES 61-72' 'HIRUDIN (54-65) (SULFATED)' 3 polymer nat 'THROMBIN LIGHT CHAIN' 3432.829 1 3.4.21.5 ? 'RESIDUES 333-361' ? 4 non-polymer syn 'SODIUM ION' 22.990 2 ? ? ? ? 5 non-polymer syn ;(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide ; 521.631 1 ? ? ? ? 6 non-polymer syn 'PHOSPHATE ION' 94.971 1 ? ? ? ? 7 non-polymer man N-ACETYL-D-GLUCOSAMINE 221.208 1 ? ? ? ? 8 water nat water 18.015 289 ? ? ? ? # loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can _entity_poly.pdbx_strand_id _entity_poly.pdbx_target_identifier 1 'polypeptide(L)' no no ;IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISM LEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVL QVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY THVFRLKKWIQKVIDQFG ; ;IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISM LEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVL QVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY THVFRLKKWIQKVIDQFG ; H ? 2 'polypeptide(L)' no yes 'GDFEEIPEE(TYS)LQ' GDFEEIPEEYLQ I ? 3 'polypeptide(L)' no no EADCGLRPLFEKKSLEDKTERELLESYID EADCGLRPLFEKKSLEDKTERELLESYID L ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 ILE n 1 2 VAL n 1 3 GLU n 1 4 GLY n 1 5 SER n 1 6 ASP n 1 7 ALA n 1 8 GLU n 1 9 ILE n 1 10 GLY n 1 11 MET n 1 12 SER n 1 13 PRO n 1 14 TRP n 1 15 GLN n 1 16 VAL n 1 17 MET n 1 18 LEU n 1 19 PHE n 1 20 ARG n 1 21 LYS n 1 22 SER n 1 23 PRO n 1 24 GLN n 1 25 GLU n 1 26 LEU n 1 27 LEU n 1 28 CYS n 1 29 GLY n 1 30 ALA n 1 31 SER n 1 32 LEU n 1 33 ILE n 1 34 SER n 1 35 ASP n 1 36 ARG n 1 37 TRP n 1 38 VAL n 1 39 LEU n 1 40 THR n 1 41 ALA n 1 42 ALA n 1 43 HIS n 1 44 CYS n 1 45 LEU n 1 46 LEU n 1 47 TYR n 1 48 PRO n 1 49 PRO n 1 50 TRP n 1 51 ASP n 1 52 LYS n 1 53 ASN n 1 54 PHE n 1 55 THR n 1 56 GLU n 1 57 ASN n 1 58 ASP n 1 59 LEU n 1 60 LEU n 1 61 VAL n 1 62 ARG n 1 63 ILE n 1 64 GLY n 1 65 LYS n 1 66 HIS n 1 67 SER n 1 68 ARG n 1 69 THR n 1 70 ARG n 1 71 TYR n 1 72 GLU n 1 73 ARG n 1 74 ASN n 1 75 ILE n 1 76 GLU n 1 77 LYS n 1 78 ILE n 1 79 SER n 1 80 MET n 1 81 LEU n 1 82 GLU n 1 83 LYS n 1 84 ILE n 1 85 TYR n 1 86 ILE n 1 87 HIS n 1 88 PRO n 1 89 ARG n 1 90 TYR n 1 91 ASN n 1 92 TRP n 1 93 ARG n 1 94 GLU n 1 95 ASN n 1 96 LEU n 1 97 ASP n 1 98 ARG n 1 99 ASP n 1 100 ILE n 1 101 ALA n 1 102 LEU n 1 103 MET n 1 104 LYS n 1 105 LEU n 1 106 LYS n 1 107 LYS n 1 108 PRO n 1 109 VAL n 1 110 ALA n 1 111 PHE n 1 112 SER n 1 113 ASP n 1 114 TYR n 1 115 ILE n 1 116 HIS n 1 117 PRO n 1 118 VAL n 1 119 CYS n 1 120 LEU n 1 121 PRO n 1 122 ASP n 1 123 ARG n 1 124 GLU n 1 125 THR n 1 126 ALA n 1 127 ALA n 1 128 SER n 1 129 LEU n 1 130 LEU n 1 131 GLN n 1 132 ALA n 1 133 GLY n 1 134 TYR n 1 135 LYS n 1 136 GLY n 1 137 ARG n 1 138 VAL n 1 139 THR n 1 140 GLY n 1 141 TRP n 1 142 GLY n 1 143 ASN n 1 144 LEU n 1 145 LYS n 1 146 GLU n 1 147 THR n 1 148 TRP n 1 149 THR n 1 150 ALA n 1 151 ASN n 1 152 VAL n 1 153 GLY n 1 154 LYS n 1 155 GLY n 1 156 GLN n 1 157 PRO n 1 158 SER n 1 159 VAL n 1 160 LEU n 1 161 GLN n 1 162 VAL n 1 163 VAL n 1 164 ASN n 1 165 LEU n 1 166 PRO n 1 167 ILE n 1 168 VAL n 1 169 GLU n 1 170 ARG n 1 171 PRO n 1 172 VAL n 1 173 CYS n 1 174 LYS n 1 175 ASP n 1 176 SER n 1 177 THR n 1 178 ARG n 1 179 ILE n 1 180 ARG n 1 181 ILE n 1 182 THR n 1 183 ASP n 1 184 ASN n 1 185 MET n 1 186 PHE n 1 187 CYS n 1 188 ALA n 1 189 GLY n 1 190 TYR n 1 191 LYS n 1 192 PRO n 1 193 ASP n 1 194 GLU n 1 195 GLY n 1 196 LYS n 1 197 ARG n 1 198 GLY n 1 199 ASP n 1 200 ALA n 1 201 CYS n 1 202 GLU n 1 203 GLY n 1 204 ASP n 1 205 SER n 1 206 GLY n 1 207 GLY n 1 208 PRO n 1 209 PHE n 1 210 VAL n 1 211 MET n 1 212 LYS n 1 213 SER n 1 214 PRO n 1 215 PHE n 1 216 ASN n 1 217 ASN n 1 218 ARG n 1 219 TRP n 1 220 TYR n 1 221 GLN n 1 222 MET n 1 223 GLY n 1 224 ILE n 1 225 VAL n 1 226 SER n 1 227 TRP n 1 228 GLY n 1 229 GLU n 1 230 GLY n 1 231 CYS n 1 232 ASP n 1 233 ARG n 1 234 ASP n 1 235 GLY n 1 236 LYS n 1 237 TYR n 1 238 GLY n 1 239 PHE n 1 240 TYR n 1 241 THR n 1 242 HIS n 1 243 VAL n 1 244 PHE n 1 245 ARG n 1 246 LEU n 1 247 LYS n 1 248 LYS n 1 249 TRP n 1 250 ILE n 1 251 GLN n 1 252 LYS n 1 253 VAL n 1 254 ILE n 1 255 ASP n 1 256 GLN n 1 257 PHE n 1 258 GLY n 2 1 GLY n 2 2 ASP n 2 3 PHE n 2 4 GLU n 2 5 GLU n 2 6 ILE n 2 7 PRO n 2 8 GLU n 2 9 GLU n 2 10 TYS n 2 11 LEU n 2 12 GLN n 3 1 GLU n 3 2 ALA n 3 3 ASP n 3 4 CYS n 3 5 GLY n 3 6 LEU n 3 7 ARG n 3 8 PRO n 3 9 LEU n 3 10 PHE n 3 11 GLU n 3 12 LYS n 3 13 LYS n 3 14 SER n 3 15 LEU n 3 16 GLU n 3 17 ASP n 3 18 LYS n 3 19 THR n 3 20 GLU n 3 21 ARG n 3 22 GLU n 3 23 LEU n 3 24 LEU n 3 25 GLU n 3 26 SER n 3 27 TYR n 3 28 ILE n 3 29 ASP n # loop_ _entity_src_nat.entity_id _entity_src_nat.pdbx_src_id _entity_src_nat.pdbx_alt_source_flag _entity_src_nat.pdbx_beg_seq_num _entity_src_nat.pdbx_end_seq_num _entity_src_nat.common_name _entity_src_nat.pdbx_organism_scientific _entity_src_nat.pdbx_ncbi_taxonomy_id _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.strain _entity_src_nat.tissue _entity_src_nat.tissue_fraction _entity_src_nat.pdbx_secretion _entity_src_nat.pdbx_fragment _entity_src_nat.pdbx_variant _entity_src_nat.pdbx_cell_line _entity_src_nat.pdbx_atcc _entity_src_nat.pdbx_cellular_location _entity_src_nat.pdbx_organ _entity_src_nat.pdbx_organelle _entity_src_nat.pdbx_cell _entity_src_nat.pdbx_plasmid_name _entity_src_nat.pdbx_plasmid_details _entity_src_nat.details 1 1 sample ? ? HUMAN 'HOMO SAPIENS' 9606 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 'PURIFIED FROM HUMAN BLOOD PLASMA' 3 1 sample ? ? HUMAN 'HOMO SAPIENS' 9606 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 'PURIFIED FROM HUMAN BLOOD PLASMA' # _pdbx_entity_src_syn.entity_id 2 _pdbx_entity_src_syn.pdbx_src_id 1 _pdbx_entity_src_syn.pdbx_alt_source_flag sample _pdbx_entity_src_syn.pdbx_beg_seq_num ? _pdbx_entity_src_syn.pdbx_end_seq_num ? _pdbx_entity_src_syn.organism_scientific 'HIRUDO MEDICINALIS' _pdbx_entity_src_syn.organism_common_name 'MEDICINAL LEECH' _pdbx_entity_src_syn.ncbi_taxonomy_id 6421 _pdbx_entity_src_syn.details ? # loop_ _struct_ref.id _struct_ref.db_name _struct_ref.db_code _struct_ref.entity_id _struct_ref.pdbx_seq_one_letter_code _struct_ref.pdbx_align_begin _struct_ref.pdbx_db_accession _struct_ref.pdbx_db_isoform 1 UNP THRB_HUMAN 1 ? ? P00734 ? 2 UNP HIRV2_HIRME 2 ? ? P09945 ? 3 UNP THRB_HUMAN 3 ? ? P00734 ? # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 4UFE H 1 ? 258 ? P00734 364 ? 621 ? 16 246 2 2 4UFE I 1 ? 12 ? P09945 61 ? 72 ? 554 565 3 3 4UFE L 1 C 29 ? P00734 333 ? 361 ? 1 15 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight 3ZD non-polymer . ;(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide ; ? 'C27 H31 N5 O4 S' 521.631 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 NA non-polymer . 'SODIUM ION' ? 'Na 1' 22.990 NAG D-saccharide . N-ACETYL-D-GLUCOSAMINE ? 'C8 H15 N O6' 221.208 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PO4 non-polymer . 'PHOSPHATE ION' ? 'O4 P -3' 94.971 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 TYS 'L-peptide linking' n O-SULFO-L-TYROSINE ? 'C9 H11 N O6 S' 261.252 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.entry_id 4UFE _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.47 _exptl_crystal.density_percent_sol 50.3 _exptl_crystal.description NONE _exptl_crystal.preparation ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method ? _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 7.5 _exptl_crystal_grow.pdbx_pH_range ? _exptl_crystal_grow.pdbx_details 'SEE MATERIALS AND METHODS SECTION OF PUBLICATION, PH 7.5' # _diffrn.id 1 _diffrn.ambient_temp 113 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector CCD _diffrn_detector.type 'RAYONIX MX-225' _diffrn_detector.pdbx_collection_date 2012-11-16 _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.91841 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'BESSY BEAMLINE 14.2' _diffrn_source.pdbx_synchrotron_site BESSY _diffrn_source.pdbx_synchrotron_beamline 14.2 _diffrn_source.pdbx_wavelength 0.91841 _diffrn_source.pdbx_wavelength_list ? # _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.entry_id 4UFE _reflns.observed_criterion_sigma_I 2.6 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 29.00 _reflns.d_resolution_high 1.59 _reflns.number_obs 42965 _reflns.number_all ? _reflns.percent_possible_obs 91.5 _reflns.pdbx_Rmerge_I_obs 0.04 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 14.90 _reflns.B_iso_Wilson_estimate 14.51 _reflns.pdbx_redundancy 3.2 # _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_ordinal 1 _reflns_shell.d_res_high 1.59 _reflns_shell.d_res_low 1.65 _reflns_shell.percent_possible_all 80.9 _reflns_shell.Rmerge_I_obs 0.51 _reflns_shell.pdbx_Rsym_value ? _reflns_shell.meanI_over_sigI_obs 2.60 _reflns_shell.pdbx_redundancy 2.9 # _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.entry_id 4UFE _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag ? _refine.ls_number_reflns_obs 42961 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 1.92 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low 28.996 _refine.ls_d_res_high 1.593 _refine.ls_percent_reflns_obs 91.53 _refine.ls_R_factor_obs 0.1590 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work 0.1578 _refine.ls_R_factor_R_free 0.1817 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free 5.1 _refine.ls_number_reflns_R_free 2188 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.B_iso_mean 21.8 _refine.aniso_B[1][1] ? _refine.aniso_B[2][2] ? _refine.aniso_B[3][3] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][3] ? _refine.solvent_model_details 'FLAT BULK SOLVENT MODEL' _refine.solvent_model_param_ksol ? _refine.solvent_model_param_bsol ? _refine.pdbx_solvent_vdw_probe_radii 1.11 _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii 0.90 _refine.pdbx_ls_cross_valid_method ? _refine.details ? _refine.pdbx_starting_model 'PDB ENTRY 1H8D' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values ML _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML 0.14 _refine.pdbx_overall_phase_error 17.96 _refine.overall_SU_B ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 2337 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 58 _refine_hist.number_atoms_solvent 289 _refine_hist.number_atoms_total 2684 _refine_hist.d_res_high 1.593 _refine_hist.d_res_low 28.996 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_refine_id _refine_ls_restr.pdbx_restraint_function f_bond_d 0.007 ? ? 2507 'X-RAY DIFFRACTION' ? f_angle_d 1.078 ? ? 3392 'X-RAY DIFFRACTION' ? f_dihedral_angle_d 15.227 ? ? 990 'X-RAY DIFFRACTION' ? f_chiral_restr 0.044 ? ? 354 'X-RAY DIFFRACTION' ? f_plane_restr 0.005 ? ? 432 'X-RAY DIFFRACTION' ? # loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.pdbx_total_number_of_bins_used _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.number_reflns_R_work _refine_ls_shell.R_factor_R_work _refine_ls_shell.percent_reflns_obs _refine_ls_shell.R_factor_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.percent_reflns_R_free _refine_ls_shell.number_reflns_R_free _refine_ls_shell.number_reflns_all _refine_ls_shell.R_factor_all 'X-RAY DIFFRACTION' . 1.5928 1.6275 2131 0.2247 77.00 0.2637 . . 120 . . 'X-RAY DIFFRACTION' . 1.6275 1.6653 2420 0.1987 87.00 0.2414 . . 123 . . 'X-RAY DIFFRACTION' . 1.6653 1.7070 2320 0.1906 86.00 0.2282 . . 143 . . 'X-RAY DIFFRACTION' . 1.7070 1.7531 2432 0.1784 86.00 0.2119 . . 104 . . 'X-RAY DIFFRACTION' . 1.7531 1.8047 2341 0.1707 86.00 0.1870 . . 157 . . 'X-RAY DIFFRACTION' . 1.8047 1.8629 2395 0.1648 86.00 0.1977 . . 129 . . 'X-RAY DIFFRACTION' . 1.8629 1.9295 2404 0.1565 86.00 0.1730 . . 108 . . 'X-RAY DIFFRACTION' . 1.9295 2.0067 2468 0.1491 89.00 0.1910 . . 135 . . 'X-RAY DIFFRACTION' . 2.0067 2.0980 2536 0.1521 91.00 0.1662 . . 122 . . 'X-RAY DIFFRACTION' . 2.0980 2.2086 2639 0.1464 95.00 0.1647 . . 139 . . 'X-RAY DIFFRACTION' . 2.2086 2.3469 2707 0.1559 97.00 0.1879 . . 156 . . 'X-RAY DIFFRACTION' . 2.3469 2.5280 2766 0.1572 99.00 0.1798 . . 139 . . 'X-RAY DIFFRACTION' . 2.5280 2.7823 2772 0.1707 100.00 0.2048 . . 163 . . 'X-RAY DIFFRACTION' . 2.7823 3.1844 2788 0.1683 100.00 0.1821 . . 154 . . 'X-RAY DIFFRACTION' . 3.1844 4.0104 2773 0.1428 100.00 0.1698 . . 168 . . 'X-RAY DIFFRACTION' . 4.0104 29.0011 2881 0.1458 100.00 0.1539 . . 128 . . # _struct.entry_id 4UFE _struct.title 'Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide' _struct.pdbx_descriptor 'THROMBIN HEAVY CHAIN (E.C.3.4.21.5), HIRUDIN VARIANT-2, THROMBIN LIGHT CHAIN (E.C.3.4.21.5)' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 4UFE _struct_keywords.pdbx_keywords HYDROLASE _struct_keywords.text ;HYDROLASE, HYDROLASE INHIBITOR COMPLEX, SERINE PROTEASE, BLOOD COAGULATION, BLOOD CLOTTING, CONVERTION OF FIBRINOGEN TO FIBRIN, BLOOD CLOTTING INHIBITOR, THROMBIN INHIBITOR, PREORGANIZATION, GLYCOSYLATION, BLOOD ; # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 3 ? D N N 4 ? E N N 4 ? F N N 5 ? G N N 6 ? H N N 7 ? I N N 8 ? J N N 8 ? K N N 8 ? # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 1 ALA A 41 ? CYS A 44 ? ALA H 55 CYS H 58 5 ? 4 HELX_P HELX_P2 2 PRO A 48 B ASP A 51 E PRO H 60 ASP H 60 5 ? 4 HELX_P HELX_P3 3 THR A 55 I ASN A 57 ? THR H 60 ASN H 62 5 ? 3 HELX_P HELX_P4 4 ASP A 122 ? LEU A 130 ? ASP H 125 LEU H 130 1 ? 9 HELX_P HELX_P5 5 GLU A 169 ? SER A 176 ? GLU H 164 SER H 171 1 ? 8 HELX_P HELX_P6 6 LYS A 191 ? GLY A 195 C LYS H 185 GLY H 186 5 ? 5 HELX_P HELX_P7 7 LEU A 246 ? GLY A 258 ? LEU H 234 GLY H 246 1 ? 13 HELX_P HELX_P8 8 PHE C 10 ? SER C 14 ? PHE L 7 SER L 11 5 ? 5 HELX_P HELX_P9 9 THR C 19 B TYR C 27 J THR L 14 TYR L 14 1 ? 9 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_leaving_atom_flag _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf1 disulf ? ? A CYS 28 SG ? ? ? 1_555 A CYS 44 SG ? ? H CYS 42 H CYS 58 1_555 ? ? ? ? ? ? ? 2.033 ? disulf2 disulf ? ? A CYS 119 SG ? ? ? 1_555 C CYS 4 SG ? ? H CYS 122 L CYS 1 1_555 ? ? ? ? ? ? ? 2.037 ? disulf3 disulf ? ? A CYS 173 SG ? ? ? 1_555 A CYS 187 SG ? ? H CYS 168 H CYS 182 1_555 ? ? ? ? ? ? ? 2.025 ? disulf4 disulf ? ? A CYS 201 SG ? ? ? 1_555 A CYS 231 SG ? ? H CYS 191 H CYS 220 1_555 ? ? ? ? ? ? ? 2.038 ? covale1 covale ? ? A ASN 53 ND2 ? G ? 1_555 H NAG . C1 ? ? H ASN 60 H NAG 1251 1_555 ? ? ? ? ? ? ? 1.423 ? metalc1 metalc ? ? D NA . NA ? ? ? 1_555 A THR 177 O ? ? H NA 1247 H THR 172 1_555 ? ? ? ? ? ? ? 2.351 ? metalc2 metalc ? ? D NA . NA ? ? ? 1_555 A PHE 215 O ? A H NA 1247 H PHE 204 4_546 ? ? ? ? ? ? ? 2.397 ? metalc3 metalc ? ? D NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1247 H HOH 2194 1_555 ? ? ? ? ? ? ? 2.362 ? metalc4 metalc ? ? D NA . NA ? ? ? 1_555 A LYS 174 O ? ? H NA 1247 H LYS 169 1_555 ? ? ? ? ? ? ? 2.377 ? metalc5 metalc ? ? D NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1247 H HOH 2186 1_555 ? ? ? ? ? ? ? 2.733 ? metalc6 metalc ? ? D NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1247 H HOH 2187 1_555 ? ? ? ? ? ? ? 2.532 ? metalc7 metalc ? ? E NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1248 H HOH 2213 1_555 ? ? ? ? ? ? ? 2.644 ? metalc8 metalc ? ? E NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1248 H HOH 2239 1_555 ? ? ? ? ? ? ? 2.403 ? metalc9 metalc ? ? E NA . NA ? ? ? 1_555 A ARG 233 O ? A H NA 1248 H ARG 221 1_555 ? ? ? ? ? ? ? 2.343 ? metalc10 metalc ? ? E NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1248 H HOH 2224 1_555 ? ? ? ? ? ? ? 2.337 ? metalc11 metalc ? ? E NA . NA ? ? ? 1_555 A LYS 236 O ? ? H NA 1248 H LYS 224 1_555 ? ? ? ? ? ? ? 2.433 ? metalc12 metalc ? ? E NA . NA ? ? ? 1_555 I HOH . O ? ? H NA 1248 H HOH 2212 1_555 ? ? ? ? ? ? ? 2.446 ? covale2 covale ? ? B GLU 9 C ? ? ? 1_555 B TYS 10 N ? ? I GLU 562 I TYS 563 1_555 ? ? ? ? ? ? ? 1.331 ? covale3 covale ? ? B TYS 10 C ? ? ? 1_555 B LEU 11 N ? ? I TYS 563 I LEU 564 1_555 ? ? ? ? ? ? ? 1.326 ? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference disulf ? ? covale ? ? metalc ? ? # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id SER _struct_mon_prot_cis.label_seq_id 22 _struct_mon_prot_cis.label_asym_id A _struct_mon_prot_cis.label_alt_id . _struct_mon_prot_cis.pdbx_PDB_ins_code A _struct_mon_prot_cis.auth_comp_id SER _struct_mon_prot_cis.auth_seq_id 36 _struct_mon_prot_cis.auth_asym_id H _struct_mon_prot_cis.pdbx_label_comp_id_2 PRO _struct_mon_prot_cis.pdbx_label_seq_id_2 23 _struct_mon_prot_cis.pdbx_label_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? _struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO _struct_mon_prot_cis.pdbx_auth_seq_id_2 37 _struct_mon_prot_cis.pdbx_auth_asym_id_2 H _struct_mon_prot_cis.pdbx_PDB_model_num 1 _struct_mon_prot_cis.pdbx_omega_angle -3.27 # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details HA ? 7 ? HB ? 7 ? HC ? 2 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense HA 1 2 ? anti-parallel HA 2 3 ? anti-parallel HA 3 4 ? anti-parallel HA 4 5 ? anti-parallel HA 5 6 ? anti-parallel HA 6 7 ? anti-parallel HB 1 2 ? anti-parallel HB 2 3 ? anti-parallel HB 3 4 ? anti-parallel HB 4 5 ? anti-parallel HB 5 6 ? anti-parallel HB 6 7 ? anti-parallel HC 1 2 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id HA 1 SER A 5 ? ASP A 6 ? SER H 20 ASP H 21 HA 2 GLN A 161 ? PRO A 166 ? GLN H 156 PRO H 161 HA 3 LYS A 135 ? GLY A 140 ? LYS H 135 GLY H 140 HA 4 PRO A 208 ? LYS A 212 ? PRO H 198 LYS H 202 HA 5 TRP A 219 ? TRP A 227 ? TRP H 207 TRP H 215 HA 6 GLY A 238 ? HIS A 242 ? GLY H 226 HIS H 230 HA 7 MET A 185 ? ALA A 188 ? MET H 180 ALA H 183 HB 1 GLN A 15 ? ARG A 20 ? GLN H 30 ARG H 35 HB 2 GLU A 25 ? LEU A 32 ? GLU H 39 LEU H 46 HB 3 TRP A 37 ? THR A 40 ? TRP H 51 THR H 54 HB 4 ALA A 101 ? LEU A 105 ? ALA H 104 LEU H 108 HB 5 LYS A 77 ? ILE A 86 ? LYS H 81 ILE H 90 HB 6 LEU A 59 ? ILE A 63 ? LEU H 64 ILE H 68 HB 7 GLN A 15 ? ARG A 20 ? GLN H 30 ARG H 35 HC 1 LEU A 46 ? TYR A 47 A LEU H 60 TYR H 60 HC 2 LYS A 52 F ASN A 53 G LYS H 60 ASN H 60 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id HA 1 2 N SER A 5 ? N SER H 20 O VAL A 162 ? O VAL H 157 HA 2 3 N LEU A 165 ? N LEU H 160 O GLY A 136 ? O GLY H 136 HA 3 4 N THR A 139 ? N THR H 139 O PRO A 208 ? O PRO H 198 HA 4 5 N MET A 211 ? N MET H 201 O TYR A 220 ? O TYR H 208 HA 5 6 N SER A 226 ? N SER H 214 O PHE A 239 ? O PHE H 227 HA 6 7 N TYR A 240 ? N TYR H 228 O PHE A 186 ? O PHE H 181 HB 1 2 N ARG A 20 ? N ARG H 35 O GLU A 25 ? O GLU H 39 HB 2 3 N SER A 31 ? N SER H 45 O LEU A 39 ? O LEU H 53 HB 3 4 N THR A 40 ? N THR H 54 O ALA A 101 ? O ALA H 104 HB 4 5 O LYS A 104 ? O LYS H 107 N GLU A 82 ? N GLU H 86 HB 5 6 N LEU A 81 ? N LEU H 85 O LEU A 59 ? O LEU H 64 HB 6 7 N ARG A 62 ? N ARG H 67 O MET A 17 ? O MET H 32 HC 1 2 N TYR A 47 A N TYR H 60 O LYS A 52 F O LYS H 60 # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE NA H 1247' AC2 Software ? ? ? ? 6 'BINDING SITE FOR RESIDUE NA H 1248' AC3 Software ? ? ? ? 18 'BINDING SITE FOR RESIDUE 3ZD H 1249' AC4 Software ? ? ? ? 9 'BINDING SITE FOR RESIDUE PO4 H 1250' AC5 Software ? ? ? ? 1 'Binding site for Mono-Saccharide NAG H1251 bound to ASN H 60G' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 6 LYS A 174 ? LYS H 169 . ? 1_555 ? 2 AC1 6 THR A 177 ? THR H 172 . ? 1_555 ? 3 AC1 6 PHE A 215 A PHE H 204 . ? 4_546 ? 4 AC1 6 HOH I . ? HOH H 2186 . ? 1_555 ? 5 AC1 6 HOH I . ? HOH H 2187 . ? 1_555 ? 6 AC1 6 HOH I . ? HOH H 2194 . ? 1_555 ? 7 AC2 6 ARG A 233 A ARG H 221 . ? 1_555 ? 8 AC2 6 LYS A 236 ? LYS H 224 . ? 1_555 ? 9 AC2 6 HOH I . ? HOH H 2212 . ? 1_555 ? 10 AC2 6 HOH I . ? HOH H 2213 . ? 1_555 ? 11 AC2 6 HOH I . ? HOH H 2224 . ? 1_555 ? 12 AC2 6 HOH I . ? HOH H 2239 . ? 1_555 ? 13 AC3 18 HIS A 43 ? HIS H 57 . ? 1_555 ? 14 AC3 18 TYR A 47 A TYR H 60 . ? 1_555 ? 15 AC3 18 TRP A 50 D TRP H 60 . ? 1_555 ? 16 AC3 18 GLU A 94 A GLU H 97 . ? 1_555 ? 17 AC3 18 ASP A 199 ? ASP H 189 . ? 1_555 ? 18 AC3 18 ALA A 200 ? ALA H 190 . ? 1_555 ? 19 AC3 18 GLU A 202 ? GLU H 192 . ? 1_555 ? 20 AC3 18 SER A 205 ? SER H 195 . ? 1_555 ? 21 AC3 18 SER A 226 ? SER H 214 . ? 1_555 ? 22 AC3 18 TRP A 227 ? TRP H 215 . ? 1_555 ? 23 AC3 18 GLY A 228 ? GLY H 216 . ? 1_555 ? 24 AC3 18 GLU A 229 ? GLU H 217 . ? 1_555 ? 25 AC3 18 GLY A 230 ? GLY H 219 . ? 1_555 ? 26 AC3 18 CYS A 231 ? CYS H 220 . ? 1_555 ? 27 AC3 18 GLY A 238 ? GLY H 226 . ? 1_555 ? 28 AC3 18 HOH I . ? HOH H 2062 . ? 1_555 ? 29 AC3 18 HOH I . ? HOH H 2234 . ? 1_555 ? 30 AC3 18 HOH I . ? HOH H 2255 . ? 1_555 ? 31 AC4 9 ASN A 91 ? ASN H 95 . ? 1_555 ? 32 AC4 9 ASP A 97 ? ASP H 100 . ? 1_555 ? 33 AC4 9 ARG A 98 ? ARG H 101 . ? 1_555 ? 34 AC4 9 ARG A 180 ? ARG H 175 . ? 1_555 ? 35 AC4 9 HOH I . ? HOH H 2108 . ? 1_555 ? 36 AC4 9 HOH I . ? HOH H 2109 . ? 1_555 ? 37 AC4 9 HOH I . ? HOH H 2201 . ? 1_555 ? 38 AC4 9 HOH I . ? HOH H 2202 . ? 1_555 ? 39 AC4 9 HOH I . ? HOH H 2207 . ? 2_656 ? 40 AC5 1 ASN A 53 G ASN H 60 . ? 1_555 ? # _database_PDB_matrix.entry_id 4UFE _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id 4UFE _atom_sites.fract_transf_matrix[1][1] 0.014284 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.002647 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.014013 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.014023 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C N NA O P S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . ILE A 1 1 ? 5.195 -9.879 17.867 1.00 13.59 ? 16 ILE H N 1 ATOM 2 C CA . ILE A 1 1 ? 4.471 -9.556 19.096 1.00 13.56 ? 16 ILE H CA 1 ATOM 3 C C . ILE A 1 1 ? 3.386 -10.589 19.360 1.00 13.08 ? 16 ILE H C 1 ATOM 4 O O . ILE A 1 1 ? 2.512 -10.818 18.508 1.00 15.13 ? 16 ILE H O 1 ATOM 5 C CB . ILE A 1 1 ? 3.808 -8.159 19.023 1.00 13.07 ? 16 ILE H CB 1 ATOM 6 C CG1 . ILE A 1 1 ? 4.831 -7.069 18.670 1.00 12.76 ? 16 ILE H CG1 1 ATOM 7 C CG2 . ILE A 1 1 ? 3.058 -7.839 20.325 1.00 15.27 ? 16 ILE H CG2 1 ATOM 8 C CD1 . ILE A 1 1 ? 5.783 -6.681 19.799 1.00 15.73 ? 16 ILE H CD1 1 ATOM 9 N N . VAL A 1 2 ? 3.429 -11.203 20.540 1.00 15.84 ? 17 VAL H N 1 ATOM 10 C CA . VAL A 1 2 ? 2.441 -12.204 20.940 1.00 17.29 ? 17 VAL H CA 1 ATOM 11 C C . VAL A 1 2 ? 1.373 -11.575 21.832 1.00 17.18 ? 17 VAL H C 1 ATOM 12 O O . VAL A 1 2 ? 1.696 -10.834 22.746 1.00 19.01 ? 17 VAL H O 1 ATOM 13 C CB . VAL A 1 2 ? 3.104 -13.384 21.695 1.00 18.18 ? 17 VAL H CB 1 ATOM 14 C CG1 . VAL A 1 2 ? 2.076 -14.454 22.051 1.00 19.66 ? 17 VAL H CG1 1 ATOM 15 C CG2 . VAL A 1 2 ? 4.235 -13.977 20.864 1.00 23.74 ? 17 VAL H CG2 1 ATOM 16 N N . GLU A 1 3 ? 0.108 -11.859 21.537 1.00 19.92 ? 18 GLU H N 1 ATOM 17 C CA . GLU A 1 3 ? -1.036 -11.349 22.305 1.00 21.72 ? 18 GLU H CA 1 ATOM 18 C C . GLU A 1 3 ? -1.125 -9.817 22.359 1.00 23.22 ? 18 GLU H C 1 ATOM 19 O O . GLU A 1 3 ? -1.611 -9.244 23.341 1.00 21.42 ? 18 GLU H O 1 ATOM 20 C CB . GLU A 1 3 ? -1.009 -11.927 23.725 1.00 23.20 ? 18 GLU H CB 1 ATOM 21 C CG . GLU A 1 3 ? -1.165 -13.434 23.764 1.00 28.85 ? 18 GLU H CG 1 ATOM 22 C CD . GLU A 1 3 ? -2.602 -13.869 23.573 1.00 35.47 ? 18 GLU H CD 1 ATOM 23 O OE1 . GLU A 1 3 ? -3.510 -13.144 24.033 1.00 34.75 ? 18 GLU H OE1 1 ATOM 24 O OE2 . GLU A 1 3 ? -2.828 -14.939 22.971 1.00 43.11 ? 18 GLU H OE2 1 ATOM 25 N N . GLY A 1 4 ? -0.667 -9.162 21.296 1.00 17.27 ? 19 GLY H N 1 ATOM 26 C CA . GLY A 1 4 ? -0.850 -7.732 21.133 1.00 19.17 ? 19 GLY H CA 1 ATOM 27 C C . GLY A 1 4 ? -2.009 -7.423 20.201 1.00 18.09 ? 19 GLY H C 1 ATOM 28 O O . GLY A 1 4 ? -2.884 -8.267 19.980 1.00 21.56 ? 19 GLY H O 1 ATOM 29 N N . SER A 1 5 ? -2.029 -6.207 19.668 1.00 15.65 ? 20 SER H N 1 ATOM 30 C CA . SER A 1 5 ? -3.096 -5.806 18.755 1.00 17.71 ? 20 SER H CA 1 ATOM 31 C C . SER A 1 5 ? -2.542 -4.996 17.587 1.00 15.79 ? 20 SER H C 1 ATOM 32 O O . SER A 1 5 ? -1.384 -4.587 17.603 1.00 15.74 ? 20 SER H O 1 ATOM 33 C CB . SER A 1 5 ? -4.165 -5.003 19.496 1.00 22.71 ? 20 SER H CB 1 ATOM 34 O OG . SER A 1 5 ? -3.622 -3.797 20.001 1.00 28.57 ? 20 SER H OG 1 ATOM 35 N N . ASP A 1 6 ? -3.366 -4.785 16.560 1.00 19.25 ? 21 ASP H N 1 ATOM 36 C CA . ASP A 1 6 ? -2.972 -3.923 15.449 1.00 16.55 ? 21 ASP H CA 1 ATOM 37 C C . ASP A 1 6 ? -2.685 -2.505 15.933 1.00 17.78 ? 21 ASP H C 1 ATOM 38 O O . ASP A 1 6 ? -3.490 -1.913 16.646 1.00 16.88 ? 21 ASP H O 1 ATOM 39 C CB . ASP A 1 6 ? -4.064 -3.851 14.376 1.00 16.50 ? 21 ASP H CB 1 ATOM 40 C CG . ASP A 1 6 ? -4.272 -5.160 13.624 1.00 21.85 ? 21 ASP H CG 1 ATOM 41 O OD1 . ASP A 1 6 ? -3.620 -6.178 13.929 1.00 20.13 ? 21 ASP H OD1 1 ATOM 42 O OD2 . ASP A 1 6 ? -5.131 -5.164 12.713 1.00 24.00 ? 21 ASP H OD2 1 ATOM 43 N N . ALA A 1 7 ? -1.545 -1.957 15.526 1.00 18.34 ? 22 ALA H N 1 ATOM 44 C CA . ALA A 1 7 ? -1.254 -0.541 15.760 1.00 15.03 ? 22 ALA H CA 1 ATOM 45 C C . ALA A 1 7 ? -2.277 0.364 15.074 1.00 13.78 ? 22 ALA H C 1 ATOM 46 O O . ALA A 1 7 ? -2.848 0.008 14.033 1.00 16.80 ? 22 ALA H O 1 ATOM 47 C CB . ALA A 1 7 ? 0.137 -0.207 15.258 1.00 14.95 ? 22 ALA H CB 1 ATOM 48 N N . GLU A 1 8 ? -2.506 1.541 15.649 1.00 14.10 ? 23 GLU H N 1 ATOM 49 C CA . GLU A 1 8 ? -3.249 2.585 14.955 1.00 14.16 ? 23 GLU H CA 1 ATOM 50 C C . GLU A 1 8 ? -2.326 3.271 13.950 1.00 14.32 ? 23 GLU H C 1 ATOM 51 O O . GLU A 1 8 ? -1.109 3.237 14.107 1.00 12.79 ? 23 GLU H O 1 ATOM 52 C CB . GLU A 1 8 ? -3.815 3.610 15.945 1.00 13.62 ? 23 GLU H CB 1 ATOM 53 C CG . GLU A 1 8 ? -4.911 3.039 16.819 1.00 18.01 ? 23 GLU H CG 1 ATOM 54 C CD . GLU A 1 8 ? -5.250 3.951 17.981 1.00 22.00 ? 23 GLU H CD 1 ATOM 55 O OE1 . GLU A 1 8 ? -5.756 5.063 17.747 1.00 20.53 ? 23 GLU H OE1 1 ATOM 56 O OE2 . GLU A 1 8 ? -4.993 3.545 19.131 1.00 20.96 ? 23 GLU H OE2 1 ATOM 57 N N . ILE A 1 9 ? -2.901 3.898 12.930 1.00 15.70 ? 24 ILE H N 1 ATOM 58 C CA . ILE A 1 9 ? -2.096 4.649 11.972 1.00 15.59 ? 24 ILE H CA 1 ATOM 59 C C . ILE A 1 9 ? -1.345 5.777 12.686 1.00 14.44 ? 24 ILE H C 1 ATOM 60 O O . ILE A 1 9 ? -1.935 6.555 13.443 1.00 15.45 ? 24 ILE H O 1 ATOM 61 C CB . ILE A 1 9 ? -2.960 5.232 10.837 1.00 18.76 ? 24 ILE H CB 1 ATOM 62 C CG1 . ILE A 1 9 ? -3.645 4.114 10.050 1.00 19.94 ? 24 ILE H CG1 1 ATOM 63 C CG2 . ILE A 1 9 ? -2.116 6.103 9.908 1.00 18.64 ? 24 ILE H CG2 1 ATOM 64 C CD1 . ILE A 1 9 ? -2.684 3.089 9.511 1.00 19.48 ? 24 ILE H CD1 1 ATOM 65 N N . GLY A 1 10 ? -0.035 5.838 12.476 1.00 14.37 ? 25 GLY H N 1 ATOM 66 C CA . GLY A 1 10 ? 0.779 6.883 13.066 1.00 13.42 ? 25 GLY H CA 1 ATOM 67 C C . GLY A 1 10 ? 0.991 6.757 14.566 1.00 12.62 ? 25 GLY H C 1 ATOM 68 O O . GLY A 1 10 ? 1.437 7.699 15.215 1.00 13.07 ? 25 GLY H O 1 ATOM 69 N N . MET A 1 11 ? 0.675 5.586 15.118 1.00 11.97 ? 26 MET H N 1 ATOM 70 C CA . MET A 1 11 ? 0.800 5.357 16.559 1.00 10.35 ? 26 MET H CA 1 ATOM 71 C C . MET A 1 11 ? 2.253 5.322 17.023 1.00 11.45 ? 26 MET H C 1 ATOM 72 O O . MET A 1 11 ? 2.572 5.675 18.152 1.00 13.19 ? 26 MET H O 1 ATOM 73 C CB . MET A 1 11 ? 0.120 4.036 16.920 1.00 13.71 ? 26 MET H CB 1 ATOM 74 C CG . MET A 1 11 ? -0.097 3.807 18.386 1.00 17.90 ? 26 MET H CG 1 ATOM 75 S SD . MET A 1 11 ? -0.699 2.112 18.634 1.00 16.75 ? 26 MET H SD 1 ATOM 76 C CE . MET A 1 11 ? -1.835 2.399 20.002 1.00 15.15 ? 26 MET H CE 1 ATOM 77 N N . SER A 1 12 ? 3.124 4.852 16.138 1.00 11.87 ? 27 SER H N 1 ATOM 78 C CA A SER A 1 12 ? 4.527 4.655 16.466 0.60 9.89 ? 27 SER H CA 1 ATOM 79 C CA B SER A 1 12 ? 4.533 4.673 16.470 0.40 9.52 ? 27 SER H CA 1 ATOM 80 C C . SER A 1 12 ? 5.389 5.140 15.303 1.00 9.92 ? 27 SER H C 1 ATOM 81 O O . SER A 1 12 ? 6.020 4.330 14.610 1.00 12.98 ? 27 SER H O 1 ATOM 82 C CB A SER A 1 12 ? 4.783 3.170 16.761 0.60 12.37 ? 27 SER H CB 1 ATOM 83 C CB B SER A 1 12 ? 4.829 3.207 16.800 0.40 12.04 ? 27 SER H CB 1 ATOM 84 O OG A SER A 1 12 ? 6.083 2.941 17.274 0.60 10.24 ? 27 SER H OG 1 ATOM 85 O OG B SER A 1 12 ? 4.058 2.765 17.902 0.40 13.83 ? 27 SER H OG 1 ATOM 86 N N . PRO A 1 13 ? 5.417 6.459 15.075 1.00 10.28 ? 28 PRO H N 1 ATOM 87 C CA . PRO A 1 13 ? 6.032 6.980 13.855 1.00 13.36 ? 28 PRO H CA 1 ATOM 88 C C . PRO A 1 13 ? 7.546 6.917 13.874 1.00 12.61 ? 28 PRO H C 1 ATOM 89 O O . PRO A 1 13 ? 8.173 7.244 12.867 1.00 12.40 ? 28 PRO H O 1 ATOM 90 C CB . PRO A 1 13 ? 5.525 8.434 13.805 1.00 10.27 ? 28 PRO H CB 1 ATOM 91 C CG . PRO A 1 13 ? 5.362 8.804 15.261 1.00 10.54 ? 28 PRO H CG 1 ATOM 92 C CD . PRO A 1 13 ? 4.886 7.534 15.939 1.00 11.45 ? 28 PRO H CD 1 ATOM 93 N N . TRP A 1 14 ? 8.120 6.498 15.000 1.00 10.86 ? 29 TRP H N 1 ATOM 94 C CA . TRP A 1 14 ? 9.551 6.234 15.103 1.00 11.30 ? 29 TRP H CA 1 ATOM 95 C C . TRP A 1 14 ? 9.898 4.783 14.759 1.00 12.54 ? 29 TRP H C 1 ATOM 96 O O . TRP A 1 14 ? 11.069 4.430 14.691 1.00 12.30 ? 29 TRP H O 1 ATOM 97 C CB . TRP A 1 14 ? 10.043 6.557 16.517 1.00 10.60 ? 29 TRP H CB 1 ATOM 98 C CG . TRP A 1 14 ? 9.014 6.268 17.575 1.00 9.94 ? 29 TRP H CG 1 ATOM 99 C CD1 . TRP A 1 14 ? 8.721 5.051 18.141 1.00 9.80 ? 29 TRP H CD1 1 ATOM 100 C CD2 . TRP A 1 14 ? 8.131 7.216 18.173 1.00 10.11 ? 29 TRP H CD2 1 ATOM 101 N NE1 . TRP A 1 14 ? 7.712 5.199 19.075 1.00 11.31 ? 29 TRP H NE1 1 ATOM 102 C CE2 . TRP A 1 14 ? 7.326 6.513 19.103 1.00 10.28 ? 29 TRP H CE2 1 ATOM 103 C CE3 . TRP A 1 14 ? 7.933 8.593 18.009 1.00 10.37 ? 29 TRP H CE3 1 ATOM 104 C CZ2 . TRP A 1 14 ? 6.350 7.146 19.878 1.00 10.87 ? 29 TRP H CZ2 1 ATOM 105 C CZ3 . TRP A 1 14 ? 6.961 9.227 18.788 1.00 12.30 ? 29 TRP H CZ3 1 ATOM 106 C CH2 . TRP A 1 14 ? 6.183 8.500 19.707 1.00 12.96 ? 29 TRP H CH2 1 ATOM 107 N N . GLN A 1 15 ? 8.892 3.941 14.538 1.00 11.24 ? 30 GLN H N 1 ATOM 108 C CA A GLN A 1 15 ? 9.103 2.536 14.186 0.41 12.19 ? 30 GLN H CA 1 ATOM 109 C CA B GLN A 1 15 ? 9.193 2.538 14.257 0.59 10.81 ? 30 GLN H CA 1 ATOM 110 C C . GLN A 1 15 ? 9.902 2.407 12.907 1.00 10.88 ? 30 GLN H C 1 ATOM 111 O O . GLN A 1 15 ? 9.545 3.038 11.907 1.00 12.42 ? 30 GLN H O 1 ATOM 112 C CB A GLN A 1 15 ? 7.764 1.823 13.998 0.41 11.28 ? 30 GLN H CB 1 ATOM 113 C CB B GLN A 1 15 ? 7.923 1.678 14.291 0.59 12.49 ? 30 GLN H CB 1 ATOM 114 C CG A GLN A 1 15 ? 7.853 0.321 14.137 0.41 13.70 ? 30 GLN H CG 1 ATOM 115 C CG B GLN A 1 15 ? 8.139 0.187 13.955 0.59 11.23 ? 30 GLN H CG 1 ATOM 116 C CD A GLN A 1 15 ? 7.962 -0.071 15.582 0.41 11.22 ? 30 GLN H CD 1 ATOM 117 C CD B GLN A 1 15 ? 8.824 -0.610 15.061 0.59 11.90 ? 30 GLN H CD 1 ATOM 118 O OE1 A GLN A 1 15 ? 7.541 0.678 16.459 0.41 13.16 ? 30 GLN H OE1 1 ATOM 119 O OE1 B GLN A 1 15 ? 9.644 -1.489 14.786 0.59 15.21 ? 30 GLN H OE1 1 ATOM 120 N NE2 A GLN A 1 15 ? 8.543 -1.230 15.847 0.41 10.13 ? 30 GLN H NE2 1 ATOM 121 N NE2 B GLN A 1 15 ? 8.479 -0.323 16.309 0.59 9.13 ? 30 GLN H NE2 1 ATOM 122 N N . VAL A 1 16 ? 10.949 1.589 12.917 1.00 10.05 ? 31 VAL H N 1 ATOM 123 C CA . VAL A 1 16 ? 11.749 1.355 11.725 1.00 11.10 ? 31 VAL H CA 1 ATOM 124 C C . VAL A 1 16 ? 11.776 -0.145 11.477 1.00 14.00 ? 31 VAL H C 1 ATOM 125 O O . VAL A 1 16 ? 11.803 -0.945 12.429 1.00 12.86 ? 31 VAL H O 1 ATOM 126 C CB . VAL A 1 16 ? 13.187 1.918 11.899 1.00 13.20 ? 31 VAL H CB 1 ATOM 127 C CG1 . VAL A 1 16 ? 14.080 1.534 10.718 1.00 13.30 ? 31 VAL H CG1 1 ATOM 128 C CG2 . VAL A 1 16 ? 13.149 3.439 12.021 1.00 11.02 ? 31 VAL H CG2 1 ATOM 129 N N . MET A 1 17 ? 11.724 -0.520 10.204 1.00 13.01 ? 32 MET H N 1 ATOM 130 C CA . MET A 1 17 ? 11.961 -1.895 9.791 1.00 14.40 ? 32 MET H CA 1 ATOM 131 C C . MET A 1 17 ? 13.345 -2.051 9.191 1.00 14.85 ? 32 MET H C 1 ATOM 132 O O . MET A 1 17 ? 13.702 -1.342 8.252 1.00 16.49 ? 32 MET H O 1 ATOM 133 C CB . MET A 1 17 ? 10.921 -2.349 8.764 1.00 15.29 ? 32 MET H CB 1 ATOM 134 C CG . MET A 1 17 ? 11.158 -3.764 8.233 1.00 17.10 ? 32 MET H CG 1 ATOM 135 S SD . MET A 1 17 ? 9.955 -4.246 6.966 1.00 18.71 ? 32 MET H SD 1 ATOM 136 C CE . MET A 1 17 ? 8.429 -4.306 7.913 1.00 17.96 ? 32 MET H CE 1 ATOM 137 N N . LEU A 1 18 ? 14.125 -2.963 9.752 1.00 14.53 ? 33 LEU H N 1 ATOM 138 C CA A LEU A 1 18 ? 15.386 -3.358 9.147 0.54 15.61 ? 33 LEU H CA 1 ATOM 139 C CA B LEU A 1 18 ? 15.394 -3.352 9.158 0.46 16.22 ? 33 LEU H CA 1 ATOM 140 C C . LEU A 1 18 ? 15.096 -4.449 8.147 1.00 18.02 ? 33 LEU H C 1 ATOM 141 O O . LEU A 1 18 ? 14.558 -5.494 8.509 1.00 18.29 ? 33 LEU H O 1 ATOM 142 C CB A LEU A 1 18 ? 16.381 -3.848 10.194 0.54 16.67 ? 33 LEU H CB 1 ATOM 143 C CB B LEU A 1 18 ? 16.380 -3.831 10.229 0.46 16.62 ? 33 LEU H CB 1 ATOM 144 C CG A LEU A 1 18 ? 16.789 -2.778 11.194 0.54 14.37 ? 33 LEU H CG 1 ATOM 145 C CG B LEU A 1 18 ? 17.827 -4.111 9.816 0.46 20.22 ? 33 LEU H CG 1 ATOM 146 C CD1 A LEU A 1 18 ? 17.997 -3.230 11.980 0.54 15.99 ? 33 LEU H CD1 1 ATOM 147 C CD1 B LEU A 1 18 ? 18.497 -2.840 9.323 0.46 20.42 ? 33 LEU H CD1 1 ATOM 148 C CD2 A LEU A 1 18 ? 17.079 -1.494 10.460 0.54 16.53 ? 33 LEU H CD2 1 ATOM 149 C CD2 B LEU A 1 18 ? 18.609 -4.725 10.976 0.46 22.99 ? 33 LEU H CD2 1 ATOM 150 N N . PHE A 1 19 ? 15.447 -4.200 6.889 1.00 18.70 ? 34 PHE H N 1 ATOM 151 C CA . PHE A 1 19 ? 15.037 -5.060 5.787 1.00 22.56 ? 34 PHE H CA 1 ATOM 152 C C . PHE A 1 19 ? 16.251 -5.602 5.051 1.00 24.12 ? 34 PHE H C 1 ATOM 153 O O . PHE A 1 19 ? 17.123 -4.842 4.634 1.00 26.06 ? 34 PHE H O 1 ATOM 154 C CB . PHE A 1 19 ? 14.122 -4.260 4.847 1.00 21.80 ? 34 PHE H CB 1 ATOM 155 C CG . PHE A 1 19 ? 13.477 -5.069 3.755 1.00 23.69 ? 34 PHE H CG 1 ATOM 156 C CD1 . PHE A 1 19 ? 12.404 -5.907 4.020 1.00 26.10 ? 34 PHE H CD1 1 ATOM 157 C CD2 . PHE A 1 19 ? 13.923 -4.958 2.448 1.00 24.88 ? 34 PHE H CD2 1 ATOM 158 C CE1 . PHE A 1 19 ? 11.805 -6.631 3.002 1.00 26.58 ? 34 PHE H CE1 1 ATOM 159 C CE2 . PHE A 1 19 ? 13.318 -5.670 1.423 1.00 32.61 ? 34 PHE H CE2 1 ATOM 160 C CZ . PHE A 1 19 ? 12.260 -6.508 1.706 1.00 33.74 ? 34 PHE H CZ 1 ATOM 161 N N . ARG A 1 20 ? 16.316 -6.925 4.924 1.00 24.92 ? 35 ARG H N 1 ATOM 162 C CA . ARG A 1 20 ? 17.385 -7.580 4.190 1.00 27.84 ? 35 ARG H CA 1 ATOM 163 C C . ARG A 1 20 ? 17.118 -7.459 2.700 1.00 30.69 ? 35 ARG H C 1 ATOM 164 O O . ARG A 1 20 ? 15.991 -7.690 2.254 1.00 28.19 ? 35 ARG H O 1 ATOM 165 C CB . ARG A 1 20 ? 17.480 -9.042 4.598 1.00 31.05 ? 35 ARG H CB 1 ATOM 166 C CG . ARG A 1 20 ? 18.673 -9.784 4.050 1.00 33.57 ? 35 ARG H CG 1 ATOM 167 C CD . ARG A 1 20 ? 18.651 -11.197 4.587 1.00 37.30 ? 35 ARG H CD 1 ATOM 168 N NE . ARG A 1 20 ? 19.897 -11.908 4.344 1.00 41.62 ? 35 ARG H NE 1 ATOM 169 C CZ . ARG A 1 20 ? 20.202 -13.062 4.921 1.00 45.34 ? 35 ARG H CZ 1 ATOM 170 N NH1 . ARG A 1 20 ? 19.349 -13.613 5.775 1.00 42.74 ? 35 ARG H NH1 1 ATOM 171 N NH2 . ARG A 1 20 ? 21.356 -13.660 4.650 1.00 47.00 ? 35 ARG H NH2 1 ATOM 172 N N . LYS A 1 21 ? 18.145 -7.086 1.939 1.00 27.81 ? 36 LYS H N 1 ATOM 173 C CA . LYS A 1 21 ? 18.003 -6.899 0.499 1.00 31.61 ? 36 LYS H CA 1 ATOM 174 C C . LYS A 1 21 ? 17.803 -8.226 -0.209 1.00 39.64 ? 36 LYS H C 1 ATOM 175 O O . LYS A 1 21 ? 16.917 -8.365 -1.052 1.00 38.07 ? 36 LYS H O 1 ATOM 176 C CB . LYS A 1 21 ? 19.227 -6.194 -0.079 1.00 32.12 ? 36 LYS H CB 1 ATOM 177 C CG . LYS A 1 21 ? 19.356 -4.722 0.265 1.00 29.93 ? 36 LYS H CG 1 ATOM 178 C CD . LYS A 1 21 ? 20.562 -4.146 -0.454 1.00 39.24 ? 36 LYS H CD 1 ATOM 179 C CE . LYS A 1 21 ? 20.827 -2.706 -0.066 1.00 36.44 ? 36 LYS H CE 1 ATOM 180 N NZ . LYS A 1 21 ? 22.062 -2.209 -0.744 1.00 37.14 ? 36 LYS H NZ 1 ATOM 181 N N . SER A 1 22 A 18.637 -9.202 0.130 1.00 32.33 ? 36 SER H N 1 ATOM 182 C CA . SER A 1 22 A 18.604 -10.492 -0.557 1.00 34.49 ? 36 SER H CA 1 ATOM 183 C C . SER A 1 22 A 18.978 -11.624 0.390 1.00 34.16 ? 36 SER H C 1 ATOM 184 O O . SER A 1 22 A 20.104 -11.674 0.884 1.00 41.56 ? 36 SER H O 1 ATOM 185 C CB . SER A 1 22 A 19.537 -10.481 -1.765 1.00 49.14 ? 36 SER H CB 1 ATOM 186 O OG . SER A 1 22 A 19.324 -11.630 -2.563 1.00 52.15 ? 36 SER H OG 1 ATOM 187 N N . PRO A 1 23 ? 18.025 -12.528 0.671 1.00 41.02 ? 37 PRO H N 1 ATOM 188 C CA . PRO A 1 23 ? 16.633 -12.494 0.205 1.00 38.57 ? 37 PRO H CA 1 ATOM 189 C C . PRO A 1 23 ? 15.837 -11.381 0.877 1.00 34.31 ? 37 PRO H C 1 ATOM 190 O O . PRO A 1 23 ? 16.168 -10.995 2.000 1.00 35.23 ? 37 PRO H O 1 ATOM 191 C CB . PRO A 1 23 ? 16.093 -13.865 0.615 1.00 43.49 ? 37 PRO H CB 1 ATOM 192 C CG . PRO A 1 23 ? 16.922 -14.257 1.785 1.00 47.70 ? 37 PRO H CG 1 ATOM 193 C CD . PRO A 1 23 ? 18.295 -13.718 1.497 1.00 47.00 ? 37 PRO H CD 1 ATOM 194 N N . GLN A 1 24 ? 14.823 -10.860 0.195 1.00 33.64 ? 38 GLN H N 1 ATOM 195 C CA . GLN A 1 24 ? 14.006 -9.789 0.758 1.00 30.87 ? 38 GLN H CA 1 ATOM 196 C C . GLN A 1 24 ? 13.196 -10.309 1.938 1.00 37.74 ? 38 GLN H C 1 ATOM 197 O O . GLN A 1 24 ? 12.297 -11.129 1.766 1.00 40.42 ? 38 GLN H O 1 ATOM 198 C CB . GLN A 1 24 ? 13.076 -9.193 -0.308 1.00 43.42 ? 38 GLN H CB 1 ATOM 199 C CG . GLN A 1 24 ? 13.773 -8.273 -1.309 1.00 47.79 ? 38 GLN H CG 1 ATOM 200 C CD . GLN A 1 24 ? 12.809 -7.346 -2.037 1.00 58.85 ? 38 GLN H CD 1 ATOM 201 O OE1 . GLN A 1 24 ? 11.592 -7.434 -1.867 1.00 66.11 ? 38 GLN H OE1 1 ATOM 202 N NE2 . GLN A 1 24 ? 13.354 -6.445 -2.848 1.00 56.86 ? 38 GLN H NE2 1 ATOM 203 N N . GLU A 1 25 ? 13.517 -9.836 3.140 1.00 31.38 ? 39 GLU H N 1 ATOM 204 C CA . GLU A 1 25 ? 12.841 -10.316 4.338 1.00 32.98 ? 39 GLU H CA 1 ATOM 205 C C . GLU A 1 25 ? 13.022 -9.362 5.509 1.00 28.54 ? 39 GLU H C 1 ATOM 206 O O . GLU A 1 25 ? 13.945 -8.548 5.517 1.00 23.37 ? 39 GLU H O 1 ATOM 207 C CB . GLU A 1 25 ? 13.358 -11.704 4.721 1.00 35.76 ? 39 GLU H CB 1 ATOM 208 C CG . GLU A 1 25 ? 14.820 -11.727 5.128 1.00 39.70 ? 39 GLU H CG 1 ATOM 209 C CD . GLU A 1 25 ? 15.308 -13.123 5.476 1.00 43.07 ? 39 GLU H CD 1 ATOM 210 O OE1 . GLU A 1 25 ? 14.619 -14.103 5.123 1.00 47.18 ? 39 GLU H OE1 1 ATOM 211 O OE2 . GLU A 1 25 ? 16.382 -13.239 6.105 1.00 38.13 ? 39 GLU H OE2 1 ATOM 212 N N . LEU A 1 26 ? 12.133 -9.468 6.494 1.00 26.93 ? 40 LEU H N 1 ATOM 213 C CA . LEU A 1 26 ? 12.268 -8.721 7.737 1.00 25.13 ? 40 LEU H CA 1 ATOM 214 C C . LEU A 1 26 ? 13.495 -9.206 8.486 1.00 22.11 ? 40 LEU H C 1 ATOM 215 O O . LEU A 1 26 ? 13.674 -10.409 8.670 1.00 25.61 ? 40 LEU H O 1 ATOM 216 C CB . LEU A 1 26 ? 11.025 -8.888 8.612 1.00 22.52 ? 40 LEU H CB 1 ATOM 217 C CG . LEU A 1 26 ? 11.159 -8.353 10.038 1.00 20.65 ? 40 LEU H CG 1 ATOM 218 C CD1 . LEU A 1 26 ? 11.093 -6.852 10.002 1.00 22.19 ? 40 LEU H CD1 1 ATOM 219 C CD2 . LEU A 1 26 ? 10.064 -8.902 10.932 1.00 28.73 ? 40 LEU H CD2 1 ATOM 220 N N . LEU A 1 27 ? 14.360 -8.287 8.893 1.00 19.02 ? 41 LEU H N 1 ATOM 221 C CA . LEU A 1 27 ? 15.480 -8.679 9.743 1.00 22.57 ? 41 LEU H CA 1 ATOM 222 C C . LEU A 1 27 ? 15.224 -8.348 11.200 1.00 21.22 ? 41 LEU H C 1 ATOM 223 O O . LEU A 1 27 ? 15.490 -9.157 12.075 1.00 20.82 ? 41 LEU H O 1 ATOM 224 C CB . LEU A 1 27 ? 16.765 -8.006 9.297 1.00 19.43 ? 41 LEU H CB 1 ATOM 225 C CG . LEU A 1 27 ? 17.416 -8.615 8.067 1.00 30.68 ? 41 LEU H CG 1 ATOM 226 C CD1 . LEU A 1 27 ? 18.828 -8.122 7.990 1.00 36.29 ? 41 LEU H CD1 1 ATOM 227 C CD2 . LEU A 1 27 ? 17.383 -10.142 8.114 1.00 34.25 ? 41 LEU H CD2 1 ATOM 228 N N . CYS A 1 28 ? 14.720 -7.151 11.459 1.00 15.84 ? 42 CYS H N 1 ATOM 229 C CA . CYS A 1 28 ? 14.582 -6.666 12.821 1.00 15.13 ? 42 CYS H CA 1 ATOM 230 C C . CYS A 1 28 ? 13.762 -5.403 12.837 1.00 15.72 ? 42 CYS H C 1 ATOM 231 O O . CYS A 1 28 ? 13.517 -4.809 11.788 1.00 14.59 ? 42 CYS H O 1 ATOM 232 C CB . CYS A 1 28 ? 15.950 -6.364 13.450 1.00 14.89 ? 42 CYS H CB 1 ATOM 233 S SG . CYS A 1 28 ? 16.739 -7.725 14.311 1.00 15.65 ? 42 CYS H SG 1 ATOM 234 N N . GLY A 1 29 ? 13.357 -4.991 14.033 1.00 13.38 ? 43 GLY H N 1 ATOM 235 C CA . GLY A 1 29 ? 12.851 -3.651 14.242 1.00 12.25 ? 43 GLY H CA 1 ATOM 236 C C . GLY A 1 29 ? 14.003 -2.736 14.622 1.00 10.44 ? 43 GLY H C 1 ATOM 237 O O . GLY A 1 29 ? 15.150 -3.175 14.786 1.00 12.68 ? 43 GLY H O 1 ATOM 238 N N . ALA A 1 30 ? 13.671 -1.461 14.778 1.00 13.15 ? 44 ALA H N 1 ATOM 239 C CA . ALA A 1 30 ? 14.636 -0.398 15.045 1.00 10.36 ? 44 ALA H CA 1 ATOM 240 C C . ALA A 1 30 ? 13.823 0.857 15.316 1.00 10.80 ? 44 ALA H C 1 ATOM 241 O O . ALA A 1 30 ? 12.590 0.819 15.223 1.00 9.68 ? 44 ALA H O 1 ATOM 242 C CB . ALA A 1 30 ? 15.603 -0.200 13.845 1.00 11.81 ? 44 ALA H CB 1 ATOM 243 N N . SER A 1 31 ? 14.490 1.958 15.659 1.00 9.45 ? 45 SER H N 1 ATOM 244 C CA . SER A 1 31 ? 13.756 3.182 15.946 1.00 8.63 ? 45 SER H CA 1 ATOM 245 C C . SER A 1 31 ? 14.466 4.413 15.393 1.00 9.14 ? 45 SER H C 1 ATOM 246 O O . SER A 1 31 ? 15.698 4.443 15.284 1.00 13.29 ? 45 SER H O 1 ATOM 247 C CB . SER A 1 31 ? 13.541 3.337 17.454 1.00 9.67 ? 45 SER H CB 1 ATOM 248 O OG . SER A 1 31 ? 14.781 3.394 18.133 1.00 13.95 ? 45 SER H OG 1 ATOM 249 N N . LEU A 1 32 ? 13.682 5.431 15.062 1.00 10.77 ? 46 LEU H N 1 ATOM 250 C CA . LEU A 1 32 ? 14.227 6.668 14.528 1.00 11.88 ? 46 LEU H CA 1 ATOM 251 C C . LEU A 1 32 ? 14.480 7.632 15.671 1.00 14.36 ? 46 LEU H C 1 ATOM 252 O O . LEU A 1 32 ? 13.556 7.934 16.419 1.00 12.05 ? 46 LEU H O 1 ATOM 253 C CB . LEU A 1 32 ? 13.253 7.271 13.525 1.00 12.73 ? 46 LEU H CB 1 ATOM 254 C CG . LEU A 1 32 ? 13.717 8.498 12.757 1.00 11.60 ? 46 LEU H CG 1 ATOM 255 C CD1 . LEU A 1 32 ? 14.843 8.102 11.798 1.00 13.82 ? 46 LEU H CD1 1 ATOM 256 C CD2 . LEU A 1 32 ? 12.532 9.105 12.000 1.00 12.77 ? 46 LEU H CD2 1 ATOM 257 N N . ILE A 1 33 ? 15.719 8.086 15.841 1.00 14.66 ? 47 ILE H N 1 ATOM 258 C CA . ILE A 1 33 ? 15.991 9.010 16.949 1.00 12.40 ? 47 ILE H CA 1 ATOM 259 C C . ILE A 1 33 ? 16.416 10.403 16.489 1.00 14.65 ? 47 ILE H C 1 ATOM 260 O O . ILE A 1 33 ? 16.515 11.322 17.305 1.00 15.22 ? 47 ILE H O 1 ATOM 261 C CB . ILE A 1 33 ? 17.056 8.435 17.921 1.00 14.16 ? 47 ILE H CB 1 ATOM 262 C CG1 . ILE A 1 33 ? 18.382 8.136 17.209 1.00 15.24 ? 47 ILE H CG1 1 ATOM 263 C CG2 . ILE A 1 33 ? 16.504 7.206 18.632 1.00 13.52 ? 47 ILE H CG2 1 ATOM 264 C CD1 . ILE A 1 33 ? 19.534 7.797 18.185 1.00 15.91 ? 47 ILE H CD1 1 ATOM 265 N N . SER A 1 34 ? 16.648 10.563 15.186 1.00 13.86 ? 48 SER H N 1 ATOM 266 C CA . SER A 1 34 ? 16.881 11.869 14.573 1.00 15.32 ? 48 SER H CA 1 ATOM 267 C C . SER A 1 34 ? 16.687 11.695 13.072 1.00 20.08 ? 48 SER H C 1 ATOM 268 O O . SER A 1 34 ? 16.350 10.599 12.633 1.00 17.62 ? 48 SER H O 1 ATOM 269 C CB . SER A 1 34 ? 18.276 12.400 14.883 1.00 15.81 ? 48 SER H CB 1 ATOM 270 O OG . SER A 1 34 ? 19.237 11.814 14.021 1.00 20.24 ? 48 SER H OG 1 ATOM 271 N N . ASP A 1 35 ? 16.901 12.735 12.271 1.00 19.50 ? 49 ASP H N 1 ATOM 272 C CA . ASP A 1 35 ? 16.675 12.552 10.838 1.00 18.21 ? 49 ASP H CA 1 ATOM 273 C C . ASP A 1 35 ? 17.766 11.721 10.156 1.00 20.63 ? 49 ASP H C 1 ATOM 274 O O . ASP A 1 35 ? 17.611 11.337 9.001 1.00 23.26 ? 49 ASP H O 1 ATOM 275 C CB . ASP A 1 35 ? 16.519 13.906 10.123 1.00 19.92 ? 49 ASP H CB 1 ATOM 276 C CG . ASP A 1 35 ? 17.756 14.771 10.199 1.00 26.69 ? 49 ASP H CG 1 ATOM 277 O OD1 . ASP A 1 35 ? 18.737 14.389 10.853 1.00 27.47 ? 49 ASP H OD1 1 ATOM 278 O OD2 . ASP A 1 35 ? 17.735 15.865 9.599 1.00 34.41 ? 49 ASP H OD2 1 ATOM 279 N N . ARG A 1 36 ? 18.850 11.432 10.873 1.00 18.28 ? 50 ARG H N 1 ATOM 280 C CA . ARG A 1 36 ? 19.983 10.706 10.291 1.00 20.46 ? 50 ARG H CA 1 ATOM 281 C C . ARG A 1 36 ? 20.363 9.442 11.078 1.00 19.46 ? 50 ARG H C 1 ATOM 282 O O . ARG A 1 36 ? 21.214 8.673 10.624 1.00 19.75 ? 50 ARG H O 1 ATOM 283 C CB . ARG A 1 36 ? 21.233 11.605 10.203 1.00 27.21 ? 50 ARG H CB 1 ATOM 284 C CG . ARG A 1 36 ? 21.236 12.677 9.119 1.00 39.06 ? 50 ARG H CG 1 ATOM 285 C CD . ARG A 1 36 ? 21.363 12.088 7.717 1.00 42.96 ? 50 ARG H CD 1 ATOM 286 N NE . ARG A 1 36 ? 22.643 11.432 7.445 1.00 43.54 ? 50 ARG H NE 1 ATOM 287 C CZ . ARG A 1 36 ? 23.677 12.013 6.841 1.00 50.96 ? 50 ARG H CZ 1 ATOM 288 N NH1 . ARG A 1 36 ? 23.598 13.280 6.452 1.00 53.09 ? 50 ARG H NH1 1 ATOM 289 N NH2 . ARG A 1 36 ? 24.794 11.328 6.628 1.00 49.81 ? 50 ARG H NH2 1 ATOM 290 N N . TRP A 1 37 ? 19.768 9.238 12.255 1.00 14.85 ? 51 TRP H N 1 ATOM 291 C CA . TRP A 1 37 ? 20.214 8.147 13.127 1.00 15.88 ? 51 TRP H CA 1 ATOM 292 C C . TRP A 1 37 ? 19.112 7.186 13.522 1.00 17.01 ? 51 TRP H C 1 ATOM 293 O O . TRP A 1 37 ? 18.025 7.597 13.918 1.00 15.00 ? 51 TRP H O 1 ATOM 294 C CB . TRP A 1 37 ? 20.867 8.701 14.401 1.00 15.68 ? 51 TRP H CB 1 ATOM 295 C CG . TRP A 1 37 ? 22.197 9.338 14.147 1.00 15.82 ? 51 TRP H CG 1 ATOM 296 C CD1 . TRP A 1 37 ? 22.445 10.657 13.924 1.00 19.19 ? 51 TRP H CD1 1 ATOM 297 C CD2 . TRP A 1 37 ? 23.466 8.675 14.092 1.00 15.43 ? 51 TRP H CD2 1 ATOM 298 N NE1 . TRP A 1 37 ? 23.789 10.861 13.732 1.00 22.22 ? 51 TRP H NE1 1 ATOM 299 C CE2 . TRP A 1 37 ? 24.439 9.659 13.835 1.00 20.89 ? 51 TRP H CE2 1 ATOM 300 C CE3 . TRP A 1 37 ? 23.872 7.344 14.236 1.00 16.20 ? 51 TRP H CE3 1 ATOM 301 C CZ2 . TRP A 1 37 ? 25.794 9.354 13.713 1.00 23.29 ? 51 TRP H CZ2 1 ATOM 302 C CZ3 . TRP A 1 37 ? 25.215 7.045 14.129 1.00 17.50 ? 51 TRP H CZ3 1 ATOM 303 C CH2 . TRP A 1 37 ? 26.163 8.043 13.863 1.00 18.58 ? 51 TRP H CH2 1 ATOM 304 N N . VAL A 1 38 ? 19.421 5.896 13.434 1.00 14.29 ? 52 VAL H N 1 ATOM 305 C CA . VAL A 1 38 ? 18.486 4.835 13.781 1.00 12.38 ? 52 VAL H CA 1 ATOM 306 C C . VAL A 1 38 ? 19.113 3.933 14.845 1.00 10.78 ? 52 VAL H C 1 ATOM 307 O O . VAL A 1 38 ? 20.301 3.597 14.756 1.00 13.87 ? 52 VAL H O 1 ATOM 308 C CB . VAL A 1 38 ? 18.107 4.010 12.527 1.00 13.78 ? 52 VAL H CB 1 ATOM 309 C CG1 . VAL A 1 38 ? 17.270 2.789 12.883 1.00 13.98 ? 52 VAL H CG1 1 ATOM 310 C CG2 . VAL A 1 38 ? 17.358 4.884 11.522 1.00 14.08 ? 52 VAL H CG2 1 ATOM 311 N N . LEU A 1 39 ? 18.321 3.589 15.855 1.00 9.78 ? 53 LEU H N 1 ATOM 312 C CA . LEU A 1 39 ? 18.745 2.752 16.976 1.00 12.56 ? 53 LEU H CA 1 ATOM 313 C C . LEU A 1 39 ? 18.225 1.324 16.825 1.00 10.22 ? 53 LEU H C 1 ATOM 314 O O . LEU A 1 39 ? 17.073 1.125 16.448 1.00 12.48 ? 53 LEU H O 1 ATOM 315 C CB . LEU A 1 39 ? 18.226 3.368 18.282 1.00 14.62 ? 53 LEU H CB 1 ATOM 316 C CG . LEU A 1 39 ? 18.632 2.774 19.630 1.00 13.35 ? 53 LEU H CG 1 ATOM 317 C CD1 . LEU A 1 39 ? 20.122 2.856 19.838 1.00 14.49 ? 53 LEU H CD1 1 ATOM 318 C CD2 . LEU A 1 39 ? 17.897 3.514 20.757 1.00 14.08 ? 53 LEU H CD2 1 ATOM 319 N N . THR A 1 40 ? 19.051 0.330 17.135 1.00 9.88 ? 54 THR H N 1 ATOM 320 C CA . THR A 1 40 ? 18.585 -1.048 17.094 1.00 10.45 ? 54 THR H CA 1 ATOM 321 C C . THR A 1 40 ? 19.371 -1.907 18.095 1.00 10.71 ? 54 THR H C 1 ATOM 322 O O . THR A 1 40 ? 20.180 -1.385 18.868 1.00 11.28 ? 54 THR H O 1 ATOM 323 C CB . THR A 1 40 ? 18.667 -1.623 15.629 1.00 10.33 ? 54 THR H CB 1 ATOM 324 O OG1 . THR A 1 40 ? 17.928 -2.843 15.527 1.00 10.33 ? 54 THR H OG1 1 ATOM 325 C CG2 . THR A 1 40 ? 20.109 -1.841 15.162 1.00 13.50 ? 54 THR H CG2 1 ATOM 326 N N . ALA A 1 41 ? 19.088 -3.207 18.107 1.00 9.80 ? 55 ALA H N 1 ATOM 327 C CA . ALA A 1 41 ? 19.856 -4.172 18.898 1.00 10.89 ? 55 ALA H CA 1 ATOM 328 C C . ALA A 1 41 ? 21.097 -4.617 18.123 1.00 10.96 ? 55 ALA H C 1 ATOM 329 O O . ALA A 1 41 ? 21.016 -4.862 16.918 1.00 11.09 ? 55 ALA H O 1 ATOM 330 C CB . ALA A 1 41 ? 19.000 -5.372 19.246 1.00 11.46 ? 55 ALA H CB 1 ATOM 331 N N . ALA A 1 42 ? 22.240 -4.707 18.803 1.00 10.58 ? 56 ALA H N 1 ATOM 332 C CA . ALA A 1 42 ? 23.457 -5.216 18.167 1.00 11.74 ? 56 ALA H CA 1 ATOM 333 C C . ALA A 1 42 ? 23.252 -6.601 17.569 1.00 11.88 ? 56 ALA H C 1 ATOM 334 O O . ALA A 1 42 ? 23.795 -6.907 16.499 1.00 12.74 ? 56 ALA H O 1 ATOM 335 C CB . ALA A 1 42 ? 24.626 -5.249 19.176 1.00 11.59 ? 56 ALA H CB 1 ATOM 336 N N . HIS A 1 43 ? 22.473 -7.452 18.238 1.00 11.37 ? 57 HIS H N 1 ATOM 337 C CA . HIS A 1 43 ? 22.391 -8.832 17.762 1.00 14.65 ? 57 HIS H CA 1 ATOM 338 C C . HIS A 1 43 ? 21.615 -8.936 16.444 1.00 15.06 ? 57 HIS H C 1 ATOM 339 O O . HIS A 1 43 ? 21.688 -9.957 15.766 1.00 14.38 ? 57 HIS H O 1 ATOM 340 C CB . HIS A 1 43 ? 21.783 -9.762 18.832 1.00 12.94 ? 57 HIS H CB 1 ATOM 341 C CG . HIS A 1 43 ? 20.288 -9.786 18.846 1.00 11.41 ? 57 HIS H CG 1 ATOM 342 N ND1 . HIS A 1 43 ? 19.542 -9.051 19.743 1.00 14.49 ? 57 HIS H ND1 1 ATOM 343 C CD2 . HIS A 1 43 ? 19.399 -10.446 18.066 1.00 15.16 ? 57 HIS H CD2 1 ATOM 344 C CE1 . HIS A 1 43 ? 18.256 -9.257 19.509 1.00 13.69 ? 57 HIS H CE1 1 ATOM 345 N NE2 . HIS A 1 43 ? 18.143 -10.092 18.493 1.00 14.67 ? 57 HIS H NE2 1 ATOM 346 N N . CYS A 1 44 ? 20.893 -7.875 16.073 1.00 14.60 ? 58 CYS H N 1 ATOM 347 C CA . CYS A 1 44 ? 20.271 -7.782 14.749 1.00 13.31 ? 58 CYS H CA 1 ATOM 348 C C . CYS A 1 44 ? 21.305 -7.700 13.641 1.00 15.68 ? 58 CYS H C 1 ATOM 349 O O . CYS A 1 44 ? 21.028 -8.077 12.503 1.00 18.37 ? 58 CYS H O 1 ATOM 350 C CB . CYS A 1 44 ? 19.364 -6.556 14.660 1.00 15.04 ? 58 CYS H CB 1 ATOM 351 S SG . CYS A 1 44 ? 17.881 -6.683 15.631 1.00 15.18 ? 58 CYS H SG 1 ATOM 352 N N . LEU A 1 45 ? 22.495 -7.206 13.978 1.00 15.00 ? 59 LEU H N 1 ATOM 353 C CA . LEU A 1 45 ? 23.548 -6.981 12.991 1.00 15.03 ? 59 LEU H CA 1 ATOM 354 C C . LEU A 1 45 ? 24.713 -7.939 13.151 1.00 16.33 ? 59 LEU H C 1 ATOM 355 O O . LEU A 1 45 ? 25.373 -8.300 12.172 1.00 19.07 ? 59 LEU H O 1 ATOM 356 C CB . LEU A 1 45 ? 24.069 -5.546 13.089 1.00 15.82 ? 59 LEU H CB 1 ATOM 357 C CG . LEU A 1 45 ? 22.951 -4.520 12.956 1.00 16.66 ? 59 LEU H CG 1 ATOM 358 C CD1 . LEU A 1 45 ? 23.424 -3.118 13.272 1.00 20.49 ? 59 LEU H CD1 1 ATOM 359 C CD2 . LEU A 1 45 ? 22.404 -4.593 11.543 1.00 19.28 ? 59 LEU H CD2 1 ATOM 360 N N . LEU A 1 46 ? 24.978 -8.329 14.391 1.00 16.46 ? 60 LEU H N 1 ATOM 361 C CA . LEU A 1 46 ? 26.117 -9.184 14.683 1.00 15.71 ? 60 LEU H CA 1 ATOM 362 C C . LEU A 1 46 ? 25.766 -10.249 15.704 1.00 14.94 ? 60 LEU H C 1 ATOM 363 O O . LEU A 1 46 ? 25.486 -9.946 16.867 1.00 15.95 ? 60 LEU H O 1 ATOM 364 C CB . LEU A 1 46 ? 27.292 -8.343 15.191 1.00 16.11 ? 60 LEU H CB 1 ATOM 365 C CG . LEU A 1 46 ? 28.518 -9.114 15.682 1.00 16.99 ? 60 LEU H CG 1 ATOM 366 C CD1 . LEU A 1 46 ? 29.192 -9.852 14.523 1.00 17.73 ? 60 LEU H CD1 1 ATOM 367 C CD2 . LEU A 1 46 ? 29.496 -8.172 16.352 1.00 17.45 ? 60 LEU H CD2 1 ATOM 368 N N . TYR A 1 47 A 25.773 -11.503 15.276 1.00 15.55 ? 60 TYR H N 1 ATOM 369 C CA . TYR A 1 47 A 25.567 -12.596 16.211 1.00 15.88 ? 60 TYR H CA 1 ATOM 370 C C . TYR A 1 47 A 26.221 -13.851 15.641 1.00 16.26 ? 60 TYR H C 1 ATOM 371 O O . TYR A 1 47 A 25.591 -14.647 14.943 1.00 16.73 ? 60 TYR H O 1 ATOM 372 C CB . TYR A 1 47 A 24.075 -12.809 16.501 1.00 14.83 ? 60 TYR H CB 1 ATOM 373 C CG . TYR A 1 47 A 23.853 -13.699 17.703 1.00 15.62 ? 60 TYR H CG 1 ATOM 374 C CD1 . TYR A 1 47 A 24.280 -13.307 18.966 1.00 14.68 ? 60 TYR H CD1 1 ATOM 375 C CD2 . TYR A 1 47 A 23.243 -14.941 17.567 1.00 16.91 ? 60 TYR H CD2 1 ATOM 376 C CE1 . TYR A 1 47 A 24.102 -14.138 20.068 1.00 17.54 ? 60 TYR H CE1 1 ATOM 377 C CE2 . TYR A 1 47 A 23.054 -15.768 18.659 1.00 18.00 ? 60 TYR H CE2 1 ATOM 378 C CZ . TYR A 1 47 A 23.491 -15.359 19.906 1.00 17.47 ? 60 TYR H CZ 1 ATOM 379 O OH . TYR A 1 47 A 23.315 -16.188 20.994 1.00 20.27 ? 60 TYR H OH 1 ATOM 380 N N . PRO A 1 48 B 27.515 -14.022 15.924 1.00 16.87 ? 60 PRO H N 1 ATOM 381 C CA . PRO A 1 48 B 28.278 -15.159 15.392 1.00 18.06 ? 60 PRO H CA 1 ATOM 382 C C . PRO A 1 48 B 27.696 -16.561 15.634 1.00 18.04 ? 60 PRO H C 1 ATOM 383 O O . PRO A 1 48 B 27.901 -17.405 14.761 1.00 19.09 ? 60 PRO H O 1 ATOM 384 C CB . PRO A 1 48 B 29.631 -15.018 16.103 1.00 18.40 ? 60 PRO H CB 1 ATOM 385 C CG . PRO A 1 48 B 29.769 -13.541 16.294 1.00 17.92 ? 60 PRO H CG 1 ATOM 386 C CD . PRO A 1 48 B 28.379 -13.071 16.652 1.00 16.64 ? 60 PRO H CD 1 ATOM 387 N N . PRO A 1 49 C 27.025 -16.823 16.775 1.00 16.99 ? 60 PRO H N 1 ATOM 388 C CA . PRO A 1 49 C 26.476 -18.176 16.936 1.00 20.79 ? 60 PRO H CA 1 ATOM 389 C C . PRO A 1 49 C 25.487 -18.575 15.842 1.00 23.07 ? 60 PRO H C 1 ATOM 390 O O . PRO A 1 49 C 25.295 -19.764 15.590 1.00 25.69 ? 60 PRO H O 1 ATOM 391 C CB . PRO A 1 49 C 25.771 -18.102 18.295 1.00 17.75 ? 60 PRO H CB 1 ATOM 392 C CG . PRO A 1 49 C 26.531 -17.046 19.049 1.00 15.66 ? 60 PRO H CG 1 ATOM 393 C CD . PRO A 1 49 C 26.834 -16.018 18.004 1.00 15.84 ? 60 PRO H CD 1 ATOM 394 N N . TRP A 1 50 D 24.872 -17.589 15.197 1.00 20.62 ? 60 TRP H N 1 ATOM 395 C CA . TRP A 1 50 D 23.939 -17.853 14.102 1.00 21.53 ? 60 TRP H CA 1 ATOM 396 C C . TRP A 1 50 D 24.499 -17.422 12.753 1.00 22.38 ? 60 TRP H C 1 ATOM 397 O O . TRP A 1 50 D 23.745 -17.231 11.792 1.00 22.94 ? 60 TRP H O 1 ATOM 398 C CB . TRP A 1 50 D 22.611 -17.145 14.363 1.00 23.75 ? 60 TRP H CB 1 ATOM 399 C CG . TRP A 1 50 D 21.893 -17.702 15.549 1.00 25.74 ? 60 TRP H CG 1 ATOM 400 C CD1 . TRP A 1 50 D 22.195 -18.846 16.224 1.00 32.66 ? 60 TRP H CD1 1 ATOM 401 C CD2 . TRP A 1 50 D 20.751 -17.142 16.201 1.00 29.31 ? 60 TRP H CD2 1 ATOM 402 N NE1 . TRP A 1 50 D 21.313 -19.036 17.258 1.00 32.95 ? 60 TRP H NE1 1 ATOM 403 C CE2 . TRP A 1 50 D 20.412 -18.002 17.263 1.00 26.81 ? 60 TRP H CE2 1 ATOM 404 C CE3 . TRP A 1 50 D 19.979 -16.000 15.989 1.00 29.37 ? 60 TRP H CE3 1 ATOM 405 C CZ2 . TRP A 1 50 D 19.342 -17.754 18.113 1.00 32.04 ? 60 TRP H CZ2 1 ATOM 406 C CZ3 . TRP A 1 50 D 18.913 -15.754 16.836 1.00 30.71 ? 60 TRP H CZ3 1 ATOM 407 C CH2 . TRP A 1 50 D 18.605 -16.628 17.882 1.00 24.89 ? 60 TRP H CH2 1 ATOM 408 N N . ASP A 1 51 E 25.822 -17.279 12.690 1.00 20.38 ? 60 ASP H N 1 ATOM 409 C CA . ASP A 1 51 E 26.514 -16.827 11.484 1.00 21.39 ? 60 ASP H CA 1 ATOM 410 C C . ASP A 1 51 E 25.958 -15.519 10.932 1.00 22.25 ? 60 ASP H C 1 ATOM 411 O O . ASP A 1 51 E 25.910 -15.316 9.710 1.00 27.43 ? 60 ASP H O 1 ATOM 412 C CB . ASP A 1 51 E 26.451 -17.905 10.407 1.00 22.79 ? 60 ASP H CB 1 ATOM 413 C CG . ASP A 1 51 E 27.172 -19.160 10.819 1.00 36.17 ? 60 ASP H CG 1 ATOM 414 O OD1 . ASP A 1 51 E 28.332 -19.044 11.262 1.00 34.00 ? 60 ASP H OD1 1 ATOM 415 O OD2 . ASP A 1 51 E 26.576 -20.251 10.714 1.00 42.84 ? 60 ASP H OD2 1 ATOM 416 N N . LYS A 1 52 F 25.555 -14.631 11.832 1.00 18.88 ? 60 LYS H N 1 ATOM 417 C CA . LYS A 1 52 F 25.040 -13.331 11.426 1.00 18.43 ? 60 LYS H CA 1 ATOM 418 C C . LYS A 1 52 F 26.106 -12.244 11.575 1.00 18.89 ? 60 LYS H C 1 ATOM 419 O O . LYS A 1 52 F 26.643 -12.027 12.667 1.00 20.42 ? 60 LYS H O 1 ATOM 420 C CB . LYS A 1 52 F 23.806 -12.964 12.249 1.00 17.96 ? 60 LYS H CB 1 ATOM 421 C CG . LYS A 1 52 F 23.214 -11.632 11.858 1.00 30.25 ? 60 LYS H CG 1 ATOM 422 C CD . LYS A 1 52 F 22.136 -11.177 12.825 1.00 32.72 ? 60 LYS H CD 1 ATOM 423 C CE . LYS A 1 52 F 20.960 -12.134 12.861 1.00 40.55 ? 60 LYS H CE 1 ATOM 424 N NZ . LYS A 1 52 F 19.983 -11.707 13.908 1.00 45.41 ? 60 LYS H NZ 1 ATOM 425 N N . ASN A 1 53 G 26.391 -11.549 10.478 1.00 20.21 ? 60 ASN H N 1 ATOM 426 C CA . ASN A 1 53 G 27.323 -10.437 10.499 1.00 21.42 ? 60 ASN H CA 1 ATOM 427 C C . ASN A 1 53 G 27.067 -9.564 9.314 1.00 25.21 ? 60 ASN H C 1 ATOM 428 O O . ASN A 1 53 G 27.755 -9.657 8.299 1.00 24.66 ? 60 ASN H O 1 ATOM 429 C CB . ASN A 1 53 G 28.758 -10.926 10.555 1.00 29.12 ? 60 ASN H CB 1 ATOM 430 C CG . ASN A 1 53 G 29.841 -9.912 10.769 1.00 36.19 ? 60 ASN H CG 1 ATOM 431 O OD1 . ASN A 1 53 G 29.573 -8.708 10.803 1.00 30.48 ? 60 ASN H OD1 1 ATOM 432 N ND2 . ASN A 1 53 G 31.213 -10.354 10.944 1.00 45.84 ? 60 ASN H ND2 1 ATOM 433 N N . PHE A 1 54 H 26.057 -8.710 9.418 1.00 22.21 ? 60 PHE H N 1 ATOM 434 C CA . PHE A 1 54 H 25.675 -7.883 8.281 1.00 24.90 ? 60 PHE H CA 1 ATOM 435 C C . PHE A 1 54 H 26.577 -6.669 8.122 1.00 29.42 ? 60 PHE H C 1 ATOM 436 O O . PHE A 1 54 H 27.042 -6.092 9.101 1.00 32.50 ? 60 PHE H O 1 ATOM 437 C CB . PHE A 1 54 H 24.223 -7.425 8.416 1.00 20.29 ? 60 PHE H CB 1 ATOM 438 C CG . PHE A 1 54 H 23.222 -8.539 8.324 1.00 27.08 ? 60 PHE H CG 1 ATOM 439 C CD1 . PHE A 1 54 H 22.952 -9.144 7.105 1.00 25.36 ? 60 PHE H CD1 1 ATOM 440 C CD2 . PHE A 1 54 H 22.539 -8.970 9.449 1.00 24.62 ? 60 PHE H CD2 1 ATOM 441 C CE1 . PHE A 1 54 H 22.027 -10.162 7.012 1.00 27.57 ? 60 PHE H CE1 1 ATOM 442 C CE2 . PHE A 1 54 H 21.614 -9.992 9.364 1.00 25.99 ? 60 PHE H CE2 1 ATOM 443 C CZ . PHE A 1 54 H 21.358 -10.591 8.140 1.00 29.13 ? 60 PHE H CZ 1 ATOM 444 N N . THR A 1 55 I 26.821 -6.286 6.876 1.00 25.09 ? 60 THR H N 1 ATOM 445 C CA . THR A 1 55 I 27.503 -5.038 6.588 1.00 24.44 ? 60 THR H CA 1 ATOM 446 C C . THR A 1 55 I 26.468 -4.041 6.055 1.00 27.07 ? 60 THR H C 1 ATOM 447 O O . THR A 1 55 I 25.316 -4.404 5.813 1.00 23.72 ? 60 THR H O 1 ATOM 448 C CB . THR A 1 55 I 28.657 -5.243 5.585 1.00 30.43 ? 60 THR H CB 1 ATOM 449 O OG1 . THR A 1 55 I 29.259 -3.982 5.269 1.00 40.67 ? 60 THR H OG1 1 ATOM 450 C CG2 . THR A 1 55 I 28.155 -5.899 4.308 1.00 32.79 ? 60 THR H CG2 1 ATOM 451 N N . GLU A 1 56 ? 26.872 -2.788 5.892 1.00 26.34 ? 61 GLU H N 1 ATOM 452 C CA . GLU A 1 56 ? 25.935 -1.731 5.509 1.00 25.21 ? 61 GLU H CA 1 ATOM 453 C C . GLU A 1 56 ? 25.144 -2.046 4.242 1.00 24.24 ? 61 GLU H C 1 ATOM 454 O O . GLU A 1 56 ? 23.931 -1.836 4.201 1.00 24.24 ? 61 GLU H O 1 ATOM 455 C CB . GLU A 1 56 ? 26.676 -0.408 5.323 1.00 25.70 ? 61 GLU H CB 1 ATOM 456 C CG . GLU A 1 56 ? 27.157 0.233 6.612 1.00 23.91 ? 61 GLU H CG 1 ATOM 457 C CD . GLU A 1 56 ? 28.422 -0.401 7.173 1.00 27.99 ? 61 GLU H CD 1 ATOM 458 O OE1 . GLU A 1 56 ? 29.022 -1.269 6.498 1.00 30.93 ? 61 GLU H OE1 1 ATOM 459 O OE2 . GLU A 1 56 ? 28.828 -0.013 8.288 1.00 28.97 ? 61 GLU H OE2 1 ATOM 460 N N . ASN A 1 57 ? 25.820 -2.545 3.209 1.00 24.96 ? 62 ASN H N 1 ATOM 461 C CA . ASN A 1 57 ? 25.168 -2.723 1.915 1.00 32.57 ? 62 ASN H CA 1 ATOM 462 C C . ASN A 1 57 ? 24.202 -3.905 1.876 1.00 29.18 ? 62 ASN H C 1 ATOM 463 O O . ASN A 1 57 ? 23.466 -4.076 0.906 1.00 27.70 ? 62 ASN H O 1 ATOM 464 C CB . ASN A 1 57 ? 26.216 -2.875 0.809 1.00 39.61 ? 62 ASN H CB 1 ATOM 465 C CG . ASN A 1 57 ? 27.094 -1.644 0.662 1.00 46.26 ? 62 ASN H CG 1 ATOM 466 O OD1 . ASN A 1 57 ? 26.723 -0.545 1.079 1.00 46.29 ? 62 ASN H OD1 1 ATOM 467 N ND2 . ASN A 1 57 ? 28.266 -1.823 0.064 1.00 55.17 ? 62 ASN H ND2 1 ATOM 468 N N . ASP A 1 58 ? 24.197 -4.712 2.932 1.00 25.84 ? 63 ASP H N 1 ATOM 469 C CA . ASP A 1 58 ? 23.284 -5.846 3.024 1.00 29.70 ? 63 ASP H CA 1 ATOM 470 C C . ASP A 1 58 ? 21.858 -5.421 3.333 1.00 30.40 ? 63 ASP H C 1 ATOM 471 O O . ASP A 1 58 ? 20.918 -6.186 3.109 1.00 27.10 ? 63 ASP H O 1 ATOM 472 C CB . ASP A 1 58 ? 23.733 -6.827 4.109 1.00 28.76 ? 63 ASP H CB 1 ATOM 473 C CG . ASP A 1 58 ? 25.066 -7.474 3.809 1.00 31.65 ? 63 ASP H CG 1 ATOM 474 O OD1 . ASP A 1 58 ? 25.446 -7.565 2.618 1.00 28.00 ? 63 ASP H OD1 1 ATOM 475 O OD2 . ASP A 1 58 ? 25.729 -7.902 4.780 1.00 27.47 ? 63 ASP H OD2 1 ATOM 476 N N . LEU A 1 59 ? 21.704 -4.210 3.869 1.00 26.34 ? 64 LEU H N 1 ATOM 477 C CA . LEU A 1 59 ? 20.462 -3.810 4.521 1.00 25.30 ? 64 LEU H CA 1 ATOM 478 C C . LEU A 1 59 ? 19.845 -2.530 3.994 1.00 19.80 ? 64 LEU H C 1 ATOM 479 O O . LEU A 1 59 ? 20.524 -1.671 3.436 1.00 26.45 ? 64 LEU H O 1 ATOM 480 C CB . LEU A 1 59 ? 20.690 -3.620 6.026 1.00 30.29 ? 64 LEU H CB 1 ATOM 481 C CG . LEU A 1 59 ? 21.689 -4.553 6.697 1.00 37.50 ? 64 LEU H CG 1 ATOM 482 C CD1 . LEU A 1 59 ? 22.035 -4.058 8.078 1.00 37.60 ? 64 LEU H CD1 1 ATOM 483 C CD2 . LEU A 1 59 ? 21.099 -5.925 6.761 1.00 39.40 ? 64 LEU H CD2 1 ATOM 484 N N . LEU A 1 60 ? 18.542 -2.419 4.217 1.00 19.30 ? 65 LEU H N 1 ATOM 485 C CA . LEU A 1 60 ? 17.811 -1.179 4.027 1.00 20.43 ? 65 LEU H CA 1 ATOM 486 C C . LEU A 1 60 ? 17.032 -0.859 5.283 1.00 22.42 ? 65 LEU H C 1 ATOM 487 O O . LEU A 1 60 ? 16.713 -1.749 6.076 1.00 20.23 ? 65 LEU H O 1 ATOM 488 C CB . LEU A 1 60 ? 16.858 -1.275 2.844 1.00 24.16 ? 65 LEU H CB 1 ATOM 489 C CG . LEU A 1 60 ? 17.525 -1.373 1.482 1.00 26.69 ? 65 LEU H CG 1 ATOM 490 C CD1 . LEU A 1 60 ? 16.471 -1.606 0.428 1.00 23.30 ? 65 LEU H CD1 1 ATOM 491 C CD2 . LEU A 1 60 ? 18.301 -0.097 1.202 1.00 26.79 ? 65 LEU H CD2 1 ATOM 492 N N . VAL A 1 61 ? 16.742 0.420 5.462 1.00 19.32 ? 66 VAL H N 1 ATOM 493 C CA . VAL A 1 61 ? 15.906 0.870 6.552 1.00 17.72 ? 66 VAL H CA 1 ATOM 494 C C . VAL A 1 61 ? 14.599 1.375 5.952 1.00 15.56 ? 66 VAL H C 1 ATOM 495 O O . VAL A 1 61 ? 14.609 2.164 5.007 1.00 21.79 ? 66 VAL H O 1 ATOM 496 C CB . VAL A 1 61 ? 16.629 1.968 7.385 1.00 26.01 ? 66 VAL H CB 1 ATOM 497 C CG1 . VAL A 1 61 ? 15.695 3.036 7.840 1.00 31.64 ? 66 VAL H CG1 1 ATOM 498 C CG2 . VAL A 1 61 ? 17.312 1.343 8.567 1.00 23.58 ? 66 VAL H CG2 1 ATOM 499 N N . ARG A 1 62 ? 13.473 0.892 6.477 1.00 15.98 ? 67 ARG H N 1 ATOM 500 C CA . ARG A 1 62 ? 12.164 1.303 5.975 1.00 15.74 ? 67 ARG H CA 1 ATOM 501 C C . ARG A 1 62 ? 11.383 1.987 7.089 1.00 17.94 ? 67 ARG H C 1 ATOM 502 O O . ARG A 1 62 ? 11.102 1.394 8.125 1.00 15.64 ? 67 ARG H O 1 ATOM 503 C CB . ARG A 1 62 ? 11.381 0.107 5.410 1.00 14.97 ? 67 ARG H CB 1 ATOM 504 C CG . ARG A 1 62 ? 12.110 -0.624 4.288 1.00 18.15 ? 67 ARG H CG 1 ATOM 505 C CD . ARG A 1 62 ? 11.375 -1.866 3.794 1.00 20.23 ? 67 ARG H CD 1 ATOM 506 N NE . ARG A 1 62 ? 10.112 -1.574 3.108 1.00 19.10 ? 67 ARG H NE 1 ATOM 507 C CZ . ARG A 1 62 ? 9.408 -2.490 2.451 1.00 21.28 ? 67 ARG H CZ 1 ATOM 508 N NH1 . ARG A 1 62 ? 9.851 -3.741 2.382 1.00 21.56 ? 67 ARG H NH1 1 ATOM 509 N NH2 . ARG A 1 62 ? 8.262 -2.166 1.872 1.00 23.30 ? 67 ARG H NH2 1 ATOM 510 N N . ILE A 1 63 ? 11.034 3.245 6.851 1.00 12.99 ? 68 ILE H N 1 ATOM 511 C CA . ILE A 1 63 ? 10.499 4.120 7.883 1.00 14.18 ? 68 ILE H CA 1 ATOM 512 C C . ILE A 1 63 ? 9.099 4.567 7.491 1.00 15.01 ? 68 ILE H C 1 ATOM 513 O O . ILE A 1 63 ? 8.811 4.727 6.311 1.00 15.17 ? 68 ILE H O 1 ATOM 514 C CB . ILE A 1 63 ? 11.404 5.351 8.076 1.00 17.51 ? 68 ILE H CB 1 ATOM 515 C CG1 . ILE A 1 63 ? 12.871 4.936 8.071 1.00 19.66 ? 68 ILE H CG1 1 ATOM 516 C CG2 . ILE A 1 63 ? 11.069 6.093 9.359 1.00 17.51 ? 68 ILE H CG2 1 ATOM 517 C CD1 . ILE A 1 63 ? 13.851 6.099 8.152 1.00 26.20 ? 68 ILE H CD1 1 ATOM 518 N N . GLY A 1 64 ? 8.231 4.740 8.474 1.00 14.13 ? 69 GLY H N 1 ATOM 519 C CA . GLY A 1 64 ? 6.862 5.152 8.228 1.00 14.25 ? 69 GLY H CA 1 ATOM 520 C C . GLY A 1 64 ? 5.906 4.026 7.879 1.00 13.24 ? 69 GLY H C 1 ATOM 521 O O . GLY A 1 64 ? 4.806 4.282 7.390 1.00 15.95 ? 69 GLY H O 1 ATOM 522 N N . LYS A 1 65 ? 6.305 2.780 8.137 1.00 13.67 ? 70 LYS H N 1 ATOM 523 C CA . LYS A 1 65 ? 5.511 1.637 7.718 1.00 13.96 ? 70 LYS H CA 1 ATOM 524 C C . LYS A 1 65 ? 4.403 1.267 8.693 1.00 14.92 ? 70 LYS H C 1 ATOM 525 O O . LYS A 1 65 ? 4.480 1.550 9.904 1.00 15.79 ? 70 LYS H O 1 ATOM 526 C CB . LYS A 1 65 ? 6.411 0.407 7.490 1.00 14.09 ? 70 LYS H CB 1 ATOM 527 C CG . LYS A 1 65 ? 7.201 0.462 6.178 1.00 15.99 ? 70 LYS H CG 1 ATOM 528 C CD . LYS A 1 65 ? 7.924 -0.850 5.874 1.00 18.41 ? 70 LYS H CD 1 ATOM 529 C CE . LYS A 1 65 ? 6.954 -1.953 5.458 1.00 15.77 ? 70 LYS H CE 1 ATOM 530 N NZ . LYS A 1 65 ? 5.973 -1.501 4.418 1.00 16.98 ? 70 LYS H NZ 1 ATOM 531 N N . HIS A 1 66 ? 3.383 0.622 8.139 1.00 16.53 ? 71 HIS H N 1 ATOM 532 C CA . HIS A 1 66 ? 2.298 0.020 8.904 1.00 16.04 ? 71 HIS H CA 1 ATOM 533 C C . HIS A 1 66 ? 2.161 -1.442 8.473 1.00 19.27 ? 71 HIS H C 1 ATOM 534 O O . HIS A 1 66 ? 2.379 -2.364 9.268 1.00 18.50 ? 71 HIS H O 1 ATOM 535 C CB . HIS A 1 66 ? 0.993 0.797 8.693 1.00 17.70 ? 71 HIS H CB 1 ATOM 536 C CG . HIS A 1 66 ? -0.167 0.266 9.477 1.00 17.59 ? 71 HIS H CG 1 ATOM 537 N ND1 . HIS A 1 66 ? -0.214 0.298 10.857 1.00 16.40 ? 71 HIS H ND1 1 ATOM 538 C CD2 . HIS A 1 66 ? -1.325 -0.309 9.073 1.00 21.37 ? 71 HIS H CD2 1 ATOM 539 C CE1 . HIS A 1 66 ? -1.358 -0.221 11.266 1.00 18.32 ? 71 HIS H CE1 1 ATOM 540 N NE2 . HIS A 1 66 ? -2.046 -0.606 10.205 1.00 21.03 ? 71 HIS H NE2 1 ATOM 541 N N . SER A 1 67 ? 1.827 -1.653 7.206 1.00 19.67 ? 72 SER H N 1 ATOM 542 C CA . SER A 1 67 ? 1.800 -2.994 6.643 1.00 17.80 ? 72 SER H CA 1 ATOM 543 C C . SER A 1 67 ? 3.176 -3.649 6.749 1.00 20.75 ? 72 SER H C 1 ATOM 544 O O . SER A 1 67 ? 4.187 -3.005 6.492 1.00 23.79 ? 72 SER H O 1 ATOM 545 C CB . SER A 1 67 ? 1.371 -2.955 5.182 1.00 20.83 ? 72 SER H CB 1 ATOM 546 O OG . SER A 1 67 ? 1.461 -4.258 4.637 1.00 24.06 ? 72 SER H OG 1 ATOM 547 N N . ARG A 1 68 ? 3.213 -4.922 7.122 1.00 19.23 ? 73 ARG H N 1 ATOM 548 C CA . ARG A 1 68 ? 4.478 -5.662 7.173 1.00 20.55 ? 73 ARG H CA 1 ATOM 549 C C . ARG A 1 68 ? 5.066 -5.862 5.774 1.00 22.51 ? 73 ARG H C 1 ATOM 550 O O . ARG A 1 68 ? 6.228 -5.532 5.539 1.00 23.64 ? 73 ARG H O 1 ATOM 551 C CB . ARG A 1 68 ? 4.296 -7.020 7.859 1.00 19.51 ? 73 ARG H CB 1 ATOM 552 C CG . ARG A 1 68 ? 5.580 -7.858 7.960 1.00 22.97 ? 73 ARG H CG 1 ATOM 553 C CD . ARG A 1 68 ? 5.344 -9.159 8.712 1.00 26.83 ? 73 ARG H CD 1 ATOM 554 N NE . ARG A 1 68 ? 4.348 -9.974 8.025 1.00 23.71 ? 73 ARG H NE 1 ATOM 555 C CZ . ARG A 1 68 ? 4.637 -10.971 7.194 1.00 28.33 ? 73 ARG H CZ 1 ATOM 556 N NH1 . ARG A 1 68 ? 5.901 -11.295 6.955 1.00 27.75 ? 73 ARG H NH1 1 ATOM 557 N NH2 . ARG A 1 68 ? 3.659 -11.643 6.599 1.00 28.35 ? 73 ARG H NH2 1 ATOM 558 N N . THR A 1 69 ? 4.263 -6.381 4.845 1.00 20.29 ? 74 THR H N 1 ATOM 559 C CA . THR A 1 69 ? 4.808 -6.852 3.574 1.00 24.57 ? 74 THR H CA 1 ATOM 560 C C . THR A 1 69 ? 4.619 -5.915 2.381 1.00 23.67 ? 74 THR H C 1 ATOM 561 O O . THR A 1 69 ? 5.345 -6.023 1.393 1.00 30.86 ? 74 THR H O 1 ATOM 562 C CB . THR A 1 69 ? 4.207 -8.220 3.181 1.00 21.86 ? 74 THR H CB 1 ATOM 563 O OG1 . THR A 1 69 ? 2.802 -8.079 2.925 1.00 26.68 ? 74 THR H OG1 1 ATOM 564 C CG2 . THR A 1 69 ? 4.432 -9.245 4.272 1.00 25.25 ? 74 THR H CG2 1 ATOM 565 N N A ARG A 1 70 ? 3.645 -5.009 2.467 0.50 24.01 ? 75 ARG H N 1 ATOM 566 N N B ARG A 1 70 ? 3.657 -5.005 2.459 0.50 23.98 ? 75 ARG H N 1 ATOM 567 C CA A ARG A 1 70 ? 3.323 -4.118 1.351 0.50 27.30 ? 75 ARG H CA 1 ATOM 568 C CA B ARG A 1 70 ? 3.344 -4.172 1.305 0.50 27.27 ? 75 ARG H CA 1 ATOM 569 C C A ARG A 1 70 ? 4.411 -3.072 1.138 0.50 24.13 ? 75 ARG H C 1 ATOM 570 C C B ARG A 1 70 ? 4.342 -3.032 1.141 0.50 24.05 ? 75 ARG H C 1 ATOM 571 O O A ARG A 1 70 ? 5.103 -2.692 2.078 0.50 22.44 ? 75 ARG H O 1 ATOM 572 O O B ARG A 1 70 ? 4.906 -2.546 2.119 0.50 24.15 ? 75 ARG H O 1 ATOM 573 C CB A ARG A 1 70 ? 1.976 -3.413 1.582 0.50 28.52 ? 75 ARG H CB 1 ATOM 574 C CB B ARG A 1 70 ? 1.927 -3.608 1.414 0.50 29.32 ? 75 ARG H CB 1 ATOM 575 C CG A ARG A 1 70 ? 1.464 -2.621 0.375 0.50 31.96 ? 75 ARG H CG 1 ATOM 576 C CG B ARG A 1 70 ? 0.842 -4.659 1.609 0.50 34.61 ? 75 ARG H CG 1 ATOM 577 C CD A ARG A 1 70 ? 0.611 -1.413 0.758 0.50 27.10 ? 75 ARG H CD 1 ATOM 578 C CD B ARG A 1 70 ? 1.050 -5.868 0.711 0.50 36.73 ? 75 ARG H CD 1 ATOM 579 N NE A ARG A 1 70 ? 0.486 -0.479 -0.362 0.50 28.82 ? 75 ARG H NE 1 ATOM 580 N NE B ARG A 1 70 ? -0.193 -6.607 0.526 0.50 40.22 ? 75 ARG H NE 1 ATOM 581 C CZ A ARG A 1 70 ? 0.092 0.787 -0.252 0.50 24.78 ? 75 ARG H CZ 1 ATOM 582 C CZ B ARG A 1 70 ? -0.992 -6.462 -0.526 0.50 38.25 ? 75 ARG H CZ 1 ATOM 583 N NH1 A ARG A 1 70 ? -0.224 1.288 0.935 0.50 24.62 ? 75 ARG H NH1 1 ATOM 584 N NH1 B ARG A 1 70 ? -0.671 -5.608 -1.490 0.50 38.62 ? 75 ARG H NH1 1 ATOM 585 N NH2 A ARG A 1 70 ? 0.018 1.555 -1.332 0.50 20.54 ? 75 ARG H NH2 1 ATOM 586 N NH2 B ARG A 1 70 ? -2.107 -7.170 -0.615 0.50 38.20 ? 75 ARG H NH2 1 ATOM 587 N N . TYR A 1 71 ? 4.570 -2.621 -0.104 1.00 25.44 ? 76 TYR H N 1 ATOM 588 C CA . TYR A 1 71 ? 5.342 -1.419 -0.361 1.00 20.02 ? 76 TYR H CA 1 ATOM 589 C C . TYR A 1 71 ? 4.360 -0.251 -0.247 1.00 19.28 ? 76 TYR H C 1 ATOM 590 O O . TYR A 1 71 ? 3.480 -0.080 -1.102 1.00 24.13 ? 76 TYR H O 1 ATOM 591 C CB . TYR A 1 71 ? 6.033 -1.417 -1.732 1.00 23.55 ? 76 TYR H CB 1 ATOM 592 C CG . TYR A 1 71 ? 6.673 -0.072 -1.982 1.00 21.35 ? 76 TYR H CG 1 ATOM 593 C CD1 . TYR A 1 71 ? 7.709 0.373 -1.165 1.00 24.90 ? 76 TYR H CD1 1 ATOM 594 C CD2 . TYR A 1 71 ? 6.195 0.786 -2.971 1.00 26.76 ? 76 TYR H CD2 1 ATOM 595 C CE1 . TYR A 1 71 ? 8.279 1.613 -1.344 1.00 24.62 ? 76 TYR H CE1 1 ATOM 596 C CE2 . TYR A 1 71 ? 6.762 2.034 -3.163 1.00 27.60 ? 76 TYR H CE2 1 ATOM 597 C CZ . TYR A 1 71 ? 7.803 2.441 -2.342 1.00 26.25 ? 76 TYR H CZ 1 ATOM 598 O OH . TYR A 1 71 ? 8.380 3.678 -2.511 1.00 28.10 ? 76 TYR H OH 1 ATOM 599 N N . GLU A 1 72 ? 4.502 0.533 0.814 1.00 18.99 ? 77 GLU H N 1 ATOM 600 C CA . GLU A 1 72 ? 3.506 1.545 1.145 1.00 18.31 ? 77 GLU H CA 1 ATOM 601 C C . GLU A 1 72 ? 3.842 2.864 0.457 1.00 19.64 ? 77 GLU H C 1 ATOM 602 O O . GLU A 1 72 ? 4.342 3.827 1.051 1.00 18.23 ? 77 GLU H O 1 ATOM 603 C CB . GLU A 1 72 ? 3.387 1.662 2.659 1.00 16.91 ? 77 GLU H CB 1 ATOM 604 C CG . GLU A 1 72 ? 2.824 0.372 3.232 1.00 17.58 ? 77 GLU H CG 1 ATOM 605 C CD . GLU A 1 72 ? 2.798 0.348 4.741 1.00 19.96 ? 77 GLU H CD 1 ATOM 606 O OE1 . GLU A 1 72 ? 3.867 0.188 5.359 1.00 17.07 ? 77 GLU H OE1 1 ATOM 607 O OE2 . GLU A 1 72 ? 1.700 0.484 5.313 1.00 16.74 ? 77 GLU H OE2 1 ATOM 608 N N . ARG A 1 73 A 3.555 2.855 -0.840 1.00 19.52 ? 77 ARG H N 1 ATOM 609 C CA . ARG A 1 73 A 3.824 3.954 -1.747 1.00 20.57 ? 77 ARG H CA 1 ATOM 610 C C . ARG A 1 73 A 3.281 5.272 -1.202 1.00 20.95 ? 77 ARG H C 1 ATOM 611 O O . ARG A 1 73 A 2.140 5.320 -0.731 1.00 20.40 ? 77 ARG H O 1 ATOM 612 C CB . ARG A 1 73 A 3.207 3.625 -3.107 1.00 22.51 ? 77 ARG H CB 1 ATOM 613 C CG . ARG A 1 73 A 3.483 4.605 -4.214 1.00 25.41 ? 77 ARG H CG 1 ATOM 614 C CD . ARG A 1 73 A 3.193 3.958 -5.582 1.00 27.28 ? 77 ARG H CD 1 ATOM 615 N NE . ARG A 1 73 A 1.889 3.290 -5.634 1.00 28.08 ? 77 ARG H NE 1 ATOM 616 C CZ . ARG A 1 73 A 0.780 3.833 -6.124 1.00 27.92 ? 77 ARG H CZ 1 ATOM 617 N NH1 . ARG A 1 73 A 0.794 5.072 -6.618 1.00 29.48 ? 77 ARG H NH1 1 ATOM 618 N NH2 . ARG A 1 73 A -0.352 3.141 -6.122 1.00 30.79 ? 77 ARG H NH2 1 ATOM 619 N N . ASN A 1 74 ? 4.115 6.316 -1.251 1.00 19.40 ? 78 ASN H N 1 ATOM 620 C CA . ASN A 1 74 ? 3.779 7.676 -0.787 1.00 19.62 ? 78 ASN H CA 1 ATOM 621 C C . ASN A 1 74 ? 3.704 7.816 0.736 1.00 19.24 ? 78 ASN H C 1 ATOM 622 O O . ASN A 1 74 ? 3.316 8.866 1.252 1.00 20.07 ? 78 ASN H O 1 ATOM 623 C CB . ASN A 1 74 ? 2.445 8.157 -1.368 1.00 21.20 ? 78 ASN H CB 1 ATOM 624 C CG . ASN A 1 74 ? 2.467 8.317 -2.881 1.00 23.34 ? 78 ASN H CG 1 ATOM 625 O OD1 . ASN A 1 74 ? 3.413 7.929 -3.563 1.00 24.78 ? 78 ASN H OD1 1 ATOM 626 N ND2 . ASN A 1 74 ? 1.389 8.875 -3.413 1.00 20.68 ? 78 ASN H ND2 1 ATOM 627 N N . ILE A 1 75 ? 4.054 6.756 1.456 1.00 16.43 ? 79 ILE H N 1 ATOM 628 C CA . ILE A 1 75 ? 3.960 6.781 2.907 1.00 16.97 ? 79 ILE H CA 1 ATOM 629 C C . ILE A 1 75 ? 5.285 6.397 3.513 1.00 17.13 ? 79 ILE H C 1 ATOM 630 O O . ILE A 1 75 ? 5.891 7.186 4.230 1.00 16.49 ? 79 ILE H O 1 ATOM 631 C CB . ILE A 1 75 ? 2.858 5.849 3.420 1.00 15.16 ? 79 ILE H CB 1 ATOM 632 C CG1 . ILE A 1 75 ? 1.503 6.332 2.907 1.00 18.54 ? 79 ILE H CG1 1 ATOM 633 C CG2 . ILE A 1 75 ? 2.860 5.784 4.960 1.00 16.74 ? 79 ILE H CG2 1 ATOM 634 C CD1 . ILE A 1 75 ? 0.377 5.426 3.251 1.00 23.64 ? 79 ILE H CD1 1 ATOM 635 N N . GLU A 1 76 ? 5.749 5.189 3.224 1.00 16.68 ? 80 GLU H N 1 ATOM 636 C CA . GLU A 1 76 ? 7.026 4.789 3.774 1.00 19.57 ? 80 GLU H CA 1 ATOM 637 C C . GLU A 1 76 ? 8.155 5.429 2.985 1.00 16.72 ? 80 GLU H C 1 ATOM 638 O O . GLU A 1 76 ? 7.984 5.852 1.830 1.00 20.90 ? 80 GLU H O 1 ATOM 639 C CB . GLU A 1 76 ? 7.175 3.262 3.806 1.00 14.92 ? 80 GLU H CB 1 ATOM 640 C CG . GLU A 1 76 ? 7.418 2.607 2.466 1.00 16.04 ? 80 GLU H CG 1 ATOM 641 C CD . GLU A 1 76 ? 7.784 1.144 2.623 1.00 19.73 ? 80 GLU H CD 1 ATOM 642 O OE1 . GLU A 1 76 ? 8.961 0.860 2.937 1.00 20.24 ? 80 GLU H OE1 1 ATOM 643 O OE2 . GLU A 1 76 ? 6.901 0.277 2.451 1.00 19.26 ? 80 GLU H OE2 1 ATOM 644 N N . LYS A 1 77 ? 9.301 5.538 3.649 1.00 18.27 ? 81 LYS H N 1 ATOM 645 C CA . LYS A 1 77 ? 10.528 6.014 3.027 1.00 20.12 ? 81 LYS H CA 1 ATOM 646 C C . LYS A 1 77 ? 11.616 4.988 3.276 1.00 22.21 ? 81 LYS H C 1 ATOM 647 O O . LYS A 1 77 ? 11.724 4.439 4.373 1.00 19.71 ? 81 LYS H O 1 ATOM 648 C CB . LYS A 1 77 ? 10.946 7.380 3.583 1.00 19.53 ? 81 LYS H CB 1 ATOM 649 C CG . LYS A 1 77 ? 9.941 8.497 3.310 1.00 21.56 ? 81 LYS H CG 1 ATOM 650 C CD . LYS A 1 77 ? 9.706 8.700 1.824 1.00 27.55 ? 81 LYS H CD 1 ATOM 651 C CE . LYS A 1 77 ? 8.610 9.725 1.594 1.00 28.17 ? 81 LYS H CE 1 ATOM 652 N NZ . LYS A 1 77 ? 8.318 9.924 0.139 1.00 32.80 ? 81 LYS H NZ 1 ATOM 653 N N . ILE A 1 78 ? 12.423 4.737 2.252 1.00 20.74 ? 82 ILE H N 1 ATOM 654 C CA . ILE A 1 78 ? 13.454 3.713 2.325 1.00 20.47 ? 82 ILE H CA 1 ATOM 655 C C . ILE A 1 78 ? 14.837 4.360 2.269 1.00 19.80 ? 82 ILE H C 1 ATOM 656 O O . ILE A 1 78 ? 15.136 5.140 1.352 1.00 23.72 ? 82 ILE H O 1 ATOM 657 C CB . ILE A 1 78 ? 13.282 2.688 1.189 1.00 22.22 ? 82 ILE H CB 1 ATOM 658 C CG1 . ILE A 1 78 ? 11.879 2.069 1.271 1.00 22.53 ? 82 ILE H CG1 1 ATOM 659 C CG2 . ILE A 1 78 ? 14.381 1.631 1.248 1.00 20.08 ? 82 ILE H CG2 1 ATOM 660 C CD1 . ILE A 1 78 ? 11.624 0.925 0.319 1.00 23.97 ? 82 ILE H CD1 1 ATOM 661 N N . SER A 1 79 ? 15.668 4.055 3.262 1.00 21.62 ? 83 SER H N 1 ATOM 662 C CA . SER A 1 79 ? 16.965 4.705 3.406 1.00 24.43 ? 83 SER H CA 1 ATOM 663 C C . SER A 1 79 ? 18.103 3.705 3.338 1.00 24.10 ? 83 SER H C 1 ATOM 664 O O . SER A 1 79 ? 17.981 2.570 3.801 1.00 24.62 ? 83 SER H O 1 ATOM 665 C CB . SER A 1 79 ? 17.042 5.472 4.727 1.00 28.54 ? 83 SER H CB 1 ATOM 666 O OG . SER A 1 79 ? 16.042 6.470 4.806 1.00 28.34 ? 83 SER H OG 1 ATOM 667 N N . MET A 1 80 ? 19.220 4.132 2.761 1.00 28.62 ? 84 MET H N 1 ATOM 668 C CA . MET A 1 80 ? 20.418 3.308 2.751 1.00 27.15 ? 84 MET H CA 1 ATOM 669 C C . MET A 1 80 ? 21.301 3.645 3.945 1.00 22.16 ? 84 MET H C 1 ATOM 670 O O . MET A 1 80 ? 21.245 4.756 4.486 1.00 22.38 ? 84 MET H O 1 ATOM 671 C CB . MET A 1 80 ? 21.185 3.488 1.443 1.00 25.95 ? 84 MET H CB 1 ATOM 672 C CG . MET A 1 80 ? 20.397 3.064 0.215 1.00 26.16 ? 84 MET H CG 1 ATOM 673 S SD . MET A 1 80 ? 21.347 3.314 -1.291 1.00 44.28 ? 84 MET H SD 1 ATOM 674 C CE . MET A 1 80 ? 21.641 5.078 -1.205 1.00 40.91 ? 84 MET H CE 1 ATOM 675 N N . LEU A 1 81 ? 22.107 2.674 4.360 1.00 21.52 ? 85 LEU H N 1 ATOM 676 C CA . LEU A 1 81 ? 22.977 2.843 5.518 1.00 19.69 ? 85 LEU H CA 1 ATOM 677 C C . LEU A 1 81 ? 24.340 3.386 5.122 1.00 22.66 ? 85 LEU H C 1 ATOM 678 O O . LEU A 1 81 ? 24.988 2.866 4.212 1.00 26.40 ? 85 LEU H O 1 ATOM 679 C CB . LEU A 1 81 ? 23.168 1.516 6.263 1.00 20.66 ? 85 LEU H CB 1 ATOM 680 C CG . LEU A 1 81 ? 22.049 0.949 7.139 1.00 24.96 ? 85 LEU H CG 1 ATOM 681 C CD1 . LEU A 1 81 ? 20.761 0.704 6.363 1.00 30.30 ? 85 LEU H CD1 1 ATOM 682 C CD2 . LEU A 1 81 ? 22.506 -0.335 7.813 1.00 27.08 ? 85 LEU H CD2 1 ATOM 683 N N . GLU A 1 82 ? 24.772 4.431 5.815 1.00 22.02 ? 86 GLU H N 1 ATOM 684 C CA . GLU A 1 82 ? 26.117 4.946 5.646 1.00 23.63 ? 86 GLU H CA 1 ATOM 685 C C . GLU A 1 82 ? 27.095 4.149 6.510 1.00 23.13 ? 86 GLU H C 1 ATOM 686 O O . GLU A 1 82 ? 28.156 3.729 6.031 1.00 21.98 ? 86 GLU H O 1 ATOM 687 C CB . GLU A 1 82 ? 26.172 6.437 5.988 1.00 28.98 ? 86 GLU H CB 1 ATOM 688 C CG . GLU A 1 82 ? 27.575 7.014 6.016 1.00 34.02 ? 86 GLU H CG 1 ATOM 689 C CD . GLU A 1 82 ? 27.586 8.525 6.127 1.00 46.81 ? 86 GLU H CD 1 ATOM 690 O OE1 . GLU A 1 82 ? 26.709 9.173 5.517 1.00 49.98 ? 86 GLU H OE1 1 ATOM 691 O OE2 . GLU A 1 82 ? 28.473 9.064 6.823 1.00 51.37 ? 86 GLU H OE2 1 ATOM 692 N N . LYS A 1 83 ? 26.727 3.917 7.771 1.00 21.17 ? 87 LYS H N 1 ATOM 693 C CA . LYS A 1 83 ? 27.621 3.242 8.701 1.00 18.95 ? 87 LYS H CA 1 ATOM 694 C C . LYS A 1 83 ? 26.879 2.619 9.868 1.00 16.49 ? 87 LYS H C 1 ATOM 695 O O . LYS A 1 83 ? 25.934 3.205 10.402 1.00 19.39 ? 87 LYS H O 1 ATOM 696 C CB . LYS A 1 83 ? 28.671 4.218 9.235 1.00 21.39 ? 87 LYS H CB 1 ATOM 697 C CG . LYS A 1 83 ? 29.824 3.541 9.959 1.00 28.63 ? 87 LYS H CG 1 ATOM 698 C CD . LYS A 1 83 ? 30.673 2.760 8.966 1.00 32.70 ? 87 LYS H CD 1 ATOM 699 C CE . LYS A 1 83 ? 31.740 1.944 9.665 1.00 44.01 ? 87 LYS H CE 1 ATOM 700 N NZ . LYS A 1 83 ? 32.534 2.798 10.584 1.00 49.93 ? 87 LYS H NZ 1 ATOM 701 N N . ILE A 1 84 ? 27.326 1.427 10.248 1.00 17.42 ? 88 ILE H N 1 ATOM 702 C CA . ILE A 1 84 ? 26.861 0.724 11.434 1.00 15.74 ? 88 ILE H CA 1 ATOM 703 C C . ILE A 1 84 ? 27.860 0.925 12.563 1.00 15.63 ? 88 ILE H C 1 ATOM 704 O O . ILE A 1 84 ? 29.072 0.851 12.338 1.00 18.93 ? 88 ILE H O 1 ATOM 705 C CB . ILE A 1 84 ? 26.694 -0.782 11.149 1.00 19.23 ? 88 ILE H CB 1 ATOM 706 C CG1 . ILE A 1 84 ? 25.501 -1.023 10.223 1.00 19.06 ? 88 ILE H CG1 1 ATOM 707 C CG2 . ILE A 1 84 ? 26.537 -1.573 12.436 1.00 16.64 ? 88 ILE H CG2 1 ATOM 708 C CD1 . ILE A 1 84 ? 25.524 -2.398 9.549 1.00 20.98 ? 88 ILE H CD1 1 ATOM 709 N N . TYR A 1 85 ? 27.349 1.195 13.765 1.00 16.03 ? 89 TYR H N 1 ATOM 710 C CA . TYR A 1 85 ? 28.174 1.294 14.968 1.00 18.11 ? 89 TYR H CA 1 ATOM 711 C C . TYR A 1 85 ? 27.627 0.355 16.016 1.00 14.42 ? 89 TYR H C 1 ATOM 712 O O . TYR A 1 85 ? 26.511 0.539 16.497 1.00 16.04 ? 89 TYR H O 1 ATOM 713 C CB . TYR A 1 85 ? 28.204 2.720 15.528 1.00 18.32 ? 89 TYR H CB 1 ATOM 714 C CG . TYR A 1 85 ? 28.696 3.754 14.540 1.00 16.17 ? 89 TYR H CG 1 ATOM 715 C CD1 . TYR A 1 85 ? 30.049 4.041 14.423 1.00 19.71 ? 89 TYR H CD1 1 ATOM 716 C CD2 . TYR A 1 85 ? 27.807 4.425 13.718 1.00 21.06 ? 89 TYR H CD2 1 ATOM 717 C CE1 . TYR A 1 85 ? 30.498 4.985 13.512 1.00 23.97 ? 89 TYR H CE1 1 ATOM 718 C CE2 . TYR A 1 85 ? 28.247 5.367 12.808 1.00 22.14 ? 89 TYR H CE2 1 ATOM 719 C CZ . TYR A 1 85 ? 29.587 5.641 12.713 1.00 23.41 ? 89 TYR H CZ 1 ATOM 720 O OH . TYR A 1 85 ? 30.024 6.582 11.804 1.00 30.17 ? 89 TYR H OH 1 ATOM 721 N N . ILE A 1 86 ? 28.411 -0.657 16.368 1.00 14.20 ? 90 ILE H N 1 ATOM 722 C CA . ILE A 1 86 ? 28.015 -1.602 17.405 1.00 12.76 ? 90 ILE H CA 1 ATOM 723 C C . ILE A 1 86 ? 28.742 -1.270 18.710 1.00 13.89 ? 90 ILE H C 1 ATOM 724 O O . ILE A 1 86 ? 29.907 -0.866 18.684 1.00 16.43 ? 90 ILE H O 1 ATOM 725 C CB . ILE A 1 86 ? 28.325 -3.047 16.958 1.00 14.67 ? 90 ILE H CB 1 ATOM 726 C CG1 . ILE A 1 86 ? 27.529 -3.361 15.686 1.00 21.12 ? 90 ILE H CG1 1 ATOM 727 C CG2 . ILE A 1 86 ? 28.040 -4.056 18.073 1.00 16.46 ? 90 ILE H CG2 1 ATOM 728 C CD1 . ILE A 1 86 ? 27.761 -4.730 15.140 1.00 27.66 ? 90 ILE H CD1 1 ATOM 729 N N . HIS A 1 87 ? 28.065 -1.412 19.849 1.00 13.94 ? 91 HIS H N 1 ATOM 730 C CA . HIS A 1 87 ? 28.716 -1.119 21.122 1.00 11.82 ? 91 HIS H CA 1 ATOM 731 C C . HIS A 1 87 ? 29.993 -1.943 21.249 1.00 15.10 ? 91 HIS H C 1 ATOM 732 O O . HIS A 1 87 ? 29.980 -3.155 21.013 1.00 14.79 ? 91 HIS H O 1 ATOM 733 C CB . HIS A 1 87 ? 27.793 -1.406 22.309 1.00 13.90 ? 91 HIS H CB 1 ATOM 734 C CG . HIS A 1 87 ? 28.254 -0.761 23.580 1.00 12.91 ? 91 HIS H CG 1 ATOM 735 N ND1 . HIS A 1 87 ? 29.384 -1.168 24.253 1.00 14.45 ? 91 HIS H ND1 1 ATOM 736 C CD2 . HIS A 1 87 ? 27.761 0.290 24.278 1.00 15.51 ? 91 HIS H CD2 1 ATOM 737 C CE1 . HIS A 1 87 ? 29.564 -0.406 25.315 1.00 15.47 ? 91 HIS H CE1 1 ATOM 738 N NE2 . HIS A 1 87 ? 28.591 0.486 25.354 1.00 16.53 ? 91 HIS H NE2 1 ATOM 739 N N . PRO A 1 88 ? 31.105 -1.288 21.608 1.00 15.37 ? 92 PRO H N 1 ATOM 740 C CA . PRO A 1 88 ? 32.387 -1.998 21.673 1.00 17.07 ? 92 PRO H CA 1 ATOM 741 C C . PRO A 1 88 ? 32.425 -3.100 22.728 1.00 19.19 ? 92 PRO H C 1 ATOM 742 O O . PRO A 1 88 ? 33.272 -3.987 22.637 1.00 19.78 ? 92 PRO H O 1 ATOM 743 C CB . PRO A 1 88 ? 33.387 -0.887 22.015 1.00 20.51 ? 92 PRO H CB 1 ATOM 744 C CG . PRO A 1 88 ? 32.557 0.195 22.630 1.00 23.74 ? 92 PRO H CG 1 ATOM 745 C CD . PRO A 1 88 ? 31.253 0.146 21.908 1.00 16.20 ? 92 PRO H CD 1 ATOM 746 N N . ARG A 1 89 ? 31.526 -3.053 23.705 1.00 14.78 ? 93 ARG H N 1 ATOM 747 C CA . ARG A 1 89 ? 31.509 -4.088 24.742 1.00 17.18 ? 93 ARG H CA 1 ATOM 748 C C . ARG A 1 89 ? 30.224 -4.919 24.672 1.00 18.79 ? 93 ARG H C 1 ATOM 749 O O . ARG A 1 89 ? 29.843 -5.583 25.635 1.00 16.88 ? 93 ARG H O 1 ATOM 750 C CB . ARG A 1 89 ? 31.674 -3.462 26.126 1.00 16.54 ? 93 ARG H CB 1 ATOM 751 C CG . ARG A 1 89 ? 32.991 -2.701 26.314 1.00 19.40 ? 93 ARG H CG 1 ATOM 752 C CD . ARG A 1 89 ? 33.162 -2.227 27.755 1.00 21.44 ? 93 ARG H CD 1 ATOM 753 N NE . ARG A 1 89 ? 33.301 -3.344 28.687 1.00 22.50 ? 93 ARG H NE 1 ATOM 754 C CZ . ARG A 1 89 ? 33.262 -3.217 30.013 1.00 22.21 ? 93 ARG H CZ 1 ATOM 755 N NH1 . ARG A 1 89 ? 33.084 -2.025 30.561 1.00 22.45 ? 93 ARG H NH1 1 ATOM 756 N NH2 . ARG A 1 89 ? 33.396 -4.284 30.794 1.00 24.69 ? 93 ARG H NH2 1 ATOM 757 N N . TYR A 1 90 ? 29.559 -4.890 23.521 1.00 14.78 ? 94 TYR H N 1 ATOM 758 C CA . TYR A 1 90 ? 28.463 -5.814 23.262 1.00 11.78 ? 94 TYR H CA 1 ATOM 759 C C . TYR A 1 90 ? 28.921 -7.255 23.468 1.00 15.54 ? 94 TYR H C 1 ATOM 760 O O . TYR A 1 90 ? 29.906 -7.701 22.867 1.00 16.34 ? 94 TYR H O 1 ATOM 761 C CB . TYR A 1 90 ? 27.951 -5.602 21.829 1.00 14.31 ? 94 TYR H CB 1 ATOM 762 C CG . TYR A 1 90 ? 27.125 -6.723 21.232 1.00 13.63 ? 94 TYR H CG 1 ATOM 763 C CD1 . TYR A 1 90 ? 26.008 -7.229 21.889 1.00 13.79 ? 94 TYR H CD1 1 ATOM 764 C CD2 . TYR A 1 90 ? 27.443 -7.236 19.982 1.00 12.77 ? 94 TYR H CD2 1 ATOM 765 C CE1 . TYR A 1 90 ? 25.243 -8.250 21.319 1.00 13.17 ? 94 TYR H CE1 1 ATOM 766 C CE2 . TYR A 1 90 ? 26.679 -8.233 19.401 1.00 13.64 ? 94 TYR H CE2 1 ATOM 767 C CZ . TYR A 1 90 ? 25.594 -8.742 20.076 1.00 11.27 ? 94 TYR H CZ 1 ATOM 768 O OH . TYR A 1 90 ? 24.848 -9.741 19.492 1.00 14.54 ? 94 TYR H OH 1 ATOM 769 N N . ASN A 1 91 ? 28.213 -7.965 24.337 1.00 12.30 ? 95 ASN H N 1 ATOM 770 C CA . ASN A 1 91 ? 28.576 -9.336 24.713 1.00 15.59 ? 95 ASN H CA 1 ATOM 771 C C . ASN A 1 91 ? 27.724 -10.360 23.961 1.00 15.84 ? 95 ASN H C 1 ATOM 772 O O . ASN A 1 91 ? 26.698 -10.829 24.447 1.00 15.83 ? 95 ASN H O 1 ATOM 773 C CB . ASN A 1 91 ? 28.440 -9.515 26.229 1.00 15.69 ? 95 ASN H CB 1 ATOM 774 C CG . ASN A 1 91 ? 29.054 -10.818 26.733 1.00 16.82 ? 95 ASN H CG 1 ATOM 775 O OD1 . ASN A 1 91 ? 29.298 -11.740 25.964 1.00 18.67 ? 95 ASN H OD1 1 ATOM 776 N ND2 . ASN A 1 91 ? 29.292 -10.894 28.034 1.00 19.73 ? 95 ASN H ND2 1 ATOM 777 N N . TRP A 1 92 ? 28.146 -10.713 22.756 1.00 14.30 ? 96 TRP H N 1 ATOM 778 C CA . TRP A 1 92 ? 27.404 -11.721 22.011 1.00 16.33 ? 96 TRP H CA 1 ATOM 779 C C . TRP A 1 92 ? 27.779 -13.131 22.454 1.00 13.48 ? 96 TRP H C 1 ATOM 780 O O . TRP A 1 92 ? 27.070 -14.089 22.141 1.00 15.88 ? 96 TRP H O 1 ATOM 781 C CB . TRP A 1 92 ? 27.631 -11.572 20.504 1.00 17.39 ? 96 TRP H CB 1 ATOM 782 C CG . TRP A 1 92 ? 29.079 -11.531 20.072 1.00 15.47 ? 96 TRP H CG 1 ATOM 783 C CD1 . TRP A 1 92 ? 29.830 -10.415 19.826 1.00 18.85 ? 96 TRP H CD1 1 ATOM 784 C CD2 . TRP A 1 92 ? 29.937 -12.655 19.821 1.00 14.48 ? 96 TRP H CD2 1 ATOM 785 N NE1 . TRP A 1 92 ? 31.106 -10.775 19.442 1.00 18.20 ? 96 TRP H NE1 1 ATOM 786 C CE2 . TRP A 1 92 ? 31.194 -12.144 19.428 1.00 16.82 ? 96 TRP H CE2 1 ATOM 787 C CE3 . TRP A 1 92 ? 29.760 -14.043 19.877 1.00 15.87 ? 96 TRP H CE3 1 ATOM 788 C CZ2 . TRP A 1 92 ? 32.270 -12.973 19.094 1.00 16.49 ? 96 TRP H CZ2 1 ATOM 789 C CZ3 . TRP A 1 92 ? 30.837 -14.868 19.552 1.00 18.61 ? 96 TRP H CZ3 1 ATOM 790 C CH2 . TRP A 1 92 ? 32.075 -14.328 19.172 1.00 16.51 ? 96 TRP H CH2 1 ATOM 791 N N . ARG A 1 93 ? 28.889 -13.274 23.168 1.00 13.97 ? 97 ARG H N 1 ATOM 792 C CA A ARG A 1 93 ? 29.345 -14.604 23.553 0.51 16.77 ? 97 ARG H CA 1 ATOM 793 C CA B ARG A 1 93 ? 29.363 -14.595 23.574 0.49 16.98 ? 97 ARG H CA 1 ATOM 794 C C . ARG A 1 93 ? 28.496 -15.213 24.660 1.00 17.53 ? 97 ARG H C 1 ATOM 795 O O . ARG A 1 93 ? 28.310 -16.432 24.701 1.00 18.80 ? 97 ARG H O 1 ATOM 796 C CB A ARG A 1 93 ? 30.814 -14.563 23.985 0.51 17.66 ? 97 ARG H CB 1 ATOM 797 C CB B ARG A 1 93 ? 30.810 -14.525 24.075 0.49 15.47 ? 97 ARG H CB 1 ATOM 798 C CG A ARG A 1 93 ? 31.759 -14.309 22.825 0.51 16.23 ? 97 ARG H CG 1 ATOM 799 C CG B ARG A 1 93 ? 31.819 -14.026 23.054 0.49 17.27 ? 97 ARG H CG 1 ATOM 800 C CD A ARG A 1 93 ? 33.196 -14.176 23.268 0.51 16.69 ? 97 ARG H CD 1 ATOM 801 C CD B ARG A 1 93 ? 33.230 -14.288 23.550 0.49 18.30 ? 97 ARG H CD 1 ATOM 802 N NE A ARG A 1 93 ? 34.085 -14.055 22.118 0.51 17.04 ? 97 ARG H NE 1 ATOM 803 N NE B ARG A 1 93 ? 33.435 -15.715 23.756 0.49 22.37 ? 97 ARG H NE 1 ATOM 804 C CZ A ARG A 1 93 ? 34.635 -15.094 21.497 0.51 26.26 ? 97 ARG H CZ 1 ATOM 805 C CZ B ARG A 1 93 ? 33.820 -16.550 22.797 0.49 19.04 ? 97 ARG H CZ 1 ATOM 806 N NH1 A ARG A 1 93 ? 34.383 -16.326 21.919 0.51 22.42 ? 97 ARG H NH1 1 ATOM 807 N NH1 B ARG A 1 93 ? 34.065 -16.093 21.578 0.49 22.97 ? 97 ARG H NH1 1 ATOM 808 N NH2 A ARG A 1 93 ? 35.434 -14.904 20.458 0.51 32.19 ? 97 ARG H NH2 1 ATOM 809 N NH2 B ARG A 1 93 ? 33.969 -17.836 23.060 0.49 19.04 ? 97 ARG H NH2 1 ATOM 810 N N . GLU A 1 94 A 27.974 -14.371 25.552 1.00 14.59 ? 97 GLU H N 1 ATOM 811 C CA . GLU A 1 94 A 27.316 -14.899 26.742 1.00 15.46 ? 97 GLU H CA 1 ATOM 812 C C . GLU A 1 94 A 25.833 -14.559 26.864 1.00 20.83 ? 97 GLU H C 1 ATOM 813 O O . GLU A 1 94 A 24.990 -15.447 26.743 1.00 23.49 ? 97 GLU H O 1 ATOM 814 C CB . GLU A 1 94 A 28.035 -14.417 28.010 1.00 19.23 ? 97 GLU H CB 1 ATOM 815 C CG . GLU A 1 94 A 27.413 -15.006 29.269 1.00 25.27 ? 97 GLU H CG 1 ATOM 816 C CD . GLU A 1 94 A 27.955 -14.422 30.560 1.00 35.42 ? 97 GLU H CD 1 ATOM 817 O OE1 . GLU A 1 94 A 28.908 -13.611 30.509 1.00 36.70 ? 97 GLU H OE1 1 ATOM 818 O OE2 . GLU A 1 94 A 27.412 -14.786 31.630 1.00 31.56 ? 97 GLU H OE2 1 ATOM 819 N N . ASN A 1 95 ? 25.515 -13.292 27.124 1.00 15.35 ? 98 ASN H N 1 ATOM 820 C CA . ASN A 1 95 ? 24.165 -12.928 27.560 1.00 14.60 ? 98 ASN H CA 1 ATOM 821 C C . ASN A 1 95 ? 23.571 -11.697 26.888 1.00 13.31 ? 98 ASN H C 1 ATOM 822 O O . ASN A 1 95 ? 22.601 -11.124 27.384 1.00 15.45 ? 98 ASN H O 1 ATOM 823 C CB . ASN A 1 95 ? 24.173 -12.701 29.076 1.00 14.90 ? 98 ASN H CB 1 ATOM 824 C CG . ASN A 1 95 ? 25.126 -11.595 29.489 1.00 15.74 ? 98 ASN H CG 1 ATOM 825 O OD1 . ASN A 1 95 ? 25.870 -11.063 28.659 1.00 13.39 ? 98 ASN H OD1 1 ATOM 826 N ND2 . ASN A 1 95 ? 25.106 -11.235 30.774 1.00 14.39 ? 98 ASN H ND2 1 ATOM 827 N N . LEU A 1 96 ? 24.161 -11.288 25.766 1.00 13.69 ? 99 LEU H N 1 ATOM 828 C CA . LEU A 1 96 ? 23.725 -10.095 25.038 1.00 12.06 ? 99 LEU H CA 1 ATOM 829 C C . LEU A 1 96 ? 23.828 -8.821 25.881 1.00 13.87 ? 99 LEU H C 1 ATOM 830 O O . LEU A 1 96 ? 23.055 -7.890 25.689 1.00 12.09 ? 99 LEU H O 1 ATOM 831 C CB . LEU A 1 96 ? 22.285 -10.262 24.526 1.00 13.66 ? 99 LEU H CB 1 ATOM 832 C CG . LEU A 1 96 ? 22.070 -10.624 23.055 1.00 23.53 ? 99 LEU H CG 1 ATOM 833 C CD1 . LEU A 1 96 ? 23.131 -11.566 22.525 1.00 19.84 ? 99 LEU H CD1 1 ATOM 834 C CD2 . LEU A 1 96 ? 20.661 -11.191 22.834 1.00 17.34 ? 99 LEU H CD2 1 ATOM 835 N N . ASP A 1 97 ? 24.770 -8.778 26.813 1.00 11.61 ? 100 ASP H N 1 ATOM 836 C CA . ASP A 1 97 ? 25.003 -7.545 27.559 1.00 11.75 ? 100 ASP H CA 1 ATOM 837 C C . ASP A 1 97 ? 25.349 -6.409 26.588 1.00 10.48 ? 100 ASP H C 1 ATOM 838 O O . ASP A 1 97 ? 26.123 -6.618 25.648 1.00 13.67 ? 100 ASP H O 1 ATOM 839 C CB . ASP A 1 97 ? 26.127 -7.764 28.573 1.00 12.21 ? 100 ASP H CB 1 ATOM 840 C CG . ASP A 1 97 ? 26.171 -6.690 29.654 1.00 13.96 ? 100 ASP H CG 1 ATOM 841 O OD1 . ASP A 1 97 ? 25.184 -5.944 29.838 1.00 14.31 ? 100 ASP H OD1 1 ATOM 842 O OD2 . ASP A 1 97 ? 27.207 -6.612 30.340 1.00 18.53 ? 100 ASP H OD2 1 ATOM 843 N N . ARG A 1 98 ? 24.742 -5.240 26.799 1.00 10.10 ? 101 ARG H N 1 ATOM 844 C CA . ARG A 1 98 ? 24.930 -4.044 25.954 1.00 10.32 ? 101 ARG H CA 1 ATOM 845 C C . ARG A 1 98 ? 24.494 -4.304 24.507 1.00 11.60 ? 101 ARG H C 1 ATOM 846 O O . ARG A 1 98 ? 25.232 -4.047 23.545 1.00 12.71 ? 101 ARG H O 1 ATOM 847 C CB . ARG A 1 98 ? 26.386 -3.558 26.018 1.00 13.68 ? 101 ARG H CB 1 ATOM 848 C CG . ARG A 1 98 ? 26.896 -3.392 27.452 1.00 18.84 ? 101 ARG H CG 1 ATOM 849 C CD . ARG A 1 98 ? 28.370 -3.001 27.520 1.00 19.06 ? 101 ARG H CD 1 ATOM 850 N NE . ARG A 1 98 ? 28.925 -3.223 28.861 1.00 21.26 ? 101 ARG H NE 1 ATOM 851 C CZ . ARG A 1 98 ? 29.511 -4.352 29.255 1.00 23.28 ? 101 ARG H CZ 1 ATOM 852 N NH1 . ARG A 1 98 ? 29.636 -5.373 28.419 1.00 18.49 ? 101 ARG H NH1 1 ATOM 853 N NH2 . ARG A 1 98 ? 29.977 -4.463 30.494 1.00 29.14 ? 101 ARG H NH2 1 ATOM 854 N N . ASP A 1 99 ? 23.284 -4.826 24.365 1.00 12.21 ? 102 ASP H N 1 ATOM 855 C CA . ASP A 1 99 ? 22.754 -5.201 23.060 1.00 10.77 ? 102 ASP H CA 1 ATOM 856 C C . ASP A 1 99 ? 22.221 -3.957 22.339 1.00 12.52 ? 102 ASP H C 1 ATOM 857 O O . ASP A 1 99 ? 21.017 -3.687 22.329 1.00 11.58 ? 102 ASP H O 1 ATOM 858 C CB . ASP A 1 99 ? 21.665 -6.259 23.235 1.00 10.57 ? 102 ASP H CB 1 ATOM 859 C CG . ASP A 1 99 ? 21.228 -6.874 21.927 1.00 12.31 ? 102 ASP H CG 1 ATOM 860 O OD1 . ASP A 1 99 ? 21.882 -6.647 20.883 1.00 11.79 ? 102 ASP H OD1 1 ATOM 861 O OD2 . ASP A 1 99 ? 20.231 -7.622 21.965 1.00 13.88 ? 102 ASP H OD2 1 ATOM 862 N N . ILE A 1 100 ? 23.132 -3.188 21.747 1.00 10.63 ? 103 ILE H N 1 ATOM 863 C CA . ILE A 1 100 ? 22.760 -1.890 21.194 1.00 10.33 ? 103 ILE H CA 1 ATOM 864 C C . ILE A 1 100 ? 23.668 -1.541 20.021 1.00 11.15 ? 103 ILE H C 1 ATOM 865 O O . ILE A 1 100 ? 24.856 -1.850 20.025 1.00 11.67 ? 103 ILE H O 1 ATOM 866 C CB . ILE A 1 100 ? 22.805 -0.781 22.292 1.00 11.16 ? 103 ILE H CB 1 ATOM 867 C CG1 . ILE A 1 100 ? 22.143 0.509 21.800 1.00 10.78 ? 103 ILE H CG1 1 ATOM 868 C CG2 . ILE A 1 100 ? 24.243 -0.509 22.796 1.00 13.73 ? 103 ILE H CG2 1 ATOM 869 C CD1 . ILE A 1 100 ? 21.876 1.532 22.941 1.00 11.69 ? 103 ILE H CD1 1 ATOM 870 N N . ALA A 1 101 ? 23.086 -0.933 18.994 1.00 9.89 ? 104 ALA H N 1 ATOM 871 C CA . ALA A 1 101 ? 23.846 -0.499 17.826 1.00 10.58 ? 104 ALA H CA 1 ATOM 872 C C . ALA A 1 101 ? 23.178 0.725 17.247 1.00 13.73 ? 104 ALA H C 1 ATOM 873 O O . ALA A 1 101 ? 21.965 0.905 17.389 1.00 13.86 ? 104 ALA H O 1 ATOM 874 C CB . ALA A 1 101 ? 23.929 -1.599 16.778 1.00 13.92 ? 104 ALA H CB 1 ATOM 875 N N . LEU A 1 102 ? 23.981 1.573 16.610 1.00 13.94 ? 105 LEU H N 1 ATOM 876 C CA . LEU A 1 102 ? 23.472 2.722 15.870 1.00 15.04 ? 105 LEU H CA 1 ATOM 877 C C . LEU A 1 102 ? 23.717 2.549 14.382 1.00 16.64 ? 105 LEU H C 1 ATOM 878 O O . LEU A 1 102 ? 24.702 1.938 13.975 1.00 16.39 ? 105 LEU H O 1 ATOM 879 C CB . LEU A 1 102 ? 24.143 4.007 16.353 1.00 12.70 ? 105 LEU H CB 1 ATOM 880 C CG . LEU A 1 102 ? 23.702 4.495 17.723 1.00 15.91 ? 105 LEU H CG 1 ATOM 881 C CD1 . LEU A 1 102 ? 24.747 5.429 18.305 1.00 17.97 ? 105 LEU H CD1 1 ATOM 882 C CD2 . LEU A 1 102 ? 22.357 5.194 17.596 1.00 15.60 ? 105 LEU H CD2 1 ATOM 883 N N . MET A 1 103 ? 22.821 3.104 13.569 1.00 15.68 ? 106 MET H N 1 ATOM 884 C CA . MET A 1 103 ? 23.013 3.121 12.127 1.00 16.87 ? 106 MET H CA 1 ATOM 885 C C . MET A 1 103 ? 22.836 4.544 11.655 1.00 15.19 ? 106 MET H C 1 ATOM 886 O O . MET A 1 103 ? 21.810 5.162 11.941 1.00 16.02 ? 106 MET H O 1 ATOM 887 C CB . MET A 1 103 ? 22.017 2.185 11.425 1.00 21.60 ? 106 MET H CB 1 ATOM 888 C CG . MET A 1 103 ? 22.230 0.710 11.768 1.00 28.23 ? 106 MET H CG 1 ATOM 889 S SD . MET A 1 103 ? 20.890 -0.384 11.246 1.00 26.37 ? 106 MET H SD 1 ATOM 890 C CE . MET A 1 103 ? 19.554 0.228 12.250 1.00 23.74 ? 106 MET H CE 1 ATOM 891 N N . LYS A 1 104 ? 23.829 5.074 10.952 1.00 15.94 ? 107 LYS H N 1 ATOM 892 C CA . LYS A 1 104 ? 23.686 6.390 10.351 1.00 18.88 ? 107 LYS H CA 1 ATOM 893 C C . LYS A 1 104 ? 23.190 6.262 8.914 1.00 18.65 ? 107 LYS H C 1 ATOM 894 O O . LYS A 1 104 ? 23.739 5.486 8.135 1.00 19.27 ? 107 LYS H O 1 ATOM 895 C CB . LYS A 1 104 ? 25.012 7.148 10.380 1.00 22.36 ? 107 LYS H CB 1 ATOM 896 C CG . LYS A 1 104 ? 24.885 8.590 9.907 1.00 26.77 ? 107 LYS H CG 1 ATOM 897 C CD . LYS A 1 104 ? 26.220 9.307 9.898 1.00 30.00 ? 107 LYS H CD 1 ATOM 898 C CE . LYS A 1 104 ? 25.997 10.802 9.736 1.00 40.87 ? 107 LYS H CE 1 ATOM 899 N NZ . LYS A 1 104 ? 27.256 11.535 9.440 1.00 49.30 ? 107 LYS H NZ 1 ATOM 900 N N . LEU A 1 105 ? 22.163 7.031 8.562 1.00 17.28 ? 108 LEU H N 1 ATOM 901 C CA . LEU A 1 105 ? 21.616 6.995 7.203 1.00 17.89 ? 108 LEU H CA 1 ATOM 902 C C . LEU A 1 105 ? 22.453 7.817 6.229 1.00 20.60 ? 108 LEU H C 1 ATOM 903 O O . LEU A 1 105 ? 23.082 8.803 6.614 1.00 21.81 ? 108 LEU H O 1 ATOM 904 C CB . LEU A 1 105 ? 20.172 7.505 7.195 1.00 19.04 ? 108 LEU H CB 1 ATOM 905 C CG . LEU A 1 105 ? 19.232 6.896 8.238 1.00 17.12 ? 108 LEU H CG 1 ATOM 906 C CD1 . LEU A 1 105 ? 17.820 7.391 8.002 1.00 20.97 ? 108 LEU H CD1 1 ATOM 907 C CD2 . LEU A 1 105 ? 19.293 5.367 8.213 1.00 19.63 ? 108 LEU H CD2 1 ATOM 908 N N . LYS A 1 106 ? 22.457 7.419 4.960 1.00 21.33 ? 109 LYS H N 1 ATOM 909 C CA . LYS A 1 106 ? 23.209 8.164 3.956 1.00 22.05 ? 109 LYS H CA 1 ATOM 910 C C . LYS A 1 106 ? 22.652 9.568 3.756 1.00 23.02 ? 109 LYS H C 1 ATOM 911 O O . LYS A 1 106 ? 23.403 10.513 3.526 1.00 25.34 ? 109 LYS H O 1 ATOM 912 C CB . LYS A 1 106 ? 23.218 7.418 2.624 1.00 27.17 ? 109 LYS H CB 1 ATOM 913 C CG . LYS A 1 106 ? 24.067 6.172 2.641 1.00 27.64 ? 109 LYS H CG 1 ATOM 914 C CD . LYS A 1 106 ? 24.380 5.711 1.237 1.00 30.01 ? 109 LYS H CD 1 ATOM 915 C CE . LYS A 1 106 ? 25.280 4.498 1.253 1.00 30.40 ? 109 LYS H CE 1 ATOM 916 N NZ . LYS A 1 106 ? 25.621 4.109 -0.142 1.00 33.82 ? 109 LYS H NZ 1 ATOM 917 N N . LYS A 1 107 ? 21.331 9.694 3.854 1.00 24.11 ? 110 LYS H N 1 ATOM 918 C CA . LYS A 1 107 ? 20.642 10.964 3.656 1.00 24.83 ? 110 LYS H CA 1 ATOM 919 C C . LYS A 1 107 ? 19.591 11.127 4.737 1.00 23.55 ? 110 LYS H C 1 ATOM 920 O O . LYS A 1 107 ? 19.044 10.140 5.213 1.00 23.64 ? 110 LYS H O 1 ATOM 921 C CB . LYS A 1 107 ? 19.994 11.017 2.271 1.00 29.60 ? 110 LYS H CB 1 ATOM 922 C CG . LYS A 1 107 ? 20.987 10.985 1.122 1.00 42.51 ? 110 LYS H CG 1 ATOM 923 C CD . LYS A 1 107 ? 20.462 10.210 -0.084 1.00 52.46 ? 110 LYS H CD 1 ATOM 924 C CE . LYS A 1 107 ? 19.306 10.917 -0.778 1.00 58.88 ? 110 LYS H CE 1 ATOM 925 N NZ . LYS A 1 107 ? 17.979 10.575 -0.189 1.00 60.39 ? 110 LYS H NZ 1 ATOM 926 N N . PRO A 1 108 ? 19.320 12.372 5.146 1.00 24.40 ? 111 PRO H N 1 ATOM 927 C CA . PRO A 1 108 ? 18.278 12.596 6.152 1.00 26.59 ? 111 PRO H CA 1 ATOM 928 C C . PRO A 1 108 ? 16.906 12.173 5.646 1.00 26.89 ? 111 PRO H C 1 ATOM 929 O O . PRO A 1 108 ? 16.618 12.344 4.457 1.00 28.65 ? 111 PRO H O 1 ATOM 930 C CB . PRO A 1 108 ? 18.332 14.110 6.389 1.00 27.68 ? 111 PRO H CB 1 ATOM 931 C CG . PRO A 1 108 ? 19.014 14.665 5.189 1.00 33.25 ? 111 PRO H CG 1 ATOM 932 C CD . PRO A 1 108 ? 19.987 13.623 4.752 1.00 28.95 ? 111 PRO H CD 1 ATOM 933 N N . VAL A 1 109 ? 16.079 11.626 6.534 1.00 21.82 ? 112 VAL H N 1 ATOM 934 C CA . VAL A 1 109 ? 14.729 11.239 6.149 1.00 22.11 ? 112 VAL H CA 1 ATOM 935 C C . VAL A 1 109 ? 13.784 12.404 6.431 1.00 23.77 ? 112 VAL H C 1 ATOM 936 O O . VAL A 1 109 ? 13.935 13.113 7.428 1.00 24.27 ? 112 VAL H O 1 ATOM 937 C CB . VAL A 1 109 ? 14.266 9.948 6.881 1.00 26.63 ? 112 VAL H CB 1 ATOM 938 C CG1 . VAL A 1 109 ? 14.175 10.165 8.383 1.00 25.27 ? 112 VAL H CG1 1 ATOM 939 C CG2 . VAL A 1 109 ? 12.935 9.451 6.321 1.00 27.13 ? 112 VAL H CG2 1 ATOM 940 N N . ALA A 1 110 ? 12.836 12.626 5.526 1.00 20.08 ? 113 ALA H N 1 ATOM 941 C CA . ALA A 1 110 ? 11.838 13.674 5.713 1.00 19.19 ? 113 ALA H CA 1 ATOM 942 C C . ALA A 1 110 ? 10.781 13.244 6.721 1.00 18.63 ? 113 ALA H C 1 ATOM 943 O O . ALA A 1 110 ? 10.174 12.182 6.579 1.00 20.28 ? 113 ALA H O 1 ATOM 944 C CB . ALA A 1 110 ? 11.186 14.026 4.389 1.00 23.93 ? 113 ALA H CB 1 ATOM 945 N N . PHE A 1 111 ? 10.554 14.074 7.733 1.00 17.77 ? 114 PHE H N 1 ATOM 946 C CA . PHE A 1 111 ? 9.514 13.779 8.717 1.00 17.59 ? 114 PHE H CA 1 ATOM 947 C C . PHE A 1 111 ? 8.148 14.002 8.078 1.00 18.34 ? 114 PHE H C 1 ATOM 948 O O . PHE A 1 111 ? 8.003 14.809 7.147 1.00 21.60 ? 114 PHE H O 1 ATOM 949 C CB . PHE A 1 111 ? 9.664 14.643 9.972 1.00 18.60 ? 114 PHE H CB 1 ATOM 950 C CG . PHE A 1 111 ? 10.949 14.405 10.733 1.00 18.22 ? 114 PHE H CG 1 ATOM 951 C CD1 . PHE A 1 111 ? 11.736 13.299 10.469 1.00 17.33 ? 114 PHE H CD1 1 ATOM 952 C CD2 . PHE A 1 111 ? 11.363 15.291 11.714 1.00 19.83 ? 114 PHE H CD2 1 ATOM 953 C CE1 . PHE A 1 111 ? 12.922 13.074 11.178 1.00 19.16 ? 114 PHE H CE1 1 ATOM 954 C CE2 . PHE A 1 111 ? 12.544 15.079 12.414 1.00 17.63 ? 114 PHE H CE2 1 ATOM 955 C CZ . PHE A 1 111 ? 13.325 13.971 12.141 1.00 18.61 ? 114 PHE H CZ 1 ATOM 956 N N . SER A 1 112 ? 7.152 13.274 8.571 1.00 17.78 ? 115 SER H N 1 ATOM 957 C CA . SER A 1 112 ? 5.796 13.354 8.037 1.00 17.00 ? 115 SER H CA 1 ATOM 958 C C . SER A 1 112 ? 4.815 12.931 9.123 1.00 14.49 ? 115 SER H C 1 ATOM 959 O O . SER A 1 112 ? 5.218 12.711 10.259 1.00 14.70 ? 115 SER H O 1 ATOM 960 C CB . SER A 1 112 ? 5.646 12.453 6.821 1.00 16.56 ? 115 SER H CB 1 ATOM 961 O OG . SER A 1 112 ? 5.630 11.102 7.258 1.00 14.65 ? 115 SER H OG 1 ATOM 962 N N . ASP A 1 113 ? 3.530 12.805 8.784 1.00 14.22 ? 116 ASP H N 1 ATOM 963 C CA . ASP A 1 113 ? 2.566 12.265 9.750 1.00 13.00 ? 116 ASP H CA 1 ATOM 964 C C . ASP A 1 113 ? 2.943 10.871 10.255 1.00 14.13 ? 116 ASP H C 1 ATOM 965 O O . ASP A 1 113 ? 2.535 10.471 11.344 1.00 14.34 ? 116 ASP H O 1 ATOM 966 C CB . ASP A 1 113 ? 1.154 12.200 9.155 1.00 15.20 ? 116 ASP H CB 1 ATOM 967 C CG . ASP A 1 113 ? 0.494 13.574 9.009 1.00 23.51 ? 116 ASP H CG 1 ATOM 968 O OD1 . ASP A 1 113 ? 0.932 14.569 9.639 1.00 18.10 ? 116 ASP H OD1 1 ATOM 969 O OD2 . ASP A 1 113 ? -0.501 13.653 8.261 1.00 23.06 ? 116 ASP H OD2 1 ATOM 970 N N . TYR A 1 114 ? 3.714 10.137 9.455 1.00 13.80 ? 117 TYR H N 1 ATOM 971 C CA . TYR A 1 114 ? 4.001 8.721 9.708 1.00 11.89 ? 117 TYR H CA 1 ATOM 972 C C . TYR A 1 114 ? 5.436 8.498 10.163 1.00 13.86 ? 117 TYR H C 1 ATOM 973 O O . TYR A 1 114 ? 5.821 7.377 10.513 1.00 14.45 ? 117 TYR H O 1 ATOM 974 C CB . TYR A 1 114 ? 3.720 7.899 8.431 1.00 13.25 ? 117 TYR H CB 1 ATOM 975 C CG . TYR A 1 114 ? 2.396 8.303 7.821 1.00 14.53 ? 117 TYR H CG 1 ATOM 976 C CD1 . TYR A 1 114 ? 1.200 7.898 8.401 1.00 15.55 ? 117 TYR H CD1 1 ATOM 977 C CD2 . TYR A 1 114 ? 2.338 9.144 6.716 1.00 16.11 ? 117 TYR H CD2 1 ATOM 978 C CE1 . TYR A 1 114 ? -0.019 8.290 7.877 1.00 17.32 ? 117 TYR H CE1 1 ATOM 979 C CE2 . TYR A 1 114 ? 1.114 9.546 6.191 1.00 17.54 ? 117 TYR H CE2 1 ATOM 980 C CZ . TYR A 1 114 ? -0.054 9.115 6.780 1.00 18.10 ? 117 TYR H CZ 1 ATOM 981 O OH . TYR A 1 114 ? -1.276 9.510 6.277 1.00 20.02 ? 117 TYR H OH 1 ATOM 982 N N . ILE A 1 115 ? 6.221 9.572 10.151 1.00 14.88 ? 118 ILE H N 1 ATOM 983 C CA . ILE A 1 115 ? 7.664 9.495 10.361 1.00 13.52 ? 118 ILE H CA 1 ATOM 984 C C . ILE A 1 115 ? 8.128 10.604 11.302 1.00 14.23 ? 118 ILE H C 1 ATOM 985 O O . ILE A 1 115 ? 8.053 11.786 10.958 1.00 14.13 ? 118 ILE H O 1 ATOM 986 C CB . ILE A 1 115 ? 8.432 9.612 9.018 1.00 12.83 ? 118 ILE H CB 1 ATOM 987 C CG1 . ILE A 1 115 ? 8.070 8.446 8.091 1.00 14.38 ? 118 ILE H CG1 1 ATOM 988 C CG2 . ILE A 1 115 ? 9.956 9.647 9.251 1.00 14.37 ? 118 ILE H CG2 1 ATOM 989 C CD1 . ILE A 1 115 ? 8.815 8.467 6.774 1.00 16.94 ? 118 ILE H CD1 1 ATOM 990 N N . HIS A 1 116 ? 8.609 10.226 12.482 1.00 12.00 ? 119 HIS H N 1 ATOM 991 C CA . HIS A 1 116 ? 8.921 11.212 13.526 1.00 12.94 ? 119 HIS H CA 1 ATOM 992 C C . HIS A 1 116 ? 9.777 10.561 14.591 1.00 10.18 ? 119 HIS H C 1 ATOM 993 O O . HIS A 1 116 ? 9.494 9.432 14.998 1.00 12.63 ? 119 HIS H O 1 ATOM 994 C CB . HIS A 1 116 ? 7.636 11.767 14.153 1.00 14.08 ? 119 HIS H CB 1 ATOM 995 C CG . HIS A 1 116 ? 7.832 13.053 14.896 1.00 14.46 ? 119 HIS H CG 1 ATOM 996 N ND1 . HIS A 1 116 ? 7.612 14.284 14.317 1.00 17.00 ? 119 HIS H ND1 1 ATOM 997 C CD2 . HIS A 1 116 ? 8.240 13.301 16.164 1.00 16.15 ? 119 HIS H CD2 1 ATOM 998 C CE1 . HIS A 1 116 ? 7.869 15.235 15.196 1.00 19.86 ? 119 HIS H CE1 1 ATOM 999 N NE2 . HIS A 1 116 ? 8.258 14.665 16.324 1.00 18.03 ? 119 HIS H NE2 1 ATOM 1000 N N . PRO A 1 117 ? 10.799 11.273 15.085 1.00 10.67 ? 120 PRO H N 1 ATOM 1001 C CA . PRO A 1 117 ? 11.698 10.611 16.039 1.00 11.39 ? 120 PRO H CA 1 ATOM 1002 C C . PRO A 1 117 ? 11.138 10.508 17.453 1.00 12.70 ? 120 PRO H C 1 ATOM 1003 O O . PRO A 1 117 ? 10.345 11.341 17.882 1.00 12.52 ? 120 PRO H O 1 ATOM 1004 C CB . PRO A 1 117 ? 12.939 11.499 16.033 1.00 15.91 ? 120 PRO H CB 1 ATOM 1005 C CG . PRO A 1 117 ? 12.461 12.832 15.580 1.00 20.74 ? 120 PRO H CG 1 ATOM 1006 C CD . PRO A 1 117 ? 11.318 12.574 14.636 1.00 14.01 ? 120 PRO H CD 1 ATOM 1007 N N . VAL A 1 118 ? 11.588 9.475 18.157 1.00 11.00 ? 121 VAL H N 1 ATOM 1008 C CA . VAL A 1 118 ? 11.291 9.281 19.573 1.00 10.92 ? 121 VAL H CA 1 ATOM 1009 C C . VAL A 1 118 ? 12.372 9.988 20.397 1.00 10.94 ? 121 VAL H C 1 ATOM 1010 O O . VAL A 1 118 ? 13.473 10.229 19.889 1.00 13.07 ? 121 VAL H O 1 ATOM 1011 C CB . VAL A 1 118 ? 11.218 7.762 19.907 1.00 10.77 ? 121 VAL H CB 1 ATOM 1012 C CG1 . VAL A 1 118 ? 12.599 7.152 19.885 1.00 10.08 ? 121 VAL H CG1 1 ATOM 1013 C CG2 . VAL A 1 118 ? 10.557 7.532 21.255 1.00 11.55 ? 121 VAL H CG2 1 ATOM 1014 N N . CYS A 1 119 ? 12.050 10.378 21.631 1.00 9.10 ? 122 CYS H N 1 ATOM 1015 C CA . CYS A 1 119 ? 13.047 10.920 22.558 1.00 9.48 ? 122 CYS H CA 1 ATOM 1016 C C . CYS A 1 119 ? 13.863 9.831 23.223 1.00 10.56 ? 122 CYS H C 1 ATOM 1017 O O . CYS A 1 119 ? 13.372 8.729 23.476 1.00 13.15 ? 122 CYS H O 1 ATOM 1018 C CB . CYS A 1 119 ? 12.396 11.744 23.670 1.00 10.70 ? 122 CYS H CB 1 ATOM 1019 S SG . CYS A 1 119 ? 11.375 13.095 23.108 1.00 12.53 ? 122 CYS H SG 1 ATOM 1020 N N . LEU A 1 120 ? 15.110 10.170 23.536 1.00 12.61 ? 123 LEU H N 1 ATOM 1021 C CA . LEU A 1 120 ? 15.911 9.333 24.425 1.00 14.60 ? 123 LEU H CA 1 ATOM 1022 C C . LEU A 1 120 ? 15.853 9.937 25.815 1.00 10.88 ? 123 LEU H C 1 ATOM 1023 O O . LEU A 1 120 ? 15.860 11.160 25.971 1.00 13.87 ? 123 LEU H O 1 ATOM 1024 C CB . LEU A 1 120 ? 17.352 9.216 23.937 1.00 15.85 ? 123 LEU H CB 1 ATOM 1025 C CG . LEU A 1 120 ? 17.502 8.581 22.550 1.00 19.23 ? 123 LEU H CG 1 ATOM 1026 C CD1 . LEU A 1 120 ? 18.975 8.447 22.209 1.00 27.57 ? 123 LEU H CD1 1 ATOM 1027 C CD2 . LEU A 1 120 ? 16.785 7.240 22.442 1.00 19.57 ? 123 LEU H CD2 1 ATOM 1028 N N . PRO A 1 121 ? 15.774 9.075 26.843 1.00 12.70 ? 124 PRO H N 1 ATOM 1029 C CA . PRO A 1 121 ? 15.592 9.547 28.214 1.00 13.30 ? 124 PRO H CA 1 ATOM 1030 C C . PRO A 1 121 ? 16.820 10.220 28.795 1.00 19.35 ? 124 PRO H C 1 ATOM 1031 O O . PRO A 1 121 ? 17.942 9.820 28.505 1.00 19.07 ? 124 PRO H O 1 ATOM 1032 C CB . PRO A 1 121 ? 15.283 8.259 28.998 1.00 14.26 ? 124 PRO H CB 1 ATOM 1033 C CG . PRO A 1 121 ? 15.910 7.178 28.205 1.00 13.56 ? 124 PRO H CG 1 ATOM 1034 C CD . PRO A 1 121 ? 15.799 7.605 26.757 1.00 12.44 ? 124 PRO H CD 1 ATOM 1035 N N . ASP A 1 122 ? 16.576 11.241 29.606 1.00 21.14 ? 125 ASP H N 1 ATOM 1036 C CA . ASP A 1 122 ? 17.567 11.789 30.517 1.00 22.05 ? 125 ASP H CA 1 ATOM 1037 C C . ASP A 1 122 ? 17.559 10.966 31.803 1.00 19.61 ? 125 ASP H C 1 ATOM 1038 O O . ASP A 1 122 ? 16.672 10.130 32.002 1.00 22.12 ? 125 ASP H O 1 ATOM 1039 C CB . ASP A 1 122 ? 17.238 13.243 30.824 1.00 27.67 ? 125 ASP H CB 1 ATOM 1040 C CG . ASP A 1 122 ? 15.813 13.403 31.299 1.00 35.27 ? 125 ASP H CG 1 ATOM 1041 O OD1 . ASP A 1 122 ? 14.907 13.551 30.448 1.00 39.45 ? 125 ASP H OD1 1 ATOM 1042 O OD2 . ASP A 1 122 ? 15.586 13.333 32.522 1.00 33.63 ? 125 ASP H OD2 1 ATOM 1043 N N . ARG A 1 123 ? 18.521 11.224 32.687 1.00 22.30 ? 126 ARG H N 1 ATOM 1044 C CA . ARG A 1 123 ? 18.609 10.505 33.960 1.00 23.69 ? 126 ARG H CA 1 ATOM 1045 C C . ARG A 1 123 ? 17.320 10.598 34.774 1.00 22.37 ? 126 ARG H C 1 ATOM 1046 O O . ARG A 1 123 ? 16.866 9.608 35.345 1.00 22.79 ? 126 ARG H O 1 ATOM 1047 C CB . ARG A 1 123 ? 19.781 11.029 34.796 1.00 24.03 ? 126 ARG H CB 1 ATOM 1048 C CG . ARG A 1 123 ? 20.034 10.220 36.060 1.00 24.92 ? 126 ARG H CG 1 ATOM 1049 C CD . ARG A 1 123 ? 21.280 10.706 36.803 1.00 34.51 ? 126 ARG H CD 1 ATOM 1050 N NE . ARG A 1 123 ? 22.447 10.728 35.926 1.00 38.88 ? 126 ARG H NE 1 ATOM 1051 C CZ . ARG A 1 123 ? 23.232 9.680 35.697 1.00 44.46 ? 126 ARG H CZ 1 ATOM 1052 N NH1 . ARG A 1 123 ? 22.983 8.517 36.284 1.00 42.05 ? 126 ARG H NH1 1 ATOM 1053 N NH2 . ARG A 1 123 ? 24.269 9.794 34.877 1.00 46.00 ? 126 ARG H NH2 1 ATOM 1054 N N . GLU A 1 124 ? 16.729 11.790 34.812 1.00 24.33 ? 127 GLU H N 1 ATOM 1055 C CA . GLU A 1 124 ? 15.565 12.032 35.655 1.00 22.94 ? 127 GLU H CA 1 ATOM 1056 C C . GLU A 1 124 ? 14.334 11.289 35.151 1.00 24.57 ? 127 GLU H C 1 ATOM 1057 O O . GLU A 1 124 ? 13.593 10.670 35.922 1.00 20.40 ? 127 GLU H O 1 ATOM 1058 C CB . GLU A 1 124 ? 15.285 13.533 35.742 1.00 26.38 ? 127 GLU H CB 1 ATOM 1059 C CG . GLU A 1 124 ? 16.321 14.315 36.533 1.00 29.71 ? 127 GLU H CG 1 ATOM 1060 C CD . GLU A 1 124 ? 17.712 14.336 35.899 1.00 35.53 ? 127 GLU H CD 1 ATOM 1061 O OE1 . GLU A 1 124 ? 17.834 14.739 34.722 1.00 37.02 ? 127 GLU H OE1 1 ATOM 1062 O OE2 . GLU A 1 124 ? 18.686 13.958 36.589 1.00 38.65 ? 127 GLU H OE2 1 ATOM 1063 N N . THR A 1 125 ? 14.117 11.346 33.845 1.00 21.83 ? 128 THR H N 1 ATOM 1064 C CA . THR A 1 125 ? 13.001 10.639 33.250 1.00 22.59 ? 128 THR H CA 1 ATOM 1065 C C . THR A 1 125 ? 13.188 9.133 33.445 1.00 16.34 ? 128 THR H C 1 ATOM 1066 O O . THR A 1 125 ? 12.249 8.436 33.810 1.00 17.74 ? 128 THR H O 1 ATOM 1067 C CB . THR A 1 125 ? 12.860 11.008 31.769 1.00 28.32 ? 128 THR H CB 1 ATOM 1068 O OG1 . THR A 1 125 ? 12.586 12.417 31.676 1.00 28.86 ? 128 THR H OG1 1 ATOM 1069 C CG2 . THR A 1 125 ? 11.726 10.217 31.122 1.00 26.77 ? 128 THR H CG2 1 ATOM 1070 N N . ALA A 1 126 ? 14.411 8.646 33.270 1.00 20.70 ? 129 ALA H N 1 ATOM 1071 C CA . ALA A 1 126 ? 14.701 7.236 33.520 1.00 20.79 ? 129 ALA H CA 1 ATOM 1072 C C . ALA A 1 126 ? 14.398 6.850 34.963 1.00 22.13 ? 129 ALA H C 1 ATOM 1073 O O . ALA A 1 126 ? 13.731 5.850 35.225 1.00 22.81 ? 129 ALA H O 1 ATOM 1074 C CB . ALA A 1 126 ? 16.160 6.920 33.187 1.00 26.54 ? 129 ALA H CB 1 ATOM 1075 N N . ALA A 1 127 A 14.886 7.649 35.902 1.00 18.75 ? 129 ALA H N 1 ATOM 1076 C CA . ALA A 1 127 A 14.693 7.348 37.316 1.00 22.04 ? 129 ALA H CA 1 ATOM 1077 C C . ALA A 1 127 A 13.207 7.354 37.670 1.00 25.00 ? 129 ALA H C 1 ATOM 1078 O O . ALA A 1 127 A 12.732 6.500 38.417 1.00 25.53 ? 129 ALA H O 1 ATOM 1079 C CB . ALA A 1 127 A 15.451 8.332 38.175 1.00 24.50 ? 129 ALA H CB 1 ATOM 1080 N N . SER A 1 128 B 12.469 8.307 37.112 1.00 17.72 ? 129 SER H N 1 ATOM 1081 C CA . SER A 1 128 B 11.045 8.436 37.405 1.00 21.42 ? 129 SER H CA 1 ATOM 1082 C C . SER A 1 128 B 10.203 7.285 36.872 1.00 21.89 ? 129 SER H C 1 ATOM 1083 O O . SER A 1 128 B 9.283 6.818 37.541 1.00 25.73 ? 129 SER H O 1 ATOM 1084 C CB . SER A 1 128 B 10.505 9.744 36.829 1.00 26.27 ? 129 SER H CB 1 ATOM 1085 O OG . SER A 1 128 B 11.163 10.858 37.405 1.00 41.85 ? 129 SER H OG 1 ATOM 1086 N N . LEU A 1 129 C 10.513 6.832 35.663 1.00 18.73 ? 129 LEU H N 1 ATOM 1087 C CA . LEU A 1 129 C 9.618 5.925 34.962 1.00 13.87 ? 129 LEU H CA 1 ATOM 1088 C C . LEU A 1 129 C 10.036 4.458 34.974 1.00 16.89 ? 129 LEU H C 1 ATOM 1089 O O . LEU A 1 129 C 9.192 3.584 34.814 1.00 15.83 ? 129 LEU H O 1 ATOM 1090 C CB . LEU A 1 129 C 9.459 6.373 33.518 1.00 15.33 ? 129 LEU H CB 1 ATOM 1091 C CG . LEU A 1 129 C 8.785 7.741 33.385 1.00 19.44 ? 129 LEU H CG 1 ATOM 1092 C CD1 . LEU A 1 129 C 8.527 8.028 31.919 1.00 21.73 ? 129 LEU H CD1 1 ATOM 1093 C CD2 . LEU A 1 129 C 7.502 7.779 34.178 1.00 23.20 ? 129 LEU H CD2 1 ATOM 1094 N N . LEU A 1 130 ? 11.327 4.183 35.144 1.00 17.82 ? 130 LEU H N 1 ATOM 1095 C CA . LEU A 1 130 ? 11.788 2.792 35.113 1.00 20.11 ? 130 LEU H CA 1 ATOM 1096 C C . LEU A 1 130 ? 11.566 2.142 36.456 1.00 20.61 ? 130 LEU H C 1 ATOM 1097 O O . LEU A 1 130 ? 12.506 1.916 37.227 1.00 22.45 ? 130 LEU H O 1 ATOM 1098 C CB . LEU A 1 130 ? 13.256 2.711 34.730 1.00 25.15 ? 130 LEU H CB 1 ATOM 1099 C CG . LEU A 1 130 ? 13.506 2.809 33.236 1.00 25.14 ? 130 LEU H CG 1 ATOM 1100 C CD1 . LEU A 1 130 ? 14.994 2.804 32.997 1.00 28.93 ? 130 LEU H CD1 1 ATOM 1101 C CD2 . LEU A 1 130 ? 12.828 1.655 32.474 1.00 23.87 ? 130 LEU H CD2 1 ATOM 1102 N N . GLN A 1 131 ? 10.304 1.878 36.753 1.00 19.24 ? 131 GLN H N 1 ATOM 1103 C CA . GLN A 1 131 ? 9.924 1.334 38.044 1.00 17.50 ? 131 GLN H CA 1 ATOM 1104 C C . GLN A 1 131 ? 9.032 0.133 37.852 1.00 16.80 ? 131 GLN H C 1 ATOM 1105 O O . GLN A 1 131 ? 8.202 0.125 36.952 1.00 17.79 ? 131 GLN H O 1 ATOM 1106 C CB . GLN A 1 131 ? 9.185 2.369 38.882 1.00 20.68 ? 131 GLN H CB 1 ATOM 1107 C CG . GLN A 1 131 ? 9.936 3.644 39.131 1.00 26.25 ? 131 GLN H CG 1 ATOM 1108 C CD . GLN A 1 131 ? 9.259 4.468 40.198 1.00 26.97 ? 131 GLN H CD 1 ATOM 1109 O OE1 . GLN A 1 131 ? 9.006 3.982 41.300 1.00 34.76 ? 131 GLN H OE1 1 ATOM 1110 N NE2 . GLN A 1 131 ? 8.943 5.709 39.877 1.00 26.38 ? 131 GLN H NE2 1 ATOM 1111 N N . ALA A 1 132 ? 9.186 -0.866 38.717 1.00 21.19 ? 132 ALA H N 1 ATOM 1112 C CA . ALA A 1 132 ? 8.354 -2.057 38.649 1.00 18.31 ? 132 ALA H CA 1 ATOM 1113 C C . ALA A 1 132 ? 6.875 -1.694 38.672 1.00 17.00 ? 132 ALA H C 1 ATOM 1114 O O . ALA A 1 132 ? 6.431 -0.877 39.486 1.00 20.67 ? 132 ALA H O 1 ATOM 1115 C CB . ALA A 1 132 ? 8.693 -3.000 39.793 1.00 17.58 ? 132 ALA H CB 1 ATOM 1116 N N . GLY A 1 133 ? 6.117 -2.282 37.753 1.00 15.18 ? 133 GLY H N 1 ATOM 1117 C CA . GLY A 1 133 ? 4.698 -2.006 37.646 1.00 15.53 ? 133 GLY H CA 1 ATOM 1118 C C . GLY A 1 133 ? 4.364 -0.967 36.595 1.00 13.89 ? 133 GLY H C 1 ATOM 1119 O O . GLY A 1 133 ? 3.275 -0.988 36.011 1.00 15.64 ? 133 GLY H O 1 ATOM 1120 N N . TYR A 1 134 ? 5.284 -0.036 36.359 1.00 15.29 ? 134 TYR H N 1 ATOM 1121 C CA . TYR A 1 134 ? 5.068 0.975 35.321 1.00 13.63 ? 134 TYR H CA 1 ATOM 1122 C C . TYR A 1 134 ? 5.069 0.317 33.949 1.00 14.78 ? 134 TYR H C 1 ATOM 1123 O O . TYR A 1 134 ? 5.942 -0.495 33.651 1.00 13.00 ? 134 TYR H O 1 ATOM 1124 C CB . TYR A 1 134 ? 6.147 2.064 35.363 1.00 13.61 ? 134 TYR H CB 1 ATOM 1125 C CG . TYR A 1 134 ? 6.000 3.058 36.489 1.00 14.62 ? 134 TYR H CG 1 ATOM 1126 C CD1 . TYR A 1 134 ? 5.525 2.664 37.732 1.00 16.22 ? 134 TYR H CD1 1 ATOM 1127 C CD2 . TYR A 1 134 ? 6.364 4.389 36.308 1.00 17.21 ? 134 TYR H CD2 1 ATOM 1128 C CE1 . TYR A 1 134 ? 5.400 3.575 38.769 1.00 18.59 ? 134 TYR H CE1 1 ATOM 1129 C CE2 . TYR A 1 134 ? 6.236 5.315 37.343 1.00 16.47 ? 134 TYR H CE2 1 ATOM 1130 C CZ . TYR A 1 134 ? 5.757 4.892 38.564 1.00 19.39 ? 134 TYR H CZ 1 ATOM 1131 O OH . TYR A 1 134 ? 5.629 5.786 39.611 1.00 29.86 ? 134 TYR H OH 1 ATOM 1132 N N . LYS A 1 135 ? 4.107 0.674 33.104 1.00 11.67 ? 135 LYS H N 1 ATOM 1133 C CA . LYS A 1 135 ? 4.001 0.016 31.805 1.00 11.58 ? 135 LYS H CA 1 ATOM 1134 C C . LYS A 1 135 ? 4.682 0.783 30.684 1.00 10.38 ? 135 LYS H C 1 ATOM 1135 O O . LYS A 1 135 ? 4.631 2.018 30.627 1.00 12.69 ? 135 LYS H O 1 ATOM 1136 C CB . LYS A 1 135 ? 2.527 -0.202 31.443 1.00 12.67 ? 135 LYS H CB 1 ATOM 1137 C CG . LYS A 1 135 ? 1.831 -1.207 32.363 1.00 12.76 ? 135 LYS H CG 1 ATOM 1138 C CD . LYS A 1 135 ? 0.358 -1.368 32.015 1.00 13.77 ? 135 LYS H CD 1 ATOM 1139 C CE . LYS A 1 135 ? -0.298 -2.438 32.897 1.00 18.08 ? 135 LYS H CE 1 ATOM 1140 N NZ . LYS A 1 135 ? -1.760 -2.526 32.600 1.00 17.16 ? 135 LYS H NZ 1 ATOM 1141 N N . GLY A 1 136 ? 5.292 0.035 29.773 1.00 11.85 ? 136 GLY H N 1 ATOM 1142 C CA . GLY A 1 136 ? 5.795 0.607 28.542 1.00 10.21 ? 136 GLY H CA 1 ATOM 1143 C C . GLY A 1 136 ? 5.094 -0.074 27.385 1.00 12.28 ? 136 GLY H C 1 ATOM 1144 O O . GLY A 1 136 ? 4.248 -0.939 27.589 1.00 12.73 ? 136 GLY H O 1 ATOM 1145 N N . ARG A 1 137 ? 5.471 0.298 26.171 1.00 10.39 ? 137 ARG H N 1 ATOM 1146 C CA . ARG A 1 137 ? 4.820 -0.202 24.973 1.00 10.74 ? 137 ARG H CA 1 ATOM 1147 C C . ARG A 1 137 ? 5.854 -0.738 23.998 1.00 10.95 ? 137 ARG H C 1 ATOM 1148 O O . ARG A 1 137 ? 6.843 -0.072 23.724 1.00 11.58 ? 137 ARG H O 1 ATOM 1149 C CB . ARG A 1 137 ? 4.002 0.923 24.330 1.00 10.37 ? 137 ARG H CB 1 ATOM 1150 C CG . ARG A 1 137 ? 3.439 0.595 22.959 1.00 8.92 ? 137 ARG H CG 1 ATOM 1151 C CD . ARG A 1 137 ? 2.641 1.760 22.420 1.00 9.48 ? 137 ARG H CD 1 ATOM 1152 N NE . ARG A 1 137 ? 1.398 1.973 23.167 1.00 11.56 ? 137 ARG H NE 1 ATOM 1153 C CZ . ARG A 1 137 ? 0.595 3.015 22.970 1.00 11.51 ? 137 ARG H CZ 1 ATOM 1154 N NH1 . ARG A 1 137 ? 0.920 3.950 22.080 1.00 12.85 ? 137 ARG H NH1 1 ATOM 1155 N NH2 . ARG A 1 137 ? -0.525 3.134 23.675 1.00 12.32 ? 137 ARG H NH2 1 ATOM 1156 N N . VAL A 1 138 ? 5.614 -1.940 23.483 1.00 10.22 ? 138 VAL H N 1 ATOM 1157 C CA . VAL A 1 138 ? 6.519 -2.581 22.534 1.00 11.25 ? 138 VAL H CA 1 ATOM 1158 C C . VAL A 1 138 ? 5.782 -2.749 21.217 1.00 13.74 ? 138 VAL H C 1 ATOM 1159 O O . VAL A 1 138 ? 4.592 -3.090 21.198 1.00 14.52 ? 138 VAL H O 1 ATOM 1160 C CB . VAL A 1 138 ? 7.006 -3.943 23.061 1.00 13.09 ? 138 VAL H CB 1 ATOM 1161 C CG1 . VAL A 1 138 ? 8.021 -4.559 22.105 1.00 16.71 ? 138 VAL H CG1 1 ATOM 1162 C CG2 . VAL A 1 138 ? 7.611 -3.780 24.447 1.00 15.36 ? 138 VAL H CG2 1 ATOM 1163 N N . THR A 1 139 ? 6.475 -2.491 20.111 1.00 10.63 ? 139 THR H N 1 ATOM 1164 C CA . THR A 1 139 ? 5.858 -2.572 18.793 1.00 10.41 ? 139 THR H CA 1 ATOM 1165 C C . THR A 1 139 ? 6.746 -3.367 17.842 1.00 13.64 ? 139 THR H C 1 ATOM 1166 O O . THR A 1 139 ? 7.972 -3.349 17.966 1.00 12.86 ? 139 THR H O 1 ATOM 1167 C CB . THR A 1 139 ? 5.624 -1.183 18.198 1.00 13.84 ? 139 THR H CB 1 ATOM 1168 O OG1 . THR A 1 139 ? 6.801 -0.391 18.405 1.00 13.24 ? 139 THR H OG1 1 ATOM 1169 C CG2 . THR A 1 139 ? 4.466 -0.513 18.879 1.00 11.98 ? 139 THR H CG2 1 ATOM 1170 N N . GLY A 1 140 ? 6.144 -4.062 16.885 1.00 12.11 ? 140 GLY H N 1 ATOM 1171 C CA . GLY A 1 140 ? 6.952 -4.787 15.924 1.00 13.14 ? 140 GLY H CA 1 ATOM 1172 C C . GLY A 1 140 ? 6.169 -5.631 14.944 1.00 14.35 ? 140 GLY H C 1 ATOM 1173 O O . GLY A 1 140 ? 4.966 -5.818 15.102 1.00 14.43 ? 140 GLY H O 1 ATOM 1174 N N . TRP A 1 141 ? 6.876 -6.143 13.940 1.00 15.00 ? 141 TRP H N 1 ATOM 1175 C CA . TRP A 1 141 ? 6.289 -7.006 12.912 1.00 13.06 ? 141 TRP H CA 1 ATOM 1176 C C . TRP A 1 141 ? 6.712 -8.459 13.071 1.00 13.76 ? 141 TRP H C 1 ATOM 1177 O O . TRP A 1 141 ? 6.601 -9.255 12.123 1.00 15.66 ? 141 TRP H O 1 ATOM 1178 C CB . TRP A 1 141 ? 6.687 -6.529 11.509 1.00 14.49 ? 141 TRP H CB 1 ATOM 1179 C CG . TRP A 1 141 ? 6.122 -5.189 11.097 1.00 16.46 ? 141 TRP H CG 1 ATOM 1180 C CD1 . TRP A 1 141 ? 4.875 -4.945 10.598 1.00 17.90 ? 141 TRP H CD1 1 ATOM 1181 C CD2 . TRP A 1 141 ? 6.808 -3.929 11.106 1.00 14.29 ? 141 TRP H CD2 1 ATOM 1182 N NE1 . TRP A 1 141 ? 4.733 -3.600 10.314 1.00 17.35 ? 141 TRP H NE1 1 ATOM 1183 C CE2 . TRP A 1 141 ? 5.905 -2.958 10.622 1.00 14.23 ? 141 TRP H CE2 1 ATOM 1184 C CE3 . TRP A 1 141 ? 8.091 -3.527 11.495 1.00 15.95 ? 141 TRP H CE3 1 ATOM 1185 C CZ2 . TRP A 1 141 ? 6.247 -1.608 10.502 1.00 15.72 ? 141 TRP H CZ2 1 ATOM 1186 C CZ3 . TRP A 1 141 ? 8.431 -2.181 11.370 1.00 16.45 ? 141 TRP H CZ3 1 ATOM 1187 C CH2 . TRP A 1 141 ? 7.516 -1.245 10.881 1.00 17.59 ? 141 TRP H CH2 1 ATOM 1188 N N . GLY A 1 142 ? 7.213 -8.802 14.255 1.00 14.53 ? 142 GLY H N 1 ATOM 1189 C CA . GLY A 1 142 ? 7.694 -10.151 14.516 1.00 16.72 ? 142 GLY H CA 1 ATOM 1190 C C . GLY A 1 142 ? 6.573 -11.159 14.687 1.00 18.10 ? 142 GLY H C 1 ATOM 1191 O O . GLY A 1 142 ? 5.398 -10.833 14.553 1.00 17.53 ? 142 GLY H O 1 ATOM 1192 N N . ASN A 1 143 ? 6.949 -12.395 14.992 1.00 18.23 ? 143 ASN H N 1 ATOM 1193 C CA . ASN A 1 143 ? 5.996 -13.492 15.128 1.00 19.68 ? 143 ASN H CA 1 ATOM 1194 C C . ASN A 1 143 ? 4.859 -13.249 16.113 1.00 18.98 ? 143 ASN H C 1 ATOM 1195 O O . ASN A 1 143 ? 5.061 -12.670 17.187 1.00 19.84 ? 143 ASN H O 1 ATOM 1196 C CB . ASN A 1 143 ? 6.734 -14.758 15.558 1.00 21.83 ? 143 ASN H CB 1 ATOM 1197 C CG . ASN A 1 143 ? 7.713 -15.237 14.522 1.00 31.72 ? 143 ASN H CG 1 ATOM 1198 O OD1 . ASN A 1 143 ? 7.774 -14.706 13.412 1.00 32.80 ? 143 ASN H OD1 1 ATOM 1199 N ND2 . ASN A 1 143 ? 8.463 -16.271 14.865 1.00 37.85 ? 143 ASN H ND2 1 ATOM 1200 N N . LEU A 1 144 ? 3.678 -13.747 15.757 1.00 18.35 ? 144 LEU H N 1 ATOM 1201 C CA . LEU A 1 144 ? 2.500 -13.650 16.613 1.00 19.89 ? 144 LEU H CA 1 ATOM 1202 C C . LEU A 1 144 ? 2.483 -14.768 17.655 1.00 21.17 ? 144 LEU H C 1 ATOM 1203 O O . LEU A 1 144 ? 1.741 -14.697 18.635 1.00 25.51 ? 144 LEU H O 1 ATOM 1204 C CB . LEU A 1 144 ? 1.218 -13.707 15.767 1.00 18.51 ? 144 LEU H CB 1 ATOM 1205 C CG . LEU A 1 144 ? 1.018 -12.536 14.795 1.00 20.63 ? 144 LEU H CG 1 ATOM 1206 C CD1 . LEU A 1 144 ? -0.138 -12.839 13.845 1.00 21.88 ? 144 LEU H CD1 1 ATOM 1207 C CD2 . LEU A 1 144 ? 0.753 -11.255 15.540 1.00 20.45 ? 144 LEU H CD2 1 ATOM 1208 N N . LYS A 1 145 ? 3.274 -15.816 17.414 1.00 23.85 ? 145 LYS H N 1 ATOM 1209 C CA . LYS A 1 145 ? 3.382 -16.945 18.335 1.00 29.91 ? 145 LYS H CA 1 ATOM 1210 C C . LYS A 1 145 ? 4.812 -17.464 18.356 1.00 23.80 ? 145 LYS H C 1 ATOM 1211 O O . LYS A 1 145 ? 5.550 -17.289 17.387 1.00 22.95 ? 145 LYS H O 1 ATOM 1212 C CB . LYS A 1 145 ? 2.428 -18.078 17.941 1.00 32.49 ? 145 LYS H CB 1 ATOM 1213 C CG . LYS A 1 145 ? 0.958 -17.722 18.042 1.00 36.48 ? 145 LYS H CG 1 ATOM 1214 C CD . LYS A 1 145 ? 0.069 -18.925 17.839 1.00 37.65 ? 145 LYS H CD 1 ATOM 1215 C CE . LYS A 1 145 ? -1.399 -18.543 17.993 1.00 39.02 ? 145 LYS H CE 1 ATOM 1216 N NZ . LYS A 1 145 ? -2.295 -19.721 17.804 1.00 37.21 ? 145 LYS H NZ 1 ATOM 1217 N N . GLU A 1 146 ? 5.199 -18.105 19.453 1.00 24.00 ? 146 GLU H N 1 ATOM 1218 C CA . GLU A 1 146 ? 6.541 -18.662 19.566 1.00 28.03 ? 146 GLU H CA 1 ATOM 1219 C C . GLU A 1 146 ? 6.799 -19.673 18.456 1.00 29.85 ? 146 GLU H C 1 ATOM 1220 O O . GLU A 1 146 ? 7.859 -19.671 17.831 1.00 33.17 ? 146 GLU H O 1 ATOM 1221 C CB . GLU A 1 146 ? 6.746 -19.322 20.929 1.00 28.29 ? 146 GLU H CB 1 ATOM 1222 C CG . GLU A 1 146 ? 8.123 -19.935 21.094 1.00 29.39 ? 146 GLU H CG 1 ATOM 1223 C CD . GLU A 1 146 ? 8.315 -20.579 22.451 1.00 25.45 ? 146 GLU H CD 1 ATOM 1224 O OE1 . GLU A 1 146 ? 7.754 -20.063 23.442 1.00 21.46 ? 146 GLU H OE1 1 ATOM 1225 O OE2 . GLU A 1 146 ? 9.025 -21.606 22.520 1.00 29.35 ? 146 GLU H OE2 1 ATOM 1226 N N . THR A 1 147 ? 5.812 -20.526 18.215 1.00 25.48 ? 147 THR H N 1 ATOM 1227 C CA . THR A 1 147 ? 5.899 -21.544 17.172 1.00 35.11 ? 147 THR H CA 1 ATOM 1228 C C . THR A 1 147 ? 4.622 -21.568 16.339 1.00 41.66 ? 147 THR H C 1 ATOM 1229 O O . THR A 1 147 ? 4.581 -21.028 15.234 1.00 49.73 ? 147 THR H O 1 ATOM 1230 C CB . THR A 1 147 ? 6.143 -22.940 17.765 1.00 44.58 ? 147 THR H CB 1 ATOM 1231 O OG1 . THR A 1 147 ? 5.165 -23.202 18.779 1.00 53.32 ? 147 THR H OG1 1 ATOM 1232 C CG2 . THR A 1 147 ? 7.536 -23.031 18.379 1.00 43.61 ? 147 THR H CG2 1 ATOM 1233 N N . GLY A 1 155 ? 0.752 -16.797 12.347 1.00 44.25 ? 150 GLY H N 1 ATOM 1234 C CA . GLY A 1 155 ? 2.185 -16.811 12.112 1.00 42.73 ? 150 GLY H CA 1 ATOM 1235 C C . GLY A 1 155 ? 2.806 -15.428 12.122 1.00 36.16 ? 150 GLY H C 1 ATOM 1236 O O . GLY A 1 155 ? 3.441 -15.027 13.100 1.00 28.75 ? 150 GLY H O 1 ATOM 1237 N N . GLN A 1 156 ? 2.631 -14.698 11.025 1.00 36.76 ? 151 GLN H N 1 ATOM 1238 C CA . GLN A 1 156 ? 3.179 -13.352 10.901 1.00 33.49 ? 151 GLN H CA 1 ATOM 1239 C C . GLN A 1 156 ? 2.064 -12.338 10.640 1.00 31.37 ? 151 GLN H C 1 ATOM 1240 O O . GLN A 1 156 ? 1.119 -12.626 9.913 1.00 31.92 ? 151 GLN H O 1 ATOM 1241 C CB . GLN A 1 156 ? 4.235 -13.319 9.795 1.00 37.28 ? 151 GLN H CB 1 ATOM 1242 C CG . GLN A 1 156 ? 5.508 -14.066 10.186 1.00 46.96 ? 151 GLN H CG 1 ATOM 1243 C CD . GLN A 1 156 ? 6.332 -14.527 9.000 1.00 51.74 ? 151 GLN H CD 1 ATOM 1244 O OE1 . GLN A 1 156 ? 5.830 -14.641 7.882 1.00 57.26 ? 151 GLN H OE1 1 ATOM 1245 N NE2 . GLN A 1 156 ? 7.611 -14.798 9.242 1.00 53.88 ? 151 GLN H NE2 1 ATOM 1246 N N . PRO A 1 157 ? 2.162 -11.148 11.252 1.00 24.95 ? 152 PRO H N 1 ATOM 1247 C CA . PRO A 1 157 ? 1.072 -10.165 11.203 1.00 24.28 ? 152 PRO H CA 1 ATOM 1248 C C . PRO A 1 157 ? 0.953 -9.445 9.867 1.00 24.84 ? 152 PRO H C 1 ATOM 1249 O O . PRO A 1 157 ? 1.950 -9.292 9.164 1.00 23.05 ? 152 PRO H O 1 ATOM 1250 C CB . PRO A 1 157 ? 1.460 -9.173 12.303 1.00 23.61 ? 152 PRO H CB 1 ATOM 1251 C CG . PRO A 1 157 ? 2.948 -9.204 12.280 1.00 20.26 ? 152 PRO H CG 1 ATOM 1252 C CD . PRO A 1 157 ? 3.291 -10.663 12.065 1.00 22.10 ? 152 PRO H CD 1 ATOM 1253 N N . SER A 1 158 ? -0.255 -9.002 9.529 1.00 19.70 ? 153 SER H N 1 ATOM 1254 C CA . SER A 1 158 ? -0.457 -8.166 8.351 1.00 20.37 ? 153 SER H CA 1 ATOM 1255 C C . SER A 1 158 ? 0.077 -6.753 8.587 1.00 18.27 ? 153 SER H C 1 ATOM 1256 O O . SER A 1 158 ? 0.640 -6.143 7.678 1.00 20.87 ? 153 SER H O 1 ATOM 1257 C CB . SER A 1 158 ? -1.938 -8.107 7.971 1.00 24.95 ? 153 SER H CB 1 ATOM 1258 O OG . SER A 1 158 ? -2.168 -7.123 6.971 1.00 31.60 ? 153 SER H OG 1 ATOM 1259 N N . VAL A 1 159 ? -0.108 -6.224 9.797 1.00 16.39 ? 154 VAL H N 1 ATOM 1260 C CA . VAL A 1 159 ? 0.359 -4.876 10.104 1.00 16.41 ? 154 VAL H CA 1 ATOM 1261 C C . VAL A 1 159 ? 1.093 -4.816 11.439 1.00 15.12 ? 154 VAL H C 1 ATOM 1262 O O . VAL A 1 159 ? 1.091 -5.780 12.212 1.00 16.97 ? 154 VAL H O 1 ATOM 1263 C CB . VAL A 1 159 ? -0.801 -3.839 10.141 1.00 16.04 ? 154 VAL H CB 1 ATOM 1264 C CG1 . VAL A 1 159 ? -1.647 -3.913 8.867 1.00 19.15 ? 154 VAL H CG1 1 ATOM 1265 C CG2 . VAL A 1 159 ? -1.663 -4.039 11.369 1.00 20.91 ? 154 VAL H CG2 1 ATOM 1266 N N . LEU A 1 160 ? 1.725 -3.675 11.682 1.00 12.92 ? 155 LEU H N 1 ATOM 1267 C CA . LEU A 1 160 ? 2.468 -3.434 12.912 1.00 13.73 ? 155 LEU H CA 1 ATOM 1268 C C . LEU A 1 160 ? 1.642 -3.823 14.139 1.00 14.49 ? 155 LEU H C 1 ATOM 1269 O O . LEU A 1 160 ? 0.451 -3.479 14.224 1.00 13.98 ? 155 LEU H O 1 ATOM 1270 C CB . LEU A 1 160 ? 2.864 -1.960 12.990 1.00 13.95 ? 155 LEU H CB 1 ATOM 1271 C CG . LEU A 1 160 ? 3.768 -1.578 14.161 1.00 12.77 ? 155 LEU H CG 1 ATOM 1272 C CD1 . LEU A 1 160 ? 5.135 -2.210 14.009 1.00 11.46 ? 155 LEU H CD1 1 ATOM 1273 C CD2 . LEU A 1 160 ? 3.895 -0.064 14.222 1.00 13.27 ? 155 LEU H CD2 1 ATOM 1274 N N . GLN A 1 161 ? 2.260 -4.559 15.062 1.00 12.14 ? 156 GLN H N 1 ATOM 1275 C CA . GLN A 1 161 ? 1.588 -4.962 16.298 1.00 12.72 ? 156 GLN H CA 1 ATOM 1276 C C . GLN A 1 161 ? 2.074 -4.153 17.493 1.00 14.44 ? 156 GLN H C 1 ATOM 1277 O O . GLN A 1 161 ? 3.214 -3.682 17.516 1.00 13.66 ? 156 GLN H O 1 ATOM 1278 C CB . GLN A 1 161 ? 1.811 -6.449 16.585 1.00 15.59 ? 156 GLN H CB 1 ATOM 1279 C CG . GLN A 1 161 ? 1.216 -7.385 15.548 1.00 13.98 ? 156 GLN H CG 1 ATOM 1280 C CD . GLN A 1 161 ? -0.293 -7.312 15.499 1.00 18.07 ? 156 GLN H CD 1 ATOM 1281 O OE1 . GLN A 1 161 ? -0.979 -7.788 16.405 1.00 17.74 ? 156 GLN H OE1 1 ATOM 1282 N NE2 . GLN A 1 161 ? -0.822 -6.724 14.434 1.00 16.61 ? 156 GLN H NE2 1 ATOM 1283 N N . VAL A 1 162 ? 1.202 -4.020 18.490 1.00 12.67 ? 157 VAL H N 1 ATOM 1284 C CA A VAL A 1 162 ? 1.500 -3.251 19.699 0.26 12.27 ? 157 VAL H CA 1 ATOM 1285 C CA B VAL A 1 162 ? 1.522 -3.257 19.689 0.74 12.47 ? 157 VAL H CA 1 ATOM 1286 C C . VAL A 1 162 ? 1.060 -4.008 20.945 1.00 14.31 ? 157 VAL H C 1 ATOM 1287 O O . VAL A 1 162 ? 0.042 -4.696 20.929 1.00 14.47 ? 157 VAL H O 1 ATOM 1288 C CB A VAL A 1 162 ? 0.804 -1.863 19.697 0.26 11.58 ? 157 VAL H CB 1 ATOM 1289 C CB B VAL A 1 162 ? 0.882 -1.849 19.615 0.74 10.08 ? 157 VAL H CB 1 ATOM 1290 C CG1 A VAL A 1 162 ? 1.125 -1.108 18.441 0.26 9.10 ? 157 VAL H CG1 1 ATOM 1291 C CG1 B VAL A 1 162 ? -0.624 -1.939 19.427 0.74 15.22 ? 157 VAL H CG1 1 ATOM 1292 C CG2 A VAL A 1 162 ? -0.707 -1.997 19.843 0.26 14.79 ? 157 VAL H CG2 1 ATOM 1293 C CG2 B VAL A 1 162 ? 1.226 -1.019 20.844 0.74 10.61 ? 157 VAL H CG2 1 ATOM 1294 N N . VAL A 1 163 ? 1.831 -3.893 22.022 1.00 12.49 ? 158 VAL H N 1 ATOM 1295 C CA . VAL A 1 163 ? 1.412 -4.449 23.311 1.00 10.39 ? 158 VAL H CA 1 ATOM 1296 C C . VAL A 1 163 ? 2.010 -3.598 24.434 1.00 13.76 ? 158 VAL H C 1 ATOM 1297 O O . VAL A 1 163 ? 3.151 -3.134 24.341 1.00 12.38 ? 158 VAL H O 1 ATOM 1298 C CB . VAL A 1 163 ? 1.808 -5.959 23.455 1.00 14.76 ? 158 VAL H CB 1 ATOM 1299 C CG1 . VAL A 1 163 ? 3.323 -6.148 23.562 1.00 15.00 ? 158 VAL H CG1 1 ATOM 1300 C CG2 . VAL A 1 163 ? 1.092 -6.604 24.651 1.00 19.02 ? 158 VAL H CG2 1 ATOM 1301 N N . ASN A 1 164 ? 1.200 -3.340 25.457 1.00 12.55 ? 159 ASN H N 1 ATOM 1302 C CA . ASN A 1 164 ? 1.652 -2.643 26.656 1.00 13.89 ? 159 ASN H CA 1 ATOM 1303 C C . ASN A 1 164 ? 1.994 -3.668 27.734 1.00 9.81 ? 159 ASN H C 1 ATOM 1304 O O . ASN A 1 164 ? 1.207 -4.584 27.977 1.00 13.81 ? 159 ASN H O 1 ATOM 1305 C CB . ASN A 1 164 ? 0.570 -1.688 27.167 1.00 13.68 ? 159 ASN H CB 1 ATOM 1306 C CG . ASN A 1 164 ? 0.180 -0.620 26.146 1.00 13.22 ? 159 ASN H CG 1 ATOM 1307 O OD1 . ASN A 1 164 ? 0.985 -0.188 25.311 1.00 12.12 ? 159 ASN H OD1 1 ATOM 1308 N ND2 . ASN A 1 164 ? -1.070 -0.186 26.219 1.00 21.92 ? 159 ASN H ND2 1 ATOM 1309 N N . LEU A 1 165 ? 3.162 -3.521 28.367 1.00 10.42 ? 160 LEU H N 1 ATOM 1310 C CA . LEU A 1 165 ? 3.677 -4.497 29.333 1.00 13.89 ? 160 LEU H CA 1 ATOM 1311 C C . LEU A 1 165 ? 4.296 -3.801 30.535 1.00 12.10 ? 160 LEU H C 1 ATOM 1312 O O . LEU A 1 165 ? 5.012 -2.813 30.375 1.00 13.05 ? 160 LEU H O 1 ATOM 1313 C CB . LEU A 1 165 ? 4.726 -5.402 28.675 1.00 11.66 ? 160 LEU H CB 1 ATOM 1314 C CG . LEU A 1 165 ? 4.232 -6.226 27.485 1.00 12.74 ? 160 LEU H CG 1 ATOM 1315 C CD1 . LEU A 1 165 ? 5.384 -6.945 26.775 1.00 16.53 ? 160 LEU H CD1 1 ATOM 1316 C CD2 . LEU A 1 165 ? 3.170 -7.222 27.927 1.00 13.70 ? 160 LEU H CD2 1 ATOM 1317 N N . PRO A 1 166 ? 4.042 -4.327 31.740 1.00 11.13 ? 161 PRO H N 1 ATOM 1318 C CA . PRO A 1 166 ? 4.646 -3.740 32.941 1.00 11.98 ? 161 PRO H CA 1 ATOM 1319 C C . PRO A 1 166 ? 6.112 -4.137 33.155 1.00 13.24 ? 161 PRO H C 1 ATOM 1320 O O . PRO A 1 166 ? 6.498 -5.304 32.960 1.00 13.16 ? 161 PRO H O 1 ATOM 1321 C CB . PRO A 1 166 ? 3.763 -4.288 34.070 1.00 13.03 ? 161 PRO H CB 1 ATOM 1322 C CG . PRO A 1 166 ? 3.318 -5.654 33.545 1.00 14.01 ? 161 PRO H CG 1 ATOM 1323 C CD . PRO A 1 166 ? 3.125 -5.443 32.053 1.00 12.22 ? 161 PRO H CD 1 ATOM 1324 N N . ILE A 1 167 ? 6.923 -3.169 33.567 1.00 11.55 ? 162 ILE H N 1 ATOM 1325 C CA . ILE A 1 167 ? 8.281 -3.446 34.046 1.00 11.33 ? 162 ILE H CA 1 ATOM 1326 C C . ILE A 1 167 ? 8.212 -4.335 35.293 1.00 13.72 ? 162 ILE H C 1 ATOM 1327 O O . ILE A 1 167 ? 7.348 -4.162 36.156 1.00 13.62 ? 162 ILE H O 1 ATOM 1328 C CB . ILE A 1 167 ? 9.028 -2.131 34.349 1.00 11.87 ? 162 ILE H CB 1 ATOM 1329 C CG1 . ILE A 1 167 ? 9.187 -1.325 33.062 1.00 14.86 ? 162 ILE H CG1 1 ATOM 1330 C CG2 . ILE A 1 167 ? 10.394 -2.387 35.019 1.00 12.52 ? 162 ILE H CG2 1 ATOM 1331 C CD1 . ILE A 1 167 ? 9.505 0.140 33.321 1.00 17.52 ? 162 ILE H CD1 1 ATOM 1332 N N . VAL A 1 168 ? 9.127 -5.297 35.384 1.00 11.85 ? 163 VAL H N 1 ATOM 1333 C CA . VAL A 1 168 ? 9.119 -6.291 36.448 1.00 12.55 ? 163 VAL H CA 1 ATOM 1334 C C . VAL A 1 168 ? 10.269 -6.050 37.438 1.00 15.37 ? 163 VAL H C 1 ATOM 1335 O O . VAL A 1 168 ? 11.354 -5.606 37.043 1.00 14.52 ? 163 VAL H O 1 ATOM 1336 C CB . VAL A 1 168 ? 9.192 -7.720 35.834 1.00 12.72 ? 163 VAL H CB 1 ATOM 1337 C CG1 . VAL A 1 168 ? 9.440 -8.790 36.883 1.00 15.28 ? 163 VAL H CG1 1 ATOM 1338 C CG2 . VAL A 1 168 ? 7.910 -8.010 35.057 1.00 16.99 ? 163 VAL H CG2 1 ATOM 1339 N N . GLU A 1 169 ? 10.005 -6.298 38.723 1.00 14.00 ? 164 GLU H N 1 ATOM 1340 C CA . GLU A 1 169 ? 11.025 -6.250 39.769 1.00 17.27 ? 164 GLU H CA 1 ATOM 1341 C C . GLU A 1 169 ? 12.282 -7.029 39.374 1.00 17.79 ? 164 GLU H C 1 ATOM 1342 O O . GLU A 1 169 ? 12.186 -8.152 38.879 1.00 16.08 ? 164 GLU H O 1 ATOM 1343 C CB . GLU A 1 169 ? 10.463 -6.816 41.079 1.00 20.04 ? 164 GLU H CB 1 ATOM 1344 C CG . GLU A 1 169 ? 9.281 -6.034 41.654 1.00 28.09 ? 164 GLU H CG 1 ATOM 1345 C CD . GLU A 1 169 ? 7.926 -6.400 41.039 1.00 35.28 ? 164 GLU H CD 1 ATOM 1346 O OE1 . GLU A 1 169 ? 7.873 -7.162 40.041 1.00 25.34 ? 164 GLU H OE1 1 ATOM 1347 O OE2 . GLU A 1 169 ? 6.899 -5.908 41.561 1.00 40.28 ? 164 GLU H OE2 1 ATOM 1348 N N . ARG A 1 170 ? 13.460 -6.455 39.602 1.00 15.82 ? 165 ARG H N 1 ATOM 1349 C CA A ARG A 1 170 ? 14.701 -7.097 39.173 0.38 15.76 ? 165 ARG H CA 1 ATOM 1350 C CA B ARG A 1 170 ? 14.693 -7.102 39.164 0.62 15.59 ? 165 ARG H CA 1 ATOM 1351 C C . ARG A 1 170 ? 14.908 -8.503 39.767 1.00 16.32 ? 165 ARG H C 1 ATOM 1352 O O . ARG A 1 170 ? 15.376 -9.400 39.061 1.00 16.28 ? 165 ARG H O 1 ATOM 1353 C CB A ARG A 1 170 ? 15.901 -6.202 39.501 0.38 16.88 ? 165 ARG H CB 1 ATOM 1354 C CB B ARG A 1 170 ? 15.897 -6.202 39.458 0.62 16.73 ? 165 ARG H CB 1 ATOM 1355 C CG A ARG A 1 170 ? 17.212 -6.665 38.876 0.38 16.19 ? 165 ARG H CG 1 ATOM 1356 C CG B ARG A 1 170 ? 15.836 -4.865 38.733 0.62 17.20 ? 165 ARG H CG 1 ATOM 1357 C CD A ARG A 1 170 ? 18.210 -5.516 38.756 0.38 17.03 ? 165 ARG H CD 1 ATOM 1358 C CD B ARG A 1 170 ? 17.182 -4.153 38.699 0.62 19.22 ? 165 ARG H CD 1 ATOM 1359 N NE A ARG A 1 170 ? 17.753 -4.495 37.817 0.38 17.53 ? 165 ARG H NE 1 ATOM 1360 N NE B ARG A 1 170 ? 18.166 -4.854 37.878 0.62 15.67 ? 165 ARG H NE 1 ATOM 1361 C CZ A ARG A 1 170 ? 18.039 -4.491 36.517 0.38 18.00 ? 165 ARG H CZ 1 ATOM 1362 C CZ B ARG A 1 170 ? 18.223 -4.781 36.550 0.62 16.74 ? 165 ARG H CZ 1 ATOM 1363 N NH1 A ARG A 1 170 ? 18.792 -5.452 35.997 0.38 16.46 ? 165 ARG H NH1 1 ATOM 1364 N NH1 B ARG A 1 170 ? 17.341 -4.041 35.884 0.62 17.44 ? 165 ARG H NH1 1 ATOM 1365 N NH2 A ARG A 1 170 ? 17.573 -3.523 35.737 0.38 18.56 ? 165 ARG H NH2 1 ATOM 1366 N NH2 B ARG A 1 170 ? 19.153 -5.453 35.884 0.62 15.93 ? 165 ARG H NH2 1 ATOM 1367 N N . PRO A 1 171 ? 14.556 -8.716 41.060 1.00 16.40 ? 166 PRO H N 1 ATOM 1368 C CA . PRO A 1 171 ? 14.736 -10.089 41.562 1.00 18.44 ? 166 PRO H CA 1 ATOM 1369 C C . PRO A 1 171 ? 13.849 -11.107 40.850 1.00 19.39 ? 166 PRO H C 1 ATOM 1370 O O . PRO A 1 171 ? 14.254 -12.258 40.687 1.00 16.71 ? 166 PRO H O 1 ATOM 1371 C CB . PRO A 1 171 ? 14.339 -9.981 43.042 1.00 19.85 ? 166 PRO H CB 1 ATOM 1372 C CG . PRO A 1 171 ? 14.562 -8.560 43.379 1.00 21.51 ? 166 PRO H CG 1 ATOM 1373 C CD . PRO A 1 171 ? 14.158 -7.806 42.149 1.00 18.00 ? 166 PRO H CD 1 ATOM 1374 N N . VAL A 1 172 ? 12.654 -10.689 40.439 1.00 15.26 ? 167 VAL H N 1 ATOM 1375 C CA . VAL A 1 172 ? 11.754 -11.577 39.711 1.00 15.06 ? 167 VAL H CA 1 ATOM 1376 C C . VAL A 1 172 ? 12.330 -11.876 38.325 1.00 15.93 ? 167 VAL H C 1 ATOM 1377 O O . VAL A 1 172 ? 12.320 -13.023 37.864 1.00 16.55 ? 167 VAL H O 1 ATOM 1378 C CB . VAL A 1 172 ? 10.338 -10.974 39.610 1.00 15.65 ? 167 VAL H CB 1 ATOM 1379 C CG1 . VAL A 1 172 ? 9.422 -11.884 38.787 1.00 16.66 ? 167 VAL H CG1 1 ATOM 1380 C CG2 . VAL A 1 172 ? 9.757 -10.773 41.016 1.00 22.04 ? 167 VAL H CG2 1 ATOM 1381 N N . CYS A 1 173 ? 12.860 -10.848 37.665 1.00 13.93 ? 168 CYS H N 1 ATOM 1382 C CA . CYS A 1 173 ? 13.568 -11.062 36.407 1.00 13.02 ? 168 CYS H CA 1 ATOM 1383 C C . CYS A 1 173 ? 14.682 -12.090 36.596 1.00 12.61 ? 168 CYS H C 1 ATOM 1384 O O . CYS A 1 173 ? 14.803 -13.044 35.822 1.00 13.40 ? 168 CYS H O 1 ATOM 1385 C CB . CYS A 1 173 ? 14.152 -9.748 35.868 1.00 13.25 ? 168 CYS H CB 1 ATOM 1386 S SG . CYS A 1 173 ? 12.919 -8.465 35.484 1.00 14.29 ? 168 CYS H SG 1 ATOM 1387 N N . LYS A 1 174 ? 15.504 -11.876 37.615 1.00 12.99 ? 169 LYS H N 1 ATOM 1388 C CA . LYS A 1 174 ? 16.653 -12.745 37.857 1.00 13.19 ? 169 LYS H CA 1 ATOM 1389 C C . LYS A 1 174 ? 16.227 -14.184 38.135 1.00 15.45 ? 169 LYS H C 1 ATOM 1390 O O . LYS A 1 174 ? 16.852 -15.127 37.642 1.00 15.10 ? 169 LYS H O 1 ATOM 1391 C CB . LYS A 1 174 ? 17.487 -12.211 39.020 1.00 13.89 ? 169 LYS H CB 1 ATOM 1392 C CG . LYS A 1 174 ? 18.767 -12.994 39.296 1.00 24.80 ? 169 LYS H CG 1 ATOM 1393 C CD . LYS A 1 174 ? 19.602 -12.293 40.354 1.00 24.16 ? 169 LYS H CD 1 ATOM 1394 C CE . LYS A 1 174 ? 20.978 -12.933 40.510 1.00 29.52 ? 169 LYS H CE 1 ATOM 1395 N NZ . LYS A 1 174 ? 20.875 -14.366 40.867 1.00 35.75 ? 169 LYS H NZ 1 ATOM 1396 N N . ASP A 1 175 ? 15.155 -14.343 38.904 1.00 14.69 ? 170 ASP H N 1 ATOM 1397 C CA . ASP A 1 175 ? 14.686 -15.668 39.296 1.00 15.62 ? 170 ASP H CA 1 ATOM 1398 C C . ASP A 1 175 ? 13.928 -16.414 38.201 1.00 15.44 ? 170 ASP H C 1 ATOM 1399 O O . ASP A 1 175 ? 13.570 -17.583 38.389 1.00 16.42 ? 170 ASP H O 1 ATOM 1400 C CB . ASP A 1 175 ? 13.797 -15.567 40.533 1.00 15.71 ? 170 ASP H CB 1 ATOM 1401 C CG . ASP A 1 175 ? 14.595 -15.323 41.801 1.00 19.86 ? 170 ASP H CG 1 ATOM 1402 O OD1 . ASP A 1 175 ? 15.844 -15.458 41.759 1.00 20.30 ? 170 ASP H OD1 1 ATOM 1403 O OD2 . ASP A 1 175 ? 13.971 -15.040 42.840 1.00 22.65 ? 170 ASP H OD2 1 ATOM 1404 N N . SER A 1 176 ? 13.675 -15.756 37.076 1.00 15.66 ? 171 SER H N 1 ATOM 1405 C CA . SER A 1 176 ? 12.925 -16.367 35.990 1.00 14.78 ? 171 SER H CA 1 ATOM 1406 C C . SER A 1 176 ? 13.827 -17.071 34.976 1.00 19.29 ? 171 SER H C 1 ATOM 1407 O O . SER A 1 176 ? 13.339 -17.694 34.041 1.00 20.15 ? 171 SER H O 1 ATOM 1408 C CB . SER A 1 176 ? 12.090 -15.310 35.259 1.00 14.02 ? 171 SER H CB 1 ATOM 1409 O OG . SER A 1 176 ? 12.932 -14.466 34.475 1.00 16.42 ? 171 SER H OG 1 ATOM 1410 N N . THR A 1 177 ? 15.139 -16.967 35.149 1.00 14.16 ? 172 THR H N 1 ATOM 1411 C CA . THR A 1 177 ? 16.056 -17.408 34.104 1.00 14.38 ? 172 THR H CA 1 ATOM 1412 C C . THR A 1 177 ? 17.379 -17.867 34.701 1.00 14.12 ? 172 THR H C 1 ATOM 1413 O O . THR A 1 177 ? 17.727 -17.476 35.809 1.00 15.47 ? 172 THR H O 1 ATOM 1414 C CB . THR A 1 177 ? 16.316 -16.268 33.080 1.00 14.97 ? 172 THR H CB 1 ATOM 1415 O OG1 . THR A 1 177 ? 17.134 -16.738 32.002 1.00 15.56 ? 172 THR H OG1 1 ATOM 1416 C CG2 . THR A 1 177 ? 16.984 -15.069 33.758 1.00 18.99 ? 172 THR H CG2 1 ATOM 1417 N N . ARG A 1 178 ? 18.122 -18.682 33.956 1.00 14.09 ? 173 ARG H N 1 ATOM 1418 C CA . ARG A 1 178 ? 19.462 -19.072 34.375 1.00 14.47 ? 173 ARG H CA 1 ATOM 1419 C C . ARG A 1 178 ? 20.509 -18.157 33.742 1.00 15.58 ? 173 ARG H C 1 ATOM 1420 O O . ARG A 1 178 ? 21.681 -18.193 34.114 1.00 18.52 ? 173 ARG H O 1 ATOM 1421 C CB . ARG A 1 178 ? 19.750 -20.529 34.009 1.00 16.50 ? 173 ARG H CB 1 ATOM 1422 C CG . ARG A 1 178 ? 18.789 -21.532 34.665 1.00 14.73 ? 173 ARG H CG 1 ATOM 1423 C CD . ARG A 1 178 ? 18.991 -22.962 34.143 1.00 16.29 ? 173 ARG H CD 1 ATOM 1424 N NE . ARG A 1 178 ? 20.310 -23.487 34.469 1.00 16.89 ? 173 ARG H NE 1 ATOM 1425 C CZ . ARG A 1 178 ? 20.668 -24.757 34.323 1.00 19.86 ? 173 ARG H CZ 1 ATOM 1426 N NH1 . ARG A 1 178 ? 19.799 -25.648 33.866 1.00 22.63 ? 173 ARG H NH1 1 ATOM 1427 N NH2 . ARG A 1 178 ? 21.889 -25.141 34.656 1.00 20.04 ? 173 ARG H NH2 1 ATOM 1428 N N . ILE A 1 179 ? 20.085 -17.346 32.781 1.00 15.63 ? 174 ILE H N 1 ATOM 1429 C CA . ILE A 1 179 ? 20.987 -16.419 32.105 1.00 14.00 ? 174 ILE H CA 1 ATOM 1430 C C . ILE A 1 179 ? 21.375 -15.293 33.065 1.00 14.67 ? 174 ILE H C 1 ATOM 1431 O O . ILE A 1 179 ? 20.555 -14.837 33.865 1.00 15.67 ? 174 ILE H O 1 ATOM 1432 C CB . ILE A 1 179 ? 20.328 -15.865 30.813 1.00 15.75 ? 174 ILE H CB 1 ATOM 1433 C CG1 . ILE A 1 179 ? 20.053 -17.033 29.859 1.00 20.62 ? 174 ILE H CG1 1 ATOM 1434 C CG2 . ILE A 1 179 ? 21.193 -14.781 30.150 1.00 16.03 ? 174 ILE H CG2 1 ATOM 1435 C CD1 . ILE A 1 179 ? 19.068 -16.724 28.782 1.00 23.98 ? 174 ILE H CD1 1 ATOM 1436 N N . ARG A 1 180 ? 22.637 -14.871 33.011 1.00 16.89 ? 175 ARG H N 1 ATOM 1437 C CA . ARG A 1 180 ? 23.114 -13.795 33.872 1.00 14.42 ? 175 ARG H CA 1 ATOM 1438 C C . ARG A 1 180 ? 22.579 -12.442 33.413 1.00 15.81 ? 175 ARG H C 1 ATOM 1439 O O . ARG A 1 180 ? 22.874 -12.002 32.306 1.00 17.29 ? 175 ARG H O 1 ATOM 1440 C CB . ARG A 1 180 ? 24.644 -13.757 33.905 1.00 16.21 ? 175 ARG H CB 1 ATOM 1441 C CG . ARG A 1 180 ? 25.193 -12.649 34.815 1.00 18.63 ? 175 ARG H CG 1 ATOM 1442 C CD . ARG A 1 180 ? 26.712 -12.664 34.884 1.00 24.29 ? 175 ARG H CD 1 ATOM 1443 N NE . ARG A 1 180 ? 27.327 -12.478 33.570 1.00 27.50 ? 175 ARG H NE 1 ATOM 1444 C CZ . ARG A 1 180 ? 27.728 -11.304 33.090 1.00 27.75 ? 175 ARG H CZ 1 ATOM 1445 N NH1 . ARG A 1 180 ? 27.580 -10.201 33.812 1.00 31.43 ? 175 ARG H NH1 1 ATOM 1446 N NH2 . ARG A 1 180 ? 28.283 -11.233 31.887 1.00 30.82 ? 175 ARG H NH2 1 ATOM 1447 N N . ILE A 1 181 ? 21.804 -11.792 34.278 1.00 14.02 ? 176 ILE H N 1 ATOM 1448 C CA . ILE A 1 181 ? 21.229 -10.476 34.002 1.00 12.46 ? 176 ILE H CA 1 ATOM 1449 C C . ILE A 1 181 ? 22.207 -9.392 34.448 1.00 17.67 ? 176 ILE H C 1 ATOM 1450 O O . ILE A 1 181 ? 22.953 -9.581 35.419 1.00 19.82 ? 176 ILE H O 1 ATOM 1451 C CB . ILE A 1 181 ? 19.881 -10.293 34.734 1.00 15.06 ? 176 ILE H CB 1 ATOM 1452 C CG1 . ILE A 1 181 ? 18.941 -11.464 34.453 1.00 21.60 ? 176 ILE H CG1 1 ATOM 1453 C CG2 . ILE A 1 181 ? 19.220 -8.954 34.361 1.00 23.68 ? 176 ILE H CG2 1 ATOM 1454 C CD1 . ILE A 1 181 ? 18.886 -11.866 33.014 1.00 27.08 ? 176 ILE H CD1 1 ATOM 1455 N N . THR A 1 182 ? 22.235 -8.271 33.737 1.00 13.30 ? 177 THR H N 1 ATOM 1456 C CA . THR A 1 182 ? 23.089 -7.154 34.121 1.00 13.61 ? 177 THR H CA 1 ATOM 1457 C C . THR A 1 182 ? 22.286 -5.873 34.277 1.00 14.79 ? 177 THR H C 1 ATOM 1458 O O . THR A 1 182 ? 21.116 -5.805 33.872 1.00 14.04 ? 177 THR H O 1 ATOM 1459 C CB . THR A 1 182 ? 24.190 -6.905 33.090 1.00 14.23 ? 177 THR H CB 1 ATOM 1460 O OG1 . THR A 1 182 ? 23.609 -6.265 31.948 1.00 14.01 ? 177 THR H OG1 1 ATOM 1461 C CG2 . THR A 1 182 ? 24.835 -8.219 32.654 1.00 14.71 ? 177 THR H CG2 1 ATOM 1462 N N . ASP A 1 183 ? 22.931 -4.851 34.829 1.00 14.80 ? 178 ASP H N 1 ATOM 1463 C CA . ASP A 1 183 ? 22.309 -3.540 34.974 1.00 12.66 ? 178 ASP H CA 1 ATOM 1464 C C . ASP A 1 183 ? 21.971 -2.900 33.625 1.00 14.48 ? 178 ASP H C 1 ATOM 1465 O O . ASP A 1 183 ? 21.237 -1.920 33.589 1.00 15.00 ? 178 ASP H O 1 ATOM 1466 C CB . ASP A 1 183 ? 23.221 -2.592 35.764 1.00 14.34 ? 178 ASP H CB 1 ATOM 1467 C CG . ASP A 1 183 ? 23.320 -2.942 37.242 1.00 23.91 ? 178 ASP H CG 1 ATOM 1468 O OD1 . ASP A 1 183 ? 22.628 -3.871 37.700 1.00 20.34 ? 178 ASP H OD1 1 ATOM 1469 O OD2 . ASP A 1 183 ? 24.089 -2.255 37.952 1.00 26.35 ? 178 ASP H OD2 1 ATOM 1470 N N . ASN A 1 184 ? 22.509 -3.436 32.524 1.00 11.52 ? 179 ASN H N 1 ATOM 1471 C CA . ASN A 1 184 ? 22.214 -2.891 31.204 1.00 10.86 ? 179 ASN H CA 1 ATOM 1472 C C . ASN A 1 184 ? 20.985 -3.533 30.584 1.00 10.40 ? 179 ASN H C 1 ATOM 1473 O O . ASN A 1 184 ? 20.738 -3.362 29.395 1.00 10.82 ? 179 ASN H O 1 ATOM 1474 C CB . ASN A 1 184 ? 23.410 -3.059 30.268 1.00 13.64 ? 179 ASN H CB 1 ATOM 1475 C CG . ASN A 1 184 ? 24.673 -2.453 30.841 1.00 14.36 ? 179 ASN H CG 1 ATOM 1476 O OD1 . ASN A 1 184 ? 24.691 -1.285 31.233 1.00 16.33 ? 179 ASN H OD1 1 ATOM 1477 N ND2 . ASN A 1 184 ? 25.725 -3.259 30.943 1.00 15.92 ? 179 ASN H ND2 1 ATOM 1478 N N . MET A 1 185 ? 20.246 -4.287 31.395 1.00 12.25 ? 180 MET H N 1 ATOM 1479 C CA . MET A 1 185 ? 19.002 -4.933 30.969 1.00 11.93 ? 180 MET H CA 1 ATOM 1480 C C . MET A 1 185 ? 17.888 -4.648 31.955 1.00 13.36 ? 180 MET H C 1 ATOM 1481 O O . MET A 1 185 ? 18.142 -4.418 33.135 1.00 14.18 ? 180 MET H O 1 ATOM 1482 C CB . MET A 1 185 ? 19.169 -6.453 30.885 1.00 12.58 ? 180 MET H CB 1 ATOM 1483 C CG . MET A 1 185 ? 20.428 -6.916 30.196 1.00 14.22 ? 180 MET H CG 1 ATOM 1484 S SD . MET A 1 185 ? 20.592 -8.684 30.490 1.00 14.40 ? 180 MET H SD 1 ATOM 1485 C CE . MET A 1 185 ? 22.177 -9.016 29.724 1.00 16.21 ? 180 MET H CE 1 ATOM 1486 N N . PHE A 1 186 ? 16.651 -4.704 31.480 1.00 10.90 ? 181 PHE H N 1 ATOM 1487 C CA . PHE A 1 186 ? 15.517 -4.817 32.398 1.00 12.27 ? 181 PHE H CA 1 ATOM 1488 C C . PHE A 1 186 ? 14.520 -5.782 31.778 1.00 12.12 ? 181 PHE H C 1 ATOM 1489 O O . PHE A 1 186 ? 14.630 -6.117 30.593 1.00 12.39 ? 181 PHE H O 1 ATOM 1490 C CB . PHE A 1 186 ? 14.870 -3.456 32.704 1.00 11.18 ? 181 PHE H CB 1 ATOM 1491 C CG . PHE A 1 186 ? 14.215 -2.774 31.501 1.00 13.38 ? 181 PHE H CG 1 ATOM 1492 C CD1 . PHE A 1 186 ? 12.885 -3.027 31.160 1.00 12.36 ? 181 PHE H CD1 1 ATOM 1493 C CD2 . PHE A 1 186 ? 14.921 -1.854 30.748 1.00 9.89 ? 181 PHE H CD2 1 ATOM 1494 C CE1 . PHE A 1 186 ? 12.272 -2.376 30.074 1.00 11.12 ? 181 PHE H CE1 1 ATOM 1495 C CE2 . PHE A 1 186 ? 14.316 -1.189 29.662 1.00 11.58 ? 181 PHE H CE2 1 ATOM 1496 C CZ . PHE A 1 186 ? 12.997 -1.460 29.318 1.00 13.07 ? 181 PHE H CZ 1 ATOM 1497 N N . CYS A 1 187 ? 13.556 -6.256 32.561 1.00 10.93 ? 182 CYS H N 1 ATOM 1498 C CA . CYS A 1 187 ? 12.601 -7.179 31.967 1.00 11.24 ? 182 CYS H CA 1 ATOM 1499 C C . CYS A 1 187 ? 11.178 -6.680 32.184 1.00 11.07 ? 182 CYS H C 1 ATOM 1500 O O . CYS A 1 187 ? 10.923 -5.851 33.059 1.00 14.85 ? 182 CYS H O 1 ATOM 1501 C CB . CYS A 1 187 ? 12.826 -8.610 32.493 1.00 11.37 ? 182 CYS H CB 1 ATOM 1502 S SG . CYS A 1 187 ? 11.894 -9.229 33.913 1.00 14.49 ? 182 CYS H SG 1 ATOM 1503 N N . ALA A 1 188 ? 10.274 -7.139 31.326 1.00 11.34 ? 183 ALA H N 1 ATOM 1504 C CA . ALA A 1 188 ? 8.886 -6.693 31.370 1.00 10.45 ? 183 ALA H CA 1 ATOM 1505 C C . ALA A 1 188 ? 7.944 -7.798 30.938 1.00 10.83 ? 183 ALA H C 1 ATOM 1506 O O . ALA A 1 188 ? 8.317 -8.710 30.195 1.00 13.64 ? 183 ALA H O 1 ATOM 1507 C CB . ALA A 1 188 ? 8.687 -5.444 30.491 1.00 10.99 ? 183 ALA H CB 1 ATOM 1508 N N . GLY A 1 189 ? 6.713 -7.713 31.420 1.00 14.07 ? 184 GLY H N 1 ATOM 1509 C CA . GLY A 1 189 ? 5.721 -8.707 31.078 1.00 14.88 ? 184 GLY H CA 1 ATOM 1510 C C . GLY A 1 189 ? 4.882 -9.006 32.292 1.00 15.99 ? 184 GLY H C 1 ATOM 1511 O O . GLY A 1 189 ? 5.246 -8.644 33.415 1.00 15.56 ? 184 GLY H O 1 ATOM 1512 N N . TYR A 1 190 A 3.749 -9.654 32.061 1.00 15.03 ? 184 TYR H N 1 ATOM 1513 C CA . TYR A 1 190 A 2.849 -10.040 33.133 1.00 16.87 ? 184 TYR H CA 1 ATOM 1514 C C . TYR A 1 190 A 3.286 -11.326 33.814 1.00 17.80 ? 184 TYR H C 1 ATOM 1515 O O . TYR A 1 190 A 3.854 -12.214 33.182 1.00 18.27 ? 184 TYR H O 1 ATOM 1516 C CB . TYR A 1 190 A 1.434 -10.204 32.593 1.00 17.91 ? 184 TYR H CB 1 ATOM 1517 C CG . TYR A 1 190 A 0.823 -8.890 32.173 1.00 18.53 ? 184 TYR H CG 1 ATOM 1518 C CD1 . TYR A 1 190 A 0.363 -7.991 33.122 1.00 19.80 ? 184 TYR H CD1 1 ATOM 1519 C CD2 . TYR A 1 190 A 0.725 -8.540 30.832 1.00 18.16 ? 184 TYR H CD2 1 ATOM 1520 C CE1 . TYR A 1 190 A -0.198 -6.776 32.751 1.00 19.17 ? 184 TYR H CE1 1 ATOM 1521 C CE2 . TYR A 1 190 A 0.170 -7.327 30.448 1.00 18.84 ? 184 TYR H CE2 1 ATOM 1522 C CZ . TYR A 1 190 A -0.290 -6.452 31.417 1.00 18.24 ? 184 TYR H CZ 1 ATOM 1523 O OH . TYR A 1 190 A -0.845 -5.246 31.058 1.00 21.34 ? 184 TYR H OH 1 ATOM 1524 N N . LYS A 1 191 ? 2.997 -11.416 35.107 1.00 19.63 ? 185 LYS H N 1 ATOM 1525 C CA . LYS A 1 191 ? 3.212 -12.638 35.865 1.00 20.96 ? 185 LYS H CA 1 ATOM 1526 C C . LYS A 1 191 ? 2.072 -13.611 35.581 1.00 22.40 ? 185 LYS H C 1 ATOM 1527 O O . LYS A 1 191 ? 0.995 -13.193 35.165 1.00 27.99 ? 185 LYS H O 1 ATOM 1528 C CB . LYS A 1 191 ? 3.305 -12.322 37.362 1.00 22.44 ? 185 LYS H CB 1 ATOM 1529 C CG . LYS A 1 191 ? 4.376 -11.272 37.705 1.00 22.98 ? 185 LYS H CG 1 ATOM 1530 C CD . LYS A 1 191 ? 4.264 -10.842 39.165 1.00 31.04 ? 185 LYS H CD 1 ATOM 1531 C CE . LYS A 1 191 ? 5.488 -10.058 39.631 1.00 38.69 ? 185 LYS H CE 1 ATOM 1532 N NZ . LYS A 1 191 ? 5.683 -8.803 38.869 1.00 45.46 ? 185 LYS H NZ 1 ATOM 1533 N N . PRO A 1 192 ? 2.301 -14.919 35.803 1.00 25.96 ? 186 PRO H N 1 ATOM 1534 C CA . PRO A 1 192 ? 1.236 -15.910 35.624 1.00 27.56 ? 186 PRO H CA 1 ATOM 1535 C C . PRO A 1 192 ? -0.050 -15.544 36.362 1.00 32.48 ? 186 PRO H C 1 ATOM 1536 O O . PRO A 1 192 ? -1.135 -15.704 35.810 1.00 32.96 ? 186 PRO H O 1 ATOM 1537 C CB . PRO A 1 192 ? 1.852 -17.187 36.200 1.00 33.05 ? 186 PRO H CB 1 ATOM 1538 C CG . PRO A 1 192 ? 3.308 -17.033 35.923 1.00 30.14 ? 186 PRO H CG 1 ATOM 1539 C CD . PRO A 1 192 ? 3.605 -15.553 36.072 1.00 29.73 ? 186 PRO H CD 1 ATOM 1540 N N . ASP A 1 193 A 0.074 -15.031 37.582 1.00 33.76 ? 186 ASP H N 1 ATOM 1541 C CA . ASP A 1 193 A -1.096 -14.734 38.404 1.00 41.80 ? 186 ASP H CA 1 ATOM 1542 C C . ASP A 1 193 A -1.859 -13.491 37.943 1.00 43.54 ? 186 ASP H C 1 ATOM 1543 O O . ASP A 1 193 A -2.982 -13.253 38.390 1.00 46.80 ? 186 ASP H O 1 ATOM 1544 C CB . ASP A 1 193 A -0.686 -14.565 39.870 1.00 41.34 ? 186 ASP H CB 1 ATOM 1545 N N . GLU A 1 194 B -1.260 -12.706 37.050 1.00 36.55 ? 186 GLU H N 1 ATOM 1546 C CA . GLU A 1 194 B -1.851 -11.428 36.658 1.00 35.55 ? 186 GLU H CA 1 ATOM 1547 C C . GLU A 1 194 B -2.869 -11.564 35.528 1.00 40.94 ? 186 GLU H C 1 ATOM 1548 O O . GLU A 1 194 B -3.534 -10.592 35.168 1.00 40.53 ? 186 GLU H O 1 ATOM 1549 C CB . GLU A 1 194 B -0.751 -10.433 36.266 1.00 33.24 ? 186 GLU H CB 1 ATOM 1550 C CG . GLU A 1 194 B 0.007 -9.890 37.474 1.00 35.32 ? 186 GLU H CG 1 ATOM 1551 C CD . GLU A 1 194 B 1.143 -8.965 37.107 1.00 36.90 ? 186 GLU H CD 1 ATOM 1552 O OE1 . GLU A 1 194 B 1.818 -9.225 36.093 1.00 28.62 ? 186 GLU H OE1 1 ATOM 1553 O OE2 . GLU A 1 194 B 1.368 -7.979 37.839 1.00 45.08 ? 186 GLU H OE2 1 ATOM 1554 N N . GLY A 1 195 C -3.003 -12.767 34.979 1.00 38.09 ? 186 GLY H N 1 ATOM 1555 C CA . GLY A 1 195 C -4.009 -13.018 33.962 1.00 36.75 ? 186 GLY H CA 1 ATOM 1556 C C . GLY A 1 195 C -3.651 -12.550 32.560 1.00 39.71 ? 186 GLY H C 1 ATOM 1557 O O . GLY A 1 195 C -3.632 -13.352 31.623 1.00 44.59 ? 186 GLY H O 1 ATOM 1558 N N . LYS A 1 196 D -3.374 -11.256 32.411 1.00 29.74 ? 186 LYS H N 1 ATOM 1559 C CA . LYS A 1 196 D -3.047 -10.684 31.107 1.00 22.88 ? 186 LYS H CA 1 ATOM 1560 C C . LYS A 1 196 D -1.758 -11.272 30.551 1.00 20.96 ? 186 LYS H C 1 ATOM 1561 O O . LYS A 1 196 D -0.957 -11.847 31.286 1.00 24.18 ? 186 LYS H O 1 ATOM 1562 C CB . LYS A 1 196 D -2.935 -9.163 31.204 1.00 25.77 ? 186 LYS H CB 1 ATOM 1563 C CG . LYS A 1 196 D -4.197 -8.503 31.737 1.00 27.79 ? 186 LYS H CG 1 ATOM 1564 C CD . LYS A 1 196 D -4.033 -7.001 31.856 1.00 31.83 ? 186 LYS H CD 1 ATOM 1565 C CE . LYS A 1 196 D -5.278 -6.370 32.455 1.00 38.90 ? 186 LYS H CE 1 ATOM 1566 N NZ . LYS A 1 196 D -5.185 -4.886 32.486 1.00 43.24 ? 186 LYS H NZ 1 ATOM 1567 N N . ARG A 1 197 ? -1.564 -11.120 29.245 1.00 21.46 ? 187 ARG H N 1 ATOM 1568 C CA . ARG A 1 197 ? -0.431 -11.727 28.563 1.00 19.97 ? 187 ARG H CA 1 ATOM 1569 C C . ARG A 1 197 ? 0.227 -10.759 27.612 1.00 19.24 ? 187 ARG H C 1 ATOM 1570 O O . ARG A 1 197 ? -0.188 -9.605 27.492 1.00 18.98 ? 187 ARG H O 1 ATOM 1571 C CB . ARG A 1 197 ? -0.864 -12.959 27.760 1.00 23.93 ? 187 ARG H CB 1 ATOM 1572 C CG . ARG A 1 197 ? -1.709 -13.951 28.482 1.00 33.26 ? 187 ARG H CG 1 ATOM 1573 C CD . ARG A 1 197 ? -1.737 -15.230 27.686 1.00 30.05 ? 187 ARG H CD 1 ATOM 1574 N NE . ARG A 1 197 ? -0.408 -15.827 27.643 1.00 24.63 ? 187 ARG H NE 1 ATOM 1575 C CZ . ARG A 1 197 ? 0.074 -16.621 28.593 1.00 25.12 ? 187 ARG H CZ 1 ATOM 1576 N NH1 . ARG A 1 197 ? -0.660 -16.903 29.662 1.00 25.29 ? 187 ARG H NH1 1 ATOM 1577 N NH2 . ARG A 1 197 ? 1.295 -17.125 28.477 1.00 26.63 ? 187 ARG H NH2 1 ATOM 1578 N N . GLY A 1 198 ? 1.239 -11.241 26.903 1.00 16.35 ? 188 GLY H N 1 ATOM 1579 C CA . GLY A 1 198 ? 1.898 -10.424 25.900 1.00 15.55 ? 188 GLY H CA 1 ATOM 1580 C C . GLY A 1 198 ? 3.408 -10.448 26.000 1.00 17.94 ? 188 GLY H C 1 ATOM 1581 O O . GLY A 1 198 ? 3.979 -10.511 27.087 1.00 14.92 ? 188 GLY H O 1 ATOM 1582 N N . ASP A 1 199 ? 4.066 -10.375 24.851 1.00 13.18 ? 189 ASP H N 1 ATOM 1583 C CA . ASP A 1 199 ? 5.517 -10.418 24.809 1.00 13.47 ? 189 ASP H CA 1 ATOM 1584 C C . ASP A 1 199 ? 5.973 -9.993 23.426 1.00 15.08 ? 189 ASP H C 1 ATOM 1585 O O . ASP A 1 199 ? 5.197 -10.047 22.461 1.00 14.26 ? 189 ASP H O 1 ATOM 1586 C CB . ASP A 1 199 ? 6.004 -11.835 25.144 1.00 12.42 ? 189 ASP H CB 1 ATOM 1587 C CG . ASP A 1 199 ? 7.490 -11.909 25.465 1.00 12.38 ? 189 ASP H CG 1 ATOM 1588 O OD1 . ASP A 1 199 ? 8.142 -10.862 25.638 1.00 14.49 ? 189 ASP H OD1 1 ATOM 1589 O OD2 . ASP A 1 199 ? 7.987 -13.050 25.571 1.00 15.04 ? 189 ASP H OD2 1 ATOM 1590 N N . ALA A 1 200 ? 7.220 -9.552 23.324 1.00 12.59 ? 190 ALA H N 1 ATOM 1591 C CA . ALA A 1 200 ? 7.867 -9.494 22.024 1.00 15.20 ? 190 ALA H CA 1 ATOM 1592 C C . ALA A 1 200 ? 8.239 -10.912 21.608 1.00 14.58 ? 190 ALA H C 1 ATOM 1593 O O . ALA A 1 200 ? 8.138 -11.853 22.400 1.00 15.53 ? 190 ALA H O 1 ATOM 1594 C CB . ALA A 1 200 ? 9.099 -8.599 22.064 1.00 13.83 ? 190 ALA H CB 1 ATOM 1595 N N . CYS A 1 201 ? 8.677 -11.080 20.368 1.00 14.09 ? 191 CYS H N 1 ATOM 1596 C CA . CYS A 1 201 ? 9.068 -12.400 19.888 1.00 13.60 ? 191 CYS H CA 1 ATOM 1597 C C . CYS A 1 201 ? 10.114 -12.230 18.794 1.00 16.05 ? 191 CYS H C 1 ATOM 1598 O O . CYS A 1 201 ? 10.534 -11.107 18.526 1.00 18.77 ? 191 CYS H O 1 ATOM 1599 C CB . CYS A 1 201 ? 7.837 -13.170 19.388 1.00 16.95 ? 191 CYS H CB 1 ATOM 1600 S SG . CYS A 1 201 ? 8.014 -14.974 19.304 1.00 20.40 ? 191 CYS H SG 1 ATOM 1601 N N . GLU A 1 202 ? 10.558 -13.317 18.164 1.00 18.74 ? 192 GLU H N 1 ATOM 1602 C CA . GLU A 1 202 ? 11.591 -13.150 17.145 1.00 20.17 ? 192 GLU H CA 1 ATOM 1603 C C . GLU A 1 202 ? 11.026 -12.315 15.989 1.00 21.90 ? 192 GLU H C 1 ATOM 1604 O O . GLU A 1 202 ? 9.850 -12.435 15.633 1.00 23.23 ? 192 GLU H O 1 ATOM 1605 C CB . GLU A 1 202 ? 12.133 -14.504 16.662 1.00 31.57 ? 192 GLU H CB 1 ATOM 1606 C CG . GLU A 1 202 ? 11.227 -15.287 15.764 1.00 40.93 ? 192 GLU H CG 1 ATOM 1607 C CD . GLU A 1 202 ? 11.843 -16.612 15.327 1.00 54.47 ? 192 GLU H CD 1 ATOM 1608 O OE1 . GLU A 1 202 ? 12.661 -16.610 14.380 1.00 54.93 ? 192 GLU H OE1 1 ATOM 1609 O OE2 . GLU A 1 202 ? 11.511 -17.656 15.931 1.00 57.02 ? 192 GLU H OE2 1 ATOM 1610 N N . GLY A 1 203 ? 11.853 -11.420 15.461 1.00 17.94 ? 193 GLY H N 1 ATOM 1611 C CA . GLY A 1 203 ? 11.407 -10.483 14.446 1.00 16.68 ? 193 GLY H CA 1 ATOM 1612 C C . GLY A 1 203 ? 11.158 -9.109 15.047 1.00 16.74 ? 193 GLY H C 1 ATOM 1613 O O . GLY A 1 203 ? 11.245 -8.104 14.337 1.00 15.91 ? 193 GLY H O 1 ATOM 1614 N N . ASP A 1 204 ? 10.847 -9.064 16.346 1.00 14.02 ? 194 ASP H N 1 ATOM 1615 C CA . ASP A 1 204 ? 10.636 -7.797 17.066 1.00 12.03 ? 194 ASP H CA 1 ATOM 1616 C C . ASP A 1 204 ? 11.931 -7.193 17.589 1.00 11.16 ? 194 ASP H C 1 ATOM 1617 O O . ASP A 1 204 ? 11.961 -6.012 17.965 1.00 13.30 ? 194 ASP H O 1 ATOM 1618 C CB . ASP A 1 204 ? 9.674 -7.990 18.243 1.00 14.64 ? 194 ASP H CB 1 ATOM 1619 C CG . ASP A 1 204 ? 8.275 -8.346 17.794 1.00 12.29 ? 194 ASP H CG 1 ATOM 1620 O OD1 . ASP A 1 204 ? 7.798 -7.744 16.814 1.00 14.62 ? 194 ASP H OD1 1 ATOM 1621 O OD2 . ASP A 1 204 ? 7.652 -9.220 18.431 1.00 14.59 ? 194 ASP H OD2 1 ATOM 1622 N N . SER A 1 205 ? 12.981 -8.010 17.610 1.00 13.45 ? 195 SER H N 1 ATOM 1623 C CA . SER A 1 205 ? 14.314 -7.597 18.056 1.00 12.81 ? 195 SER H CA 1 ATOM 1624 C C . SER A 1 205 ? 14.722 -6.254 17.507 1.00 11.70 ? 195 SER H C 1 ATOM 1625 O O . SER A 1 205 ? 14.536 -5.995 16.325 1.00 13.51 ? 195 SER H O 1 ATOM 1626 C CB . SER A 1 205 ? 15.348 -8.621 17.605 1.00 21.23 ? 195 SER H CB 1 ATOM 1627 O OG . SER A 1 205 ? 15.231 -9.805 18.353 1.00 27.42 ? 195 SER H OG 1 ATOM 1628 N N . GLY A 1 206 ? 15.300 -5.422 18.368 1.00 10.69 ? 196 GLY H N 1 ATOM 1629 C CA . GLY A 1 206 ? 15.792 -4.127 17.940 1.00 10.48 ? 196 GLY H CA 1 ATOM 1630 C C . GLY A 1 206 ? 14.747 -3.029 17.979 1.00 10.82 ? 196 GLY H C 1 ATOM 1631 O O . GLY A 1 206 ? 15.090 -1.859 17.881 1.00 13.23 ? 196 GLY H O 1 ATOM 1632 N N . GLY A 1 207 ? 13.475 -3.404 18.109 1.00 10.90 ? 197 GLY H N 1 ATOM 1633 C CA . GLY A 1 207 ? 12.395 -2.437 18.166 1.00 10.97 ? 197 GLY H CA 1 ATOM 1634 C C . GLY A 1 207 ? 12.346 -1.788 19.544 1.00 10.31 ? 197 GLY H C 1 ATOM 1635 O O . GLY A 1 207 ? 13.025 -2.236 20.484 1.00 10.40 ? 197 GLY H O 1 ATOM 1636 N N . PRO A 1 208 ? 11.540 -0.730 19.680 1.00 10.49 ? 198 PRO H N 1 ATOM 1637 C CA . PRO A 1 208 ? 11.542 0.096 20.890 1.00 11.66 ? 198 PRO H CA 1 ATOM 1638 C C . PRO A 1 208 ? 10.542 -0.335 21.963 1.00 11.24 ? 198 PRO H C 1 ATOM 1639 O O . PRO A 1 208 ? 9.429 -0.784 21.647 1.00 12.32 ? 198 PRO H O 1 ATOM 1640 C CB . PRO A 1 208 ? 11.174 1.474 20.340 1.00 10.83 ? 198 PRO H CB 1 ATOM 1641 C CG . PRO A 1 208 ? 10.242 1.152 19.192 1.00 12.07 ? 198 PRO H CG 1 ATOM 1642 C CD . PRO A 1 208 ? 10.740 -0.129 18.590 1.00 10.77 ? 198 PRO H CD 1 ATOM 1643 N N . PHE A 1 209 ? 10.972 -0.221 23.218 1.00 8.74 ? 199 PHE H N 1 ATOM 1644 C CA . PHE A 1 209 ? 10.099 -0.222 24.382 1.00 8.86 ? 199 PHE H CA 1 ATOM 1645 C C . PHE A 1 209 ? 9.972 1.229 24.811 1.00 9.39 ? 199 PHE H C 1 ATOM 1646 O O . PHE A 1 209 ? 10.962 1.826 25.243 1.00 9.46 ? 199 PHE H O 1 ATOM 1647 C CB . PHE A 1 209 ? 10.711 -1.112 25.472 1.00 7.90 ? 199 PHE H CB 1 ATOM 1648 C CG . PHE A 1 209 ? 9.929 -1.181 26.767 1.00 9.32 ? 199 PHE H CG 1 ATOM 1649 C CD1 . PHE A 1 209 ? 9.960 -0.129 27.688 1.00 10.98 ? 199 PHE H CD1 1 ATOM 1650 C CD2 . PHE A 1 209 ? 9.228 -2.336 27.098 1.00 11.07 ? 199 PHE H CD2 1 ATOM 1651 C CE1 . PHE A 1 209 ? 9.268 -0.215 28.887 1.00 12.92 ? 199 PHE H CE1 1 ATOM 1652 C CE2 . PHE A 1 209 ? 8.525 -2.422 28.296 1.00 15.04 ? 199 PHE H CE2 1 ATOM 1653 C CZ . PHE A 1 209 ? 8.551 -1.364 29.191 1.00 13.42 ? 199 PHE H CZ 1 ATOM 1654 N N . VAL A 1 210 ? 8.781 1.805 24.655 1.00 7.81 ? 200 VAL H N 1 ATOM 1655 C CA . VAL A 1 210 ? 8.595 3.242 24.917 1.00 8.73 ? 200 VAL H CA 1 ATOM 1656 C C . VAL A 1 210 ? 7.630 3.522 26.055 1.00 10.95 ? 200 VAL H C 1 ATOM 1657 O O . VAL A 1 210 ? 6.777 2.697 26.392 1.00 12.75 ? 200 VAL H O 1 ATOM 1658 C CB . VAL A 1 210 ? 8.078 4.016 23.663 1.00 7.98 ? 200 VAL H CB 1 ATOM 1659 C CG1 . VAL A 1 210 ? 9.052 3.886 22.494 1.00 11.33 ? 200 VAL H CG1 1 ATOM 1660 C CG2 . VAL A 1 210 ? 6.690 3.547 23.236 1.00 9.35 ? 200 VAL H CG2 1 ATOM 1661 N N . MET A 1 211 ? 7.779 4.698 26.656 1.00 8.21 ? 201 MET H N 1 ATOM 1662 C CA . MET A 1 211 ? 6.924 5.125 27.758 1.00 8.72 ? 201 MET H CA 1 ATOM 1663 C C . MET A 1 211 ? 6.553 6.573 27.512 1.00 10.93 ? 201 MET H C 1 ATOM 1664 O O . MET A 1 211 ? 7.357 7.337 26.990 1.00 10.61 ? 201 MET H O 1 ATOM 1665 C CB . MET A 1 211 ? 7.627 4.979 29.113 1.00 9.93 ? 201 MET H CB 1 ATOM 1666 C CG . MET A 1 211 ? 8.117 3.555 29.363 1.00 9.27 ? 201 MET H CG 1 ATOM 1667 S SD . MET A 1 211 ? 8.966 3.331 30.933 1.00 13.18 ? 201 MET H SD 1 ATOM 1668 C CE . MET A 1 211 ? 7.539 3.166 31.999 1.00 14.63 ? 201 MET H CE 1 ATOM 1669 N N . LYS A 1 212 ? 5.335 6.949 27.862 1.00 8.55 ? 202 LYS H N 1 ATOM 1670 C CA . LYS A 1 212 ? 4.917 8.332 27.653 1.00 9.66 ? 202 LYS H CA 1 ATOM 1671 C C . LYS A 1 212 ? 5.037 9.075 28.969 1.00 10.72 ? 202 LYS H C 1 ATOM 1672 O O . LYS A 1 212 ? 4.315 8.798 29.926 1.00 11.07 ? 202 LYS H O 1 ATOM 1673 C CB . LYS A 1 212 ? 3.484 8.431 27.104 1.00 10.86 ? 202 LYS H CB 1 ATOM 1674 C CG . LYS A 1 212 ? 3.062 9.879 26.854 1.00 11.57 ? 202 LYS H CG 1 ATOM 1675 C CD . LYS A 1 212 ? 1.729 9.958 26.120 1.00 10.75 ? 202 LYS H CD 1 ATOM 1676 C CE . LYS A 1 212 ? 1.274 11.407 25.999 1.00 13.23 ? 202 LYS H CE 1 ATOM 1677 N NZ . LYS A 1 212 ? 0.115 11.569 25.074 1.00 13.03 ? 202 LYS H NZ 1 ATOM 1678 N N . SER A 1 213 ? 5.971 10.014 29.031 1.00 11.30 ? 203 SER H N 1 ATOM 1679 C CA . SER A 1 213 ? 6.174 10.742 30.268 1.00 12.07 ? 203 SER H CA 1 ATOM 1680 C C . SER A 1 213 ? 4.919 11.499 30.674 1.00 11.99 ? 203 SER H C 1 ATOM 1681 O O . SER A 1 213 ? 4.377 12.274 29.894 1.00 14.79 ? 203 SER H O 1 ATOM 1682 C CB . SER A 1 213 ? 7.334 11.729 30.141 1.00 12.89 ? 203 SER H CB 1 ATOM 1683 O OG . SER A 1 213 ? 7.351 12.593 31.272 1.00 14.70 ? 203 SER H OG 1 ATOM 1684 N N . PRO A 1 214 ? 4.463 11.303 31.918 1.00 14.09 ? 204 PRO H N 1 ATOM 1685 C CA . PRO A 1 214 ? 3.296 12.054 32.391 1.00 12.38 ? 204 PRO H CA 1 ATOM 1686 C C . PRO A 1 214 ? 3.642 13.495 32.785 1.00 12.56 ? 204 PRO H C 1 ATOM 1687 O O . PRO A 1 214 ? 2.754 14.287 33.087 1.00 13.69 ? 204 PRO H O 1 ATOM 1688 C CB . PRO A 1 214 ? 2.840 11.250 33.610 1.00 12.55 ? 204 PRO H CB 1 ATOM 1689 C CG . PRO A 1 214 ? 4.110 10.647 34.138 1.00 11.12 ? 204 PRO H CG 1 ATOM 1690 C CD . PRO A 1 214 ? 4.958 10.338 32.916 1.00 12.87 ? 204 PRO H CD 1 ATOM 1691 N N . PHE A 1 215 A 4.934 13.815 32.759 1.00 13.61 ? 204 PHE H N 1 ATOM 1692 C CA . PHE A 1 215 A 5.413 15.148 33.129 1.00 14.97 ? 204 PHE H CA 1 ATOM 1693 C C . PHE A 1 215 A 5.394 16.104 31.950 1.00 12.11 ? 204 PHE H C 1 ATOM 1694 O O . PHE A 1 215 A 5.024 17.270 32.096 1.00 12.92 ? 204 PHE H O 1 ATOM 1695 C CB . PHE A 1 215 A 6.825 15.060 33.703 1.00 14.29 ? 204 PHE H CB 1 ATOM 1696 C CG . PHE A 1 215 A 6.917 14.173 34.904 1.00 15.11 ? 204 PHE H CG 1 ATOM 1697 C CD1 . PHE A 1 215 A 6.588 14.651 36.160 1.00 18.72 ? 204 PHE H CD1 1 ATOM 1698 C CD2 . PHE A 1 215 A 7.314 12.850 34.766 1.00 17.56 ? 204 PHE H CD2 1 ATOM 1699 C CE1 . PHE A 1 215 A 6.658 13.822 37.273 1.00 20.62 ? 204 PHE H CE1 1 ATOM 1700 C CE2 . PHE A 1 215 A 7.391 12.014 35.871 1.00 20.26 ? 204 PHE H CE2 1 ATOM 1701 C CZ . PHE A 1 215 A 7.060 12.499 37.119 1.00 20.46 ? 204 PHE H CZ 1 ATOM 1702 N N . ASN A 1 216 B 5.778 15.612 30.772 1.00 14.69 ? 204 ASN H N 1 ATOM 1703 C CA . ASN A 1 216 B 5.808 16.490 29.594 1.00 16.91 ? 204 ASN H CA 1 ATOM 1704 C C . ASN A 1 216 B 5.095 15.920 28.366 1.00 16.09 ? 204 ASN H C 1 ATOM 1705 O O . ASN A 1 216 B 5.134 16.520 27.285 1.00 14.70 ? 204 ASN H O 1 ATOM 1706 C CB . ASN A 1 216 B 7.257 16.859 29.232 1.00 13.76 ? 204 ASN H CB 1 ATOM 1707 C CG . ASN A 1 216 B 8.087 15.661 28.770 1.00 13.62 ? 204 ASN H CG 1 ATOM 1708 O OD1 . ASN A 1 216 B 7.587 14.552 28.642 1.00 14.57 ? 204 ASN H OD1 1 ATOM 1709 N ND2 . ASN A 1 216 B 9.366 15.900 28.496 1.00 17.68 ? 204 ASN H ND2 1 ATOM 1710 N N . ASN A 1 217 ? 4.430 14.785 28.567 1.00 16.28 ? 205 ASN H N 1 ATOM 1711 C CA . ASN A 1 217 ? 3.608 14.115 27.554 1.00 14.20 ? 205 ASN H CA 1 ATOM 1712 C C . ASN A 1 217 ? 4.345 13.786 26.255 1.00 13.41 ? 205 ASN H C 1 ATOM 1713 O O . ASN A 1 217 ? 3.756 13.768 25.176 1.00 18.32 ? 205 ASN H O 1 ATOM 1714 C CB . ASN A 1 217 ? 2.365 14.963 27.290 1.00 19.22 ? 205 ASN H CB 1 ATOM 1715 C CG . ASN A 1 217 ? 1.530 15.137 28.541 1.00 34.43 ? 205 ASN H CG 1 ATOM 1716 O OD1 . ASN A 1 217 ? 0.874 14.199 28.994 1.00 28.06 ? 205 ASN H OD1 1 ATOM 1717 N ND2 . ASN A 1 217 ? 1.573 16.332 29.127 1.00 46.55 ? 205 ASN H ND2 1 ATOM 1718 N N . ARG A 1 218 ? 5.633 13.480 26.389 1.00 11.81 ? 206 ARG H N 1 ATOM 1719 C CA . ARG A 1 218 ? 6.470 13.043 25.282 1.00 12.92 ? 206 ARG H CA 1 ATOM 1720 C C . ARG A 1 218 ? 6.801 11.568 25.412 1.00 11.68 ? 206 ARG H C 1 ATOM 1721 O O . ARG A 1 218 ? 6.973 11.067 26.523 1.00 11.19 ? 206 ARG H O 1 ATOM 1722 C CB . ARG A 1 218 ? 7.783 13.825 25.244 1.00 16.57 ? 206 ARG H CB 1 ATOM 1723 C CG . ARG A 1 218 ? 7.682 15.230 24.736 1.00 19.58 ? 206 ARG H CG 1 ATOM 1724 C CD . ARG A 1 218 ? 9.048 15.876 24.764 1.00 20.45 ? 206 ARG H CD 1 ATOM 1725 N NE . ARG A 1 218 ? 8.933 17.315 24.613 1.00 21.83 ? 206 ARG H NE 1 ATOM 1726 C CZ . ARG A 1 218 ? 9.220 17.988 23.507 1.00 18.75 ? 206 ARG H CZ 1 ATOM 1727 N NH1 . ARG A 1 218 ? 9.673 17.355 22.435 1.00 16.20 ? 206 ARG H NH1 1 ATOM 1728 N NH2 . ARG A 1 218 ? 9.074 19.309 23.486 1.00 22.38 ? 206 ARG H NH2 1 ATOM 1729 N N . TRP A 1 219 ? 6.910 10.881 24.281 1.00 9.42 ? 207 TRP H N 1 ATOM 1730 C CA . TRP A 1 219 ? 7.337 9.484 24.286 1.00 9.46 ? 207 TRP H CA 1 ATOM 1731 C C . TRP A 1 219 ? 8.843 9.340 24.350 1.00 11.84 ? 207 TRP H C 1 ATOM 1732 O O . TRP A 1 219 ? 9.578 9.988 23.600 1.00 11.93 ? 207 TRP H O 1 ATOM 1733 C CB . TRP A 1 219 ? 6.798 8.774 23.051 1.00 11.05 ? 207 TRP H CB 1 ATOM 1734 C CG . TRP A 1 219 ? 5.297 8.655 23.066 1.00 8.54 ? 207 TRP H CG 1 ATOM 1735 C CD1 . TRP A 1 219 ? 4.399 9.571 22.602 1.00 10.06 ? 207 TRP H CD1 1 ATOM 1736 C CD2 . TRP A 1 219 ? 4.532 7.567 23.598 1.00 9.09 ? 207 TRP H CD2 1 ATOM 1737 N NE1 . TRP A 1 219 ? 3.116 9.110 22.804 1.00 10.48 ? 207 TRP H NE1 1 ATOM 1738 C CE2 . TRP A 1 219 ? 3.172 7.880 23.410 1.00 10.38 ? 207 TRP H CE2 1 ATOM 1739 C CE3 . TRP A 1 219 ? 4.869 6.345 24.207 1.00 11.51 ? 207 TRP H CE3 1 ATOM 1740 C CZ2 . TRP A 1 219 ? 2.139 7.019 23.806 1.00 12.66 ? 207 TRP H CZ2 1 ATOM 1741 C CZ3 . TRP A 1 219 ? 3.846 5.492 24.603 1.00 13.76 ? 207 TRP H CZ3 1 ATOM 1742 C CH2 . TRP A 1 219 ? 2.500 5.829 24.399 1.00 12.65 ? 207 TRP H CH2 1 ATOM 1743 N N . TYR A 1 220 ? 9.290 8.482 25.260 1.00 9.29 ? 208 TYR H N 1 ATOM 1744 C CA . TYR A 1 220 ? 10.701 8.186 25.452 1.00 9.65 ? 208 TYR H CA 1 ATOM 1745 C C . TYR A 1 220 ? 10.993 6.726 25.196 1.00 9.52 ? 208 TYR H C 1 ATOM 1746 O O . TYR A 1 220 ? 10.219 5.850 25.608 1.00 12.01 ? 208 TYR H O 1 ATOM 1747 C CB . TYR A 1 220 ? 11.124 8.523 26.882 1.00 8.71 ? 208 TYR H CB 1 ATOM 1748 C CG . TYR A 1 220 ? 11.220 10.004 27.135 1.00 9.63 ? 208 TYR H CG 1 ATOM 1749 C CD1 . TYR A 1 220 ? 12.410 10.682 26.903 1.00 12.23 ? 208 TYR H CD1 1 ATOM 1750 C CD2 . TYR A 1 220 ? 10.118 10.726 27.584 1.00 9.41 ? 208 TYR H CD2 1 ATOM 1751 C CE1 . TYR A 1 220 ? 12.507 12.035 27.127 1.00 12.99 ? 208 TYR H CE1 1 ATOM 1752 C CE2 . TYR A 1 220 ? 10.202 12.091 27.803 1.00 14.22 ? 208 TYR H CE2 1 ATOM 1753 C CZ . TYR A 1 220 ? 11.402 12.738 27.574 1.00 17.11 ? 208 TYR H CZ 1 ATOM 1754 O OH . TYR A 1 220 ? 11.507 14.095 27.792 1.00 15.40 ? 208 TYR H OH 1 ATOM 1755 N N . GLN A 1 221 ? 12.116 6.450 24.547 1.00 8.33 ? 209 GLN H N 1 ATOM 1756 C CA . GLN A 1 221 ? 12.486 5.049 24.345 1.00 7.80 ? 209 GLN H CA 1 ATOM 1757 C C . GLN A 1 221 ? 13.365 4.572 25.488 1.00 9.53 ? 209 GLN H C 1 ATOM 1758 O O . GLN A 1 221 ? 14.518 4.976 25.610 1.00 9.75 ? 209 GLN H O 1 ATOM 1759 C CB . GLN A 1 221 ? 13.212 4.839 23.019 1.00 10.33 ? 209 GLN H CB 1 ATOM 1760 C CG . GLN A 1 221 ? 13.609 3.379 22.859 1.00 7.85 ? 209 GLN H CG 1 ATOM 1761 C CD . GLN A 1 221 ? 14.151 3.017 21.495 1.00 9.66 ? 209 GLN H CD 1 ATOM 1762 O OE1 . GLN A 1 221 ? 14.183 3.837 20.563 1.00 12.07 ? 209 GLN H OE1 1 ATOM 1763 N NE2 . GLN A 1 221 ? 14.578 1.755 21.355 1.00 9.68 ? 209 GLN H NE2 1 ATOM 1764 N N . MET A 1 222 ? 12.817 3.695 26.313 1.00 8.34 ? 210 MET H N 1 ATOM 1765 C CA . MET A 1 222 ? 13.511 3.249 27.514 1.00 10.31 ? 210 MET H CA 1 ATOM 1766 C C . MET A 1 222 ? 14.262 1.956 27.252 1.00 10.91 ? 210 MET H C 1 ATOM 1767 O O . MET A 1 222 ? 15.258 1.657 27.912 1.00 10.31 ? 210 MET H O 1 ATOM 1768 C CB . MET A 1 222 ? 12.523 3.045 28.654 1.00 10.62 ? 210 MET H CB 1 ATOM 1769 C CG . MET A 1 222 ? 11.611 4.243 28.945 1.00 15.95 ? 210 MET H CG 1 ATOM 1770 S SD . MET A 1 222 ? 12.478 5.790 29.091 1.00 18.12 ? 210 MET H SD 1 ATOM 1771 C CE . MET A 1 222 ? 13.570 5.425 30.458 1.00 21.85 ? 210 MET H CE 1 ATOM 1772 N N . GLY A 1 223 ? 13.778 1.178 26.296 1.00 9.08 ? 211 GLY H N 1 ATOM 1773 C CA . GLY A 1 223 ? 14.360 -0.133 26.065 1.00 8.72 ? 211 GLY H CA 1 ATOM 1774 C C . GLY A 1 223 ? 14.449 -0.517 24.604 1.00 8.60 ? 211 GLY H C 1 ATOM 1775 O O . GLY A 1 223 ? 13.821 0.101 23.736 1.00 10.41 ? 211 GLY H O 1 ATOM 1776 N N . ILE A 1 224 ? 15.242 -1.548 24.336 1.00 8.53 ? 212 ILE H N 1 ATOM 1777 C CA . ILE A 1 224 ? 15.326 -2.142 23.004 1.00 9.54 ? 212 ILE H CA 1 ATOM 1778 C C . ILE A 1 224 ? 15.016 -3.617 23.150 1.00 9.00 ? 212 ILE H C 1 ATOM 1779 O O . ILE A 1 224 ? 15.579 -4.273 24.022 1.00 10.16 ? 212 ILE H O 1 ATOM 1780 C CB . ILE A 1 224 ? 16.720 -1.982 22.379 1.00 10.38 ? 212 ILE H CB 1 ATOM 1781 C CG1 . ILE A 1 224 ? 17.110 -0.506 22.305 1.00 10.63 ? 212 ILE H CG1 1 ATOM 1782 C CG2 . ILE A 1 224 ? 16.773 -2.642 20.980 1.00 11.22 ? 212 ILE H CG2 1 ATOM 1783 C CD1 . ILE A 1 224 ? 18.590 -0.294 22.025 1.00 12.34 ? 212 ILE H CD1 1 ATOM 1784 N N . VAL A 1 225 ? 14.139 -4.152 22.305 1.00 10.08 ? 213 VAL H N 1 ATOM 1785 C CA . VAL A 1 225 ? 13.848 -5.595 22.349 1.00 8.65 ? 213 VAL H CA 1 ATOM 1786 C C . VAL A 1 225 ? 15.124 -6.394 22.139 1.00 9.95 ? 213 VAL H C 1 ATOM 1787 O O . VAL A 1 225 ? 15.781 -6.247 21.116 1.00 10.91 ? 213 VAL H O 1 ATOM 1788 C CB . VAL A 1 225 ? 12.812 -5.993 21.280 1.00 9.60 ? 213 VAL H CB 1 ATOM 1789 C CG1 . VAL A 1 225 ? 12.520 -7.500 21.348 1.00 10.55 ? 213 VAL H CG1 1 ATOM 1790 C CG2 . VAL A 1 225 ? 11.526 -5.195 21.476 1.00 10.09 ? 213 VAL H CG2 1 ATOM 1791 N N . SER A 1 226 ? 15.485 -7.220 23.123 1.00 11.15 ? 214 SER H N 1 ATOM 1792 C CA . SER A 1 226 ? 16.791 -7.888 23.114 1.00 10.11 ? 214 SER H CA 1 ATOM 1793 C C . SER A 1 226 ? 16.702 -9.408 23.145 1.00 10.23 ? 214 SER H C 1 ATOM 1794 O O . SER A 1 226 ? 17.187 -10.064 22.235 1.00 12.41 ? 214 SER H O 1 ATOM 1795 C CB . SER A 1 226 ? 17.642 -7.383 24.288 1.00 9.85 ? 214 SER H CB 1 ATOM 1796 O OG . SER A 1 226 ? 18.950 -7.937 24.273 1.00 11.90 ? 214 SER H OG 1 ATOM 1797 N N . TRP A 1 227 ? 16.101 -9.979 24.183 1.00 11.78 ? 215 TRP H N 1 ATOM 1798 C CA . TRP A 1 227 ? 16.052 -11.433 24.272 1.00 14.31 ? 215 TRP H CA 1 ATOM 1799 C C . TRP A 1 227 ? 14.948 -11.943 25.172 1.00 12.67 ? 215 TRP H C 1 ATOM 1800 O O . TRP A 1 227 ? 14.290 -11.178 25.878 1.00 12.77 ? 215 TRP H O 1 ATOM 1801 C CB . TRP A 1 227 ? 17.410 -11.997 24.730 1.00 13.58 ? 215 TRP H CB 1 ATOM 1802 C CG . TRP A 1 227 ? 17.911 -11.600 26.114 1.00 12.96 ? 215 TRP H CG 1 ATOM 1803 C CD1 . TRP A 1 227 ? 18.673 -10.510 26.434 1.00 13.26 ? 215 TRP H CD1 1 ATOM 1804 C CD2 . TRP A 1 227 ? 17.724 -12.327 27.339 1.00 14.35 ? 215 TRP H CD2 1 ATOM 1805 N NE1 . TRP A 1 227 ? 18.954 -10.508 27.786 1.00 14.57 ? 215 TRP H NE1 1 ATOM 1806 C CE2 . TRP A 1 227 ? 18.389 -11.615 28.358 1.00 13.52 ? 215 TRP H CE2 1 ATOM 1807 C CE3 . TRP A 1 227 ? 17.061 -13.518 27.670 1.00 17.35 ? 215 TRP H CE3 1 ATOM 1808 C CZ2 . TRP A 1 227 ? 18.412 -12.050 29.689 1.00 14.35 ? 215 TRP H CZ2 1 ATOM 1809 C CZ3 . TRP A 1 227 ? 17.078 -13.946 28.995 1.00 18.44 ? 215 TRP H CZ3 1 ATOM 1810 C CH2 . TRP A 1 227 ? 17.747 -13.212 29.985 1.00 15.24 ? 215 TRP H CH2 1 ATOM 1811 N N . GLY A 1 228 ? 14.737 -13.254 25.102 1.00 13.37 ? 216 GLY H N 1 ATOM 1812 C CA . GLY A 1 228 ? 13.704 -13.912 25.872 1.00 12.43 ? 216 GLY H CA 1 ATOM 1813 C C . GLY A 1 228 ? 13.767 -15.402 25.603 1.00 14.23 ? 216 GLY H C 1 ATOM 1814 O O . GLY A 1 228 ? 14.244 -15.837 24.563 1.00 19.65 ? 216 GLY H O 1 ATOM 1815 N N . GLU A 1 229 ? 13.284 -16.185 26.556 1.00 14.06 ? 217 GLU H N 1 ATOM 1816 C CA . GLU A 1 229 ? 13.265 -17.625 26.410 1.00 15.27 ? 217 GLU H CA 1 ATOM 1817 C C . GLU A 1 229 ? 11.898 -18.055 25.894 1.00 20.25 ? 217 GLU H C 1 ATOM 1818 O O . GLU A 1 229 ? 10.921 -18.077 26.631 1.00 20.95 ? 217 GLU H O 1 ATOM 1819 C CB . GLU A 1 229 ? 13.623 -18.277 27.742 1.00 20.18 ? 217 GLU H CB 1 ATOM 1820 C CG . GLU A 1 229 ? 15.043 -17.908 28.166 1.00 22.05 ? 217 GLU H CG 1 ATOM 1821 C CD . GLU A 1 229 ? 15.413 -18.411 29.541 1.00 29.48 ? 217 GLU H CD 1 ATOM 1822 O OE1 . GLU A 1 229 ? 14.968 -17.806 30.532 1.00 34.90 ? 217 GLU H OE1 1 ATOM 1823 O OE2 . GLU A 1 229 ? 16.154 -19.411 29.622 1.00 41.44 ? 217 GLU H OE2 1 ATOM 1824 N N . GLY A 1 230 ? 11.839 -18.367 24.604 1.00 18.11 ? 219 GLY H N 1 ATOM 1825 C CA . GLY A 1 230 ? 10.567 -18.533 23.926 1.00 20.56 ? 219 GLY H CA 1 ATOM 1826 C C . GLY A 1 230 ? 9.879 -17.185 23.780 1.00 18.00 ? 219 GLY H C 1 ATOM 1827 O O . GLY A 1 230 ? 10.534 -16.145 23.789 1.00 19.55 ? 219 GLY H O 1 ATOM 1828 N N . CYS A 1 231 ? 8.557 -17.209 23.633 1.00 17.48 ? 220 CYS H N 1 ATOM 1829 C CA . CYS A 1 231 ? 7.749 -15.994 23.601 1.00 17.39 ? 220 CYS H CA 1 ATOM 1830 C C . CYS A 1 231 ? 6.447 -16.205 24.367 1.00 17.74 ? 220 CYS H C 1 ATOM 1831 O O . CYS A 1 231 ? 5.732 -17.183 24.137 1.00 19.08 ? 220 CYS H O 1 ATOM 1832 C CB . CYS A 1 231 ? 7.437 -15.575 22.163 1.00 20.28 ? 220 CYS H CB 1 ATOM 1833 S SG . CYS A 1 231 ? 8.867 -15.487 21.082 1.00 19.83 ? 220 CYS H SG 1 ATOM 1834 N N . ASP A 1 232 ? 6.145 -15.263 25.257 1.00 17.93 ? 221 ASP H N 1 ATOM 1835 C CA . ASP A 1 232 ? 4.917 -15.257 26.046 1.00 18.65 ? 221 ASP H CA 1 ATOM 1836 C C . ASP A 1 232 ? 4.733 -16.549 26.833 1.00 16.64 ? 221 ASP H C 1 ATOM 1837 O O . ASP A 1 232 ? 3.622 -17.033 26.992 1.00 21.06 ? 221 ASP H O 1 ATOM 1838 C CB . ASP A 1 232 ? 3.704 -15.006 25.149 1.00 18.03 ? 221 ASP H CB 1 ATOM 1839 C CG . ASP A 1 232 ? 2.459 -14.601 25.937 1.00 21.48 ? 221 ASP H CG 1 ATOM 1840 O OD1 . ASP A 1 232 ? 2.583 -13.784 26.877 1.00 17.41 ? 221 ASP H OD1 1 ATOM 1841 O OD2 . ASP A 1 232 ? 1.359 -15.109 25.614 1.00 20.91 ? 221 ASP H OD2 1 ATOM 1842 N N . ARG A 1 233 A 5.831 -17.114 27.329 1.00 17.92 ? 221 ARG H N 1 ATOM 1843 C CA . ARG A 1 233 A 5.723 -18.268 28.203 1.00 23.08 ? 221 ARG H CA 1 ATOM 1844 C C . ARG A 1 233 A 5.351 -17.834 29.611 1.00 17.87 ? 221 ARG H C 1 ATOM 1845 O O . ARG A 1 233 A 5.836 -16.811 30.095 1.00 19.28 ? 221 ARG H O 1 ATOM 1846 C CB . ARG A 1 233 A 7.034 -19.057 28.232 1.00 22.62 ? 221 ARG H CB 1 ATOM 1847 C CG . ARG A 1 233 A 7.413 -19.684 26.903 1.00 22.35 ? 221 ARG H CG 1 ATOM 1848 C CD . ARG A 1 233 A 8.537 -20.677 27.105 1.00 27.08 ? 221 ARG H CD 1 ATOM 1849 N NE . ARG A 1 233 A 9.127 -21.092 25.841 1.00 25.73 ? 221 ARG H NE 1 ATOM 1850 C CZ . ARG A 1 233 A 10.339 -21.619 25.725 1.00 31.94 ? 221 ARG H CZ 1 ATOM 1851 N NH1 . ARG A 1 233 A 11.089 -21.801 26.806 1.00 33.89 ? 221 ARG H NH1 1 ATOM 1852 N NH2 . ARG A 1 233 A 10.801 -21.964 24.531 1.00 31.01 ? 221 ARG H NH2 1 ATOM 1853 N N . ASP A 1 234 ? 4.482 -18.597 30.270 1.00 19.34 ? 222 ASP H N 1 ATOM 1854 C CA . ASP A 1 234 ? 4.208 -18.346 31.684 1.00 24.58 ? 222 ASP H CA 1 ATOM 1855 C C . ASP A 1 234 ? 5.501 -18.399 32.490 1.00 23.28 ? 222 ASP H C 1 ATOM 1856 O O . ASP A 1 234 ? 6.279 -19.350 32.376 1.00 20.55 ? 222 ASP H O 1 ATOM 1857 C CB . ASP A 1 234 ? 3.216 -19.361 32.255 1.00 23.64 ? 222 ASP H CB 1 ATOM 1858 C CG . ASP A 1 234 ? 1.827 -19.223 31.668 1.00 27.34 ? 222 ASP H CG 1 ATOM 1859 O OD1 . ASP A 1 234 ? 1.466 -18.114 31.234 1.00 26.13 ? 222 ASP H OD1 1 ATOM 1860 O OD2 . ASP A 1 234 ? 1.089 -20.232 31.667 1.00 33.29 ? 222 ASP H OD2 1 ATOM 1861 N N . GLY A 1 235 ? 5.732 -17.372 33.300 1.00 24.32 ? 223 GLY H N 1 ATOM 1862 C CA . GLY A 1 235 ? 6.883 -17.363 34.186 1.00 18.33 ? 223 GLY H CA 1 ATOM 1863 C C . GLY A 1 235 ? 8.160 -16.871 33.537 1.00 19.25 ? 223 GLY H C 1 ATOM 1864 O O . GLY A 1 235 ? 9.188 -16.764 34.210 1.00 22.75 ? 223 GLY H O 1 ATOM 1865 N N . LYS A 1 236 ? 8.111 -16.595 32.235 1.00 16.49 ? 224 LYS H N 1 ATOM 1866 C CA . LYS A 1 236 ? 9.234 -15.956 31.549 1.00 18.90 ? 224 LYS H CA 1 ATOM 1867 C C . LYS A 1 236 ? 8.906 -14.493 31.293 1.00 16.27 ? 224 LYS H C 1 ATOM 1868 O O . LYS A 1 236 ? 7.737 -14.097 31.327 1.00 16.72 ? 224 LYS H O 1 ATOM 1869 C CB . LYS A 1 236 ? 9.554 -16.653 30.223 1.00 15.58 ? 224 LYS H CB 1 ATOM 1870 C CG . LYS A 1 236 ? 9.962 -18.123 30.360 1.00 17.37 ? 224 LYS H CG 1 ATOM 1871 C CD . LYS A 1 236 ? 11.273 -18.274 31.129 1.00 20.35 ? 224 LYS H CD 1 ATOM 1872 C CE . LYS A 1 236 ? 11.735 -19.725 31.137 1.00 25.37 ? 224 LYS H CE 1 ATOM 1873 N NZ . LYS A 1 236 ? 13.076 -19.864 31.778 1.00 29.73 ? 224 LYS H NZ 1 ATOM 1874 N N . TYR A 1 237 ? 9.939 -13.699 31.020 1.00 14.87 ? 225 TYR H N 1 ATOM 1875 C CA . TYR A 1 237 ? 9.778 -12.280 30.759 1.00 13.22 ? 225 TYR H CA 1 ATOM 1876 C C . TYR A 1 237 ? 10.636 -11.869 29.570 1.00 14.51 ? 225 TYR H C 1 ATOM 1877 O O . TYR A 1 237 ? 11.641 -12.514 29.265 1.00 16.55 ? 225 TYR H O 1 ATOM 1878 C CB . TYR A 1 237 ? 10.141 -11.453 32.007 1.00 14.22 ? 225 TYR H CB 1 ATOM 1879 C CG . TYR A 1 237 ? 9.262 -11.821 33.159 1.00 12.84 ? 225 TYR H CG 1 ATOM 1880 C CD1 . TYR A 1 237 ? 8.001 -11.250 33.307 1.00 14.69 ? 225 TYR H CD1 1 ATOM 1881 C CD2 . TYR A 1 237 ? 9.650 -12.806 34.051 1.00 13.77 ? 225 TYR H CD2 1 ATOM 1882 C CE1 . TYR A 1 237 ? 7.167 -11.629 34.343 1.00 16.83 ? 225 TYR H CE1 1 ATOM 1883 C CE2 . TYR A 1 237 ? 8.828 -13.200 35.078 1.00 16.95 ? 225 TYR H CE2 1 ATOM 1884 C CZ . TYR A 1 237 ? 7.587 -12.604 35.223 1.00 18.83 ? 225 TYR H CZ 1 ATOM 1885 O OH . TYR A 1 237 ? 6.764 -12.995 36.257 1.00 25.17 ? 225 TYR H OH 1 ATOM 1886 N N . GLY A 1 238 ? 10.219 -10.814 28.885 1.00 12.85 ? 226 GLY H N 1 ATOM 1887 C CA . GLY A 1 238 ? 11.015 -10.261 27.807 1.00 13.29 ? 226 GLY H CA 1 ATOM 1888 C C . GLY A 1 238 ? 12.108 -9.387 28.386 1.00 11.94 ? 226 GLY H C 1 ATOM 1889 O O . GLY A 1 238 ? 11.883 -8.673 29.369 1.00 12.44 ? 226 GLY H O 1 ATOM 1890 N N . PHE A 1 239 ? 13.302 -9.465 27.807 1.00 11.25 ? 227 PHE H N 1 ATOM 1891 C CA . PHE A 1 239 ? 14.402 -8.633 28.278 1.00 13.20 ? 227 PHE H CA 1 ATOM 1892 C C . PHE A 1 239 ? 14.750 -7.580 27.257 1.00 11.64 ? 227 PHE H C 1 ATOM 1893 O O . PHE A 1 239 ? 14.707 -7.813 26.044 1.00 12.68 ? 227 PHE H O 1 ATOM 1894 C CB . PHE A 1 239 ? 15.620 -9.482 28.623 1.00 11.20 ? 227 PHE H CB 1 ATOM 1895 C CG . PHE A 1 239 ? 15.484 -10.193 29.926 1.00 10.48 ? 227 PHE H CG 1 ATOM 1896 C CD1 . PHE A 1 239 ? 14.723 -11.350 30.023 1.00 12.49 ? 227 PHE H CD1 1 ATOM 1897 C CD2 . PHE A 1 239 ? 16.101 -9.701 31.069 1.00 10.52 ? 227 PHE H CD2 1 ATOM 1898 C CE1 . PHE A 1 239 ? 14.577 -12.001 31.239 1.00 13.96 ? 227 PHE H CE1 1 ATOM 1899 C CE2 . PHE A 1 239 ? 15.975 -10.357 32.283 1.00 11.19 ? 227 PHE H CE2 1 ATOM 1900 C CZ . PHE A 1 239 ? 15.214 -11.506 32.369 1.00 15.98 ? 227 PHE H CZ 1 ATOM 1901 N N . TYR A 1 240 ? 15.085 -6.412 27.788 1.00 9.80 ? 228 TYR H N 1 ATOM 1902 C CA . TYR A 1 240 ? 15.242 -5.195 27.017 1.00 10.00 ? 228 TYR H CA 1 ATOM 1903 C C . TYR A 1 240 ? 16.556 -4.515 27.356 1.00 10.87 ? 228 TYR H C 1 ATOM 1904 O O . TYR A 1 240 ? 16.943 -4.423 28.516 1.00 10.16 ? 228 TYR H O 1 ATOM 1905 C CB . TYR A 1 240 ? 14.067 -4.237 27.283 1.00 9.95 ? 228 TYR H CB 1 ATOM 1906 C CG . TYR A 1 240 ? 12.735 -4.837 26.896 1.00 9.25 ? 228 TYR H CG 1 ATOM 1907 C CD1 . TYR A 1 240 ? 12.050 -5.693 27.765 1.00 12.60 ? 228 TYR H CD1 1 ATOM 1908 C CD2 . TYR A 1 240 ? 12.183 -4.601 25.639 1.00 8.38 ? 228 TYR H CD2 1 ATOM 1909 C CE1 . TYR A 1 240 ? 10.846 -6.275 27.392 1.00 11.63 ? 228 TYR H CE1 1 ATOM 1910 C CE2 . TYR A 1 240 ? 10.990 -5.191 25.263 1.00 11.66 ? 228 TYR H CE2 1 ATOM 1911 C CZ . TYR A 1 240 ? 10.325 -6.019 26.145 1.00 11.14 ? 228 TYR H CZ 1 ATOM 1912 O OH . TYR A 1 240 ? 9.136 -6.604 25.772 1.00 14.34 ? 228 TYR H OH 1 ATOM 1913 N N . THR A 1 241 ? 17.229 -4.005 26.333 1.00 10.26 ? 229 THR H N 1 ATOM 1914 C CA . THR A 1 241 ? 18.409 -3.185 26.551 1.00 8.72 ? 229 THR H CA 1 ATOM 1915 C C . THR A 1 241 ? 18.033 -1.896 27.252 1.00 10.71 ? 229 THR H C 1 ATOM 1916 O O . THR A 1 241 ? 17.074 -1.242 26.864 1.00 11.56 ? 229 THR H O 1 ATOM 1917 C CB . THR A 1 241 ? 19.091 -2.862 25.224 1.00 9.53 ? 229 THR H CB 1 ATOM 1918 O OG1 . THR A 1 241 ? 19.318 -4.089 24.516 1.00 11.01 ? 229 THR H OG1 1 ATOM 1919 C CG2 . THR A 1 241 ? 20.397 -2.152 25.470 1.00 11.63 ? 229 THR H CG2 1 ATOM 1920 N N . HIS A 1 242 ? 18.762 -1.564 28.312 1.00 10.15 ? 230 HIS H N 1 ATOM 1921 C CA . HIS A 1 242 ? 18.504 -0.378 29.122 1.00 9.66 ? 230 HIS H CA 1 ATOM 1922 C C . HIS A 1 242 ? 19.103 0.845 28.431 1.00 10.98 ? 230 HIS H C 1 ATOM 1923 O O . HIS A 1 242 ? 20.292 1.121 28.569 1.00 12.52 ? 230 HIS H O 1 ATOM 1924 C CB . HIS A 1 242 ? 19.132 -0.605 30.498 1.00 10.18 ? 230 HIS H CB 1 ATOM 1925 C CG . HIS A 1 242 ? 18.667 0.319 31.574 1.00 10.87 ? 230 HIS H CG 1 ATOM 1926 N ND1 . HIS A 1 242 ? 18.570 1.686 31.413 1.00 13.71 ? 230 HIS H ND1 1 ATOM 1927 C CD2 . HIS A 1 242 ? 18.345 0.067 32.865 1.00 14.39 ? 230 HIS H CD2 1 ATOM 1928 C CE1 . HIS A 1 242 ? 18.193 2.231 32.557 1.00 12.64 ? 230 HIS H CE1 1 ATOM 1929 N NE2 . HIS A 1 242 ? 18.052 1.272 33.455 1.00 14.47 ? 230 HIS H NE2 1 ATOM 1930 N N . VAL A 1 243 ? 18.285 1.573 27.685 1.00 8.82 ? 231 VAL H N 1 ATOM 1931 C CA . VAL A 1 243 ? 18.806 2.633 26.828 1.00 10.52 ? 231 VAL H CA 1 ATOM 1932 C C . VAL A 1 243 ? 19.511 3.732 27.621 1.00 12.70 ? 231 VAL H C 1 ATOM 1933 O O . VAL A 1 243 ? 20.606 4.172 27.244 1.00 12.97 ? 231 VAL H O 1 ATOM 1934 C CB . VAL A 1 243 ? 17.674 3.228 25.967 1.00 9.98 ? 231 VAL H CB 1 ATOM 1935 C CG1 . VAL A 1 243 ? 18.149 4.483 25.238 1.00 12.90 ? 231 VAL H CG1 1 ATOM 1936 C CG2 . VAL A 1 243 ? 17.216 2.191 24.964 1.00 11.41 ? 231 VAL H CG2 1 ATOM 1937 N N . PHE A 1 244 ? 18.920 4.168 28.728 1.00 12.47 ? 232 PHE H N 1 ATOM 1938 C CA . PHE A 1 244 ? 19.581 5.233 29.469 1.00 12.56 ? 232 PHE H CA 1 ATOM 1939 C C . PHE A 1 244 ? 20.989 4.832 29.953 1.00 13.42 ? 232 PHE H C 1 ATOM 1940 O O . PHE A 1 244 ? 21.908 5.648 29.919 1.00 15.57 ? 232 PHE H O 1 ATOM 1941 C CB . PHE A 1 244 ? 18.794 5.714 30.675 1.00 14.50 ? 232 PHE H CB 1 ATOM 1942 C CG . PHE A 1 244 ? 19.547 6.751 31.423 1.00 17.25 ? 232 PHE H CG 1 ATOM 1943 C CD1 . PHE A 1 244 ? 19.769 7.983 30.839 1.00 16.82 ? 232 PHE H CD1 1 ATOM 1944 C CD2 . PHE A 1 244 ? 20.158 6.463 32.631 1.00 19.56 ? 232 PHE H CD2 1 ATOM 1945 C CE1 . PHE A 1 244 ? 20.525 8.936 31.475 1.00 21.03 ? 232 PHE H CE1 1 ATOM 1946 C CE2 . PHE A 1 244 ? 20.919 7.415 33.266 1.00 20.19 ? 232 PHE H CE2 1 ATOM 1947 C CZ . PHE A 1 244 ? 21.103 8.649 32.686 1.00 24.13 ? 232 PHE H CZ 1 ATOM 1948 N N . ARG A 1 245 ? 21.152 3.593 30.404 1.00 11.86 ? 233 ARG H N 1 ATOM 1949 C CA . ARG A 1 245 ? 22.449 3.136 30.904 1.00 13.16 ? 233 ARG H CA 1 ATOM 1950 C C . ARG A 1 245 ? 23.539 3.210 29.847 1.00 15.10 ? 233 ARG H C 1 ATOM 1951 O O . ARG A 1 245 ? 24.715 3.312 30.184 1.00 16.30 ? 233 ARG H O 1 ATOM 1952 C CB . ARG A 1 245 ? 22.353 1.697 31.412 1.00 15.08 ? 233 ARG H CB 1 ATOM 1953 C CG . ARG A 1 245 ? 21.671 1.567 32.749 1.00 26.94 ? 233 ARG H CG 1 ATOM 1954 C CD . ARG A 1 245 ? 22.692 1.589 33.857 1.00 32.95 ? 233 ARG H CD 1 ATOM 1955 N NE . ARG A 1 245 ? 23.772 0.650 33.578 1.00 36.47 ? 233 ARG H NE 1 ATOM 1956 C CZ . ARG A 1 245 ? 24.872 0.533 34.313 1.00 40.06 ? 233 ARG H CZ 1 ATOM 1957 N NH1 . ARG A 1 245 ? 25.041 1.297 35.387 1.00 44.52 ? 233 ARG H NH1 1 ATOM 1958 N NH2 . ARG A 1 245 ? 25.804 -0.348 33.974 1.00 39.29 ? 233 ARG H NH2 1 ATOM 1959 N N . LEU A 1 246 ? 23.146 3.137 28.575 1.00 16.05 ? 234 LEU H N 1 ATOM 1960 C CA . LEU A 1 246 ? 24.113 3.172 27.489 1.00 13.27 ? 234 LEU H CA 1 ATOM 1961 C C . LEU A 1 246 ? 24.075 4.492 26.714 1.00 17.00 ? 234 LEU H C 1 ATOM 1962 O O . LEU A 1 246 ? 24.648 4.597 25.622 1.00 16.82 ? 234 LEU H O 1 ATOM 1963 C CB . LEU A 1 246 ? 23.865 1.983 26.547 1.00 13.49 ? 234 LEU H CB 1 ATOM 1964 C CG . LEU A 1 246 ? 23.980 0.650 27.295 1.00 12.97 ? 234 LEU H CG 1 ATOM 1965 C CD1 . LEU A 1 246 ? 23.373 -0.485 26.495 1.00 18.62 ? 234 LEU H CD1 1 ATOM 1966 C CD2 . LEU A 1 246 ? 25.440 0.343 27.631 1.00 19.49 ? 234 LEU H CD2 1 ATOM 1967 N N . LYS A 1 247 ? 23.408 5.504 27.264 1.00 16.10 ? 235 LYS H N 1 ATOM 1968 C CA . LYS A 1 247 ? 23.228 6.746 26.519 1.00 16.98 ? 235 LYS H CA 1 ATOM 1969 C C . LYS A 1 247 ? 24.548 7.490 26.335 1.00 20.10 ? 235 LYS H C 1 ATOM 1970 O O . LYS A 1 247 ? 24.721 8.191 25.337 1.00 21.68 ? 235 LYS H O 1 ATOM 1971 C CB . LYS A 1 247 ? 22.203 7.654 27.199 1.00 21.01 ? 235 LYS H CB 1 ATOM 1972 C CG . LYS A 1 247 ? 21.776 8.849 26.333 1.00 21.68 ? 235 LYS H CG 1 ATOM 1973 C CD . LYS A 1 247 ? 20.822 9.760 27.070 1.00 31.21 ? 235 LYS H CD 1 ATOM 1974 C CE . LYS A 1 247 ? 20.432 10.955 26.217 1.00 32.15 ? 235 LYS H CE 1 ATOM 1975 N NZ . LYS A 1 247 ? 19.449 11.809 26.923 1.00 39.97 ? 235 LYS H NZ 1 ATOM 1976 N N . LYS A 1 248 ? 25.489 7.327 27.261 1.00 21.28 ? 236 LYS H N 1 ATOM 1977 C CA . LYS A 1 248 ? 26.777 8.006 27.116 1.00 24.14 ? 236 LYS H CA 1 ATOM 1978 C C . LYS A 1 248 ? 27.489 7.523 25.851 1.00 22.15 ? 236 LYS H C 1 ATOM 1979 O O . LYS A 1 248 ? 28.128 8.313 25.150 1.00 23.21 ? 236 LYS H O 1 ATOM 1980 C CB . LYS A 1 248 ? 27.667 7.789 28.347 1.00 25.80 ? 236 LYS H CB 1 ATOM 1981 N N . TRP A 1 249 ? 27.371 6.231 25.557 1.00 18.84 ? 237 TRP H N 1 ATOM 1982 C CA . TRP A 1 249 ? 27.940 5.679 24.334 1.00 19.51 ? 237 TRP H CA 1 ATOM 1983 C C . TRP A 1 249 ? 27.225 6.236 23.106 1.00 18.88 ? 237 TRP H C 1 ATOM 1984 O O . TRP A 1 249 ? 27.863 6.634 22.125 1.00 16.57 ? 237 TRP H O 1 ATOM 1985 C CB . TRP A 1 249 ? 27.859 4.146 24.326 1.00 17.93 ? 237 TRP H CB 1 ATOM 1986 C CG . TRP A 1 249 ? 28.250 3.576 22.993 1.00 16.56 ? 237 TRP H CG 1 ATOM 1987 C CD1 . TRP A 1 249 ? 29.514 3.420 22.514 1.00 17.97 ? 237 TRP H CD1 1 ATOM 1988 C CD2 . TRP A 1 249 ? 27.369 3.118 21.956 1.00 17.16 ? 237 TRP H CD2 1 ATOM 1989 N NE1 . TRP A 1 249 ? 29.482 2.891 21.247 1.00 20.53 ? 237 TRP H NE1 1 ATOM 1990 C CE2 . TRP A 1 249 ? 28.179 2.693 20.880 1.00 19.13 ? 237 TRP H CE2 1 ATOM 1991 C CE3 . TRP A 1 249 ? 25.978 3.028 21.833 1.00 15.82 ? 237 TRP H CE3 1 ATOM 1992 C CZ2 . TRP A 1 249 ? 27.646 2.184 19.693 1.00 16.60 ? 237 TRP H CZ2 1 ATOM 1993 C CZ3 . TRP A 1 249 ? 25.448 2.509 20.650 1.00 14.79 ? 237 TRP H CZ3 1 ATOM 1994 C CH2 . TRP A 1 249 ? 26.283 2.097 19.601 1.00 17.95 ? 237 TRP H CH2 1 ATOM 1995 N N . ILE A 1 250 ? 25.898 6.261 23.171 1.00 16.57 ? 238 ILE H N 1 ATOM 1996 C CA . ILE A 1 250 ? 25.074 6.799 22.094 1.00 14.52 ? 238 ILE H CA 1 ATOM 1997 C C . ILE A 1 250 ? 25.507 8.216 21.759 1.00 18.32 ? 238 ILE H C 1 ATOM 1998 O O . ILE A 1 250 ? 25.769 8.543 20.600 1.00 19.36 ? 238 ILE H O 1 ATOM 1999 C CB . ILE A 1 250 ? 23.563 6.813 22.463 1.00 14.23 ? 238 ILE H CB 1 ATOM 2000 C CG1 . ILE A 1 250 ? 23.027 5.377 22.615 1.00 15.62 ? 238 ILE H CG1 1 ATOM 2001 C CG2 . ILE A 1 250 ? 22.771 7.559 21.409 1.00 21.25 ? 238 ILE H CG2 1 ATOM 2002 C CD1 . ILE A 1 250 ? 21.560 5.305 23.051 1.00 18.18 ? 238 ILE H CD1 1 ATOM 2003 N N . GLN A 1 251 ? 25.593 9.053 22.786 1.00 18.70 ? 239 GLN H N 1 ATOM 2004 C CA . GLN A 1 251 ? 25.973 10.443 22.597 1.00 20.84 ? 239 GLN H CA 1 ATOM 2005 C C . GLN A 1 251 ? 27.391 10.569 22.047 1.00 22.11 ? 239 GLN H C 1 ATOM 2006 O O . GLN A 1 251 ? 27.669 11.443 21.226 1.00 26.73 ? 239 GLN H O 1 ATOM 2007 C CB . GLN A 1 251 ? 25.853 11.223 23.908 1.00 27.33 ? 239 GLN H CB 1 ATOM 2008 C CG . GLN A 1 251 ? 25.787 12.732 23.705 1.00 43.75 ? 239 GLN H CG 1 ATOM 2009 C CD . GLN A 1 251 ? 24.557 13.154 22.916 1.00 51.25 ? 239 GLN H CD 1 ATOM 2010 O OE1 . GLN A 1 251 ? 23.429 12.789 23.256 1.00 54.71 ? 239 GLN H OE1 1 ATOM 2011 N NE2 . GLN A 1 251 ? 24.771 13.916 21.849 1.00 53.48 ? 239 GLN H NE2 1 ATOM 2012 N N . LYS A 1 252 ? 28.282 9.697 22.503 1.00 22.29 ? 240 LYS H N 1 ATOM 2013 C CA . LYS A 1 252 ? 29.666 9.699 22.036 1.00 21.77 ? 240 LYS H CA 1 ATOM 2014 C C . LYS A 1 252 ? 29.760 9.405 20.533 1.00 21.19 ? 240 LYS H C 1 ATOM 2015 O O . LYS A 1 252 ? 30.497 10.078 19.805 1.00 26.55 ? 240 LYS H O 1 ATOM 2016 C CB . LYS A 1 252 ? 30.495 8.682 22.826 1.00 22.56 ? 240 LYS H CB 1 ATOM 2017 C CG . LYS A 1 252 ? 31.953 8.610 22.374 1.00 32.24 ? 240 LYS H CG 1 ATOM 2018 C CD . LYS A 1 252 ? 32.727 7.533 23.124 1.00 41.63 ? 240 LYS H CD 1 ATOM 2019 C CE . LYS A 1 252 ? 34.145 7.405 22.587 1.00 50.88 ? 240 LYS H CE 1 ATOM 2020 N NZ . LYS A 1 252 ? 34.925 6.361 23.312 1.00 55.30 ? 240 LYS H NZ 1 ATOM 2021 N N . VAL A 1 253 ? 29.011 8.408 20.072 1.00 19.36 ? 241 VAL H N 1 ATOM 2022 C CA . VAL A 1 253 ? 29.007 8.070 18.652 1.00 19.95 ? 241 VAL H CA 1 ATOM 2023 C C . VAL A 1 253 ? 28.423 9.210 17.810 1.00 20.90 ? 241 VAL H C 1 ATOM 2024 O O . VAL A 1 253 ? 29.005 9.610 16.800 1.00 22.63 ? 241 VAL H O 1 ATOM 2025 C CB . VAL A 1 253 ? 28.222 6.774 18.389 1.00 20.27 ? 241 VAL H CB 1 ATOM 2026 C CG1 . VAL A 1 253 ? 28.073 6.532 16.889 1.00 19.37 ? 241 VAL H CG1 1 ATOM 2027 C CG2 . VAL A 1 253 ? 28.930 5.605 19.051 1.00 22.33 ? 241 VAL H CG2 1 ATOM 2028 N N . ILE A 1 254 ? 27.280 9.744 18.228 1.00 20.46 ? 242 ILE H N 1 ATOM 2029 C CA . ILE A 1 254 ? 26.654 10.824 17.474 1.00 25.65 ? 242 ILE H CA 1 ATOM 2030 C C . ILE A 1 254 ? 27.519 12.088 17.483 1.00 24.70 ? 242 ILE H C 1 ATOM 2031 O O . ILE A 1 254 ? 27.635 12.767 16.460 1.00 26.62 ? 242 ILE H O 1 ATOM 2032 C CB . ILE A 1 254 ? 25.242 11.121 18.015 1.00 24.83 ? 242 ILE H CB 1 ATOM 2033 C CG1 . ILE A 1 254 ? 24.323 9.937 17.697 1.00 28.65 ? 242 ILE H CG1 1 ATOM 2034 C CG2 . ILE A 1 254 ? 24.678 12.390 17.403 1.00 32.61 ? 242 ILE H CG2 1 ATOM 2035 C CD1 . ILE A 1 254 ? 22.942 10.041 18.306 1.00 34.76 ? 242 ILE H CD1 1 ATOM 2036 N N . ASP A 1 255 ? 28.156 12.389 18.614 1.00 24.70 ? 243 ASP H N 1 ATOM 2037 C CA . ASP A 1 255 ? 29.006 13.581 18.698 1.00 27.47 ? 243 ASP H CA 1 ATOM 2038 C C . ASP A 1 255 ? 30.225 13.469 17.790 1.00 32.94 ? 243 ASP H C 1 ATOM 2039 O O . ASP A 1 255 ? 30.667 14.459 17.211 1.00 37.48 ? 243 ASP H O 1 ATOM 2040 C CB . ASP A 1 255 ? 29.467 13.834 20.134 1.00 33.86 ? 243 ASP H CB 1 ATOM 2041 C CG . ASP A 1 255 ? 28.358 14.362 21.024 1.00 41.05 ? 243 ASP H CG 1 ATOM 2042 O OD1 . ASP A 1 255 ? 27.282 14.724 20.501 1.00 39.00 ? 243 ASP H OD1 1 ATOM 2043 O OD2 . ASP A 1 255 ? 28.567 14.421 22.253 1.00 49.08 ? 243 ASP H OD2 1 ATOM 2044 N N . GLN A 1 256 ? 30.764 12.260 17.671 1.00 31.25 ? 244 GLN H N 1 ATOM 2045 C CA . GLN A 1 256 ? 31.982 12.042 16.894 1.00 31.79 ? 244 GLN H CA 1 ATOM 2046 C C . GLN A 1 256 ? 31.717 11.890 15.397 1.00 31.77 ? 244 GLN H C 1 ATOM 2047 O O . GLN A 1 256 ? 32.494 12.369 14.570 1.00 35.56 ? 244 GLN H O 1 ATOM 2048 C CB . GLN A 1 256 ? 32.727 10.808 17.406 1.00 33.60 ? 244 GLN H CB 1 ATOM 2049 C CG . GLN A 1 256 ? 34.012 10.512 16.641 1.00 40.47 ? 244 GLN H CG 1 ATOM 2050 C CD . GLN A 1 256 ? 34.769 9.317 17.193 1.00 44.97 ? 244 GLN H CD 1 ATOM 2051 O OE1 . GLN A 1 256 ? 34.332 8.677 18.149 1.00 50.26 ? 244 GLN H OE1 1 ATOM 2052 N NE2 . GLN A 1 256 ? 35.913 9.012 16.589 1.00 52.56 ? 244 GLN H NE2 1 ATOM 2053 N N . PHE A 1 257 ? 30.615 11.235 15.047 1.00 32.04 ? 245 PHE H N 1 ATOM 2054 C CA . PHE A 1 257 ? 30.387 10.837 13.661 1.00 31.47 ? 245 PHE H CA 1 ATOM 2055 C C . PHE A 1 257 ? 29.221 11.560 12.990 1.00 36.84 ? 245 PHE H C 1 ATOM 2056 O O . PHE A 1 257 ? 29.067 11.497 11.771 1.00 41.24 ? 245 PHE H O 1 ATOM 2057 C CB . PHE A 1 257 ? 30.161 9.327 13.590 1.00 29.51 ? 245 PHE H CB 1 ATOM 2058 C CG . PHE A 1 257 ? 31.333 8.514 14.070 1.00 35.15 ? 245 PHE H CG 1 ATOM 2059 C CD1 . PHE A 1 257 ? 32.485 8.411 13.302 1.00 41.23 ? 245 PHE H CD1 1 ATOM 2060 C CD2 . PHE A 1 257 ? 31.285 7.859 15.289 1.00 33.97 ? 245 PHE H CD2 1 ATOM 2061 C CE1 . PHE A 1 257 ? 33.566 7.660 13.743 1.00 38.92 ? 245 PHE H CE1 1 ATOM 2062 C CE2 . PHE A 1 257 ? 32.361 7.111 15.735 1.00 36.09 ? 245 PHE H CE2 1 ATOM 2063 C CZ . PHE A 1 257 ? 33.504 7.013 14.960 1.00 35.89 ? 245 PHE H CZ 1 ATOM 2064 N N . GLY A 1 258 ? 28.409 12.249 13.782 1.00 36.92 ? 246 GLY H N 1 ATOM 2065 C CA . GLY A 1 258 ? 27.239 12.931 13.260 1.00 42.27 ? 246 GLY H CA 1 ATOM 2066 C C . GLY A 1 258 ? 27.513 14.382 12.924 1.00 51.71 ? 246 GLY H C 1 ATOM 2067 O O . GLY A 1 258 ? 27.175 14.847 11.835 1.00 63.50 ? 246 GLY H O 1 ATOM 2068 N N . ASP B 2 2 ? 7.149 -13.311 0.303 1.00 57.87 ? 555 ASP I N 1 ATOM 2069 C CA . ASP B 2 2 ? 5.935 -12.774 0.911 1.00 54.12 ? 555 ASP I CA 1 ATOM 2070 C C . ASP B 2 2 ? 5.915 -11.247 0.864 1.00 44.87 ? 555 ASP I C 1 ATOM 2071 O O . ASP B 2 2 ? 4.874 -10.624 1.063 1.00 42.61 ? 555 ASP I O 1 ATOM 2072 C CB . ASP B 2 2 ? 5.803 -13.257 2.357 1.00 53.17 ? 555 ASP I CB 1 ATOM 2073 N N . PHE B 2 3 ? 7.067 -10.647 0.591 1.00 36.44 ? 556 PHE I N 1 ATOM 2074 C CA . PHE B 2 3 ? 7.164 -9.193 0.551 1.00 34.88 ? 556 PHE I CA 1 ATOM 2075 C C . PHE B 2 3 ? 6.987 -8.631 -0.854 1.00 36.16 ? 556 PHE I C 1 ATOM 2076 O O . PHE B 2 3 ? 7.523 -9.165 -1.825 1.00 36.35 ? 556 PHE I O 1 ATOM 2077 C CB . PHE B 2 3 ? 8.506 -8.740 1.127 1.00 29.73 ? 556 PHE I CB 1 ATOM 2078 C CG . PHE B 2 3 ? 8.582 -8.852 2.616 1.00 29.50 ? 556 PHE I CG 1 ATOM 2079 C CD1 . PHE B 2 3 ? 8.900 -10.056 3.219 1.00 34.81 ? 556 PHE I CD1 1 ATOM 2080 C CD2 . PHE B 2 3 ? 8.322 -7.751 3.418 1.00 24.36 ? 556 PHE I CD2 1 ATOM 2081 C CE1 . PHE B 2 3 ? 8.959 -10.161 4.596 1.00 35.73 ? 556 PHE I CE1 1 ATOM 2082 C CE2 . PHE B 2 3 ? 8.380 -7.854 4.793 1.00 30.21 ? 556 PHE I CE2 1 ATOM 2083 C CZ . PHE B 2 3 ? 8.697 -9.058 5.381 1.00 31.57 ? 556 PHE I CZ 1 ATOM 2084 N N . GLU B 2 4 ? 6.221 -7.551 -0.951 1.00 29.56 ? 557 GLU I N 1 ATOM 2085 C CA . GLU B 2 4 ? 6.064 -6.838 -2.207 1.00 31.00 ? 557 GLU I CA 1 ATOM 2086 C C . GLU B 2 4 ? 7.400 -6.237 -2.631 1.00 32.56 ? 557 GLU I C 1 ATOM 2087 O O . GLU B 2 4 ? 8.149 -5.727 -1.794 1.00 30.00 ? 557 GLU I O 1 ATOM 2088 C CB . GLU B 2 4 ? 5.000 -5.748 -2.083 1.00 32.63 ? 557 GLU I CB 1 ATOM 2089 C CG . GLU B 2 4 ? 4.806 -4.929 -3.346 1.00 35.05 ? 557 GLU I CG 1 ATOM 2090 C CD . GLU B 2 4 ? 3.589 -4.031 -3.280 1.00 32.09 ? 557 GLU I CD 1 ATOM 2091 O OE1 . GLU B 2 4 ? 3.036 -3.855 -2.179 1.00 30.63 ? 557 GLU I OE1 1 ATOM 2092 O OE2 . GLU B 2 4 ? 3.175 -3.507 -4.338 1.00 33.61 ? 557 GLU I OE2 1 ATOM 2093 N N . GLU B 2 5 ? 7.696 -6.322 -3.925 1.00 34.57 ? 558 GLU I N 1 ATOM 2094 C CA . GLU B 2 5 ? 8.928 -5.762 -4.470 1.00 33.75 ? 558 GLU I CA 1 ATOM 2095 C C . GLU B 2 5 ? 8.977 -4.260 -4.222 1.00 36.54 ? 558 GLU I C 1 ATOM 2096 O O . GLU B 2 5 ? 7.965 -3.568 -4.339 1.00 39.60 ? 558 GLU I O 1 ATOM 2097 C CB . GLU B 2 5 ? 9.045 -6.061 -5.968 1.00 43.64 ? 558 GLU I CB 1 ATOM 2098 N N . ILE B 2 6 ? 10.152 -3.761 -3.854 1.00 36.85 ? 559 ILE I N 1 ATOM 2099 C CA . ILE B 2 6 ? 10.326 -2.332 -3.648 1.00 36.20 ? 559 ILE I CA 1 ATOM 2100 C C . ILE B 2 6 ? 10.959 -1.723 -4.899 1.00 41.85 ? 559 ILE I C 1 ATOM 2101 O O . ILE B 2 6 ? 11.594 -2.439 -5.681 1.00 39.25 ? 559 ILE I O 1 ATOM 2102 C CB . ILE B 2 6 ? 11.182 -2.041 -2.403 1.00 33.87 ? 559 ILE I CB 1 ATOM 2103 C CG1 . ILE B 2 6 ? 12.603 -2.560 -2.594 1.00 34.15 ? 559 ILE I CG1 1 ATOM 2104 C CG2 . ILE B 2 6 ? 10.547 -2.662 -1.160 1.00 32.83 ? 559 ILE I CG2 1 ATOM 2105 C CD1 . ILE B 2 6 ? 13.530 -2.171 -1.474 1.00 33.54 ? 559 ILE I CD1 1 ATOM 2106 N N . PRO B 2 7 ? 10.762 -0.410 -5.116 1.00 33.82 ? 560 PRO I N 1 ATOM 2107 C CA . PRO B 2 7 ? 11.309 0.228 -6.319 1.00 36.64 ? 560 PRO I CA 1 ATOM 2108 C C . PRO B 2 7 ? 12.804 -0.031 -6.497 1.00 38.38 ? 560 PRO I C 1 ATOM 2109 O O . PRO B 2 7 ? 13.555 -0.038 -5.519 1.00 34.94 ? 560 PRO I O 1 ATOM 2110 C CB . PRO B 2 7 ? 11.032 1.713 -6.080 1.00 35.22 ? 560 PRO I CB 1 ATOM 2111 C CG . PRO B 2 7 ? 9.807 1.716 -5.239 1.00 36.97 ? 560 PRO I CG 1 ATOM 2112 C CD . PRO B 2 7 ? 9.945 0.529 -4.324 1.00 32.53 ? 560 PRO I CD 1 ATOM 2113 N N . GLU B 2 8 ? 13.215 -0.248 -7.744 1.00 40.95 ? 561 GLU I N 1 ATOM 2114 C CA . GLU B 2 8 ? 14.580 -0.653 -8.057 1.00 40.05 ? 561 GLU I CA 1 ATOM 2115 C C . GLU B 2 8 ? 15.616 0.359 -7.585 1.00 39.44 ? 561 GLU I C 1 ATOM 2116 O O . GLU B 2 8 ? 16.755 -0.005 -7.297 1.00 42.73 ? 561 GLU I O 1 ATOM 2117 C CB . GLU B 2 8 ? 14.732 -0.882 -9.569 1.00 41.64 ? 561 GLU I CB 1 ATOM 2118 N N . GLU B 2 9 ? 15.219 1.624 -7.506 1.00 38.39 ? 562 GLU I N 1 ATOM 2119 C CA . GLU B 2 9 ? 16.148 2.685 -7.143 1.00 40.60 ? 562 GLU I CA 1 ATOM 2120 C C . GLU B 2 9 ? 16.780 2.445 -5.776 1.00 40.04 ? 562 GLU I C 1 ATOM 2121 O O . GLU B 2 9 ? 17.911 2.861 -5.535 1.00 41.93 ? 562 GLU I O 1 ATOM 2122 C CB . GLU B 2 9 ? 15.449 4.043 -7.167 1.00 41.80 ? 562 GLU I CB 1 ATOM 2123 C CG . GLU B 2 9 ? 14.385 4.225 -6.103 1.00 45.22 ? 562 GLU I CG 1 ATOM 2124 C CD . GLU B 2 9 ? 13.449 5.366 -6.422 1.00 53.42 ? 562 GLU I CD 1 ATOM 2125 O OE1 . GLU B 2 9 ? 12.635 5.215 -7.358 1.00 64.03 ? 562 GLU I OE1 1 ATOM 2126 O OE2 . GLU B 2 9 ? 13.531 6.415 -5.749 1.00 50.63 ? 562 GLU I OE2 1 HETATM 2127 N N . TYS B 2 10 ? 16.063 1.758 -4.889 1.00 34.81 ? 563 TYS I N 1 HETATM 2128 C CA . TYS B 2 10 ? 16.594 1.481 -3.561 1.00 33.18 ? 563 TYS I CA 1 HETATM 2129 C CB . TYS B 2 10 ? 15.455 1.320 -2.549 1.00 31.36 ? 563 TYS I CB 1 HETATM 2130 C CG . TYS B 2 10 ? 14.520 2.447 -2.498 1.00 31.74 ? 563 TYS I CG 1 HETATM 2131 C CD1 . TYS B 2 10 ? 14.936 3.663 -2.047 1.00 30.60 ? 563 TYS I CD1 1 HETATM 2132 C CD2 . TYS B 2 10 ? 13.178 2.254 -2.943 1.00 33.98 ? 563 TYS I CD2 1 HETATM 2133 C CE1 . TYS B 2 10 ? 14.014 4.755 -2.016 1.00 30.38 ? 563 TYS I CE1 1 HETATM 2134 C CE2 . TYS B 2 10 ? 12.279 3.315 -2.917 1.00 32.19 ? 563 TYS I CE2 1 HETATM 2135 C CZ . TYS B 2 10 ? 12.689 4.556 -2.459 1.00 30.57 ? 563 TYS I CZ 1 HETATM 2136 O OH . TYS B 2 10 ? 11.765 5.626 -2.445 1.00 30.50 ? 563 TYS I OH 1 HETATM 2137 S S . TYS B 2 10 ? 10.992 5.914 -1.217 1.00 33.43 ? 563 TYS I S 1 HETATM 2138 O O1 . TYS B 2 10 ? 10.040 6.901 -1.538 1.00 32.33 ? 563 TYS I O1 1 HETATM 2139 O O2 . TYS B 2 10 ? 10.306 4.720 -0.717 1.00 32.52 ? 563 TYS I O2 1 HETATM 2140 O O3 . TYS B 2 10 ? 11.952 6.447 -0.157 1.00 29.95 ? 563 TYS I O3 1 HETATM 2141 C C . TYS B 2 10 ? 17.466 0.263 -3.487 1.00 37.87 ? 563 TYS I C 1 HETATM 2142 O O . TYS B 2 10 ? 17.953 -0.089 -2.393 1.00 32.31 ? 563 TYS I O 1 ATOM 2143 N N . LEU B 2 11 ? 17.684 -0.400 -4.615 1.00 39.08 ? 564 LEU I N 1 ATOM 2144 C CA . LEU B 2 11 ? 18.473 -1.626 -4.625 1.00 43.36 ? 564 LEU I CA 1 ATOM 2145 C C . LEU B 2 11 ? 19.743 -1.502 -5.466 1.00 50.96 ? 564 LEU I C 1 ATOM 2146 O O . LEU B 2 11 ? 20.821 -1.906 -5.030 1.00 54.67 ? 564 LEU I O 1 ATOM 2147 C CB . LEU B 2 11 ? 17.629 -2.793 -5.146 1.00 42.43 ? 564 LEU I CB 1 ATOM 2148 C CG . LEU B 2 11 ? 16.423 -3.241 -4.318 1.00 45.85 ? 564 LEU I CG 1 ATOM 2149 C CD1 . LEU B 2 11 ? 15.607 -4.274 -5.084 1.00 49.96 ? 564 LEU I CD1 1 ATOM 2150 C CD2 . LEU B 2 11 ? 16.874 -3.801 -2.979 1.00 44.48 ? 564 LEU I CD2 1 ATOM 2151 N N . GLN B 2 12 ? 20.002 -0.310 -5.996 1.00 51.59 ? 565 GLN I N 1 ATOM 2152 C CA . GLN B 2 12 ? 21.094 -0.121 -6.952 1.00 51.94 ? 565 GLN I CA 1 ATOM 2153 C C . GLN B 2 12 ? 22.414 0.242 -6.273 1.00 53.07 ? 565 GLN I C 1 ATOM 2154 O O . GLN B 2 12 ? 22.436 0.969 -5.282 1.00 54.95 ? 565 GLN I O 1 ATOM 2155 C CB . GLN B 2 12 ? 20.719 0.957 -7.973 1.00 51.73 ? 565 GLN I CB 1 ATOM 2156 N N . GLU C 3 1 C 16.090 15.894 19.193 1.00 54.23 ? 1 GLU L N 1 ATOM 2157 C CA . GLU C 3 1 C 15.339 16.980 18.571 1.00 51.60 ? 1 GLU L CA 1 ATOM 2158 C C . GLU C 3 1 C 14.357 17.592 19.561 1.00 47.09 ? 1 GLU L C 1 ATOM 2159 O O . GLU C 3 1 C 13.795 16.895 20.407 1.00 37.19 ? 1 GLU L O 1 ATOM 2160 C CB . GLU C 3 1 C 14.592 16.483 17.329 1.00 46.62 ? 1 GLU L CB 1 ATOM 2161 N N . ALA C 3 2 B 14.147 18.899 19.445 1.00 43.93 ? 1 ALA L N 1 ATOM 2162 C CA . ALA C 3 2 B 13.247 19.619 20.337 1.00 39.17 ? 1 ALA L CA 1 ATOM 2163 C C . ALA C 3 2 B 11.808 19.118 20.210 1.00 31.44 ? 1 ALA L C 1 ATOM 2164 O O . ALA C 3 2 B 11.009 19.252 21.134 1.00 29.14 ? 1 ALA L O 1 ATOM 2165 C CB . ALA C 3 2 B 13.314 21.117 20.056 1.00 42.39 ? 1 ALA L CB 1 ATOM 2166 N N . ASP C 3 3 A 11.484 18.531 19.065 1.00 23.04 ? 1 ASP L N 1 ATOM 2167 C CA . ASP C 3 3 A 10.131 18.061 18.826 1.00 20.80 ? 1 ASP L CA 1 ATOM 2168 C C . ASP C 3 3 A 9.978 16.542 18.994 1.00 17.82 ? 1 ASP L C 1 ATOM 2169 O O . ASP C 3 3 A 8.934 15.965 18.664 1.00 17.01 ? 1 ASP L O 1 ATOM 2170 C CB . ASP C 3 3 A 9.696 18.484 17.424 1.00 24.94 ? 1 ASP L CB 1 ATOM 2171 C CG . ASP C 3 3 A 8.209 18.528 17.282 1.00 34.22 ? 1 ASP L CG 1 ATOM 2172 O OD1 . ASP C 3 3 A 7.547 18.896 18.274 1.00 38.08 ? 1 ASP L OD1 1 ATOM 2173 O OD2 . ASP C 3 3 A 7.705 18.189 16.191 1.00 38.73 ? 1 ASP L OD2 1 ATOM 2174 N N . CYS C 3 4 ? 10.997 15.888 19.547 1.00 16.60 ? 1 CYS L N 1 ATOM 2175 C CA . CYS C 3 4 ? 10.973 14.432 19.660 1.00 14.86 ? 1 CYS L CA 1 ATOM 2176 C C . CYS C 3 4 ? 9.794 13.942 20.507 1.00 12.37 ? 1 CYS L C 1 ATOM 2177 O O . CYS C 3 4 ? 9.332 14.636 21.421 1.00 13.21 ? 1 CYS L O 1 ATOM 2178 C CB . CYS C 3 4 ? 12.299 13.913 20.256 1.00 16.57 ? 1 CYS L CB 1 ATOM 2179 S SG . CYS C 3 4 ? 12.569 14.334 22.018 1.00 16.76 ? 1 CYS L SG 1 ATOM 2180 N N . GLY C 3 5 ? 9.304 12.744 20.200 1.00 12.18 ? 2 GLY L N 1 ATOM 2181 C CA . GLY C 3 5 ? 8.337 12.074 21.060 1.00 12.67 ? 2 GLY L CA 1 ATOM 2182 C C . GLY C 3 5 ? 6.929 12.650 21.010 1.00 13.48 ? 2 GLY L C 1 ATOM 2183 O O . GLY C 3 5 ? 6.078 12.270 21.812 1.00 12.99 ? 2 GLY L O 1 ATOM 2184 N N . LEU C 3 6 ? 6.685 13.566 20.081 1.00 13.09 ? 3 LEU L N 1 ATOM 2185 C CA . LEU C 3 6 ? 5.356 14.142 19.899 1.00 12.64 ? 3 LEU L CA 1 ATOM 2186 C C . LEU C 3 6 ? 4.840 13.714 18.530 1.00 12.84 ? 3 LEU L C 1 ATOM 2187 O O . LEU C 3 6 ? 5.405 14.080 17.496 1.00 15.28 ? 3 LEU L O 1 ATOM 2188 C CB . LEU C 3 6 ? 5.389 15.667 20.016 1.00 13.40 ? 3 LEU L CB 1 ATOM 2189 C CG . LEU C 3 6 ? 5.886 16.165 21.365 1.00 14.51 ? 3 LEU L CG 1 ATOM 2190 C CD1 . LEU C 3 6 ? 6.041 17.677 21.328 1.00 18.54 ? 3 LEU L CD1 1 ATOM 2191 C CD2 . LEU C 3 6 ? 4.921 15.737 22.461 1.00 15.89 ? 3 LEU L CD2 1 ATOM 2192 N N . ARG C 3 7 ? 3.792 12.896 18.527 1.00 11.74 ? 4 ARG L N 1 ATOM 2193 C CA . ARG C 3 7 ? 3.311 12.294 17.281 1.00 11.14 ? 4 ARG L CA 1 ATOM 2194 C C . ARG C 3 7 ? 2.393 13.224 16.519 1.00 10.86 ? 4 ARG L C 1 ATOM 2195 O O . ARG C 3 7 ? 1.447 13.771 17.099 1.00 12.50 ? 4 ARG L O 1 ATOM 2196 C CB . ARG C 3 7 ? 2.581 10.991 17.574 1.00 10.37 ? 4 ARG L CB 1 ATOM 2197 C CG . ARG C 3 7 ? 3.446 9.965 18.304 1.00 10.19 ? 4 ARG L CG 1 ATOM 2198 C CD . ARG C 3 7 ? 2.608 8.778 18.764 1.00 11.86 ? 4 ARG L CD 1 ATOM 2199 N NE . ARG C 3 7 ? 1.675 9.169 19.824 1.00 12.16 ? 4 ARG L NE 1 ATOM 2200 C CZ . ARG C 3 7 ? 0.785 8.347 20.364 1.00 11.74 ? 4 ARG L CZ 1 ATOM 2201 N NH1 . ARG C 3 7 ? 0.710 7.081 19.958 1.00 11.76 ? 4 ARG L NH1 1 ATOM 2202 N NH2 . ARG C 3 7 ? -0.017 8.778 21.333 1.00 10.57 ? 4 ARG L NH2 1 ATOM 2203 N N . PRO C 3 8 ? 2.650 13.396 15.216 1.00 12.05 ? 5 PRO L N 1 ATOM 2204 C CA . PRO C 3 8 ? 1.791 14.271 14.401 1.00 13.01 ? 5 PRO L CA 1 ATOM 2205 C C . PRO C 3 8 ? 0.308 13.924 14.480 1.00 14.64 ? 5 PRO L C 1 ATOM 2206 O O . PRO C 3 8 ? -0.514 14.840 14.498 1.00 16.96 ? 5 PRO L O 1 ATOM 2207 C CB . PRO C 3 8 ? 2.320 14.046 12.978 1.00 16.27 ? 5 PRO L CB 1 ATOM 2208 C CG . PRO C 3 8 ? 3.770 13.705 13.196 1.00 17.00 ? 5 PRO L CG 1 ATOM 2209 C CD . PRO C 3 8 ? 3.808 12.892 14.454 1.00 13.79 ? 5 PRO L CD 1 ATOM 2210 N N . LEU C 3 9 ? -0.033 12.635 14.528 1.00 13.87 ? 6 LEU L N 1 ATOM 2211 C CA . LEU C 3 9 ? -1.443 12.256 14.457 1.00 14.14 ? 6 LEU L CA 1 ATOM 2212 C C . LEU C 3 9 ? -2.073 12.089 15.838 1.00 13.63 ? 6 LEU L C 1 ATOM 2213 O O . LEU C 3 9 ? -3.266 11.782 15.943 1.00 13.23 ? 6 LEU L O 1 ATOM 2214 C CB . LEU C 3 9 ? -1.619 10.974 13.640 1.00 13.64 ? 6 LEU L CB 1 ATOM 2215 C CG . LEU C 3 9 ? -1.301 11.136 12.156 1.00 13.00 ? 6 LEU L CG 1 ATOM 2216 C CD1 . LEU C 3 9 ? -1.495 9.814 11.413 1.00 15.89 ? 6 LEU L CD1 1 ATOM 2217 C CD2 . LEU C 3 9 ? -2.165 12.232 11.530 1.00 18.51 ? 6 LEU L CD2 1 ATOM 2218 N N . PHE C 3 10 ? -1.292 12.324 16.891 1.00 12.00 ? 7 PHE L N 1 ATOM 2219 C CA . PHE C 3 10 ? -1.831 12.222 18.247 1.00 10.98 ? 7 PHE L CA 1 ATOM 2220 C C . PHE C 3 10 ? -1.486 13.455 19.087 1.00 12.14 ? 7 PHE L C 1 ATOM 2221 O O . PHE C 3 10 ? -2.269 14.384 19.109 1.00 14.52 ? 7 PHE L O 1 ATOM 2222 C CB . PHE C 3 10 ? -1.371 10.898 18.888 1.00 13.10 ? 7 PHE L CB 1 ATOM 2223 C CG . PHE C 3 10 ? -1.989 9.701 18.214 1.00 11.48 ? 7 PHE L CG 1 ATOM 2224 C CD1 . PHE C 3 10 ? -3.303 9.347 18.492 1.00 14.39 ? 7 PHE L CD1 1 ATOM 2225 C CD2 . PHE C 3 10 ? -1.301 9.002 17.226 1.00 12.16 ? 7 PHE L CD2 1 ATOM 2226 C CE1 . PHE C 3 10 ? -3.915 8.288 17.840 1.00 13.94 ? 7 PHE L CE1 1 ATOM 2227 C CE2 . PHE C 3 10 ? -1.914 7.938 16.555 1.00 13.78 ? 7 PHE L CE2 1 ATOM 2228 C CZ . PHE C 3 10 ? -3.210 7.576 16.874 1.00 13.99 ? 7 PHE L CZ 1 ATOM 2229 N N . GLU C 3 11 ? -0.326 13.500 19.732 1.00 11.47 ? 8 GLU L N 1 ATOM 2230 C CA . GLU C 3 11 ? -0.021 14.648 20.598 1.00 11.25 ? 8 GLU L CA 1 ATOM 2231 C C . GLU C 3 11 ? -0.132 15.987 19.879 1.00 13.76 ? 8 GLU L C 1 ATOM 2232 O O . GLU C 3 11 ? -0.622 16.968 20.446 1.00 14.21 ? 8 GLU L O 1 ATOM 2233 C CB . GLU C 3 11 ? 1.384 14.520 21.199 1.00 12.42 ? 8 GLU L CB 1 ATOM 2234 C CG . GLU C 3 11 ? 1.510 13.489 22.294 1.00 11.52 ? 8 GLU L CG 1 ATOM 2235 C CD . GLU C 3 11 ? 1.547 12.072 21.759 1.00 10.22 ? 8 GLU L CD 1 ATOM 2236 O OE1 . GLU C 3 11 ? 1.891 11.875 20.577 1.00 11.57 ? 8 GLU L OE1 1 ATOM 2237 O OE2 . GLU C 3 11 ? 1.244 11.173 22.555 1.00 10.72 ? 8 GLU L OE2 1 ATOM 2238 N N . LYS C 3 12 ? 0.323 16.041 18.630 1.00 12.30 ? 9 LYS L N 1 ATOM 2239 C CA . LYS C 3 12 ? 0.328 17.304 17.905 1.00 13.42 ? 9 LYS L CA 1 ATOM 2240 C C . LYS C 3 12 ? -1.062 17.838 17.632 1.00 15.91 ? 9 LYS L C 1 ATOM 2241 O O . LYS C 3 12 ? -1.227 19.033 17.393 1.00 18.02 ? 9 LYS L O 1 ATOM 2242 C CB . LYS C 3 12 ? 1.082 17.157 16.581 1.00 14.79 ? 9 LYS L CB 1 ATOM 2243 C CG . LYS C 3 12 ? 2.583 17.037 16.751 1.00 24.08 ? 9 LYS L CG 1 ATOM 2244 C CD . LYS C 3 12 ? 3.220 18.412 16.824 1.00 39.54 ? 9 LYS L CD 1 ATOM 2245 C CE . LYS C 3 12 ? 4.487 18.397 17.649 1.00 41.22 ? 9 LYS L CE 1 ATOM 2246 N NZ . LYS C 3 12 ? 5.042 19.773 17.783 1.00 47.39 ? 9 LYS L NZ 1 ATOM 2247 N N . LYS C 3 13 ? -2.063 16.962 17.641 1.00 13.39 ? 10 LYS L N 1 ATOM 2248 C CA . LYS C 3 13 ? -3.424 17.424 17.422 1.00 17.19 ? 10 LYS L CA 1 ATOM 2249 C C . LYS C 3 13 ? -4.316 17.152 18.643 1.00 17.61 ? 10 LYS L C 1 ATOM 2250 O O . LYS C 3 13 ? -5.534 17.254 18.568 1.00 16.23 ? 10 LYS L O 1 ATOM 2251 C CB . LYS C 3 13 ? -4.004 16.795 16.144 1.00 23.71 ? 10 LYS L CB 1 ATOM 2252 C CG . LYS C 3 13 ? -4.012 15.286 16.104 1.00 25.36 ? 10 LYS L CG 1 ATOM 2253 C CD . LYS C 3 13 ? -4.049 14.779 14.650 1.00 24.71 ? 10 LYS L CD 1 ATOM 2254 C CE . LYS C 3 13 ? -5.202 15.368 13.868 1.00 23.62 ? 10 LYS L CE 1 ATOM 2255 N NZ . LYS C 3 13 ? -5.339 14.763 12.480 1.00 23.44 ? 10 LYS L NZ 1 ATOM 2256 N N . SER C 3 14 ? -3.679 16.886 19.780 1.00 15.42 ? 11 SER L N 1 ATOM 2257 C CA . SER C 3 14 ? -4.351 16.565 21.045 1.00 13.85 ? 11 SER L CA 1 ATOM 2258 C C . SER C 3 14 ? -5.390 15.443 20.897 1.00 17.68 ? 11 SER L C 1 ATOM 2259 O O . SER C 3 14 ? -6.520 15.549 21.399 1.00 18.21 ? 11 SER L O 1 ATOM 2260 C CB . SER C 3 14 ? -5.011 17.808 21.653 1.00 15.98 ? 11 SER L CB 1 ATOM 2261 O OG . SER C 3 14 ? -5.200 17.617 23.049 1.00 19.17 ? 11 SER L OG 1 ATOM 2262 N N . LEU C 3 15 ? -5.000 14.376 20.205 1.00 15.58 ? 12 LEU L N 1 ATOM 2263 C CA . LEU C 3 15 ? -5.781 13.146 20.157 1.00 14.69 ? 12 LEU L CA 1 ATOM 2264 C C . LEU C 3 15 ? -5.014 12.068 20.896 1.00 14.97 ? 12 LEU L C 1 ATOM 2265 O O . LEU C 3 15 ? -3.782 12.020 20.830 1.00 16.14 ? 12 LEU L O 1 ATOM 2266 C CB . LEU C 3 15 ? -6.049 12.709 18.713 1.00 12.08 ? 12 LEU L CB 1 ATOM 2267 C CG . LEU C 3 15 ? -6.933 13.631 17.870 1.00 15.71 ? 12 LEU L CG 1 ATOM 2268 C CD1 . LEU C 3 15 ? -7.067 13.066 16.462 1.00 18.61 ? 12 LEU L CD1 1 ATOM 2269 C CD2 . LEU C 3 15 ? -8.286 13.800 18.529 1.00 18.40 ? 12 LEU L CD2 1 ATOM 2270 N N . GLU C 3 16 ? -5.730 11.212 21.614 1.00 14.92 ? 13 GLU L N 1 ATOM 2271 C CA . GLU C 3 16 ? -5.075 10.111 22.317 1.00 12.15 ? 13 GLU L CA 1 ATOM 2272 C C . GLU C 3 16 ? -5.287 8.818 21.569 1.00 10.84 ? 13 GLU L C 1 ATOM 2273 O O . GLU C 3 16 ? -6.324 8.631 20.921 1.00 16.77 ? 13 GLU L O 1 ATOM 2274 C CB . GLU C 3 16 ? -5.609 10.004 23.744 1.00 17.14 ? 13 GLU L CB 1 ATOM 2275 C CG . GLU C 3 16 ? -5.203 11.191 24.598 1.00 21.33 ? 13 GLU L CG 1 ATOM 2276 C CD . GLU C 3 16 ? -5.669 11.072 26.033 1.00 35.84 ? 13 GLU L CD 1 ATOM 2277 O OE1 . GLU C 3 16 ? -6.124 9.978 26.435 1.00 37.86 ? 13 GLU L OE1 1 ATOM 2278 O OE2 . GLU C 3 16 ? -5.579 12.083 26.758 1.00 40.34 ? 13 GLU L OE2 1 ATOM 2279 N N . ASP C 3 17 ? -4.316 7.912 21.653 1.00 14.19 ? 14 ASP L N 1 ATOM 2280 C CA . ASP C 3 17 ? -4.515 6.607 21.042 1.00 13.03 ? 14 ASP L CA 1 ATOM 2281 C C . ASP C 3 17 ? -5.310 5.732 22.022 1.00 11.87 ? 14 ASP L C 1 ATOM 2282 O O . ASP C 3 17 ? -5.606 6.147 23.147 1.00 14.19 ? 14 ASP L O 1 ATOM 2283 C CB . ASP C 3 17 ? -3.176 5.975 20.599 1.00 13.21 ? 14 ASP L CB 1 ATOM 2284 C CG . ASP C 3 17 ? -2.284 5.549 21.754 1.00 15.00 ? 14 ASP L CG 1 ATOM 2285 O OD1 . ASP C 3 17 ? -2.746 4.826 22.645 1.00 11.96 ? 14 ASP L OD1 1 ATOM 2286 O OD2 . ASP C 3 17 ? -1.083 5.886 21.733 1.00 12.19 ? 14 ASP L OD2 1 ATOM 2287 N N . LYS C 3 18 A -5.699 4.547 21.572 1.00 14.50 ? 14 LYS L N 1 ATOM 2288 C CA . LYS C 3 18 A -6.685 3.756 22.307 1.00 16.24 ? 14 LYS L CA 1 ATOM 2289 C C . LYS C 3 18 A -6.193 3.159 23.626 1.00 15.76 ? 14 LYS L C 1 ATOM 2290 O O . LYS C 3 18 A -7.017 2.761 24.445 1.00 16.98 ? 14 LYS L O 1 ATOM 2291 C CB . LYS C 3 18 A -7.213 2.619 21.430 1.00 18.77 ? 14 LYS L CB 1 ATOM 2292 C CG . LYS C 3 18 A -8.056 3.085 20.244 1.00 27.96 ? 14 LYS L CG 1 ATOM 2293 C CD . LYS C 3 18 A -8.463 1.897 19.381 1.00 37.99 ? 14 LYS L CD 1 ATOM 2294 C CE . LYS C 3 18 A -9.165 2.345 18.111 1.00 47.46 ? 14 LYS L CE 1 ATOM 2295 N NZ . LYS C 3 18 A -10.420 3.087 18.409 1.00 52.94 ? 14 LYS L NZ 1 ATOM 2296 N N . THR C 3 19 B -4.879 3.073 23.845 1.00 12.60 ? 14 THR L N 1 ATOM 2297 C CA . THR C 3 19 B -4.398 2.412 25.054 1.00 13.60 ? 14 THR L CA 1 ATOM 2298 C C . THR C 3 19 B -3.352 3.191 25.838 1.00 12.86 ? 14 THR L C 1 ATOM 2299 O O . THR C 3 19 B -2.808 2.676 26.817 1.00 14.12 ? 14 THR L O 1 ATOM 2300 C CB . THR C 3 19 B -3.807 0.999 24.751 1.00 15.56 ? 14 THR L CB 1 ATOM 2301 O OG1 . THR C 3 19 B -2.607 1.099 23.970 1.00 14.83 ? 14 THR L OG1 1 ATOM 2302 C CG2 . THR C 3 19 B -4.816 0.145 24.017 1.00 16.85 ? 14 THR L CG2 1 ATOM 2303 N N . GLU C 3 20 C -3.064 4.427 25.456 1.00 12.88 ? 14 GLU L N 1 ATOM 2304 C CA . GLU C 3 20 C -2.033 5.141 26.205 1.00 10.42 ? 14 GLU L CA 1 ATOM 2305 C C . GLU C 3 20 C -2.482 5.453 27.637 1.00 13.75 ? 14 GLU L C 1 ATOM 2306 O O . GLU C 3 20 C -1.651 5.615 28.536 1.00 12.45 ? 14 GLU L O 1 ATOM 2307 C CB . GLU C 3 20 C -1.626 6.426 25.479 1.00 10.26 ? 14 GLU L CB 1 ATOM 2308 C CG . GLU C 3 20 C -2.757 7.408 25.206 1.00 11.22 ? 14 GLU L CG 1 ATOM 2309 C CD . GLU C 3 20 C -2.246 8.707 24.638 1.00 13.13 ? 14 GLU L CD 1 ATOM 2310 O OE1 . GLU C 3 20 C -1.861 9.592 25.430 1.00 13.76 ? 14 GLU L OE1 1 ATOM 2311 O OE2 . GLU C 3 20 C -2.221 8.850 23.398 1.00 13.44 ? 14 GLU L OE2 1 ATOM 2312 N N . ARG C 3 21 D -3.788 5.520 27.856 1.00 13.16 ? 14 ARG L N 1 ATOM 2313 C CA . ARG C 3 21 D -4.298 5.733 29.211 1.00 11.83 ? 14 ARG L CA 1 ATOM 2314 C C . ARG C 3 21 D -3.885 4.571 30.129 1.00 13.88 ? 14 ARG L C 1 ATOM 2315 O O . ARG C 3 21 D -3.667 4.779 31.323 1.00 15.32 ? 14 ARG L O 1 ATOM 2316 C CB . ARG C 3 21 D -5.816 5.901 29.199 1.00 14.32 ? 14 ARG L CB 1 ATOM 2317 C CG . ARG C 3 21 D -6.418 6.140 30.569 1.00 15.57 ? 14 ARG L CG 1 ATOM 2318 C CD . ARG C 3 21 D -7.921 6.336 30.497 1.00 30.29 ? 14 ARG L CD 1 ATOM 2319 N NE . ARG C 3 21 D -8.271 7.466 29.642 1.00 40.25 ? 14 ARG L NE 1 ATOM 2320 C CZ . ARG C 3 21 D -8.359 8.725 30.060 1.00 44.07 ? 14 ARG L CZ 1 ATOM 2321 N NH1 . ARG C 3 21 D -8.123 9.024 31.331 1.00 40.35 ? 14 ARG L NH1 1 ATOM 2322 N NH2 . ARG C 3 21 D -8.682 9.687 29.205 1.00 44.54 ? 14 ARG L NH2 1 ATOM 2323 N N . GLU C 3 22 E -3.766 3.360 29.574 1.00 12.13 ? 14 GLU L N 1 ATOM 2324 C CA . GLU C 3 22 E -3.313 2.203 30.343 1.00 11.78 ? 14 GLU L CA 1 ATOM 2325 C C . GLU C 3 22 E -1.919 2.481 30.909 1.00 12.97 ? 14 GLU L C 1 ATOM 2326 O O . GLU C 3 22 E -1.622 2.152 32.070 1.00 14.03 ? 14 GLU L O 1 ATOM 2327 C CB . GLU C 3 22 E -3.301 0.939 29.476 1.00 14.25 ? 14 GLU L CB 1 ATOM 2328 C CG . GLU C 3 22 E -2.813 -0.302 30.209 1.00 17.95 ? 14 GLU L CG 1 ATOM 2329 C CD . GLU C 3 22 E -2.712 -1.533 29.319 1.00 19.39 ? 14 GLU L CD 1 ATOM 2330 O OE1 . GLU C 3 22 E -3.000 -1.439 28.098 1.00 18.34 ? 14 GLU L OE1 1 ATOM 2331 O OE2 . GLU C 3 22 E -2.351 -2.602 29.858 1.00 16.61 ? 14 GLU L OE2 1 ATOM 2332 N N . LEU C 3 23 F -1.068 3.098 30.095 1.00 12.51 ? 14 LEU L N 1 ATOM 2333 C CA . LEU C 3 23 F 0.270 3.457 30.555 1.00 11.78 ? 14 LEU L CA 1 ATOM 2334 C C . LEU C 3 23 F 0.181 4.490 31.677 1.00 11.71 ? 14 LEU L C 1 ATOM 2335 O O . LEU C 3 23 F 0.809 4.327 32.728 1.00 12.86 ? 14 LEU L O 1 ATOM 2336 C CB . LEU C 3 23 F 1.125 3.998 29.404 1.00 10.97 ? 14 LEU L CB 1 ATOM 2337 C CG . LEU C 3 23 F 1.251 3.122 28.159 1.00 17.06 ? 14 LEU L CG 1 ATOM 2338 C CD1 . LEU C 3 23 F 2.293 3.726 27.211 1.00 14.82 ? 14 LEU L CD1 1 ATOM 2339 C CD2 . LEU C 3 23 F 1.596 1.690 28.505 1.00 19.82 ? 14 LEU L CD2 1 ATOM 2340 N N . LEU C 3 24 G -0.594 5.546 31.453 1.00 10.96 ? 14 LEU L N 1 ATOM 2341 C CA . LEU C 3 24 G -0.685 6.633 32.429 1.00 11.35 ? 14 LEU L CA 1 ATOM 2342 C C . LEU C 3 24 G -1.152 6.106 33.780 1.00 14.40 ? 14 LEU L C 1 ATOM 2343 O O . LEU C 3 24 G -0.615 6.482 34.838 1.00 13.34 ? 14 LEU L O 1 ATOM 2344 C CB . LEU C 3 24 G -1.637 7.729 31.933 1.00 13.17 ? 14 LEU L CB 1 ATOM 2345 C CG . LEU C 3 24 G -1.883 8.909 32.873 1.00 18.08 ? 14 LEU L CG 1 ATOM 2346 C CD1 . LEU C 3 24 G -0.557 9.534 33.286 1.00 14.15 ? 14 LEU L CD1 1 ATOM 2347 C CD2 . LEU C 3 24 G -2.772 9.928 32.188 1.00 19.57 ? 14 LEU L CD2 1 ATOM 2348 N N . GLU C 3 25 H -2.141 5.216 33.744 1.00 13.02 ? 14 GLU L N 1 ATOM 2349 C CA . GLU C 3 25 H -2.710 4.679 34.975 1.00 14.21 ? 14 GLU L CA 1 ATOM 2350 C C . GLU C 3 25 H -1.697 3.865 35.778 1.00 14.27 ? 14 GLU L C 1 ATOM 2351 O O . GLU C 3 25 H -1.867 3.717 36.986 1.00 15.83 ? 14 GLU L O 1 ATOM 2352 C CB . GLU C 3 25 H -3.943 3.825 34.660 1.00 14.86 ? 14 GLU L CB 1 ATOM 2353 C CG . GLU C 3 25 H -5.109 4.667 34.192 1.00 16.81 ? 14 GLU L CG 1 ATOM 2354 C CD . GLU C 3 25 H -6.295 3.862 33.718 1.00 17.99 ? 14 GLU L CD 1 ATOM 2355 O OE1 . GLU C 3 25 H -6.153 2.643 33.470 1.00 22.62 ? 14 GLU L OE1 1 ATOM 2356 O OE2 . GLU C 3 25 H -7.377 4.467 33.585 1.00 20.36 ? 14 GLU L OE2 1 ATOM 2357 N N . SER C 3 26 I -0.663 3.348 35.110 1.00 14.61 ? 14 SER L N 1 ATOM 2358 C CA . SER C 3 26 I 0.373 2.569 35.791 1.00 13.28 ? 14 SER L CA 1 ATOM 2359 C C . SER C 3 26 I 1.440 3.457 36.412 1.00 15.21 ? 14 SER L C 1 ATOM 2360 O O . SER C 3 26 I 2.274 2.974 37.184 1.00 17.70 ? 14 SER L O 1 ATOM 2361 C CB . SER C 3 26 I 1.042 1.581 34.826 1.00 12.30 ? 14 SER L CB 1 ATOM 2362 O OG . SER C 3 26 I 1.876 2.251 33.897 1.00 13.88 ? 14 SER L OG 1 ATOM 2363 N N . TYR C 3 27 J 1.432 4.747 36.076 1.00 14.35 ? 14 TYR L N 1 ATOM 2364 C CA . TYR C 3 27 J 2.484 5.631 36.568 1.00 16.07 ? 14 TYR L CA 1 ATOM 2365 C C . TYR C 3 27 J 2.040 6.306 37.861 1.00 18.03 ? 14 TYR L C 1 ATOM 2366 O O . TYR C 3 27 J 1.383 7.347 37.858 1.00 18.86 ? 14 TYR L O 1 ATOM 2367 C CB . TYR C 3 27 J 2.868 6.689 35.519 1.00 14.67 ? 14 TYR L CB 1 ATOM 2368 C CG . TYR C 3 27 J 3.287 6.154 34.169 1.00 14.51 ? 14 TYR L CG 1 ATOM 2369 C CD1 . TYR C 3 27 J 3.845 4.883 34.027 1.00 13.84 ? 14 TYR L CD1 1 ATOM 2370 C CD2 . TYR C 3 27 J 3.112 6.924 33.022 1.00 14.85 ? 14 TYR L CD2 1 ATOM 2371 C CE1 . TYR C 3 27 J 4.225 4.401 32.774 1.00 14.06 ? 14 TYR L CE1 1 ATOM 2372 C CE2 . TYR C 3 27 J 3.485 6.449 31.771 1.00 15.29 ? 14 TYR L CE2 1 ATOM 2373 C CZ . TYR C 3 27 J 4.044 5.197 31.650 1.00 12.82 ? 14 TYR L CZ 1 ATOM 2374 O OH . TYR C 3 27 J 4.410 4.737 30.399 1.00 15.19 ? 14 TYR L OH 1 ATOM 2375 N N . ILE C 3 28 K 2.405 5.698 38.981 1.00 20.67 ? 14 ILE L N 1 ATOM 2376 C CA . ILE C 3 28 K 2.117 6.276 40.289 1.00 30.84 ? 14 ILE L CA 1 ATOM 2377 C C . ILE C 3 28 K 3.103 7.396 40.620 1.00 25.98 ? 14 ILE L C 1 ATOM 2378 O O . ILE C 3 28 K 2.726 8.437 41.161 1.00 40.54 ? 14 ILE L O 1 ATOM 2379 C CB . ILE C 3 28 K 2.177 5.209 41.377 1.00 36.33 ? 14 ILE L CB 1 ATOM 2380 C CG1 . ILE C 3 28 K 1.385 3.978 40.931 1.00 31.57 ? 14 ILE L CG1 1 ATOM 2381 C CG2 . ILE C 3 28 K 1.661 5.765 42.700 1.00 41.55 ? 14 ILE L CG2 1 ATOM 2382 C CD1 . ILE C 3 28 K 1.676 2.746 41.761 1.00 36.05 ? 14 ILE L CD1 1 HETATM 2383 NA NA . NA D 4 . ? 18.286 -16.981 38.038 1.00 13.90 ? 1247 NA H NA 1 HETATM 2384 NA NA . NA E 4 . ? 5.567 -14.492 30.299 1.00 16.86 ? 1248 NA H NA 1 HETATM 2385 C C1 . 3ZD F 5 . ? 13.745 -13.426 21.476 1.00 18.08 ? 1249 3ZD H C1 1 HETATM 2386 C C2 . 3ZD F 5 . ? 14.312 -12.260 20.966 1.00 17.96 ? 1249 3ZD H C2 1 HETATM 2387 C C3 . 3ZD F 5 . ? 15.428 -12.281 20.003 1.00 16.85 ? 1249 3ZD H C3 1 HETATM 2388 N N1 . 3ZD F 5 . ? 16.753 -12.566 20.718 1.00 17.43 ? 1249 3ZD H N1 1 HETATM 2389 C C4 . 3ZD F 5 . ? 13.767 -11.041 21.446 1.00 17.55 ? 1249 3ZD H C4 1 HETATM 2390 C C5 . 3ZD F 5 . ? 12.745 -11.095 22.340 1.00 16.24 ? 1249 3ZD H C5 1 HETATM 2391 C C6 . 3ZD F 5 . ? 12.158 -12.236 22.855 1.00 14.44 ? 1249 3ZD H C6 1 HETATM 2392 C C7 . 3ZD F 5 . ? 11.069 -12.191 23.812 1.00 15.79 ? 1249 3ZD H C7 1 HETATM 2393 N N2 . 3ZD F 5 . ? 10.723 -11.078 24.415 1.00 13.89 ? 1249 3ZD H N2 1 HETATM 2394 C C8 . 3ZD F 5 . ? 12.708 -13.448 22.381 1.00 17.25 ? 1249 3ZD H C8 1 HETATM 2395 N N3 . 3ZD F 5 . ? 10.388 -13.322 24.116 1.00 15.41 ? 1249 3ZD H N3 1 HETATM 2396 C C9 . 3ZD F 5 . ? 17.296 -13.840 20.585 1.00 20.19 ? 1249 3ZD H C9 1 HETATM 2397 C C10 . 3ZD F 5 . ? 18.623 -14.033 21.364 1.00 19.41 ? 1249 3ZD H C10 1 HETATM 2398 C C11 . 3ZD F 5 . ? 19.909 -14.158 20.471 1.00 23.49 ? 1249 3ZD H C11 1 HETATM 2399 N N4 . 3ZD F 5 . ? 18.613 -15.309 22.061 1.00 17.36 ? 1249 3ZD H N4 1 HETATM 2400 O O1 . 3ZD F 5 . ? 16.789 -14.769 19.924 1.00 18.20 ? 1249 3ZD H O1 1 HETATM 2401 C C14 . 3ZD F 5 . ? 17.679 -15.581 22.973 1.00 18.37 ? 1249 3ZD H C14 1 HETATM 2402 C C15 . 3ZD F 5 . ? 17.673 -16.899 23.646 1.00 18.56 ? 1249 3ZD H C15 1 HETATM 2403 C C16 . 3ZD F 5 . ? 18.335 -16.711 25.071 1.00 13.97 ? 1249 3ZD H C16 1 HETATM 2404 N N5 . 3ZD F 5 . ? 16.386 -17.421 23.956 1.00 21.07 ? 1249 3ZD H N5 1 HETATM 2405 O O2 . 3ZD F 5 . ? 16.796 -14.758 23.261 1.00 19.15 ? 1249 3ZD H O2 1 HETATM 2406 S S1 . 3ZD F 5 . ? 15.640 -18.273 22.765 1.00 32.18 2 1249 3ZD H S1 1 HETATM 2407 C C17 . 3ZD F 5 . ? 15.154 -17.070 21.438 1.00 41.46 ? 1249 3ZD H C17 1 HETATM 2408 O O4 . 3ZD F 5 . ? 16.685 -19.247 22.318 1.00 42.19 -1 1249 3ZD H O4 1 HETATM 2409 O O5 . 3ZD F 5 . ? 14.409 -18.847 23.377 1.00 28.45 -1 1249 3ZD H O5 1 HETATM 2410 C C18 . 3ZD F 5 . ? 11.907 -18.563 19.121 1.00 45.44 ? 1249 3ZD H C18 1 HETATM 2411 C C19 . 3ZD F 5 . ? 13.238 -18.864 18.793 1.00 48.07 ? 1249 3ZD H C19 1 HETATM 2412 C C20 . 3ZD F 5 . ? 14.330 -18.385 19.541 1.00 50.12 ? 1249 3ZD H C20 1 HETATM 2413 C C21 . 3ZD F 5 . ? 14.069 -17.579 20.654 1.00 45.92 ? 1249 3ZD H C21 1 HETATM 2414 C C22 . 3ZD F 5 . ? 12.726 -17.272 20.985 1.00 41.62 ? 1249 3ZD H C22 1 HETATM 2415 C C23 . 3ZD F 5 . ? 11.652 -17.764 20.218 1.00 42.91 ? 1249 3ZD H C23 1 HETATM 2416 C C24 . 3ZD F 5 . ? 22.236 -14.869 24.943 1.00 18.75 ? 1249 3ZD H C24 1 HETATM 2417 C C25 . 3ZD F 5 . ? 21.147 -14.211 25.558 1.00 17.68 ? 1249 3ZD H C25 1 HETATM 2418 C C26 . 3ZD F 5 . ? 19.892 -14.798 25.610 1.00 13.96 ? 1249 3ZD H C26 1 HETATM 2419 C C27 . 3ZD F 5 . ? 19.674 -16.070 25.039 1.00 18.49 ? 1249 3ZD H C27 1 HETATM 2420 C C28 . 3ZD F 5 . ? 20.764 -16.737 24.419 1.00 20.35 ? 1249 3ZD H C28 1 HETATM 2421 C C29 . 3ZD F 5 . ? 22.035 -16.114 24.395 1.00 19.04 ? 1249 3ZD H C29 1 HETATM 2422 P P . PO4 G 6 . ? 30.420 -8.459 30.330 0.72 20.45 ? 1250 PO4 H P 1 HETATM 2423 O O1 . PO4 G 6 . ? 30.911 -7.887 29.020 0.72 20.90 ? 1250 PO4 H O1 1 HETATM 2424 O O2 . PO4 G 6 . ? 28.959 -8.799 30.193 0.72 18.01 ? 1250 PO4 H O2 1 HETATM 2425 O O3 . PO4 G 6 . ? 30.619 -7.442 31.431 0.72 22.01 ? 1250 PO4 H O3 1 HETATM 2426 O O4 . PO4 G 6 . ? 31.179 -9.725 30.654 0.72 23.16 ? 1250 PO4 H O4 1 HETATM 2427 C C1 . NAG H 7 . ? 32.203 -9.346 11.111 1.00 48.15 ? 1251 NAG H C1 1 HETATM 2428 C C2 . NAG H 7 . ? 33.435 -9.845 11.873 1.00 48.59 ? 1251 NAG H C2 1 HETATM 2429 C C3 . NAG H 7 . ? 34.584 -8.934 11.713 1.00 55.82 ? 1251 NAG H C3 1 HETATM 2430 C C4 . NAG H 7 . ? 34.827 -8.551 10.348 1.00 60.15 ? 1251 NAG H C4 1 HETATM 2431 C C5 . NAG H 7 . ? 33.608 -7.955 9.727 1.00 56.79 ? 1251 NAG H C5 1 HETATM 2432 C C6 . NAG H 7 . ? 33.846 -7.639 8.334 1.00 58.40 ? 1251 NAG H C6 1 HETATM 2433 C C7 . NAG H 7 . ? 32.946 -11.231 13.970 1.00 48.58 ? 1251 NAG H C7 1 HETATM 2434 C C8 . NAG H 7 . ? 33.026 -12.480 13.184 1.00 45.14 ? 1251 NAG H C8 1 HETATM 2435 N N2 . NAG H 7 . ? 33.148 -9.926 13.299 1.00 43.95 ? 1251 NAG H N2 1 HETATM 2436 O O3 . NAG H 7 . ? 35.759 -9.551 12.246 1.00 60.32 ? 1251 NAG H O3 1 HETATM 2437 O O4 . NAG H 7 . ? 35.928 -7.649 10.253 1.00 65.39 ? 1251 NAG H O4 1 HETATM 2438 O O5 . NAG H 7 . ? 32.484 -8.929 9.802 1.00 52.29 ? 1251 NAG H O5 1 HETATM 2439 O O6 . NAG H 7 . ? 32.817 -7.000 7.639 1.00 59.57 ? 1251 NAG H O6 1 HETATM 2440 O O7 . NAG H 7 . ? 32.717 -11.274 15.166 1.00 53.78 ? 1251 NAG H O7 1 HETATM 2441 O O . HOH I 8 . ? 4.178 -8.606 15.531 1.00 14.59 ? 2001 HOH H O 1 HETATM 2442 O O . HOH I 8 . ? 0.086 -9.463 18.528 1.00 17.45 ? 2002 HOH H O 1 HETATM 2443 O O . HOH I 8 . ? -0.538 -13.601 19.203 1.00 21.09 ? 2003 HOH H O 1 HETATM 2444 O O . HOH I 8 . ? -2.320 -7.184 24.634 1.00 40.36 ? 2004 HOH H O 1 HETATM 2445 O O . HOH I 8 . ? -1.449 -15.995 20.690 1.00 34.04 ? 2005 HOH H O 1 HETATM 2446 O O . HOH I 8 . ? -3.524 -10.940 20.230 1.00 40.95 ? 2006 HOH H O 1 HETATM 2447 O O . HOH I 8 . ? -5.951 -6.053 16.498 1.00 33.89 ? 2007 HOH H O 1 HETATM 2448 O O . HOH I 8 . ? -6.099 -2.094 17.454 1.00 46.52 ? 2008 HOH H O 1 HETATM 2449 O O . HOH I 8 . ? -2.087 -7.600 11.450 1.00 21.03 ? 2009 HOH H O 1 HETATM 2450 O O . HOH I 8 . ? -5.489 -8.430 14.153 1.00 48.67 ? 2010 HOH H O 1 HETATM 2451 O O . HOH I 8 . ? -4.849 -6.724 10.283 1.00 39.90 ? 2011 HOH H O 1 HETATM 2452 O O . HOH I 8 . ? -1.943 -11.418 18.225 1.00 32.18 ? 2012 HOH H O 1 HETATM 2453 O O . HOH I 8 . ? -5.189 0.010 12.847 1.00 42.77 ? 2013 HOH H O 1 HETATM 2454 O O . HOH I 8 . ? 0.776 -17.696 21.761 1.00 39.54 ? 2014 HOH H O 1 HETATM 2455 O O . HOH I 8 . ? 0.991 2.209 12.359 1.00 17.04 ? 2015 HOH H O 1 HETATM 2456 O O . HOH I 8 . ? -7.588 6.661 18.832 1.00 30.81 ? 2016 HOH H O 1 HETATM 2457 O O . HOH I 8 . ? -6.469 5.951 15.460 1.00 31.34 ? 2017 HOH H O 1 HETATM 2458 O O . HOH I 8 . ? -5.184 0.803 19.532 1.00 34.79 ? 2018 HOH H O 1 HETATM 2459 O O . HOH I 8 . ? -7.182 9.079 16.169 1.00 25.14 ? 2019 HOH H O 1 HETATM 2460 O O . HOH I 8 . ? -7.054 -0.743 21.076 1.00 39.66 ? 2020 HOH H O 1 HETATM 2461 O O . HOH I 8 . ? -5.786 3.942 12.932 1.00 24.44 ? 2021 HOH H O 1 HETATM 2462 O O . HOH I 8 . ? -4.373 7.894 13.356 1.00 18.70 ? 2022 HOH H O 1 HETATM 2463 O O . HOH I 8 . ? -7.108 4.904 10.771 1.00 39.86 ? 2023 HOH H O 1 HETATM 2464 O O . HOH I 8 . ? -4.908 8.416 10.512 1.00 28.31 ? 2024 HOH H O 1 HETATM 2465 O O . HOH I 8 . ? 1.598 4.446 10.647 1.00 16.42 ? 2025 HOH H O 1 HETATM 2466 O O . HOH I 8 . ? 1.793 10.250 14.110 1.00 12.73 ? 2026 HOH H O 1 HETATM 2467 O O . HOH I 8 . ? 3.377 4.490 20.612 1.00 17.29 ? 2027 HOH H O 1 HETATM 2468 O O . HOH I 8 . ? 3.259 3.420 13.677 1.00 13.76 ? 2028 HOH H O 1 HETATM 2469 O O . HOH I 8 . ? 5.249 3.410 11.781 1.00 14.20 ? 2029 HOH H O 1 HETATM 2470 O O . HOH I 8 . ? 5.799 3.192 20.033 1.00 12.35 ? 2030 HOH H O 1 HETATM 2471 O O . HOH I 8 . ? 7.714 4.862 11.295 1.00 12.90 ? 2031 HOH H O 1 HETATM 2472 O O . HOH I 8 . ? 22.842 -8.020 -0.283 1.00 40.68 ? 2032 HOH H O 1 HETATM 2473 O O . HOH I 8 . ? 8.714 1.709 9.547 1.00 12.72 ? 2033 HOH H O 1 HETATM 2474 O O . HOH I 8 . ? 10.236 -4.347 16.538 1.00 12.70 ? 2034 HOH H O 1 HETATM 2475 O O . HOH I 8 . ? 9.098 -13.737 5.151 1.00 44.88 ? 2035 HOH H O 1 HETATM 2476 O O . HOH I 8 . ? 22.375 -10.773 3.190 1.00 35.36 ? 2036 HOH H O 1 HETATM 2477 O O . HOH I 8 . ? 21.179 -8.551 1.659 1.00 30.33 ? 2037 HOH H O 1 HETATM 2478 O O . HOH I 8 . ? 22.365 0.138 0.005 1.00 45.02 ? 2038 HOH H O 1 HETATM 2479 O O . HOH I 8 . ? 32.677 -16.545 13.280 1.00 33.57 ? 2039 HOH H O 1 HETATM 2480 O O . HOH I 8 . ? 10.618 -12.016 7.112 1.00 29.07 ? 2040 HOH H O 1 HETATM 2481 O O . HOH I 8 . ? 12.020 -13.074 8.987 1.00 45.87 ? 2041 HOH H O 1 HETATM 2482 O O . HOH I 8 . ? 5.347 0.541 -6.497 1.00 36.30 ? 2042 HOH H O 1 HETATM 2483 O O . HOH I 8 . ? 18.975 -9.812 11.940 1.00 23.98 ? 2043 HOH H O 1 HETATM 2484 O O . HOH I 8 . ? 14.977 0.635 18.799 1.00 17.14 ? 2044 HOH H O 1 HETATM 2485 O O . HOH I 8 . ? 15.779 11.553 19.931 1.00 27.37 ? 2045 HOH H O 1 HETATM 2486 O O . HOH I 8 . ? 32.485 0.844 26.564 1.00 39.03 ? 2046 HOH H O 1 HETATM 2487 O O . HOH I 8 . ? 19.549 12.333 19.385 1.00 45.14 ? 2047 HOH H O 1 HETATM 2488 O O . HOH I 8 . ? 21.157 13.892 13.824 1.00 39.56 ? 2048 HOH H O 1 HETATM 2489 O O . HOH I 8 . ? 16.799 15.445 13.544 1.00 29.68 ? 2049 HOH H O 1 HETATM 2490 O O . HOH I 8 . ? 14.655 15.776 7.937 1.00 32.22 ? 2050 HOH H O 1 HETATM 2491 O O . HOH I 8 . ? 33.265 -14.670 33.598 1.00 39.73 ? 2051 HOH H O 1 HETATM 2492 O O . HOH I 8 . ? 24.122 13.838 13.342 1.00 48.62 ? 2052 HOH H O 1 HETATM 2493 O O . HOH I 8 . ? 7.779 13.467 3.042 1.00 37.35 ? 2053 HOH H O 1 HETATM 2494 O O . HOH I 8 . ? 5.351 16.487 10.922 1.00 38.34 ? 2054 HOH H O 1 HETATM 2495 O O . HOH I 8 . ? -5.792 10.810 10.358 1.00 31.35 ? 2055 HOH H O 1 HETATM 2496 O O . HOH I 8 . ? -6.424 6.767 9.275 1.00 30.93 ? 2056 HOH H O 1 HETATM 2497 O O A HOH I 8 . ? 16.596 -11.502 16.570 0.50 14.45 ? 2057 HOH H O 1 HETATM 2498 O O B HOH I 8 . ? 14.685 -11.678 16.385 0.50 21.09 ? 2057 HOH H O 1 HETATM 2499 O O . HOH I 8 . ? 16.328 15.142 23.062 1.00 38.27 ? 2059 HOH H O 1 HETATM 2500 O O . HOH I 8 . ? 17.863 4.733 35.092 1.00 37.62 ? 2060 HOH H O 1 HETATM 2501 O O . HOH I 8 . ? 27.450 -5.445 11.525 1.00 38.08 ? 2061 HOH H O 1 HETATM 2502 O O . HOH I 8 . ? 20.484 -17.367 21.232 1.00 35.26 ? 2062 HOH H O 1 HETATM 2503 O O . HOH I 8 . ? 25.323 -16.083 22.720 1.00 21.61 ? 2063 HOH H O 1 HETATM 2504 O O . HOH I 8 . ? 30.007 -16.816 12.839 1.00 22.21 ? 2064 HOH H O 1 HETATM 2505 O O . HOH I 8 . ? 24.383 -22.227 15.448 1.00 47.46 ? 2065 HOH H O 1 HETATM 2506 O O . HOH I 8 . ? 26.021 -21.082 13.272 1.00 41.68 ? 2066 HOH H O 1 HETATM 2507 O O . HOH I 8 . ? 25.366 -12.241 7.894 1.00 33.88 ? 2067 HOH H O 1 HETATM 2508 O O . HOH I 8 . ? 28.767 -2.592 3.210 1.00 37.47 ? 2068 HOH H O 1 HETATM 2509 O O . HOH I 8 . ? 16.383 3.668 37.307 1.00 42.96 ? 2069 HOH H O 1 HETATM 2510 O O . HOH I 8 . ? -1.227 -0.431 36.264 1.00 23.17 ? 2070 HOH H O 1 HETATM 2511 O O . HOH I 8 . ? 0.511 -4.770 35.686 1.00 30.86 ? 2071 HOH H O 1 HETATM 2512 O O . HOH I 8 . ? 22.180 0.287 2.809 1.00 27.85 ? 2072 HOH H O 1 HETATM 2513 O O . HOH I 8 . ? 24.827 0.840 2.246 1.00 39.58 ? 2073 HOH H O 1 HETATM 2514 O O . HOH I 8 . ? 28.026 -8.986 2.073 1.00 47.43 ? 2074 HOH H O 1 HETATM 2515 O O . HOH I 8 . ? 27.071 -10.108 5.166 1.00 44.72 ? 2075 HOH H O 1 HETATM 2516 O O . HOH I 8 . ? 17.789 -5.947 42.564 1.00 38.01 ? 2076 HOH H O 1 HETATM 2517 O O . HOH I 8 . ? 17.904 -10.598 43.301 1.00 37.94 ? 2077 HOH H O 1 HETATM 2518 O O . HOH I 8 . ? 10.068 -15.020 41.197 1.00 28.40 ? 2078 HOH H O 1 HETATM 2519 O O . HOH I 8 . ? 11.139 -11.666 44.563 1.00 35.56 ? 2079 HOH H O 1 HETATM 2520 O O . HOH I 8 . ? 7.660 -4.808 0.734 1.00 21.33 ? 2080 HOH H O 1 HETATM 2521 O O . HOH I 8 . ? 16.883 -23.047 30.956 1.00 36.66 ? 2081 HOH H O 1 HETATM 2522 O O . HOH I 8 . ? -4.676 -1.557 9.492 1.00 36.24 ? 2082 HOH H O 1 HETATM 2523 O O . HOH I 8 . ? 1.576 -7.389 5.323 1.00 25.19 ? 2083 HOH H O 1 HETATM 2524 O O . HOH I 8 . ? -0.970 -5.056 5.145 1.00 21.39 ? 2084 HOH H O 1 HETATM 2525 O O . HOH I 8 . ? 8.422 -11.049 8.421 1.00 26.28 ? 2085 HOH H O 1 HETATM 2526 O O . HOH I 8 . ? 1.247 -10.335 5.931 1.00 31.36 ? 2086 HOH H O 1 HETATM 2527 O O . HOH I 8 . ? -0.563 0.705 4.005 1.00 21.39 ? 2087 HOH H O 1 HETATM 2528 O O . HOH I 8 . ? 0.000 4.180 0.000 0.49 22.19 ? 2088 HOH H O 1 HETATM 2529 O O . HOH I 8 . ? 2.596 -1.105 -3.543 1.00 30.61 ? 2089 HOH H O 1 HETATM 2530 O O . HOH I 8 . ? 6.628 5.958 -2.648 1.00 31.47 ? 2090 HOH H O 1 HETATM 2531 O O . HOH I 8 . ? 6.211 3.518 -6.819 1.00 38.93 ? 2091 HOH H O 1 HETATM 2532 O O . HOH I 8 . ? 2.824 0.608 -5.846 1.00 41.35 ? 2092 HOH H O 1 HETATM 2533 O O . HOH I 8 . ? -2.162 4.660 -7.899 1.00 18.57 ? 2093 HOH H O 1 HETATM 2534 O O . HOH I 8 . ? 2.818 7.025 -6.211 1.00 21.76 ? 2094 HOH H O 1 HETATM 2535 O O . HOH I 8 . ? 7.008 7.319 -0.199 1.00 26.27 ? 2095 HOH H O 1 HETATM 2536 O O . HOH I 8 . ? 0.613 9.731 1.596 1.00 25.63 ? 2096 HOH H O 1 HETATM 2537 O O . HOH I 8 . ? 4.133 10.879 3.305 1.00 34.35 ? 2097 HOH H O 1 HETATM 2538 O O . HOH I 8 . ? 5.904 9.810 4.900 1.00 17.52 ? 2098 HOH H O 1 HETATM 2539 O O . HOH I 8 . ? 17.383 5.921 -0.189 1.00 42.17 ? 2099 HOH H O 1 HETATM 2540 O O . HOH I 8 . ? 17.187 8.804 4.032 1.00 25.74 ? 2100 HOH H O 1 HETATM 2541 O O . HOH I 8 . ? 19.528 7.299 3.087 1.00 33.94 ? 2101 HOH H O 1 HETATM 2542 O O . HOH I 8 . ? 31.629 0.824 13.367 1.00 32.45 ? 2102 HOH H O 1 HETATM 2543 O O . HOH I 8 . ? 30.927 -1.074 15.217 1.00 25.70 ? 2103 HOH H O 1 HETATM 2544 O O . HOH I 8 . ? 30.937 1.460 17.676 1.00 41.73 ? 2104 HOH H O 1 HETATM 2545 O O . HOH I 8 . ? 31.444 -5.085 19.261 1.00 41.90 ? 2105 HOH H O 1 HETATM 2546 O O . HOH I 8 . ? 28.534 2.303 27.621 1.00 27.16 ? 2106 HOH H O 1 HETATM 2547 O O . HOH I 8 . ? 34.966 -4.148 20.633 1.00 39.43 ? 2107 HOH H O 1 HETATM 2548 O O . HOH I 8 . ? 31.947 -7.858 26.609 1.00 42.68 ? 2108 HOH H O 1 HETATM 2549 O O . HOH I 8 . ? 33.451 -6.624 28.462 1.00 42.18 ? 2109 HOH H O 1 HETATM 2550 O O . HOH I 8 . ? 32.198 0.548 29.431 1.00 45.99 ? 2110 HOH H O 1 HETATM 2551 O O . HOH I 8 . ? 31.248 -10.935 23.126 1.00 21.11 ? 2111 HOH H O 1 HETATM 2552 O O . HOH I 8 . ? 31.440 -7.257 20.794 1.00 34.29 ? 2112 HOH H O 1 HETATM 2553 O O . HOH I 8 . ? 32.458 -11.124 25.693 1.00 38.92 ? 2113 HOH H O 1 HETATM 2554 O O . HOH I 8 . ? 30.880 -12.964 29.554 1.00 33.30 ? 2114 HOH H O 1 HETATM 2555 O O . HOH I 8 . ? 32.936 -8.863 18.592 1.00 34.71 ? 2115 HOH H O 1 HETATM 2556 O O . HOH I 8 . ? 25.369 -17.668 24.947 1.00 33.74 ? 2116 HOH H O 1 HETATM 2557 O O . HOH I 8 . ? 32.500 -17.714 24.339 0.51 19.34 ? 2117 HOH H O 1 HETATM 2558 O O . HOH I 8 . ? 37.403 -17.002 20.525 1.00 35.22 ? 2118 HOH H O 1 HETATM 2559 O O . HOH I 8 . ? 37.309 -17.463 23.561 1.00 31.59 ? 2119 HOH H O 1 HETATM 2560 O O . HOH I 8 . ? 30.737 -13.668 32.894 1.00 36.50 ? 2120 HOH H O 1 HETATM 2561 O O . HOH I 8 . ? 24.733 -16.102 31.347 1.00 23.10 ? 2121 HOH H O 1 HETATM 2562 O O . HOH I 8 . ? 21.885 -4.938 27.293 1.00 12.52 ? 2122 HOH H O 1 HETATM 2563 O O . HOH I 8 . ? 20.503 -7.274 26.570 1.00 12.86 ? 2123 HOH H O 1 HETATM 2564 O O . HOH I 8 . ? 27.632 -5.756 32.792 1.00 23.24 ? 2124 HOH H O 1 HETATM 2565 O O . HOH I 8 . ? 28.263 -1.185 31.314 1.00 42.27 ? 2125 HOH H O 1 HETATM 2566 O O . HOH I 8 . ? 28.832 -0.051 29.383 1.00 43.04 ? 2126 HOH H O 1 HETATM 2567 O O . HOH I 8 . ? 12.870 11.312 3.019 1.00 29.04 ? 2127 HOH H O 1 HETATM 2568 O O . HOH I 8 . ? 8.328 11.528 4.558 1.00 25.25 ? 2128 HOH H O 1 HETATM 2569 O O . HOH I 8 . ? 11.796 16.785 8.030 1.00 27.90 ? 2129 HOH H O 1 HETATM 2570 O O . HOH I 8 . ? 6.732 14.618 11.795 1.00 17.63 ? 2130 HOH H O 1 HETATM 2571 O O . HOH I 8 . ? 2.391 13.756 6.325 1.00 21.04 ? 2131 HOH H O 1 HETATM 2572 O O . HOH I 8 . ? 3.108 16.266 9.659 1.00 28.68 ? 2132 HOH H O 1 HETATM 2573 O O . HOH I 8 . ? -0.943 16.342 10.473 1.00 30.22 ? 2133 HOH H O 1 HETATM 2574 O O . HOH I 8 . ? -1.023 12.249 5.746 1.00 38.32 ? 2134 HOH H O 1 HETATM 2575 O O . HOH I 8 . ? 3.768 5.739 11.496 1.00 14.89 ? 2135 HOH H O 1 HETATM 2576 O O . HOH I 8 . ? -3.514 9.144 8.079 1.00 26.56 ? 2136 HOH H O 1 HETATM 2577 O O . HOH I 8 . ? 11.505 15.913 16.405 1.00 40.81 ? 2137 HOH H O 1 HETATM 2578 O O . HOH I 8 . ? 5.083 17.371 13.615 1.00 37.34 ? 2138 HOH H O 1 HETATM 2579 O O . HOH I 8 . ? 16.285 12.481 22.472 1.00 23.53 ? 2139 HOH H O 1 HETATM 2580 O O . HOH I 8 . ? 16.039 13.721 26.238 1.00 47.76 ? 2140 HOH H O 1 HETATM 2581 O O . HOH I 8 . ? 14.211 14.835 28.178 1.00 37.76 ? 2141 HOH H O 1 HETATM 2582 O O . HOH I 8 . ? 20.776 13.002 31.837 1.00 32.89 ? 2142 HOH H O 1 HETATM 2583 O O . HOH I 8 . ? 18.277 7.289 36.046 1.00 33.19 ? 2143 HOH H O 1 HETATM 2584 O O . HOH I 8 . ? 20.225 15.383 32.896 1.00 34.22 ? 2144 HOH H O 1 HETATM 2585 O O . HOH I 8 . ? 9.692 13.696 31.569 1.00 22.57 ? 2145 HOH H O 1 HETATM 2586 O O . HOH I 8 . ? 14.137 3.813 38.396 1.00 41.78 ? 2146 HOH H O 1 HETATM 2587 O O . HOH I 8 . ? 6.992 8.822 38.420 1.00 38.99 ? 2147 HOH H O 1 HETATM 2588 O O . HOH I 8 . ? 5.966 4.046 42.224 1.00 31.64 ? 2148 HOH H O 1 HETATM 2589 O O . HOH I 8 . ? 7.607 0.102 41.844 1.00 27.30 ? 2149 HOH H O 1 HETATM 2590 O O . HOH I 8 . ? 10.844 -0.340 41.070 1.00 29.68 ? 2150 HOH H O 1 HETATM 2591 O O . HOH I 8 . ? 4.299 0.413 40.678 1.00 26.38 ? 2151 HOH H O 1 HETATM 2592 O O . HOH I 8 . ? 5.289 -5.764 37.189 1.00 17.56 ? 2152 HOH H O 1 HETATM 2593 O O . HOH I 8 . ? 0.945 -2.157 36.428 1.00 23.57 ? 2153 HOH H O 1 HETATM 2594 O O . HOH I 8 . ? 2.314 0.771 38.852 1.00 20.63 ? 2154 HOH H O 1 HETATM 2595 O O . HOH I 8 . ? -2.462 0.070 33.764 1.00 15.82 ? 2155 HOH H O 1 HETATM 2596 O O . HOH I 8 . ? -2.874 -4.391 34.542 1.00 26.78 ? 2156 HOH H O 1 HETATM 2597 O O . HOH I 8 . ? -4.666 -2.169 32.901 1.00 36.26 ? 2157 HOH H O 1 HETATM 2598 O O . HOH I 8 . ? 6.855 0.835 20.964 1.00 12.43 ? 2158 HOH H O 1 HETATM 2599 O O . HOH I 8 . ? 9.688 -5.671 14.112 1.00 15.77 ? 2159 HOH H O 1 HETATM 2600 O O . HOH I 8 . ? 7.604 -11.429 10.921 1.00 30.95 ? 2160 HOH H O 1 HETATM 2601 O O . HOH I 8 . ? 9.675 -12.642 12.039 1.00 42.18 ? 2161 HOH H O 1 HETATM 2602 O O . HOH I 8 . ? 8.930 -17.521 17.025 1.00 48.49 ? 2162 HOH H O 1 HETATM 2603 O O . HOH I 8 . ? -1.485 -21.685 19.427 1.00 36.87 ? 2163 HOH H O 1 HETATM 2604 O O . HOH I 8 . ? 3.169 -18.477 21.493 1.00 36.67 ? 2164 HOH H O 1 HETATM 2605 O O . HOH I 8 . ? 3.519 -21.006 19.925 1.00 30.69 ? 2165 HOH H O 1 HETATM 2606 O O . HOH I 8 . ? 4.547 -22.626 22.098 1.00 40.17 ? 2166 HOH H O 1 HETATM 2607 O O . HOH I 8 . ? 0.332 -18.627 13.903 1.00 42.35 ? 2167 HOH H O 1 HETATM 2608 O O . HOH I 8 . ? -0.457 -14.924 10.789 1.00 51.48 ? 2168 HOH H O 1 HETATM 2609 O O . HOH I 8 . ? 0.030 -11.903 7.644 1.00 36.50 ? 2169 HOH H O 1 HETATM 2610 O O . HOH I 8 . ? -2.475 -10.375 11.143 1.00 38.21 ? 2170 HOH H O 1 HETATM 2611 O O . HOH I 8 . ? -4.555 -5.898 7.623 1.00 29.87 ? 2171 HOH H O 1 HETATM 2612 O O . HOH I 8 . ? -3.556 -8.918 16.358 1.00 34.22 ? 2172 HOH H O 1 HETATM 2613 O O . HOH I 8 . ? -1.675 -3.899 24.850 1.00 28.59 ? 2173 HOH H O 1 HETATM 2614 O O . HOH I 8 . ? -1.389 -5.111 28.440 1.00 20.37 ? 2174 HOH H O 1 HETATM 2615 O O . HOH I 8 . ? 13.504 -5.042 35.370 1.00 15.77 ? 2175 HOH H O 1 HETATM 2616 O O . HOH I 8 . ? 12.664 -2.952 38.069 1.00 40.57 ? 2176 HOH H O 1 HETATM 2617 O O . HOH I 8 . ? 5.091 -5.398 39.920 1.00 36.43 ? 2177 HOH H O 1 HETATM 2618 O O . HOH I 8 . ? 7.598 -3.708 43.339 1.00 40.13 ? 2178 HOH H O 1 HETATM 2619 O O . HOH I 8 . ? 13.485 -3.797 40.982 1.00 25.99 ? 2179 HOH H O 1 HETATM 2620 O O . HOH I 8 . ? 21.429 -6.329 37.365 1.00 24.03 ? 2180 HOH H O 1 HETATM 2621 O O . HOH I 8 . ? 14.468 -2.424 36.300 1.00 25.89 ? 2181 HOH H O 1 HETATM 2622 O O . HOH I 8 . ? 17.952 -8.363 41.633 1.00 34.36 ? 2182 HOH H O 1 HETATM 2623 O O . HOH I 8 . ? 11.655 -13.367 42.743 1.00 24.91 ? 2183 HOH H O 1 HETATM 2624 O O . HOH I 8 . ? 11.162 -8.543 44.110 1.00 30.95 ? 2184 HOH H O 1 HETATM 2625 O O . HOH I 8 . ? 10.792 -15.199 38.713 1.00 19.24 ? 2185 HOH H O 1 HETATM 2626 O O . HOH I 8 . ? 19.499 -15.122 36.443 1.00 23.41 ? 2186 HOH H O 1 HETATM 2627 O O . HOH I 8 . ? 18.497 -16.065 40.389 1.00 25.80 ? 2187 HOH H O 1 HETATM 2628 O O . HOH I 8 . ? 23.710 -14.828 40.722 1.00 44.93 ? 2188 HOH H O 1 HETATM 2629 O O . HOH I 8 . ? 11.510 -19.168 39.372 1.00 28.17 ? 2189 HOH H O 1 HETATM 2630 O O . HOH I 8 . ? 11.772 -16.917 43.354 1.00 33.05 ? 2190 HOH H O 1 HETATM 2631 O O . HOH I 8 . ? 14.904 -17.020 45.067 1.00 39.14 ? 2191 HOH H O 1 HETATM 2632 O O . HOH I 8 . ? 11.260 -20.218 34.872 1.00 36.24 ? 2192 HOH H O 1 HETATM 2633 O O . HOH I 8 . ? 12.541 -15.016 31.905 1.00 18.33 ? 2193 HOH H O 1 HETATM 2634 O O . HOH I 8 . ? 19.827 -18.763 38.208 1.00 18.52 ? 2194 HOH H O 1 HETATM 2635 O O . HOH I 8 . ? 17.375 -20.141 31.603 1.00 20.38 ? 2195 HOH H O 1 HETATM 2636 O O . HOH I 8 . ? 21.971 -18.376 36.866 1.00 35.84 ? 2196 HOH H O 1 HETATM 2637 O O . HOH I 8 . ? 24.227 -18.152 33.234 1.00 39.75 ? 2197 HOH H O 1 HETATM 2638 O O . HOH I 8 . ? 22.498 -22.308 35.897 1.00 40.24 ? 2198 HOH H O 1 HETATM 2639 O O . HOH I 8 . ? 22.164 -24.749 31.035 1.00 41.09 ? 2199 HOH H O 1 HETATM 2640 O O . HOH I 8 . ? 25.927 -9.572 36.138 1.00 26.26 ? 2200 HOH H O 1 HETATM 2641 O O . HOH I 8 . ? 28.856 -7.614 33.484 1.00 30.42 ? 2201 HOH H O 1 HETATM 2642 O O . HOH I 8 . ? 31.517 -11.012 33.159 1.00 29.45 ? 2202 HOH H O 1 HETATM 2643 O O . HOH I 8 . ? 21.471 -12.955 36.905 1.00 24.57 ? 2203 HOH H O 1 HETATM 2644 O O . HOH I 8 . ? 22.331 -10.939 37.784 1.00 47.80 ? 2204 HOH H O 1 HETATM 2645 O O . HOH I 8 . ? 25.316 -5.445 36.285 1.00 24.13 ? 2205 HOH H O 1 HETATM 2646 O O . HOH I 8 . ? 20.092 -0.754 35.858 1.00 24.92 ? 2206 HOH H O 1 HETATM 2647 O O . HOH I 8 . ? 23.744 -6.820 38.544 1.00 39.52 ? 2207 HOH H O 1 HETATM 2648 O O . HOH I 8 . ? 6.303 -11.122 28.520 1.00 14.39 ? 2208 HOH H O 1 HETATM 2649 O O . HOH I 8 . ? 8.234 -8.676 27.264 1.00 13.45 ? 2209 HOH H O 1 HETATM 2650 O O . HOH I 8 . ? 4.445 -8.067 36.057 1.00 16.63 ? 2210 HOH H O 1 HETATM 2651 O O . HOH I 8 . ? 3.122 -11.143 29.676 1.00 16.82 ? 2211 HOH H O 1 HETATM 2652 O O . HOH I 8 . ? 5.797 -12.195 31.108 1.00 15.89 ? 2212 HOH H O 1 HETATM 2653 O O . HOH I 8 . ? 4.358 -14.806 32.629 1.00 18.55 ? 2213 HOH H O 1 HETATM 2654 O O . HOH I 8 . ? -0.093 -13.982 32.770 1.00 23.78 ? 2214 HOH H O 1 HETATM 2655 O O . HOH I 8 . ? 3.115 -7.718 40.344 1.00 40.63 ? 2215 HOH H O 1 HETATM 2656 O O . HOH I 8 . ? 2.312 -15.473 39.101 1.00 40.51 ? 2216 HOH H O 1 HETATM 2657 O O . HOH I 8 . ? -1.985 -15.893 33.002 1.00 41.02 ? 2217 HOH H O 1 HETATM 2658 O O . HOH I 8 . ? 2.471 -5.503 37.655 1.00 41.06 ? 2218 HOH H O 1 HETATM 2659 O O . HOH I 8 . ? -3.329 -15.832 30.857 1.00 37.92 ? 2219 HOH H O 1 HETATM 2660 O O . HOH I 8 . ? -4.671 -4.427 29.962 1.00 44.84 ? 2220 HOH H O 1 HETATM 2661 O O . HOH I 8 . ? -3.684 -10.008 27.551 1.00 29.47 ? 2221 HOH H O 1 HETATM 2662 O O . HOH I 8 . ? -2.084 -7.681 27.059 1.00 31.35 ? 2222 HOH H O 1 HETATM 2663 O O . HOH I 8 . ? 2.020 -15.310 31.488 1.00 22.70 ? 2223 HOH H O 1 HETATM 2664 O O . HOH I 8 . ? 6.681 -13.875 28.339 1.00 16.82 ? 2224 HOH H O 1 HETATM 2665 O O . HOH I 8 . ? 9.496 -14.097 27.523 1.00 23.18 ? 2225 HOH H O 1 HETATM 2666 O O . HOH I 8 . ? 1.619 9.460 30.403 1.00 13.50 ? 2226 HOH H O 1 HETATM 2667 O O . HOH I 8 . ? -1.839 11.578 22.609 1.00 16.35 ? 2227 HOH H O 1 HETATM 2668 O O . HOH I 8 . ? -0.852 14.310 25.150 1.00 26.79 ? 2228 HOH H O 1 HETATM 2669 O O . HOH I 8 . ? 0.111 13.527 32.716 1.00 25.04 ? 2229 HOH H O 1 HETATM 2670 O O . HOH I 8 . ? 1.830 16.115 24.371 1.00 20.64 ? 2230 HOH H O 1 HETATM 2671 O O . HOH I 8 . ? -1.885 11.999 28.971 1.00 20.30 ? 2231 HOH H O 1 HETATM 2672 O O . HOH I 8 . ? 0.467 11.911 30.273 1.00 19.26 ? 2232 HOH H O 1 HETATM 2673 O O . HOH I 8 . ? 16.454 3.246 29.895 1.00 12.12 ? 2233 HOH H O 1 HETATM 2674 O O . HOH I 8 . ? 12.244 -8.470 24.784 1.00 10.81 ? 2234 HOH H O 1 HETATM 2675 O O . HOH I 8 . ? 12.831 -15.018 29.003 1.00 23.36 ? 2235 HOH H O 1 HETATM 2676 O O . HOH I 8 . ? 8.642 -16.448 26.837 1.00 18.55 ? 2236 HOH H O 1 HETATM 2677 O O . HOH I 8 . ? 17.057 -20.707 26.860 1.00 45.34 ? 2237 HOH H O 1 HETATM 2678 O O . HOH I 8 . ? 3.917 -19.139 24.233 1.00 30.80 ? 2238 HOH H O 1 HETATM 2679 O O . HOH I 8 . ? 3.359 -14.000 29.487 1.00 18.98 ? 2239 HOH H O 1 HETATM 2680 O O . HOH I 8 . ? 0.754 -17.242 24.387 1.00 32.41 ? 2240 HOH H O 1 HETATM 2681 O O . HOH I 8 . ? 10.266 -22.318 29.652 1.00 41.93 ? 2241 HOH H O 1 HETATM 2682 O O . HOH I 8 . ? 2.972 -20.687 28.806 1.00 41.39 ? 2242 HOH H O 1 HETATM 2683 O O . HOH I 8 . ? 9.306 -16.617 36.946 1.00 27.81 ? 2243 HOH H O 1 HETATM 2684 O O . HOH I 8 . ? 14.002 -22.251 30.769 1.00 32.99 ? 2244 HOH H O 1 HETATM 2685 O O . HOH I 8 . ? 7.254 -15.197 37.710 1.00 25.43 ? 2245 HOH H O 1 HETATM 2686 O O . HOH I 8 . ? 17.337 1.591 36.297 1.00 31.02 ? 2246 HOH H O 1 HETATM 2687 O O . HOH I 8 . ? 23.913 7.246 30.526 1.00 34.67 ? 2247 HOH H O 1 HETATM 2688 O O . HOH I 8 . ? 27.257 4.559 28.084 1.00 34.82 ? 2248 HOH H O 1 HETATM 2689 O O . HOH I 8 . ? 25.787 5.695 29.834 1.00 33.26 ? 2249 HOH H O 1 HETATM 2690 O O . HOH I 8 . ? 29.016 10.722 25.662 1.00 37.17 ? 2250 HOH H O 1 HETATM 2691 O O . HOH I 8 . ? 31.822 3.025 19.633 1.00 32.96 ? 2251 HOH H O 1 HETATM 2692 O O . HOH I 8 . ? 29.850 12.721 23.736 1.00 45.78 ? 2252 HOH H O 1 HETATM 2693 O O . HOH I 8 . ? 23.691 12.163 26.204 1.00 44.31 ? 2253 HOH H O 1 HETATM 2694 O O . HOH I 8 . ? 32.367 11.906 20.669 1.00 38.51 ? 2254 HOH H O 1 HETATM 2695 O O . HOH I 8 . ? 15.507 -14.428 17.326 1.00 39.72 ? 2255 HOH H O 1 HETATM 2696 O O . HOH J 8 . ? 4.347 -3.203 -6.543 1.00 31.24 ? 2001 HOH I O 1 HETATM 2697 O O . HOH J 8 . ? 5.617 -7.518 -5.805 1.00 37.98 ? 2002 HOH I O 1 HETATM 2698 O O . HOH J 8 . ? 6.891 -1.669 -5.835 1.00 33.05 ? 2003 HOH I O 1 HETATM 2699 O O . HOH K 8 . ? -0.523 17.093 12.942 1.00 23.11 ? 2001 HOH L O 1 HETATM 2700 O O . HOH K 8 . ? -5.096 10.154 14.731 1.00 16.39 ? 2002 HOH L O 1 HETATM 2701 O O . HOH K 8 . ? -1.878 20.793 15.367 1.00 35.62 ? 2003 HOH L O 1 HETATM 2702 O O . HOH K 8 . ? -6.090 11.980 12.976 1.00 22.99 ? 2004 HOH L O 1 HETATM 2703 O O . HOH K 8 . ? -3.578 15.063 9.997 1.00 44.90 ? 2005 HOH L O 1 HETATM 2704 O O . HOH K 8 . ? -8.818 16.802 22.145 1.00 31.21 ? 2006 HOH L O 1 HETATM 2705 O O . HOH K 8 . ? -4.949 14.898 24.222 1.00 30.92 ? 2007 HOH L O 1 HETATM 2706 O O . HOH K 8 . ? -2.493 14.208 23.238 1.00 27.01 ? 2008 HOH L O 1 HETATM 2707 O O . HOH K 8 . ? -8.632 11.708 21.938 1.00 30.87 ? 2009 HOH L O 1 HETATM 2708 O O . HOH K 8 . ? -7.723 9.285 18.867 1.00 28.84 ? 2010 HOH L O 1 HETATM 2709 O O . HOH K 8 . ? -8.617 7.326 23.409 1.00 40.76 ? 2011 HOH L O 1 HETATM 2710 O O . HOH K 8 . ? -4.732 9.055 28.749 1.00 21.62 ? 2012 HOH L O 1 HETATM 2711 O O . HOH K 8 . ? -7.324 7.910 26.303 1.00 37.75 ? 2013 HOH L O 1 HETATM 2712 O O . HOH K 8 . ? -6.021 5.764 25.932 1.00 16.84 ? 2014 HOH L O 1 HETATM 2713 O O . HOH K 8 . ? -7.996 4.091 26.877 1.00 37.30 ? 2015 HOH L O 1 HETATM 2714 O O . HOH K 8 . ? -6.318 2.225 27.922 1.00 28.74 ? 2016 HOH L O 1 HETATM 2715 O O . HOH K 8 . ? -0.028 7.943 28.662 1.00 14.16 ? 2017 HOH L O 1 HETATM 2716 O O . HOH K 8 . ? -2.209 9.482 28.074 1.00 15.21 ? 2018 HOH L O 1 HETATM 2717 O O . HOH K 8 . ? -7.613 7.068 33.782 1.00 26.39 ? 2019 HOH L O 1 HETATM 2718 O O . HOH K 8 . ? -6.656 1.770 30.914 1.00 27.93 ? 2020 HOH L O 1 HETATM 2719 O O . HOH K 8 . ? -5.638 -0.756 27.487 1.00 27.64 ? 2021 HOH L O 1 HETATM 2720 O O . HOH K 8 . ? -3.160 -3.557 26.799 1.00 33.03 ? 2022 HOH L O 1 HETATM 2721 O O . HOH K 8 . ? -1.560 8.030 36.856 1.00 16.16 ? 2023 HOH L O 1 HETATM 2722 O O . HOH K 8 . ? -2.356 1.113 38.289 1.00 32.76 ? 2024 HOH L O 1 HETATM 2723 O O . HOH K 8 . ? -2.210 6.419 38.751 1.00 36.33 ? 2025 HOH L O 1 HETATM 2724 O O . HOH K 8 . ? -8.402 0.897 33.980 1.00 26.20 ? 2026 HOH L O 1 HETATM 2725 O O . HOH K 8 . ? -4.944 0.438 34.537 1.00 21.67 ? 2027 HOH L O 1 HETATM 2726 O O . HOH K 8 . ? -9.553 3.847 32.320 1.00 38.76 ? 2028 HOH L O 1 HETATM 2727 O O . HOH K 8 . ? 4.434 10.400 39.379 1.00 31.10 ? 2029 HOH L O 1 HETATM 2728 O O . HOH K 8 . ? -0.911 20.687 11.104 1.00 40.49 ? 2030 HOH L O 1 HETATM 2729 O O . HOH K 8 . ? -9.063 8.390 35.432 1.00 31.85 ? 2031 HOH L O 1 HETATM 2730 O O . HOH K 8 . ? 1.637 12.073 41.008 1.00 38.55 ? 2032 HOH L O 1 # loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.pdbx_label_atom_id _atom_site_anisotrop.pdbx_label_alt_id _atom_site_anisotrop.pdbx_label_comp_id _atom_site_anisotrop.pdbx_label_asym_id _atom_site_anisotrop.pdbx_label_seq_id _atom_site_anisotrop.pdbx_PDB_ins_code _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[3][3] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.pdbx_auth_seq_id _atom_site_anisotrop.pdbx_auth_comp_id _atom_site_anisotrop.pdbx_auth_asym_id _atom_site_anisotrop.pdbx_auth_atom_id 1 N N . ILE A 1 ? 0.1542 0.1205 0.2415 -0.0138 -0.0500 -0.0156 16 ILE H N 2 C CA . ILE A 1 ? 0.1560 0.1228 0.2365 -0.0255 -0.0431 -0.0046 16 ILE H CA 3 C C . ILE A 1 ? 0.1460 0.1093 0.2418 -0.0362 -0.0458 -0.0016 16 ILE H C 4 O O . ILE A 1 ? 0.1632 0.1357 0.2759 -0.0345 -0.0488 -0.0099 16 ILE H O 5 C CB . ILE A 1 ? 0.1472 0.1300 0.2195 -0.0229 -0.0312 -0.0064 16 ILE H CB 6 C CG1 . ILE A 1 ? 0.1466 0.1321 0.2060 -0.0133 -0.0284 -0.0088 16 ILE H CG1 7 C CG2 . ILE A 1 ? 0.1779 0.1603 0.2419 -0.0338 -0.0204 0.0031 16 ILE H CG2 8 C CD1 . ILE A 1 ? 0.1924 0.1674 0.2379 -0.0171 -0.0283 0.0000 16 ILE H CD1 9 N N . VAL A 2 ? 0.1881 0.1362 0.2776 -0.0477 -0.0457 0.0109 17 VAL H N 10 C CA . VAL A 2 ? 0.2034 0.1458 0.3078 -0.0606 -0.0457 0.0172 17 VAL H CA 11 C C . VAL A 2 ? 0.2007 0.1523 0.2999 -0.0706 -0.0267 0.0252 17 VAL H C 12 O O . VAL A 2 ? 0.2349 0.1810 0.3063 -0.0721 -0.0171 0.0320 17 VAL H O 13 C CB . VAL A 2 ? 0.2259 0.1428 0.3220 -0.0666 -0.0555 0.0275 17 VAL H CB 14 C CG1 . VAL A 2 ? 0.2420 0.1550 0.3499 -0.0777 -0.0523 0.0337 17 VAL H CG1 15 C CG2 . VAL A 2 ? 0.2959 0.2079 0.3984 -0.0530 -0.0706 0.0183 17 VAL H CG2 16 N N . GLU A 3 ? 0.2211 0.1865 0.3491 -0.0768 -0.0216 0.0229 18 GLU H N 17 C CA . GLU A 3 ? 0.2377 0.2159 0.3716 -0.0861 -0.0003 0.0289 18 GLU H CA 18 C C . GLU A 3 ? 0.2560 0.2502 0.3759 -0.0768 0.0123 0.0233 18 GLU H C 19 O O . GLU A 3 ? 0.2369 0.2330 0.3441 -0.0825 0.0322 0.0296 18 GLU H O 20 C CB . GLU A 3 ? 0.2714 0.2273 0.3826 -0.1013 0.0107 0.0465 18 GLU H CB 21 C CG . GLU A 3 ? 0.3441 0.2850 0.4669 -0.1093 0.0014 0.0513 18 GLU H CG 22 C CD . GLU A 3 ? 0.4103 0.3691 0.5682 -0.1169 0.0106 0.0491 18 GLU H CD 23 O OE1 . GLU A 3 ? 0.3930 0.3692 0.5581 -0.1217 0.0313 0.0511 18 GLU H OE1 24 O OE2 . GLU A 3 ? 0.5011 0.4572 0.6798 -0.1169 -0.0035 0.0451 18 GLU H OE2 25 N N . GLY A 4 ? 0.1774 0.1807 0.2979 -0.0624 0.0016 0.0115 19 GLY H N 26 C CA . GLY A 4 ? 0.1990 0.2170 0.3124 -0.0531 0.0103 0.0054 19 GLY H CA 27 C C . GLY A 4 ? 0.1661 0.2066 0.3147 -0.0483 0.0082 -0.0046 19 GLY H C 28 O O . GLY A 4 ? 0.1968 0.2440 0.3786 -0.0554 0.0047 -0.0053 19 GLY H O 29 N N . SER A 5 ? 0.1336 0.1841 0.2768 -0.0366 0.0085 -0.0119 20 SER H N 30 C CA . SER A 5 ? 0.1431 0.2122 0.3178 -0.0303 0.0023 -0.0214 20 SER H CA 31 C C . SER A 5 ? 0.1256 0.1919 0.2827 -0.0155 -0.0107 -0.0295 20 SER H C 32 O O . SER A 5 ? 0.1396 0.1939 0.2647 -0.0109 -0.0098 -0.0273 20 SER H O 33 C CB . SER A 5 ? 0.1940 0.2806 0.3883 -0.0324 0.0210 -0.0208 20 SER H CB 34 O OG . SER A 5 ? 0.2801 0.3620 0.4432 -0.0260 0.0315 -0.0200 20 SER H OG 35 N N . ASP A 6 ? 0.1590 0.2347 0.3376 -0.0085 -0.0237 -0.0383 21 ASP H N 36 C CA . ASP A 6 ? 0.1342 0.2039 0.2909 0.0053 -0.0349 -0.0444 21 ASP H CA 37 C C . ASP A 6 ? 0.1549 0.2266 0.2939 0.0106 -0.0222 -0.0413 21 ASP H C 38 O O . ASP A 6 ? 0.1328 0.2176 0.2909 0.0089 -0.0111 -0.0408 21 ASP H O 39 C CB . ASP A 6 ? 0.1229 0.1995 0.3044 0.0118 -0.0537 -0.0537 21 ASP H CB 40 C CG . ASP A 6 ? 0.1894 0.2582 0.3825 0.0091 -0.0725 -0.0597 21 ASP H CG 41 O OD1 . ASP A 6 ? 0.1734 0.2325 0.3591 0.0022 -0.0700 -0.0567 21 ASP H OD1 42 O OD2 . ASP A 6 ? 0.2159 0.2799 0.4161 0.0145 -0.0876 -0.0655 21 ASP H OD2 43 N N . ALA A 7 ? 0.1780 0.2363 0.2827 0.0170 -0.0230 -0.0398 22 ALA H N 44 C CA . ALA A 7 ? 0.1420 0.1988 0.2304 0.0229 -0.0154 -0.0377 22 ALA H CA 45 C C . ALA A 7 ? 0.1191 0.1830 0.2214 0.0322 -0.0237 -0.0433 22 ALA H C 46 O O . ALA A 7 ? 0.1544 0.2179 0.2659 0.0369 -0.0403 -0.0490 22 ALA H O 47 C CB . ALA A 7 ? 0.1568 0.1984 0.2128 0.0273 -0.0161 -0.0347 22 ALA H CB 48 N N . GLU A 8 ? 0.1218 0.1891 0.2247 0.0355 -0.0147 -0.0425 23 GLU H N 49 C CA . GLU A 8 ? 0.1190 0.1883 0.2308 0.0464 -0.0246 -0.0469 23 GLU H CA 50 C C . GLU A 8 ? 0.1402 0.1895 0.2146 0.0541 -0.0332 -0.0439 23 GLU H C 51 O O . GLU A 8 ? 0.1330 0.1716 0.1812 0.0506 -0.0255 -0.0384 23 GLU H O 52 C CB . GLU A 8 ? 0.1042 0.1823 0.2308 0.0484 -0.0111 -0.0483 23 GLU H CB 53 C CG . GLU A 8 ? 0.1395 0.2385 0.3062 0.0420 0.0008 -0.0516 23 GLU H CG 54 C CD . GLU A 8 ? 0.1868 0.2908 0.3583 0.0433 0.0207 -0.0534 23 GLU H CD 55 O OE1 . GLU A 8 ? 0.1676 0.2693 0.3430 0.0521 0.0165 -0.0560 23 GLU H OE1 56 O OE2 . GLU A 8 ? 0.1776 0.2804 0.3383 0.0340 0.0393 -0.0500 23 GLU H OE2 57 N N . ILE A 9 ? 0.1600 0.2032 0.2332 0.0641 -0.0492 -0.0468 24 ILE H N 58 C CA . ILE A 9 ? 0.1791 0.2002 0.2131 0.0708 -0.0549 -0.0421 24 ILE H CA 59 C C . ILE A 9 ? 0.1707 0.1860 0.1918 0.0700 -0.0409 -0.0359 24 ILE H C 60 O O . ILE A 9 ? 0.1748 0.1975 0.2148 0.0720 -0.0366 -0.0380 24 ILE H O 61 C CB . ILE A 9 ? 0.2233 0.2344 0.2551 0.0820 -0.0770 -0.0451 24 ILE H CB 62 C CG1 . ILE A 9 ? 0.2353 0.2468 0.2757 0.0818 -0.0943 -0.0520 24 ILE H CG1 63 C CG2 . ILE A 9 ? 0.2463 0.2303 0.2315 0.0879 -0.0797 -0.0376 24 ILE H CG2 64 C CD1 . ILE A 9 ? 0.2436 0.2433 0.2534 0.0791 -0.0928 -0.0517 24 ILE H CD1 65 N N . GLY A 10 ? 0.1839 0.1860 0.1760 0.0670 -0.0334 -0.0292 25 GLY H N 66 C CA . GLY A 10 ? 0.1780 0.1724 0.1597 0.0652 -0.0233 -0.0231 25 GLY H CA 67 C C . GLY A 10 ? 0.1599 0.1642 0.1553 0.0574 -0.0111 -0.0240 25 GLY H C 68 O O . GLY A 10 ? 0.1698 0.1669 0.1598 0.0565 -0.0058 -0.0216 25 GLY H O 69 N N . MET A 11 ? 0.1424 0.1598 0.1527 0.0514 -0.0079 -0.0274 26 MET H N 70 C CA . MET A 11 ? 0.1182 0.1407 0.1343 0.0436 0.0034 -0.0275 26 MET H CA 71 C C . MET A 11 ? 0.1417 0.1531 0.1401 0.0373 0.0074 -0.0212 26 MET H C 72 O O . MET A 11 ? 0.1675 0.1736 0.1600 0.0330 0.0129 -0.0204 26 MET H O 73 C CB . MET A 11 ? 0.1502 0.1860 0.1849 0.0376 0.0054 -0.0303 26 MET H CB 74 C CG . MET A 11 ? 0.2011 0.2402 0.2389 0.0300 0.0183 -0.0300 26 MET H CG 75 S SD . MET A 11 ? 0.1759 0.2265 0.2340 0.0206 0.0202 -0.0297 26 MET H SD 76 C CE . MET A 11 ? 0.1478 0.2081 0.2198 0.0168 0.0392 -0.0321 26 MET H CE 77 N N . SER A 12 ? 0.1511 0.1581 0.1420 0.0373 0.0042 -0.0177 27 SER H N 78 C CA A SER A 12 ? 0.1302 0.1305 0.1150 0.0317 0.0071 -0.0124 27 SER H CA 79 C CA B SER A 12 ? 0.1256 0.1257 0.1103 0.0317 0.0071 -0.0123 27 SER H CA 80 C C . SER A 12 ? 0.1363 0.1289 0.1118 0.0356 0.0079 -0.0080 27 SER H C 81 O O . SER A 12 ? 0.1751 0.1682 0.1499 0.0357 0.0097 -0.0074 27 SER H O 82 C CB A SER A 12 ? 0.1574 0.1627 0.1497 0.0260 0.0065 -0.0129 27 SER H CB 83 C CB B SER A 12 ? 0.1535 0.1584 0.1455 0.0258 0.0066 -0.0126 27 SER H CB 84 O OG A SER A 12 ? 0.1323 0.1317 0.1249 0.0208 0.0068 -0.0082 27 SER H OG 85 O OG B SER A 12 ? 0.1732 0.1822 0.1701 0.0206 0.0084 -0.0143 27 SER H OG 86 N N . PRO A 13 ? 0.1464 0.1302 0.1142 0.0389 0.0081 -0.0049 28 PRO H N 87 C CA . PRO A 13 ? 0.1929 0.1668 0.1478 0.0424 0.0108 0.0008 28 PRO H CA 88 C C . PRO A 13 ? 0.1821 0.1539 0.1431 0.0366 0.0190 0.0071 28 PRO H C 89 O O . PRO A 13 ? 0.1850 0.1494 0.1366 0.0383 0.0262 0.0127 28 PRO H O 90 C CB . PRO A 13 ? 0.1597 0.1228 0.1077 0.0466 0.0070 0.0031 28 PRO H CB 91 C CG . PRO A 13 ? 0.1584 0.1242 0.1180 0.0427 0.0061 -0.0005 28 PRO H CG 92 C CD . PRO A 13 ? 0.1621 0.1419 0.1311 0.0396 0.0066 -0.0065 28 PRO H CD 93 N N . TRP A 14 ? 0.1530 0.1300 0.1298 0.0299 0.0177 0.0064 29 TRP H N 94 C CA . TRP A 14 ? 0.1528 0.1311 0.1456 0.0246 0.0222 0.0110 29 TRP H CA 95 C C . TRP A 14 ? 0.1629 0.1499 0.1639 0.0253 0.0249 0.0076 29 TRP H C 96 O O . TRP A 14 ? 0.1526 0.1429 0.1720 0.0228 0.0296 0.0102 29 TRP H O 97 C CB . TRP A 14 ? 0.1412 0.1161 0.1457 0.0177 0.0143 0.0118 29 TRP H CB 98 C CG . TRP A 14 ? 0.1364 0.1107 0.1305 0.0171 0.0075 0.0060 29 TRP H CG 99 C CD1 . TRP A 14 ? 0.1327 0.1120 0.1278 0.0148 0.0046 0.0029 29 TRP H CD1 100 C CD2 . TRP A 14 ? 0.1451 0.1123 0.1266 0.0190 0.0052 0.0028 29 TRP H CD2 101 N NE1 . TRP A 14 ? 0.1569 0.1331 0.1396 0.0140 0.0031 -0.0009 29 TRP H NE1 102 C CE2 . TRP A 14 ? 0.1485 0.1184 0.1236 0.0174 0.0041 -0.0021 29 TRP H CE2 103 C CE3 . TRP A 14 ? 0.1536 0.1112 0.1293 0.0221 0.0047 0.0037 29 TRP H CE3 104 C CZ2 . TRP A 14 ? 0.1614 0.1265 0.1252 0.0194 0.0055 -0.0073 29 TRP H CZ2 105 C CZ3 . TRP A 14 ? 0.1832 0.1352 0.1488 0.0251 0.0030 -0.0025 29 TRP H CZ3 106 C CH2 . TRP A 14 ? 0.1918 0.1486 0.1519 0.0240 0.0049 -0.0084 29 TRP H CH2 107 N N . GLN A 15 ? 0.1223 0.1463 0.1584 0.0356 -0.0198 0.0079 30 GLN H N 108 C CA A GLN A 15 ? 0.1363 0.1607 0.1663 0.0374 -0.0226 -0.0046 30 GLN H CA 109 C CA B GLN A 15 ? 0.1189 0.1425 0.1492 0.0369 -0.0220 -0.0040 30 GLN H CA 110 C C . GLN A 15 ? 0.1228 0.1569 0.1337 0.0497 -0.0213 -0.0016 30 GLN H C 111 O O . GLN A 15 ? 0.1433 0.1869 0.1417 0.0595 -0.0243 0.0024 30 GLN H O 112 C CB A GLN A 15 ? 0.1212 0.1497 0.1577 0.0356 -0.0316 -0.0221 30 GLN H CB 113 C CB B GLN A 15 ? 0.1374 0.1615 0.1755 0.0329 -0.0298 -0.0218 30 GLN H CB 114 C CG A GLN A 15 ? 0.1555 0.1739 0.1910 0.0311 -0.0320 -0.0365 30 GLN H CG 115 C CG B GLN A 15 ? 0.1257 0.1441 0.1569 0.0335 -0.0315 -0.0360 30 GLN H CG 116 C CD A GLN A 15 ? 0.1276 0.1259 0.1727 0.0184 -0.0256 -0.0353 30 GLN H CD 117 C CD B GLN A 15 ? 0.1406 0.1376 0.1739 0.0257 -0.0249 -0.0352 30 GLN H CD 118 O OE1 A GLN A 15 ? 0.1493 0.1453 0.2055 0.0109 -0.0229 -0.0296 30 GLN H OE1 119 O OE1 B GLN A 15 ? 0.1883 0.1784 0.2112 0.0312 -0.0235 -0.0384 30 GLN H OE1 120 N NE2 A GLN A 15 ? 0.1217 0.1036 0.1598 0.0173 -0.0229 -0.0403 30 GLN H NE2 121 N NE2 B GLN A 15 ? 0.1056 0.0914 0.1500 0.0146 -0.0212 -0.0314 30 GLN H NE2 122 N N . VAL A 16 ? 0.1146 0.1461 0.1212 0.0510 -0.0168 -0.0037 31 VAL H N 123 C CA . VAL A 16 ? 0.1302 0.1723 0.1192 0.0628 -0.0135 -0.0030 31 VAL H CA 124 C C . VAL A 16 ? 0.1702 0.2078 0.1541 0.0664 -0.0177 -0.0201 31 VAL H C 125 O O . VAL A 16 ? 0.1572 0.1801 0.1513 0.0595 -0.0183 -0.0264 31 VAL H O 126 C CB . VAL A 16 ? 0.1544 0.2012 0.1460 0.0623 -0.0014 0.0106 31 VAL H CB 127 C CG1 . VAL A 16 ? 0.1570 0.2163 0.1321 0.0740 0.0048 0.0096 31 VAL H CG1 128 C CG2 . VAL A 16 ? 0.1255 0.1726 0.1205 0.0577 0.0043 0.0268 31 VAL H CG2 129 N N . MET A 17 ? 0.1606 0.2079 0.1261 0.0776 -0.0205 -0.0279 32 MET H N 130 C CA . MET A 17 ? 0.1823 0.2248 0.1400 0.0831 -0.0225 -0.0446 32 MET H CA 131 C C . MET A 17 ? 0.1890 0.2399 0.1354 0.0938 -0.0127 -0.0401 32 MET H C 132 O O . MET A 17 ? 0.2099 0.2756 0.1410 0.1017 -0.0075 -0.0317 32 MET H O 133 C CB . MET A 17 ? 0.1955 0.2448 0.1407 0.0885 -0.0334 -0.0617 32 MET H CB 134 C CG . MET A 17 ? 0.2240 0.2662 0.1594 0.0940 -0.0351 -0.0815 32 MET H CG 135 S SD . MET A 17 ? 0.2450 0.2997 0.1661 0.0999 -0.0496 -0.1053 32 MET H SD 136 C CE . MET A 17 ? 0.2276 0.2768 0.1778 0.0817 -0.0586 -0.1149 32 MET H CE 137 N N . LEU A 18 ? 0.1859 0.2271 0.1392 0.0948 -0.0094 -0.0452 33 LEU H N 138 C CA A LEU A 18 ? 0.1986 0.2502 0.1442 0.1070 -0.0009 -0.0462 33 LEU H CA 139 C CA B LEU A 18 ? 0.2063 0.2579 0.1521 0.1069 -0.0009 -0.0461 33 LEU H CA 140 C C . LEU A 18 ? 0.2366 0.2845 0.1637 0.1170 -0.0053 -0.0656 33 LEU H C 141 O O . LEU A 18 ? 0.2458 0.2732 0.1761 0.1130 -0.0121 -0.0793 33 LEU H O 142 C CB A LEU A 18 ? 0.2090 0.2538 0.1707 0.1072 0.0027 -0.0440 33 LEU H CB 143 C CB B LEU A 18 ? 0.2082 0.2528 0.1705 0.1069 0.0027 -0.0437 33 LEU H CB 144 C CG A LEU A 18 ? 0.1714 0.2229 0.1518 0.0974 0.0063 -0.0275 33 LEU H CG 145 C CG B LEU A 18 ? 0.2480 0.3088 0.2114 0.1177 0.0117 -0.0431 33 LEU H CG 146 C CD1 A LEU A 18 ? 0.1864 0.2406 0.1806 0.1025 0.0091 -0.0268 33 LEU H CD1 147 C CD1 B LEU A 18 ? 0.2405 0.3284 0.2068 0.1174 0.0235 -0.0293 33 LEU H CD1 148 C CD2 A LEU A 18 ? 0.1926 0.2652 0.1701 0.0962 0.0152 -0.0148 33 LEU H CD2 149 C CD2 B LEU A 18 ? 0.2813 0.3318 0.2606 0.1162 0.0097 -0.0419 33 LEU H CD2 150 N N . PHE A 19 ? 0.2457 0.3111 0.1536 0.1271 -0.0006 -0.0654 34 PHE H N 151 C CA . PHE A 19 ? 0.3007 0.3642 0.1924 0.1319 -0.0074 -0.0804 34 PHE H CA 152 C C . PHE A 19 ? 0.3202 0.3910 0.2052 0.1408 0.0016 -0.0813 34 PHE H C 153 O O . PHE A 19 ? 0.3404 0.4285 0.2211 0.1452 0.0130 -0.0687 34 PHE H O 154 C CB . PHE A 19 ? 0.2929 0.3692 0.1662 0.1351 -0.0135 -0.0789 34 PHE H CB 155 C CG . PHE A 19 ? 0.3207 0.3978 0.1815 0.1389 -0.0233 -0.0955 34 PHE H CG 156 C CD1 . PHE A 19 ? 0.3513 0.4168 0.2237 0.1303 -0.0352 -0.1127 34 PHE H CD1 157 C CD2 . PHE A 19 ? 0.3390 0.4286 0.1777 0.1499 -0.0191 -0.0937 34 PHE H CD2 158 C CE1 . PHE A 19 ? 0.3591 0.4279 0.2229 0.1328 -0.0434 -0.1288 34 PHE H CE1 159 C CE2 . PHE A 19 ? 0.4402 0.5318 0.2669 0.1541 -0.0283 -0.1098 34 PHE H CE2 160 C CZ . PHE A 19 ? 0.4531 0.5353 0.2933 0.1456 -0.0408 -0.1279 34 PHE H CZ 161 N N . ARG A 20 ? 0.3349 0.3913 0.2205 0.1422 -0.0022 -0.0963 35 ARG H N 162 C CA . ARG A 20 ? 0.3722 0.4343 0.2514 0.1518 0.0054 -0.1006 35 ARG H CA 163 C C . ARG A 20 ? 0.4120 0.4870 0.2672 0.1589 0.0049 -0.1060 35 ARG H C 164 O O . ARG A 20 ? 0.3849 0.4551 0.2312 0.1567 -0.0061 -0.1165 35 ARG H O 165 C CB . ARG A 20 ? 0.4186 0.4566 0.3048 0.1514 0.0020 -0.1140 35 ARG H CB 166 C CG . ARG A 20 ? 0.4500 0.4921 0.3333 0.1624 0.0100 -0.1188 35 ARG H CG 167 C CD . ARG A 20 ? 0.5052 0.5178 0.3943 0.1620 0.0068 -0.1302 35 ARG H CD 168 N NE . ARG A 20 ? 0.5585 0.5736 0.4494 0.1739 0.0142 -0.1335 35 ARG H NE 169 C CZ . ARG A 20 ? 0.6119 0.6023 0.5086 0.1770 0.0137 -0.1395 35 ARG H CZ 170 N NH1 . ARG A 20 ? 0.5880 0.5479 0.4881 0.1672 0.0079 -0.1415 35 ARG H NH1 171 N NH2 . ARG A 20 ? 0.6304 0.6259 0.5294 0.1899 0.0200 -0.1430 35 ARG H NH2 172 N N . LYS A 21 ? 0.3728 0.4651 0.2187 0.1668 0.0171 -0.0989 36 LYS H N 173 C CA . LYS A 21 ? 0.4260 0.5295 0.2455 0.1745 0.0187 -0.1016 36 LYS H CA 174 C C . LYS A 21 ? 0.5342 0.6281 0.3440 0.1796 0.0126 -0.1227 36 LYS H C 175 O O . LYS A 21 ? 0.5199 0.6142 0.3125 0.1817 0.0034 -0.1323 36 LYS H O 176 C CB . LYS A 21 ? 0.4286 0.5502 0.2418 0.1793 0.0365 -0.0884 36 LYS H CB 177 C CG . LYS A 21 ? 0.3965 0.5276 0.2130 0.1733 0.0449 -0.0666 36 LYS H CG 178 C CD . LYS A 21 ? 0.5112 0.6581 0.3217 0.1754 0.0647 -0.0562 36 LYS H CD 179 C CE . LYS A 21 ? 0.4713 0.6243 0.2889 0.1662 0.0760 -0.0345 36 LYS H CE 180 N NZ . LYS A 21 ? 0.4761 0.6434 0.2916 0.1649 0.0976 -0.0263 36 LYS H NZ 181 N N . SER A 22 A 0.4406 0.5258 0.2621 0.1822 0.0177 -0.1302 36 SER H N 182 C CA . SER A 22 A 0.4749 0.5487 0.2869 0.1876 0.0149 -0.1500 36 SER H CA 183 C C . SER A 22 A 0.4720 0.5231 0.3029 0.1860 0.0146 -0.1574 36 SER H C 184 O O . SER A 22 A 0.5598 0.6153 0.4039 0.1907 0.0235 -0.1505 36 SER H O 185 C CB . SER A 22 A 0.6609 0.7515 0.4549 0.1992 0.0268 -0.1514 36 SER H CB 186 O OG . SER A 22 A 0.7070 0.7870 0.4874 0.2045 0.0230 -0.1718 36 SER H OG 187 N N . PRO A 23 ? 0.5664 0.5928 0.3995 0.1788 0.0049 -0.1711 37 PRO H N 188 C CA . PRO A 23 ? 0.5390 0.5632 0.3632 0.1711 -0.0068 -0.1810 37 PRO H CA 189 C C . PRO A 23 ? 0.4796 0.5114 0.3128 0.1619 -0.0131 -0.1684 37 PRO H C 190 O O . PRO A 23 ? 0.4874 0.5145 0.3368 0.1576 -0.0098 -0.1556 37 PRO H O 191 C CB . PRO A 23 ? 0.6096 0.6018 0.4411 0.1632 -0.0107 -0.1976 37 PRO H CB 192 C CG . PRO A 23 ? 0.6635 0.6379 0.5111 0.1637 -0.0035 -0.1889 37 PRO H CG 193 C CD . PRO A 23 ? 0.6474 0.6451 0.4933 0.1773 0.0060 -0.1779 37 PRO H CD 194 N N . GLN A 24 ? 0.4702 0.5148 0.2930 0.1603 -0.0224 -0.1720 38 GLN H N 195 C CA . GLN A 24 ? 0.4296 0.4824 0.2608 0.1532 -0.0289 -0.1612 38 GLN H CA 196 C C . GLN A 24 ? 0.5162 0.5477 0.3700 0.1379 -0.0344 -0.1669 38 GLN H C 197 O O . GLN A 24 ? 0.5524 0.5733 0.4100 0.1299 -0.0416 -0.1835 38 GLN H O 198 C CB . GLN A 24 ? 0.5877 0.6593 0.4027 0.1574 -0.0388 -0.1648 38 GLN H CB 199 C CG . GLN A 24 ? 0.6448 0.7358 0.4350 0.1710 -0.0313 -0.1514 38 GLN H CG 200 C CD . GLN A 24 ? 0.7847 0.8912 0.5602 0.1756 -0.0409 -0.1474 38 GLN H CD 201 O OE1 . GLN A 24 ? 0.8727 0.9803 0.6591 0.1695 -0.0548 -0.1573 38 GLN H OE1 202 N NE2 . GLN A 24 ? 0.7635 0.8817 0.5152 0.1863 -0.0327 -0.1323 38 GLN H NE2 203 N N . GLU A 25 ? 0.4331 0.4577 0.3015 0.1329 -0.0299 -0.1530 39 GLU H N 204 C CA . GLU A 25 ? 0.4547 0.4560 0.3425 0.1181 -0.0323 -0.1559 39 GLU H CA 205 C C . GLU A 25 ? 0.3941 0.3960 0.2942 0.1141 -0.0295 -0.1388 39 GLU H C 206 O O . GLU A 25 ? 0.3251 0.3416 0.2213 0.1229 -0.0231 -0.1249 39 GLU H O 207 C CB . GLU A 25 ? 0.4988 0.4709 0.3892 0.1165 -0.0262 -0.1635 39 GLU H CB 208 C CG . GLU A 25 ? 0.5490 0.5196 0.4399 0.1274 -0.0167 -0.1519 39 GLU H CG 209 C CD . GLU A 25 ? 0.6012 0.5420 0.4933 0.1286 -0.0115 -0.1592 39 GLU H CD 210 O OE1 . GLU A 25 ? 0.6610 0.5828 0.5488 0.1222 -0.0130 -0.1748 39 GLU H OE1 211 O OE2 . GLU A 25 ? 0.5382 0.4748 0.4358 0.1361 -0.0056 -0.1496 39 GLU H OE2 212 N N . LEU A 26 ? 0.3736 0.3601 0.2894 0.0996 -0.0327 -0.1399 40 LEU H N 213 C CA . LEU A 26 ? 0.3483 0.3302 0.2763 0.0945 -0.0297 -0.1254 40 LEU H CA 214 C C . LEU A 26 ? 0.3146 0.2807 0.2447 0.0994 -0.0212 -0.1167 40 LEU H C 215 O O . LEU A 26 ? 0.3670 0.3097 0.2963 0.0978 -0.0183 -0.1233 40 LEU H O 216 C CB . LEU A 26 ? 0.3151 0.2819 0.2589 0.0766 -0.0331 -0.1293 40 LEU H CB 217 C CG . LEU A 26 ? 0.2913 0.2463 0.2470 0.0696 -0.0288 -0.1153 40 LEU H CG 218 C CD1 . LEU A 26 ? 0.3022 0.2813 0.2596 0.0743 -0.0320 -0.1064 40 LEU H CD1 219 C CD2 . LEU A 26 ? 0.3966 0.3303 0.3647 0.0506 -0.0273 -0.1186 40 LEU H CD2 220 N N . LEU A 27 ? 0.2700 0.2497 0.2032 0.1059 -0.0168 -0.1020 41 LEU H N 221 C CA . LEU A 27 ? 0.3162 0.2854 0.2559 0.1101 -0.0112 -0.0934 41 LEU H CA 222 C C . LEU A 27 ? 0.3000 0.2543 0.2519 0.1004 -0.0117 -0.0833 41 LEU H C 223 O O . LEU A 27 ? 0.3020 0.2331 0.2562 0.0982 -0.0102 -0.0810 41 LEU H O 224 C CB . LEU A 27 ? 0.2673 0.2641 0.2070 0.1219 -0.0046 -0.0843 41 LEU H CB 225 C CG . LEU A 27 ? 0.4104 0.4172 0.3383 0.1330 -0.0011 -0.0928 41 LEU H CG 226 C CD1 . LEU A 27 ? 0.4712 0.5016 0.4061 0.1413 0.0077 -0.0829 41 LEU H CD1 227 C CD2 . LEU A 27 ? 0.4657 0.4452 0.3904 0.1343 -0.0030 -0.1051 41 LEU H CD2 228 N N . CYS A 28 ? 0.2255 0.1927 0.1835 0.0953 -0.0133 -0.0765 42 CYS H N 229 C CA . CYS A 28 ? 0.2164 0.1728 0.1858 0.0868 -0.0133 -0.0657 42 CYS H CA 230 C C . CYS A 28 ? 0.2163 0.1878 0.1930 0.0780 -0.0153 -0.0596 42 CYS H C 231 O O . CYS A 28 ? 0.1968 0.1893 0.1681 0.0812 -0.0163 -0.0605 42 CYS H O 232 C CB . CYS A 28 ? 0.2076 0.1740 0.1842 0.0937 -0.0094 -0.0530 42 CYS H CB 233 S SG . CYS A 28 ? 0.2264 0.1683 0.2001 0.0974 -0.0092 -0.0524 42 CYS H SG 234 N N . GLY A 29 ? 0.1870 0.1475 0.1741 0.0662 -0.0155 -0.0513 43 GLY H N 235 C CA . GLY A 29 ? 0.1642 0.1403 0.1611 0.0574 -0.0158 -0.0406 43 GLY H CA 236 C C . GLY A 29 ? 0.1339 0.1252 0.1375 0.0602 -0.0109 -0.0255 43 GLY H C 237 O O . GLY A 29 ? 0.1618 0.1549 0.1651 0.0689 -0.0085 -0.0243 43 GLY H O 238 N N . ALA A 30 ? 0.1619 0.1643 0.1733 0.0528 -0.0097 -0.0154 44 ALA H N 239 C CA . ALA A 30 ? 0.1186 0.1361 0.1388 0.0519 -0.0041 -0.0023 44 ALA H CA 240 C C . ALA A 30 ? 0.1217 0.1402 0.1485 0.0421 -0.0039 0.0057 44 ALA H C 241 O O . ALA A 30 ? 0.1104 0.1220 0.1355 0.0386 -0.0087 0.0004 44 ALA H O 242 C CB . ALA A 30 ? 0.1317 0.1705 0.1463 0.0621 0.0026 0.0002 44 ALA H CB 243 N N . SER A 31 ? 0.0986 0.1259 0.1347 0.0375 0.0018 0.0167 45 SER H N 244 C CA . SER A 31 ? 0.0874 0.1115 0.1290 0.0294 0.0027 0.0241 45 SER H CA 245 C C . SER A 31 ? 0.0896 0.1247 0.1330 0.0287 0.0119 0.0363 45 SER H C 246 O O . SER A 31 ? 0.1362 0.1837 0.1851 0.0293 0.0187 0.0389 45 SER H O 247 C CB . SER A 31 ? 0.1010 0.1129 0.1534 0.0190 0.0006 0.0237 45 SER H CB 248 O OG . SER A 31 ? 0.1504 0.1686 0.2110 0.0173 0.0030 0.0262 45 SER H OG 249 N N . LEU A 32 ? 0.1132 0.1431 0.1529 0.0275 0.0130 0.0433 46 LEU H N 250 C CA . LEU A 32 ? 0.1273 0.1593 0.1649 0.0261 0.0238 0.0566 46 LEU H CA 251 C C . LEU A 32 ? 0.1552 0.1799 0.2104 0.0130 0.0278 0.0609 46 LEU H C 252 O O . LEU A 32 ? 0.1284 0.1413 0.1883 0.0090 0.0222 0.0586 46 LEU H O 253 C CB . LEU A 32 ? 0.1459 0.1720 0.1656 0.0351 0.0222 0.0629 46 LEU H CB 254 C CG . LEU A 32 ? 0.1371 0.1581 0.1455 0.0364 0.0349 0.0792 46 LEU H CG 255 C CD1 . LEU A 32 ? 0.1642 0.1990 0.1618 0.0409 0.0453 0.0819 46 LEU H CD1 256 C CD2 . LEU A 32 ? 0.1618 0.1727 0.1508 0.0483 0.0293 0.0854 46 LEU H CD2 257 N N . ILE A 33 ? 0.1523 0.1858 0.2190 0.0057 0.0374 0.0649 47 ILE H N 258 C CA . ILE A 33 ? 0.1233 0.1481 0.1999 -0.0053 0.0353 0.0590 47 ILE H CA 259 C C . ILE A 33 ? 0.1558 0.1733 0.2275 -0.0104 0.0436 0.0629 47 ILE H C 260 O O . ILE A 33 ? 0.1650 0.1739 0.2392 -0.0186 0.0421 0.0573 47 ILE H O 261 C CB . ILE A 33 ? 0.1370 0.1741 0.2271 -0.0104 0.0321 0.0504 47 ILE H CB 262 C CG1 . ILE A 33 ? 0.1406 0.1999 0.2387 -0.0092 0.0405 0.0516 47 ILE H CG1 263 C CG2 . ILE A 33 ? 0.1280 0.1646 0.2211 -0.0067 0.0230 0.0459 47 ILE H CG2 264 C CD1 . ILE A 33 ? 0.1379 0.2139 0.2526 -0.0135 0.0364 0.0415 47 ILE H CD1 265 N N . SER A 34 ? 0.1486 0.1683 0.2098 -0.0052 0.0531 0.0728 48 SER H N 266 C CA . SER A 34 ? 0.1744 0.1815 0.2264 -0.0093 0.0622 0.0792 48 SER H CA 267 C C . SER A 34 ? 0.2418 0.2485 0.2726 0.0024 0.0694 0.0907 48 SER H C 268 O O . SER A 34 ? 0.2095 0.2273 0.2329 0.0134 0.0659 0.0917 48 SER H O 269 C CB . SER A 34 ? 0.1737 0.1889 0.2381 -0.0229 0.0699 0.0747 48 SER H CB 270 O OG . SER A 34 ? 0.2235 0.2568 0.2887 -0.0213 0.0795 0.0772 48 SER H OG 271 N N . ASP A 35 ? 0.2435 0.2371 0.2604 0.0010 0.0791 0.0992 49 ASP H N 272 C CA . ASP A 35 ? 0.2367 0.2286 0.2268 0.0144 0.0844 0.1093 49 ASP H CA 273 C C . ASP A 35 ? 0.2607 0.2735 0.2494 0.0156 0.0937 0.1085 49 ASP H C 274 O O . ASP A 35 ? 0.3014 0.3166 0.2656 0.0284 0.0966 0.1137 49 ASP H O 275 C CB . ASP A 35 ? 0.2724 0.2408 0.2438 0.0143 0.0923 0.1201 49 ASP H CB 276 C CG . ASP A 35 ? 0.3560 0.3213 0.3368 -0.0026 0.1062 0.1214 49 ASP H CG 277 O OD1 . ASP A 35 ? 0.3521 0.3358 0.3558 -0.0144 0.1085 0.1122 49 ASP H OD1 278 O OD2 . ASP A 35 ? 0.4659 0.4105 0.4309 -0.0040 0.1147 0.1316 49 ASP H OD2 279 N N . ARG A 36 ? 0.2169 0.2466 0.2309 0.0036 0.0970 0.0998 50 ARG H N 280 C CA . ARG A 36 ? 0.2356 0.2887 0.2529 0.0041 0.1065 0.0963 50 ARG H CA 281 C C . ARG A 36 ? 0.2078 0.2852 0.2466 0.0064 0.0986 0.0842 50 ARG H C 282 O O . ARG A 36 ? 0.2029 0.3021 0.2455 0.0106 0.1042 0.0786 50 ARG H O 283 C CB . ARG A 36 ? 0.3159 0.3731 0.3447 -0.0125 0.1209 0.0958 50 ARG H CB 284 C CG . ARG A 36 ? 0.4807 0.5181 0.4854 -0.0144 0.1340 0.1087 50 ARG H CG 285 C CD . ARG A 36 ? 0.5367 0.5803 0.5153 -0.0014 0.1425 0.1143 50 ARG H CD 286 N NE . ARG A 36 ? 0.5295 0.6026 0.5222 -0.0061 0.1532 0.1059 50 ARG H NE 287 C CZ . ARG A 36 ? 0.6210 0.7009 0.6145 -0.0177 0.1710 0.1083 50 ARG H CZ 288 N NH1 . ARG A 36 ? 0.6606 0.7166 0.6399 -0.0261 0.1803 0.1206 50 ARG H NH1 289 N NH2 . ARG A 36 ? 0.5907 0.7019 0.5999 -0.0206 0.1799 0.0980 50 ARG H NH2 290 N N . TRP A 37 ? 0.1346 0.2378 0.1920 0.0238 0.0449 0.0846 51 TRP H N 291 C CA . TRP A 37 ? 0.1468 0.2462 0.2105 0.0201 0.0415 0.0804 51 TRP H CA 292 C C . TRP A 37 ? 0.1689 0.2570 0.2205 0.0198 0.0363 0.0653 51 TRP H C 293 O O . TRP A 37 ? 0.1493 0.2272 0.1934 0.0153 0.0333 0.0604 51 TRP H O 294 C CB . TRP A 37 ? 0.1436 0.2328 0.2194 0.0076 0.0356 0.0871 51 TRP H CB 295 C CG . TRP A 37 ? 0.1390 0.2346 0.2274 0.0082 0.0350 0.0972 51 TRP H CG 296 C CD1 . TRP A 37 ? 0.1813 0.2758 0.2721 0.0065 0.0332 0.1031 51 TRP H CD1 297 C CD2 . TRP A 37 ? 0.1264 0.2316 0.2282 0.0109 0.0363 0.1027 51 TRP H CD2 298 N NE1 . TRP A 37 ? 0.2118 0.3153 0.3173 0.0076 0.0332 0.1125 51 TRP H NE1 299 C CE2 . TRP A 37 ? 0.1905 0.3003 0.3028 0.0104 0.0352 0.1129 51 TRP H CE2 300 C CE3 . TRP A 37 ? 0.1327 0.2437 0.2393 0.0142 0.0381 0.0997 51 TRP H CE3 301 C CZ2 . TRP A 37 ? 0.2127 0.3323 0.3401 0.0129 0.0362 0.1215 51 TRP H CZ2 302 C CZ3 . TRP A 37 ? 0.1415 0.2613 0.2621 0.0169 0.0390 0.1073 51 TRP H CZ3 303 C CH2 . TRP A 37 ? 0.1505 0.2743 0.2812 0.0161 0.0384 0.1187 51 TRP H CH2 304 N N . VAL A 38 ? 0.1343 0.2241 0.1847 0.0247 0.0354 0.0586 52 VAL H N 305 C CA . VAL A 38 ? 0.1170 0.1964 0.1572 0.0242 0.0298 0.0449 52 VAL H CA 306 C C . VAL A 38 ? 0.0973 0.1684 0.1439 0.0184 0.0247 0.0419 52 VAL H C 307 O O . VAL A 38 ? 0.1308 0.2094 0.1868 0.0213 0.0266 0.0473 52 VAL H O 308 C CB . VAL A 38 ? 0.1364 0.2226 0.1644 0.0369 0.0319 0.0377 52 VAL H CB 309 C CG1 . VAL A 38 ? 0.1455 0.2208 0.1648 0.0359 0.0247 0.0244 52 VAL H CG1 310 C CG2 . VAL A 38 ? 0.1412 0.2330 0.1609 0.0423 0.0356 0.0397 52 VAL H CG2 311 N N . LEU A 39 ? 0.0910 0.1471 0.1333 0.0103 0.0186 0.0342 53 LEU H N 312 C CA . LEU A 39 ? 0.1289 0.1736 0.1747 0.0037 0.0128 0.0305 53 LEU H CA 313 C C . LEU A 39 ? 0.1035 0.1442 0.1406 0.0077 0.0092 0.0185 53 LEU H C 314 O O . LEU A 39 ? 0.1357 0.1747 0.1637 0.0096 0.0082 0.0115 53 LEU H O 315 C CB . LEU A 39 ? 0.1609 0.1890 0.2057 -0.0081 0.0088 0.0308 53 LEU H CB 316 C CG . LEU A 39 ? 0.1495 0.1618 0.1961 -0.0166 0.0024 0.0285 53 LEU H CG 317 C CD1 . LEU A 39 ? 0.1584 0.1746 0.2177 -0.0178 0.0011 0.0372 53 LEU H CD1 318 C CD2 . LEU A 39 ? 0.1665 0.1612 0.2071 -0.0259 0.0000 0.0286 53 LEU H CD2 319 N N . THR A 40 ? 0.0988 0.1375 0.1392 0.0088 0.0063 0.0164 54 THR H N 320 C CA . THR A 40 ? 0.1112 0.1432 0.1425 0.0116 0.0014 0.0051 54 THR H CA 321 C C . THR A 40 ? 0.1162 0.1385 0.1522 0.0068 -0.0039 0.0034 54 THR H C 322 O O . THR A 40 ? 0.1208 0.1407 0.1669 0.0005 -0.0044 0.0108 54 THR H O 323 C CB . THR A 40 ? 0.1087 0.1518 0.1321 0.0260 0.0045 0.0020 54 THR H CB 324 O OG1 . THR A 40 ? 0.1155 0.1495 0.1275 0.0280 -0.0020 -0.0097 54 THR H OG1 325 C CG2 . THR A 40 ? 0.1427 0.1969 0.1732 0.0344 0.0091 0.0085 54 THR H CG2 326 N N . ALA A 41 ? 0.1098 0.1248 0.1378 0.0092 -0.0090 -0.0064 55 ALA H N 327 C CA . ALA A 41 ? 0.1256 0.1317 0.1565 0.0066 -0.0144 -0.0089 55 ALA H CA 328 C C . ALA A 41 ? 0.1208 0.1390 0.1565 0.0180 -0.0112 -0.0055 55 ALA H C 329 O O . ALA A 41 ? 0.1217 0.1493 0.1503 0.0298 -0.0074 -0.0074 55 ALA H O 330 C CB . ALA A 41 ? 0.1412 0.1333 0.1611 0.0041 -0.0215 -0.0204 55 ALA H CB 331 N N . ALA A 42 ? 0.1123 0.1300 0.1598 0.0152 -0.0127 0.0001 56 ALA H N 332 C CA . ALA A 42 ? 0.1206 0.1505 0.1750 0.0264 -0.0094 0.0039 56 ALA H CA 333 C C . ALA A 42 ? 0.1287 0.1540 0.1687 0.0367 -0.0121 -0.0069 56 ALA H C 334 O O . ALA A 42 ? 0.1366 0.1735 0.1741 0.0507 -0.0065 -0.0056 56 ALA H O 335 C CB . ALA A 42 ? 0.1143 0.1415 0.1844 0.0202 -0.0133 0.0105 56 ALA H CB 336 N N . HIS A 43 ? 0.1317 0.1392 0.1612 0.0303 -0.0206 -0.0173 57 HIS H N 337 C CA . HIS A 43 ? 0.1800 0.1805 0.1960 0.0393 -0.0252 -0.0273 57 HIS H CA 338 C C . HIS A 43 ? 0.1888 0.1936 0.1898 0.0498 -0.0227 -0.0323 57 HIS H C 339 O O . HIS A 43 ? 0.1860 0.1865 0.1740 0.0607 -0.0253 -0.0393 57 HIS H O 340 C CB . HIS A 43 ? 0.1675 0.1473 0.1768 0.0291 -0.0356 -0.0364 57 HIS H CB 341 C CG . HIS A 43 ? 0.1547 0.1256 0.1534 0.0228 -0.0393 -0.0432 57 HIS H CG 342 N ND1 . HIS A 43 ? 0.1940 0.1594 0.1971 0.0097 -0.0396 -0.0411 57 HIS H ND1 343 C CD2 . HIS A 43 ? 0.2081 0.1749 0.1929 0.0281 -0.0431 -0.0516 57 HIS H CD2 344 C CE1 . HIS A 43 ? 0.1884 0.1489 0.1829 0.0072 -0.0424 -0.0472 57 HIS H CE1 345 N NE2 . HIS A 43 ? 0.2041 0.1652 0.1879 0.0177 -0.0453 -0.0536 57 HIS H NE2 346 N N . CYS A 44 ? 0.1804 0.1922 0.1820 0.0471 -0.0182 -0.0287 58 CYS H N 347 C CA . CYS A 44 ? 0.1667 0.1839 0.1550 0.0577 -0.0154 -0.0316 58 CYS H CA 348 C C . CYS A 44 ? 0.1924 0.2237 0.1795 0.0737 -0.0066 -0.0259 58 CYS H C 349 O O . CYS A 44 ? 0.2320 0.2633 0.2028 0.0862 -0.0056 -0.0304 58 CYS H O 350 C CB . CYS A 44 ? 0.1859 0.2083 0.1771 0.0510 -0.0122 -0.0277 58 CYS H CB 351 S SG . CYS A 44 ? 0.1934 0.2009 0.1826 0.0361 -0.0207 -0.0348 58 CYS H SG 352 N N . LEU A 45 ? 0.1742 0.2170 0.1786 0.0734 -0.0003 -0.0154 59 LEU H N 353 C CA . LEU A 45 ? 0.1680 0.2274 0.1756 0.0880 0.0102 -0.0070 59 LEU H CA 354 C C . LEU A 45 ? 0.1825 0.2430 0.1949 0.0958 0.0103 -0.0067 59 LEU H C 355 O O . LEU A 45 ? 0.2165 0.2853 0.2227 0.1123 0.0174 -0.0047 59 LEU H O 356 C CB . LEU A 45 ? 0.1662 0.2418 0.1932 0.0826 0.0184 0.0073 59 LEU H CB 357 C CG . LEU A 45 ? 0.1785 0.2531 0.2012 0.0753 0.0186 0.0076 59 LEU H CG 358 C CD1 . LEU A 45 ? 0.2170 0.3033 0.2583 0.0676 0.0243 0.0212 59 LEU H CD1 359 C CD2 . LEU A 45 ? 0.2171 0.2948 0.2208 0.0889 0.0228 0.0038 59 LEU H CD2 360 N N . LEU A 46 ? 0.1839 0.2352 0.2065 0.0847 0.0028 -0.0082 60 LEU H N 361 C CA . LEU A 46 ? 0.1716 0.2238 0.2015 0.0907 0.0019 -0.0071 60 LEU H CA 362 C C . LEU A 46 ? 0.1710 0.2023 0.1945 0.0823 -0.0107 -0.0178 60 LEU H C 363 O O . LEU A 46 ? 0.1840 0.2064 0.2156 0.0666 -0.0168 -0.0175 60 LEU H O 364 C CB . LEU A 46 ? 0.1623 0.2302 0.2197 0.0860 0.0071 0.0077 60 LEU H CB 365 C CG . LEU A 46 ? 0.1684 0.2384 0.2388 0.0898 0.0052 0.0105 60 LEU H CG 366 C CD1 . LEU A 46 ? 0.1770 0.2569 0.2399 0.1112 0.0133 0.0105 60 LEU H CD1 367 C CD2 . LEU A 46 ? 0.1603 0.2432 0.2596 0.0810 0.0072 0.0254 60 LEU H CD2 368 N N . TYR A 47 A 0.1874 0.2089 0.1944 0.0932 -0.0147 -0.0274 60 TYR H N 369 C CA . TYR A 47 A 0.2003 0.2017 0.2013 0.0862 -0.0266 -0.0369 60 TYR H CA 370 C C . TYR A 47 A 0.2106 0.2075 0.1998 0.1025 -0.0279 -0.0425 60 TYR H C 371 O O . TYR A 47 A 0.2281 0.2132 0.1945 0.1109 -0.0321 -0.0526 60 TYR H O 372 C CB . TYR A 47 A 0.1975 0.1819 0.1839 0.0756 -0.0353 -0.0469 60 TYR H CB 373 C CG . TYR A 47 A 0.2148 0.1794 0.1992 0.0645 -0.0468 -0.0540 60 TYR H CG 374 C CD1 . TYR A 47 A 0.1984 0.1607 0.1987 0.0515 -0.0488 -0.0485 60 TYR H CD1 375 C CD2 . TYR A 47 A 0.2434 0.1902 0.2090 0.0671 -0.0563 -0.0659 60 TYR H CD2 376 C CE1 . TYR A 47 A 0.2423 0.1852 0.2391 0.0418 -0.0590 -0.0547 60 TYR H CE1 377 C CE2 . TYR A 47 A 0.2639 0.1923 0.2276 0.0568 -0.0666 -0.0717 60 TYR H CE2 378 C CZ . TYR A 47 A 0.2527 0.1795 0.2317 0.0444 -0.0673 -0.0660 60 TYR H CZ 379 O OH . TYR A 47 A 0.2914 0.2085 0.2703 0.0331 -0.0719 -0.0641 60 TYR H OH 380 N N . PRO A 48 B 0.2101 0.2160 0.2148 0.1077 -0.0246 -0.0356 60 PRO H N 381 C CA . PRO A 48 B 0.2291 0.2325 0.2244 0.1250 -0.0242 -0.0396 60 PRO H CA 382 C C . PRO A 48 B 0.2450 0.2224 0.2178 0.1256 -0.0373 -0.0545 60 PRO H C 383 O O . PRO A 48 B 0.2662 0.2385 0.2207 0.1427 -0.0366 -0.0602 60 PRO H O 384 C CB . PRO A 48 B 0.2205 0.2361 0.2424 0.1237 -0.0217 -0.0290 60 PRO H CB 385 C CG . PRO A 48 B 0.2012 0.2345 0.2450 0.1136 -0.0146 -0.0160 60 PRO H CG 386 C CD . PRO A 48 B 0.1930 0.2135 0.2259 0.0988 -0.0204 -0.0223 60 PRO H CD 387 N N . PRO A 49 C 0.2375 0.1979 0.2104 0.1081 -0.0487 -0.0602 60 PRO H N 388 C CA . PRO A 49 C 0.3008 0.2367 0.2524 0.1089 -0.0612 -0.0736 60 PRO H CA 389 C C . PRO A 49 C 0.3403 0.2689 0.2672 0.1151 -0.0634 -0.0808 60 PRO H C 390 O O . PRO A 49 C 0.3826 0.2996 0.2937 0.1164 -0.0710 -0.0850 60 PRO H O 391 C CB . PRO A 49 C 0.2648 0.1871 0.2225 0.0872 -0.0705 -0.0758 60 PRO H CB 392 C CG . PRO A 49 C 0.2248 0.1620 0.2083 0.0786 -0.0644 -0.0637 60 PRO H CG 393 C CD . PRO A 49 C 0.2168 0.1773 0.2077 0.0882 -0.0512 -0.0547 60 PRO H CD 394 N N . TRP A 50 D 0.3064 0.2444 0.2326 0.1164 -0.0571 -0.0787 60 TRP H N 395 C CA . TRP A 50 D 0.3259 0.2602 0.2320 0.1195 -0.0593 -0.0817 60 TRP H CA 396 C C . TRP A 50 D 0.3345 0.2829 0.2331 0.1374 -0.0475 -0.0766 60 TRP H C 397 O O . TRP A 50 D 0.3463 0.2942 0.2311 0.1404 -0.0475 -0.0774 60 TRP H O 398 C CB . TRP A 50 D 0.3534 0.2864 0.2628 0.1046 -0.0624 -0.0822 60 TRP H CB 399 C CG . TRP A 50 D 0.3794 0.3016 0.2969 0.0850 -0.0713 -0.0820 60 TRP H CG 400 C CD1 . TRP A 50 D 0.4699 0.3827 0.3882 0.0809 -0.0775 -0.0822 60 TRP H CD1 401 C CD2 . TRP A 50 D 0.4210 0.3440 0.3487 0.0678 -0.0717 -0.0786 60 TRP H CD2 402 N NE1 . TRP A 50 D 0.4715 0.3805 0.4000 0.0626 -0.0795 -0.0779 60 TRP H NE1 403 C CE2 . TRP A 50 D 0.3896 0.3050 0.3240 0.0546 -0.0754 -0.0753 60 TRP H CE2 404 C CE3 . TRP A 50 D 0.4181 0.3485 0.3495 0.0632 -0.0677 -0.0771 60 TRP H CE3 405 C CZ2 . TRP A 50 D 0.4524 0.3688 0.3963 0.0383 -0.0729 -0.0700 60 TRP H CZ2 406 C CZ3 . TRP A 50 D 0.4317 0.3614 0.3736 0.0461 -0.0675 -0.0725 60 TRP H CZ3 407 C CH2 . TRP A 50 D 0.3582 0.2816 0.3057 0.0345 -0.0690 -0.0687 60 TRP H CH2 408 N N . ASP A 51 E 0.3007 0.2629 0.2108 0.1476 -0.0375 -0.0694 60 ASP H N 409 C CA . ASP A 51 E 0.3088 0.2877 0.2161 0.1617 -0.0239 -0.0607 60 ASP H CA 410 C C . ASP A 51 E 0.3140 0.3060 0.2253 0.1599 -0.0159 -0.0549 60 ASP H C 411 O O . ASP A 51 E 0.3829 0.3793 0.2799 0.1693 -0.0098 -0.0518 60 ASP H O 412 C CB . ASP A 51 E 0.3403 0.3066 0.2191 0.1734 -0.0278 -0.0657 60 ASP H CB 413 C CG . ASP A 51 E 0.5145 0.4705 0.3893 0.1774 -0.0336 -0.0697 60 ASP H CG 414 O OD1 . ASP A 51 E 0.4767 0.4451 0.3702 0.1805 -0.0259 -0.0631 60 ASP H OD1 415 O OD2 . ASP A 51 E 0.6120 0.5484 0.4673 0.1767 -0.0464 -0.0780 60 ASP H OD2 416 N N . LYS A 52 F 0.2633 0.2606 0.1933 0.1482 -0.0165 -0.0532 60 LYS H N 417 C CA . LYS A 52 F 0.2513 0.2618 0.1872 0.1450 -0.0092 -0.0468 60 LYS H CA 418 C C . LYS A 52 F 0.2400 0.2750 0.2027 0.1443 0.0036 -0.0311 60 LYS H C 419 O O . LYS A 52 F 0.2508 0.2897 0.2354 0.1325 0.0018 -0.0256 60 LYS H O 420 C CB . LYS A 52 F 0.2474 0.2483 0.1866 0.1250 -0.0185 -0.0512 60 LYS H CB 421 C CG . LYS A 52 F 0.3972 0.4103 0.3418 0.1201 -0.0119 -0.0446 60 LYS H CG 422 C CD . LYS A 52 F 0.4284 0.4343 0.3804 0.1004 -0.0192 -0.0469 60 LYS H CD 423 C CE . LYS A 52 F 0.5403 0.5259 0.4744 0.0968 -0.0321 -0.0599 60 LYS H CE 424 N NZ . LYS A 52 F 0.6004 0.5806 0.5444 0.0778 -0.0376 -0.0607 60 LYS H NZ 425 N N . ASN A 53 G 0.2529 0.3019 0.2130 0.1521 0.0151 -0.0225 60 ASN H N 426 C CA . ASN A 53 G 0.2524 0.3240 0.2373 0.1497 0.0269 -0.0066 60 ASN H CA 427 C C . ASN A 53 G 0.3008 0.3806 0.2765 0.1534 0.0356 -0.0005 60 ASN H C 428 O O . ASN A 53 G 0.2946 0.3799 0.2624 0.1636 0.0436 0.0052 60 ASN H O 429 C CB . ASN A 53 G 0.3429 0.4231 0.3405 0.1556 0.0321 0.0005 60 ASN H CB 430 C CG . ASN A 53 G 0.4153 0.5172 0.4425 0.1507 0.0415 0.0170 60 ASN H CG 431 O OD1 . ASN A 53 G 0.3362 0.4477 0.3743 0.1426 0.0452 0.0247 60 ASN H OD1 432 N ND2 . ASN A 53 G 0.5292 0.6401 0.5725 0.1548 0.0453 0.0240 60 ASN H ND2 433 N N . PHE A 54 H 0.2629 0.3426 0.2385 0.1458 0.0338 -0.0015 60 PHE H N 434 C CA . PHE A 54 H 0.2990 0.3838 0.2635 0.1492 0.0403 0.0033 60 PHE H CA 435 C C . PHE A 54 H 0.3426 0.4471 0.3280 0.1458 0.0516 0.0199 60 PHE H C 436 O O . PHE A 54 H 0.3700 0.4839 0.3808 0.1357 0.0522 0.0272 60 PHE H O 437 C CB . PHE A 54 H 0.2458 0.3229 0.2022 0.1424 0.0337 -0.0041 60 PHE H CB 438 C CG . PHE A 54 H 0.3465 0.4028 0.2797 0.1452 0.0215 -0.0199 60 PHE H CG 439 C CD1 . PHE A 54 H 0.3367 0.3828 0.2439 0.1559 0.0192 -0.0244 60 PHE H CD1 440 C CD2 . PHE A 54 H 0.3178 0.3621 0.2555 0.1335 0.0104 -0.0288 60 PHE H CD2 441 C CE1 . PHE A 54 H 0.3781 0.4041 0.2655 0.1566 0.0060 -0.0375 60 PHE H CE1 442 C CE2 . PHE A 54 H 0.3485 0.3727 0.2662 0.1337 -0.0019 -0.0423 60 PHE H CE2 443 C CZ . PHE A 54 H 0.3994 0.4149 0.2924 0.1459 -0.0044 -0.0468 60 PHE H CZ 444 N N . THR A 55 I 0.2902 0.3993 0.2640 0.1541 0.0592 0.0261 60 THR H N 445 C CA . THR A 55 I 0.2711 0.3963 0.2611 0.1506 0.0688 0.0415 60 THR H CA 446 C C . THR A 55 I 0.3081 0.4318 0.2888 0.1474 0.0686 0.0418 60 THR H C 447 O O . THR A 55 I 0.2763 0.3874 0.2377 0.1494 0.0618 0.0305 60 THR H O 448 C CB . THR A 55 I 0.3458 0.4783 0.3319 0.1627 0.0783 0.0504 60 THR H CB 449 O OG1 . THR A 55 I 0.4657 0.6126 0.4670 0.1590 0.0866 0.0656 60 THR H OG1 450 C CG2 . THR A 55 I 0.3906 0.5111 0.3442 0.1771 0.0778 0.0433 60 THR H CG2 451 N N . GLU A 56 ? 0.2902 0.4258 0.2848 0.1422 0.0752 0.0548 61 GLU H N 452 C CA . GLU A 56 ? 0.2782 0.4128 0.2669 0.1380 0.0748 0.0561 61 GLU H CA 453 C C . GLU A 56 ? 0.2789 0.4036 0.2386 0.1496 0.0736 0.0492 61 GLU H C 454 O O . GLU A 56 ? 0.2849 0.4018 0.2343 0.1467 0.0676 0.0415 61 GLU H O 455 C CB . GLU A 56 ? 0.2744 0.4220 0.2799 0.1331 0.0821 0.0721 61 GLU H CB 456 C CG . GLU A 56 ? 0.2401 0.3947 0.2736 0.1187 0.0804 0.0794 61 GLU H CG 457 C CD . GLU A 56 ? 0.2841 0.4451 0.3345 0.1189 0.0820 0.0842 61 GLU H CD 458 O OE1 . GLU A 56 ? 0.3240 0.4859 0.3652 0.1309 0.0861 0.0831 61 GLU H OE1 459 O OE2 . GLU A 56 ? 0.2877 0.4524 0.3605 0.1071 0.0786 0.0894 61 GLU H OE2 460 N N . ASN A 57 ? 0.2923 0.4168 0.2391 0.1629 0.0788 0.0522 62 ASN H N 461 C CA . ASN A 57 ? 0.4012 0.5158 0.3206 0.1747 0.0776 0.0478 62 ASN H CA 462 C C . ASN A 57 ? 0.3713 0.4682 0.2690 0.1792 0.0666 0.0317 62 ASN H C 463 O O . ASN A 57 ? 0.3638 0.4498 0.2389 0.1874 0.0626 0.0266 62 ASN H O 464 C CB . ASN A 57 ? 0.4917 0.6104 0.4031 0.1885 0.0868 0.0569 62 ASN H CB 465 C CG . ASN A 57 ? 0.5639 0.6989 0.4950 0.1850 0.0968 0.0735 62 ASN H CG 466 O OD1 . ASN A 57 ? 0.5580 0.6984 0.5027 0.1738 0.0961 0.0778 62 ASN H OD1 467 N ND2 . ASN A 57 ? 0.6738 0.8161 0.6065 0.1947 0.1059 0.0831 62 ASN H ND2 468 N N . ASP A 58 ? 0.3279 0.4209 0.2328 0.1737 0.0609 0.0240 63 ASP H N 469 C CA . ASP A 58 ? 0.3890 0.4642 0.2754 0.1762 0.0489 0.0088 63 ASP H CA 470 C C . ASP A 58 ? 0.4007 0.4696 0.2847 0.1676 0.0404 0.0012 63 ASP H C 471 O O . ASP A 58 ? 0.3700 0.4232 0.2364 0.1702 0.0295 -0.0104 63 ASP H O 472 C CB . ASP A 58 ? 0.3748 0.4472 0.2707 0.1727 0.0448 0.0031 63 ASP H CB 473 C CG . ASP A 58 ? 0.4100 0.4865 0.3062 0.1824 0.0516 0.0086 63 ASP H CG 474 O OD1 . ASP A 58 ? 0.3694 0.4449 0.2496 0.1948 0.0567 0.0129 63 ASP H OD1 475 O OD2 . ASP A 58 ? 0.3503 0.4307 0.2629 0.1779 0.0515 0.0086 63 ASP H OD2 476 N N . LEU A 59 ? 0.3392 0.4198 0.2418 0.1570 0.0448 0.0081 64 LEU H N 477 C CA . LEU A 59 ? 0.3261 0.4030 0.2321 0.1469 0.0377 0.0013 64 LEU H CA 478 C C . LEU A 59 ? 0.2546 0.3370 0.1608 0.1442 0.0407 0.0071 64 LEU H C 479 O O . LEU A 59 ? 0.3337 0.4260 0.2452 0.1464 0.0495 0.0188 64 LEU H O 480 C CB . LEU A 59 ? 0.3792 0.4626 0.3092 0.1346 0.0380 0.0023 64 LEU H CB 481 C CG . LEU A 59 ? 0.4676 0.5510 0.4061 0.1359 0.0380 0.0016 64 LEU H CG 482 C CD1 . LEU A 59 ? 0.4571 0.5491 0.4222 0.1240 0.0393 0.0065 64 LEU H CD1 483 C CD2 . LEU A 59 ? 0.5034 0.5691 0.4243 0.1400 0.0270 -0.0131 64 LEU H CD2 484 N N . LEU A 60 ? 0.2522 0.3276 0.1534 0.1391 0.0327 -0.0013 65 LEU H N 485 C CA . LEU A 60 ? 0.2636 0.3443 0.1682 0.1342 0.0344 0.0030 65 LEU H CA 486 C C . LEU A 60 ? 0.2839 0.3659 0.2021 0.1216 0.0306 -0.0012 65 LEU H C 487 O O . LEU A 60 ? 0.2585 0.3311 0.1790 0.1151 0.0221 -0.0097 65 LEU H O 488 C CB . LEU A 60 ? 0.3215 0.3921 0.2044 0.1423 0.0282 -0.0026 65 LEU H CB 489 C CG . LEU A 60 ? 0.3590 0.4279 0.2272 0.1558 0.0327 0.0027 65 LEU H CG 490 C CD1 . LEU A 60 ? 0.3275 0.3834 0.1745 0.1634 0.0242 -0.0046 65 LEU H CD1 491 C CD2 . LEU A 60 ? 0.3515 0.4346 0.2318 0.1546 0.0443 0.0173 65 LEU H CD2 492 N N . VAL A 61 ? 0.2383 0.3284 0.1672 0.1145 0.0348 0.0063 66 VAL H N 493 C CA . VAL A 61 ? 0.2148 0.3012 0.1572 0.0985 0.0286 0.0046 66 VAL H CA 494 C C . VAL A 61 ? 0.1920 0.2747 0.1246 0.0989 0.0237 0.0009 66 VAL H C 495 O O . VAL A 61 ? 0.2715 0.3600 0.1964 0.1063 0.0293 0.0065 66 VAL H O 496 C CB . VAL A 61 ? 0.3097 0.4057 0.2730 0.0887 0.0357 0.0166 66 VAL H CB 497 C CG1 . VAL A 61 ? 0.3794 0.4740 0.3489 0.0785 0.0335 0.0185 66 VAL H CG1 498 C CG2 . VAL A 61 ? 0.2755 0.3685 0.2521 0.0807 0.0334 0.0160 66 VAL H CG2 499 N N . ARG A 62 ? 0.2003 0.2735 0.1334 0.0911 0.0132 -0.0081 67 ARG H N 500 C CA . ARG A 62 ? 0.2003 0.2705 0.1271 0.0908 0.0073 -0.0116 67 ARG H CA 501 C C . ARG A 62 ? 0.2223 0.2932 0.1661 0.0765 0.0055 -0.0100 67 ARG H C 502 O O . ARG A 62 ? 0.1922 0.2574 0.1449 0.0672 0.0007 -0.0144 67 ARG H O 503 C CB . ARG A 62 ? 0.1996 0.2580 0.1111 0.0961 -0.0046 -0.0232 67 ARG H CB 504 C CG . ARG A 62 ? 0.2485 0.3026 0.1386 0.1120 -0.0033 -0.0257 67 ARG H CG 505 C CD . ARG A 62 ? 0.2855 0.3243 0.1587 0.1168 -0.0171 -0.0376 67 ARG H CD 506 N NE . ARG A 62 ? 0.2755 0.3095 0.1406 0.1176 -0.0261 -0.0411 67 ARG H NE 507 C CZ . ARG A 62 ? 0.3124 0.3320 0.1643 0.1216 -0.0388 -0.0494 67 ARG H CZ 508 N NH1 . ARG A 62 ? 0.3217 0.3298 0.1674 0.1249 -0.0432 -0.0543 67 ARG H NH1 509 N NH2 . ARG A 62 ? 0.3399 0.3558 0.1894 0.1208 -0.0470 -0.0512 67 ARG H NH2 510 N N . ILE A 63 ? 0.1567 0.2335 0.1033 0.0756 0.0097 -0.0035 68 ILE H N 511 C CA . ILE A 63 ? 0.1667 0.2443 0.1280 0.0639 0.0107 0.0002 68 ILE H CA 512 C C . ILE A 63 ? 0.1780 0.2549 0.1373 0.0638 0.0054 -0.0026 68 ILE H C 513 O O . ILE A 63 ? 0.1837 0.2620 0.1308 0.0730 0.0039 -0.0033 68 ILE H O 514 C CB . ILE A 63 ? 0.2042 0.2887 0.1723 0.0622 0.0204 0.0118 68 ILE H CB 515 C CG1 . ILE A 63 ? 0.2297 0.3180 0.1994 0.0656 0.0259 0.0161 68 ILE H CG1 516 C CG2 . ILE A 63 ? 0.2009 0.2821 0.1822 0.0500 0.0209 0.0151 68 ILE H CG2 517 C CD1 . ILE A 63 ? 0.3071 0.4032 0.2851 0.0641 0.0347 0.0290 68 ILE H CD1 518 N N . GLY A 64 ? 0.1639 0.2383 0.1348 0.0539 0.0026 -0.0041 69 GLY H N 519 C CA . GLY A 64 ? 0.1644 0.2396 0.1373 0.0532 -0.0023 -0.0060 69 GLY H CA 520 C C . GLY A 64 ? 0.1539 0.2248 0.1242 0.0542 -0.0134 -0.0151 69 GLY H C 521 O O . GLY A 64 ? 0.1874 0.2600 0.1585 0.0556 -0.0190 -0.0166 69 GLY H O 522 N N . LYS A 65 ? 0.1621 0.2271 0.1301 0.0531 -0.0177 -0.0209 70 LYS H N 523 C CA . LYS A 65 ? 0.1693 0.2283 0.1329 0.0544 -0.0298 -0.0293 70 LYS H CA 524 C C . LYS A 65 ? 0.1765 0.2343 0.1562 0.0434 -0.0353 -0.0318 70 LYS H C 525 O O . LYS A 65 ? 0.1831 0.2417 0.1750 0.0347 -0.0293 -0.0286 70 LYS H O 526 C CB . LYS A 65 ? 0.1773 0.2287 0.1292 0.0591 -0.0328 -0.0347 70 LYS H CB 527 C CG . LYS A 65 ? 0.2082 0.2592 0.1403 0.0732 -0.0303 -0.0341 70 LYS H CG 528 C CD . LYS A 65 ? 0.2463 0.2882 0.1648 0.0797 -0.0346 -0.0405 70 LYS H CD 529 C CE . LYS A 65 ? 0.2195 0.2498 0.1298 0.0804 -0.0501 -0.0500 70 LYS H CE 530 N NZ . LYS A 65 ? 0.2379 0.2674 0.1400 0.0857 -0.0570 -0.0509 70 LYS H NZ 531 N N . HIS A 66 ? 0.1980 0.2530 0.1770 0.0443 -0.0471 -0.0372 71 HIS H N 532 C CA . HIS A 66 ? 0.1869 0.2409 0.1815 0.0345 -0.0541 -0.0396 71 HIS H CA 533 C C . HIS A 66 ? 0.2339 0.2778 0.2205 0.0356 -0.0675 -0.0477 71 HIS H C 534 O O . HIS A 66 ? 0.2248 0.2627 0.2154 0.0292 -0.0696 -0.0506 71 HIS H O 535 C CB . HIS A 66 ? 0.2013 0.2635 0.2078 0.0331 -0.0566 -0.0365 71 HIS H CB 536 C CG . HIS A 66 ? 0.1928 0.2569 0.2187 0.0233 -0.0623 -0.0370 71 HIS H CG 537 N ND1 . HIS A 66 ? 0.1728 0.2380 0.2123 0.0141 -0.0546 -0.0340 71 HIS H ND1 538 C CD2 . HIS A 66 ? 0.2377 0.3024 0.2720 0.0212 -0.0752 -0.0395 71 HIS H CD2 539 C CE1 . HIS A 66 ? 0.1908 0.2587 0.2468 0.0071 -0.0610 -0.0341 71 HIS H CE1 540 N NE2 . HIS A 66 ? 0.2254 0.2937 0.2801 0.0108 -0.0739 -0.0372 71 HIS H NE2 541 N N . SER A 67 ? 0.2446 0.2846 0.2180 0.0440 -0.0773 -0.0513 72 SER H N 542 C CA . SER A 67 ? 0.2297 0.2566 0.1901 0.0471 -0.0911 -0.0593 72 SER H CA 543 C C . SER A 67 ? 0.2745 0.2937 0.2202 0.0519 -0.0863 -0.0622 72 SER H C 544 O O . SER A 67 ? 0.3145 0.3377 0.2515 0.0590 -0.0750 -0.0585 72 SER H O 545 C CB . SER A 67 ? 0.2754 0.2966 0.2195 0.0572 -0.1005 -0.0618 72 SER H CB 546 O OG . SER A 67 ? 0.3260 0.3300 0.2583 0.0590 -0.1074 -0.0663 72 SER H OG 547 N N . ARG A 68 ? 0.2589 0.2670 0.2047 0.0473 -0.0927 -0.0665 73 ARG H N 548 C CA . ARG A 68 ? 0.2827 0.2824 0.2158 0.0522 -0.0883 -0.0687 73 ARG H CA 549 C C . ARG A 68 ? 0.3179 0.3096 0.2279 0.0670 -0.0886 -0.0705 73 ARG H C 550 O O . ARG A 68 ? 0.3349 0.3298 0.2336 0.0760 -0.0797 -0.0692 73 ARG H O 551 C CB . ARG A 68 ? 0.2709 0.2596 0.2109 0.0434 -0.0932 -0.0706 73 ARG H CB 552 C CG . ARG A 68 ? 0.3213 0.3015 0.2501 0.0485 -0.0895 -0.0726 73 ARG H CG 553 C CD . ARG A 68 ? 0.3710 0.3414 0.3071 0.0393 -0.0939 -0.0733 73 ARG H CD 554 N NE . ARG A 68 ? 0.3354 0.2964 0.2690 0.0387 -0.1045 -0.0748 73 ARG H NE 555 C CZ . ARG A 68 ? 0.4036 0.3510 0.3220 0.0466 -0.1104 -0.0780 73 ARG H CZ 556 N NH1 . ARG A 68 ? 0.4021 0.3450 0.3073 0.0561 -0.1060 -0.0798 73 ARG H NH1 557 N NH2 . ARG A 68 ? 0.4074 0.3457 0.3243 0.0454 -0.1210 -0.0793 73 ARG H NH2 558 N N . THR A 69 ? 0.2953 0.2769 0.1988 0.0695 -0.0983 -0.0727 74 THR H N 559 C CA . THR A 69 ? 0.3610 0.3305 0.2419 0.0832 -0.0996 -0.0751 74 THR H CA 560 C C . THR A 69 ? 0.3532 0.3248 0.2213 0.0934 -0.0984 -0.0734 74 THR H C 561 O O . THR A 69 ? 0.4532 0.4178 0.3017 0.1066 -0.0951 -0.0739 74 THR H O 562 C CB . THR A 69 ? 0.3339 0.2859 0.2106 0.0816 -0.1119 -0.0791 74 THR H CB 563 O OG1 . THR A 69 ? 0.3923 0.3437 0.2777 0.0751 -0.1217 -0.0789 74 THR H OG1 564 C CG2 . THR A 69 ? 0.3746 0.3229 0.2617 0.0724 -0.1127 -0.0800 74 THR H CG2 565 N N A ARG A 70 ? 0.3505 0.3317 0.2300 0.0878 -0.1007 -0.0710 75 ARG H N 566 N N B ARG A 70 ? 0.3503 0.3314 0.2295 0.0880 -0.1006 -0.0710 75 ARG H N 567 C CA A ARG A 70 ? 0.3954 0.3778 0.2639 0.0964 -0.1006 -0.0690 75 ARG H CA 568 C CA B ARG A 70 ? 0.3957 0.3772 0.2632 0.0969 -0.1008 -0.0693 75 ARG H CA 569 C C A ARG A 70 ? 0.3549 0.3479 0.2142 0.1057 -0.0861 -0.0641 75 ARG H C 570 C C B ARG A 70 ? 0.3535 0.3468 0.2134 0.1053 -0.0865 -0.0640 75 ARG H C 571 O O A ARG A 70 ? 0.3268 0.3312 0.1947 0.1022 -0.0770 -0.0610 75 ARG H O 572 O O B ARG A 70 ? 0.3472 0.3531 0.2174 0.1009 -0.0778 -0.0607 75 ARG H O 573 C CB A ARG A 70 ? 0.4022 0.3934 0.2880 0.0877 -0.1070 -0.0669 75 ARG H CB 574 C CB B ARG A 70 ? 0.4143 0.4022 0.2977 0.0884 -0.1088 -0.0677 75 ARG H CB 575 C CG A ARG A 70 ? 0.4499 0.4397 0.3248 0.0956 -0.1095 -0.0653 75 ARG H CG 576 C CG B ARG A 70 ? 0.4806 0.4593 0.3751 0.0788 -0.1222 -0.0708 75 ARG H CG 577 C CD A ARG A 70 ? 0.3773 0.3830 0.2696 0.0900 -0.1089 -0.0604 75 ARG H CD 578 C CD B ARG A 70 ? 0.5206 0.4787 0.3963 0.0857 -0.1296 -0.0757 75 ARG H CD 579 N NE A ARG A 70 ? 0.4035 0.4090 0.2824 0.0994 -0.1073 -0.0578 75 ARG H NE 580 N NE B ARG A 70 ? 0.5651 0.5143 0.4488 0.0784 -0.1439 -0.0772 75 ARG H NE 581 C CZ A ARG A 70 ? 0.3449 0.3640 0.2327 0.0988 -0.1032 -0.0523 75 ARG H CZ 582 C CZ B ARG A 70 ? 0.5452 0.4867 0.4215 0.0823 -0.1532 -0.0780 75 ARG H CZ 583 N NH1 A ARG A 70 ? 0.3302 0.3647 0.2408 0.0900 -0.1003 -0.0489 75 ARG H NH1 584 N NH1 B ARG A 70 ? 0.5556 0.4966 0.4154 0.0936 -0.1491 -0.0775 75 ARG H NH1 585 N NH2 A ARG A 70 ? 0.2967 0.3131 0.1705 0.1075 -0.1018 -0.0501 75 ARG H NH2 586 N NH2 B ARG A 70 ? 0.5439 0.4781 0.4296 0.0750 -0.1663 -0.0787 75 ARG H NH2 587 N N . TYR A 71 ? 0.3787 0.3674 0.2205 0.1174 -0.0838 -0.0626 76 TYR H N 588 C CA . TYR A 71 ? 0.3078 0.3085 0.1445 0.1245 -0.0699 -0.0555 76 TYR H CA 589 C C . TYR A 71 ? 0.2912 0.3025 0.1388 0.1191 -0.0716 -0.0518 76 TYR H C 590 O O . TYR A 71 ? 0.3566 0.3613 0.1989 0.1214 -0.0797 -0.0532 76 TYR H O 591 C CB . TYR A 71 ? 0.3629 0.3548 0.1771 0.1397 -0.0649 -0.0541 76 TYR H CB 592 C CG . TYR A 71 ? 0.3308 0.3364 0.1440 0.1448 -0.0506 -0.0450 76 TYR H CG 593 C CD1 . TYR A 71 ? 0.3678 0.3875 0.1907 0.1425 -0.0374 -0.0386 76 TYR H CD1 594 C CD2 . TYR A 71 ? 0.4026 0.4070 0.2073 0.1503 -0.0505 -0.0422 76 TYR H CD2 595 C CE1 . TYR A 71 ? 0.3593 0.3914 0.1847 0.1452 -0.0245 -0.0288 76 TYR H CE1 596 C CE2 . TYR A 71 ? 0.4088 0.4253 0.2146 0.1536 -0.0374 -0.0329 76 TYR H CE2 597 C CZ . TYR A 71 ? 0.3833 0.4138 0.2004 0.1505 -0.0244 -0.0259 76 TYR H CZ 598 O OH . TYR A 71 ? 0.4015 0.4435 0.2228 0.1521 -0.0119 -0.0155 76 TYR H OH 599 N N . GLU A 72 ? 0.2771 0.3042 0.1402 0.1121 -0.0646 -0.0469 77 GLU H N 600 C CA . GLU A 72 ? 0.2595 0.2967 0.1395 0.1048 -0.0657 -0.0427 77 GLU H CA 601 C C . GLU A 72 ? 0.2768 0.3205 0.1489 0.1122 -0.0555 -0.0351 77 GLU H C 602 O O . GLU A 72 ? 0.2514 0.3060 0.1354 0.1079 -0.0427 -0.0273 77 GLU H O 603 C CB . GLU A 72 ? 0.2297 0.2759 0.1369 0.0904 -0.0603 -0.0400 77 GLU H CB 604 C CG . GLU A 72 ? 0.2381 0.2771 0.1530 0.0830 -0.0722 -0.0473 77 GLU H CG 605 C CD . GLU A 72 ? 0.2581 0.3037 0.1965 0.0697 -0.0663 -0.0448 77 GLU H CD 606 O OE1 . GLU A 72 ? 0.2215 0.2673 0.1598 0.0684 -0.0574 -0.0434 77 GLU H OE1 607 O OE2 . GLU A 72 ? 0.2097 0.2598 0.1665 0.0609 -0.0707 -0.0441 77 GLU H OE2 608 N N . ARG A 73 A 0.2846 0.3188 0.1381 0.1218 -0.0610 -0.0372 77 ARG H N 609 C CA . ARG A 73 A 0.3008 0.3373 0.1436 0.1299 -0.0528 -0.0308 77 ARG H CA 610 C C . ARG A 73 A 0.2962 0.3465 0.1534 0.1244 -0.0495 -0.0239 77 ARG H C 611 O O . ARG A 73 A 0.2828 0.3357 0.1568 0.1163 -0.0582 -0.0260 77 ARG H O 612 C CB . ARG A 73 A 0.3360 0.3570 0.1623 0.1373 -0.0623 -0.0356 77 ARG H CB 613 C CG . ARG A 73 A 0.3778 0.3976 0.1901 0.1467 -0.0549 -0.0302 77 ARG H CG 614 C CD . ARG A 73 A 0.4148 0.4155 0.2060 0.1561 -0.0636 -0.0360 77 ARG H CD 615 N NE . ARG A 73 A 0.4267 0.4180 0.2222 0.1503 -0.0812 -0.0432 77 ARG H NE 616 C CZ . ARG A 73 A 0.4248 0.4140 0.2222 0.1488 -0.0902 -0.0433 77 ARG H CZ 617 N NH1 . ARG A 73 A 0.4440 0.4387 0.2372 0.1529 -0.0833 -0.0373 77 ARG H NH1 618 N NH2 . ARG A 73 A 0.4612 0.4429 0.2659 0.1426 -0.1062 -0.0488 77 ARG H NH2 619 N N . ASN A 74 ? 0.2744 0.3325 0.1302 0.1270 -0.0353 -0.0150 78 ASN H N 620 C CA . ASN A 74 ? 0.2686 0.3367 0.1400 0.1207 -0.0288 -0.0073 78 ASN H CA 621 C C . ASN A 74 ? 0.2526 0.3283 0.1503 0.1070 -0.0245 -0.0054 78 ASN H C 622 O O . ASN A 74 ? 0.2566 0.3385 0.1674 0.1015 -0.0204 0.0000 78 ASN H O 623 C CB . ASN A 74 ? 0.2896 0.3557 0.1605 0.1222 -0.0395 -0.0090 78 ASN H CB 624 C CG . ASN A 74 ? 0.3275 0.3835 0.1757 0.1334 -0.0415 -0.0097 78 ASN H CG 625 O OD1 . ASN A 74 ? 0.3529 0.4024 0.1862 0.1406 -0.0354 -0.0099 78 ASN H OD1 626 N ND2 . ASN A 74 ? 0.2944 0.3482 0.1433 0.1339 -0.0494 -0.0102 78 ASN H ND2 627 N N . ILE A 75 ? 0.2156 0.2892 0.1194 0.1021 -0.0258 -0.0101 79 ILE H N 628 C CA . ILE A 75 ? 0.2135 0.2917 0.1396 0.0895 -0.0224 -0.0089 79 ILE H CA 629 C C . ILE A 75 ? 0.2151 0.2938 0.1420 0.0876 -0.0138 -0.0069 79 ILE H C 630 O O . ILE A 75 ? 0.2023 0.2858 0.1385 0.0825 -0.0043 0.0002 79 ILE H O 631 C CB . ILE A 75 ? 0.1877 0.2630 0.1252 0.0827 -0.0340 -0.0164 79 ILE H CB 632 C CG1 . ILE A 75 ? 0.2286 0.3057 0.1701 0.0837 -0.0426 -0.0169 79 ILE H CG1 633 C CG2 . ILE A 75 ? 0.1999 0.2784 0.1577 0.0705 -0.0291 -0.0150 79 ILE H CG2 634 C CD1 . ILE A 75 ? 0.2895 0.3650 0.2437 0.0776 -0.0549 -0.0229 79 ILE H CD1 635 N N . GLU A 76 ? 0.2148 0.2874 0.1317 0.0919 -0.0178 -0.0129 80 GLU H N 636 C CA . GLU A 76 ? 0.2505 0.3241 0.1691 0.0907 -0.0100 -0.0108 80 GLU H CA 637 C C . GLU A 76 ? 0.2166 0.2948 0.1238 0.1001 0.0006 -0.0030 80 GLU H C 638 O O . GLU A 76 ? 0.2750 0.3524 0.1669 0.1098 0.0005 -0.0016 80 GLU H O 639 C CB . GLU A 76 ? 0.1965 0.2616 0.1086 0.0923 -0.0175 -0.0196 80 GLU H CB 640 C CG . GLU A 76 ? 0.2215 0.2789 0.1090 0.1064 -0.0218 -0.0241 80 GLU H CG 641 C CD . GLU A 76 ? 0.2737 0.3217 0.1544 0.1081 -0.0279 -0.0320 80 GLU H CD 642 O OE1 . GLU A 76 ? 0.2792 0.3295 0.1602 0.1101 -0.0197 -0.0295 80 GLU H OE1 643 O OE2 . GLU A 76 ? 0.2726 0.3107 0.1485 0.1073 -0.0415 -0.0404 80 GLU H OE2 644 N N . LYS A 77 ? 0.2420 0.3165 0.1357 0.1304 0.0166 0.0202 81 LYS H N 645 C CA . LYS A 77 ? 0.2630 0.3448 0.1568 0.1319 0.0259 0.0343 81 LYS H CA 646 C C . LYS A 77 ? 0.2856 0.3735 0.1849 0.1281 0.0257 0.0301 81 LYS H C 647 O O . LYS A 77 ? 0.2542 0.3347 0.1600 0.1184 0.0239 0.0232 81 LYS H O 648 C CB . LYS A 77 ? 0.2576 0.3285 0.1559 0.1223 0.0354 0.0513 81 LYS H CB 649 C CG . LYS A 77 ? 0.2875 0.3502 0.1815 0.1259 0.0353 0.0568 81 LYS H CG 650 C CD . LYS A 77 ? 0.3619 0.4373 0.2477 0.1401 0.0365 0.0587 81 LYS H CD 651 C CE . LYS A 77 ? 0.3741 0.4413 0.2549 0.1439 0.0356 0.0619 81 LYS H CE 652 N NZ . LYS A 77 ? 0.4317 0.5116 0.3028 0.1588 0.0370 0.0634 81 LYS H NZ 653 N N . ILE A 78 ? 0.2630 0.3649 0.1602 0.1365 0.0277 0.0340 82 ILE H N 654 C CA . ILE A 78 ? 0.2559 0.3650 0.1568 0.1352 0.0262 0.0295 82 ILE H CA 655 C C . ILE A 78 ? 0.2434 0.3589 0.1500 0.1308 0.0375 0.0450 82 ILE H C 656 O O . ILE A 78 ? 0.2910 0.4148 0.1953 0.1371 0.0438 0.0569 82 ILE H O 657 C CB . ILE A 78 ? 0.2760 0.3977 0.1705 0.1493 0.0169 0.0190 82 ILE H CB 658 C CG1 . ILE A 78 ? 0.2826 0.3979 0.1755 0.1516 0.0045 0.0037 82 ILE H CG1 659 C CG2 . ILE A 78 ? 0.2458 0.3741 0.1429 0.1486 0.0149 0.0145 82 ILE H CG2 660 C CD1 . ILE A 78 ? 0.2990 0.4234 0.1884 0.1619 -0.0066 -0.0093 82 ILE H CD1 661 N N . SER A 79 ? 0.2647 0.3765 0.1802 0.1197 0.0400 0.0449 83 SER H N 662 C CA . SER A 79 ? 0.2954 0.4124 0.2204 0.1128 0.0499 0.0589 83 SER H CA 663 C C . SER A 79 ? 0.2864 0.4149 0.2145 0.1143 0.0489 0.0545 83 SER H C 664 O O . SER A 79 ? 0.2941 0.4199 0.2213 0.1143 0.0414 0.0407 83 SER H O 665 C CB . SER A 79 ? 0.3485 0.4513 0.2847 0.0972 0.0546 0.0647 83 SER H CB 666 O OG . SER A 79 ? 0.3509 0.4417 0.2840 0.0958 0.0553 0.0697 83 SER H OG 667 N N . MET A 80 ? 0.3379 0.4791 0.2705 0.1155 0.0562 0.0665 84 MET H N 668 C CA . MET A 80 ? 0.3140 0.4671 0.2505 0.1164 0.0563 0.0639 84 MET H CA 669 C C . MET A 80 ? 0.2469 0.3957 0.1995 0.1013 0.0616 0.0687 84 MET H C 670 O O . MET A 80 ? 0.2494 0.3894 0.2114 0.0909 0.0672 0.0786 84 MET H O 671 C CB . MET A 80 ? 0.2936 0.4657 0.2265 0.1272 0.0610 0.0733 84 MET H CB 672 C CG . MET A 80 ? 0.2990 0.4784 0.2167 0.1441 0.0548 0.0674 84 MET H CG 673 S SD . MET A 80 ? 0.5215 0.7257 0.4351 0.1580 0.0614 0.0797 84 MET H SD 674 C CE . MET A 80 ? 0.4761 0.6768 0.4014 0.1476 0.0749 0.1016 84 MET H CE 675 N N . LEU A 81 ? 0.2356 0.3900 0.1919 0.1005 0.0590 0.0612 85 LEU H N 676 C CA . LEU A 81 ? 0.2077 0.3603 0.1801 0.0876 0.0627 0.0636 85 LEU H CA 677 C C . LEU A 81 ? 0.2367 0.4043 0.2200 0.0852 0.0706 0.0762 85 LEU H C 678 O O . LEU A 81 ? 0.2808 0.4638 0.2585 0.0951 0.0709 0.0765 85 LEU H O 679 C CB . LEU A 81 ? 0.2205 0.3713 0.1931 0.0881 0.0556 0.0488 85 LEU H CB 680 C CG . LEU A 81 ? 0.2814 0.4160 0.2509 0.0858 0.0483 0.0363 85 LEU H CG 681 C CD1 . LEU A 81 ? 0.3559 0.4845 0.3108 0.0947 0.0422 0.0298 85 LEU H CD1 682 C CD2 . LEU A 81 ? 0.3075 0.4415 0.2801 0.0866 0.0420 0.0241 85 LEU H CD2 683 N N . GLU A 82 ? 0.2247 0.3876 0.2245 0.0719 0.0762 0.0860 86 GLU H N 684 C CA . GLU A 82 ? 0.2358 0.4118 0.2503 0.0669 0.0830 0.0968 86 GLU H CA 685 C C . GLU A 82 ? 0.2237 0.4064 0.2487 0.0624 0.0808 0.0891 86 GLU H C 686 O O . GLU A 82 ? 0.2026 0.4022 0.2302 0.0671 0.0831 0.0906 86 GLU H O 687 C CB . GLU A 82 ? 0.3014 0.4682 0.3316 0.0542 0.0884 0.1098 86 GLU H CB 688 C CG . GLU A 82 ? 0.3548 0.5331 0.4047 0.0462 0.0944 0.1198 86 GLU H CG 689 C CD . GLU A 82 ? 0.5151 0.6832 0.5801 0.0352 0.0988 0.1328 86 GLU H CD 690 O OE1 . GLU A 82 ? 0.5611 0.7208 0.6173 0.0392 0.1002 0.1389 86 GLU H OE1 691 O OE2 . GLU A 82 ? 0.5656 0.7340 0.6521 0.0228 0.1002 0.1360 86 GLU H OE2 692 N N . LYS A 83 ? 0.2010 0.3716 0.2317 0.0546 0.0762 0.0807 87 LYS H N 693 C CA . LYS A 83 ? 0.1670 0.3436 0.2093 0.0503 0.0735 0.0736 87 LYS H CA 694 C C . LYS A 83 ? 0.1406 0.3044 0.1816 0.0477 0.0667 0.0618 87 LYS H C 695 O O . LYS A 83 ? 0.1821 0.3315 0.2233 0.0417 0.0659 0.0626 87 LYS H O 696 C CB . LYS A 83 ? 0.1885 0.3699 0.2544 0.0372 0.0782 0.0828 87 LYS H CB 697 C CG . LYS A 83 ? 0.2720 0.4651 0.3506 0.0348 0.0759 0.0766 87 LYS H CG 698 C CD . LYS A 83 ? 0.3198 0.5314 0.3912 0.0463 0.0780 0.0762 87 LYS H CD 699 C CE . LYS A 83 ? 0.4559 0.6786 0.5376 0.0462 0.0746 0.0683 87 LYS H CE 700 N NZ . LYS A 83 ? 0.5216 0.7468 0.6287 0.0319 0.0761 0.0727 87 LYS H NZ 701 N N . ILE A 84 ? 0.1510 0.3202 0.1905 0.0529 0.0615 0.0511 88 ILE H N 702 C CA . ILE A 84 ? 0.1337 0.2907 0.1737 0.0505 0.0537 0.0399 88 ILE H CA 703 C C . ILE A 84 ? 0.1253 0.2848 0.1837 0.0403 0.0519 0.0399 88 ILE H C 704 O O . ILE A 84 ? 0.1564 0.3366 0.2261 0.0420 0.0562 0.0436 88 ILE H O 705 C CB . ILE A 84 ? 0.1819 0.3399 0.2087 0.0634 0.0472 0.0274 88 ILE H CB 706 C CG1 . ILE A 84 ? 0.1887 0.3382 0.1974 0.0717 0.0448 0.0237 88 ILE H CG1 707 C CG2 . ILE A 84 ? 0.1540 0.2958 0.1825 0.0588 0.0374 0.0171 88 ILE H CG2 708 C CD1 . ILE A 84 ? 0.2169 0.3672 0.2132 0.0839 0.0374 0.0126 88 ILE H CD1 709 N N . TYR A 85 ? 0.1358 0.2761 0.1973 0.0306 0.0453 0.0354 89 TYR H N 710 C CA . TYR A 85 ? 0.1569 0.2977 0.2333 0.0224 0.0411 0.0326 89 TYR H CA 711 C C . TYR A 85 ? 0.1186 0.2435 0.1857 0.0236 0.0314 0.0214 89 TYR H C 712 O O . TYR A 85 ? 0.1480 0.2544 0.2070 0.0201 0.0279 0.0188 89 TYR H O 713 C CB . TYR A 85 ? 0.1569 0.2912 0.2481 0.0093 0.0425 0.0388 89 TYR H CB 714 C CG . TYR A 85 ? 0.1213 0.2689 0.2243 0.0064 0.0527 0.0524 89 TYR H CG 715 C CD1 . TYR A 85 ? 0.1523 0.3209 0.2758 0.0029 0.0574 0.0585 89 TYR H CD1 716 C CD2 . TYR A 85 ? 0.1885 0.3287 0.2829 0.0076 0.0578 0.0600 89 TYR H CD2 717 C CE1 . TYR A 85 ? 0.2008 0.3770 0.3328 -0.0003 0.0659 0.0711 89 TYR H CE1 718 C CE2 . TYR A 85 ? 0.1952 0.3467 0.2995 0.0054 0.0676 0.0744 89 TYR H CE2 719 C CZ . TYR A 85 ? 0.2012 0.3664 0.3217 0.0011 0.0701 0.0786 89 TYR H CZ 720 O OH . TYR A 85 ? 0.2840 0.4527 0.4097 -0.0011 0.0768 0.0906 89 TYR H OH 721 N N . ILE A 86 ? 0.1128 0.2454 0.1812 0.0289 0.0274 0.0156 90 ILE H N 722 C CA . ILE A 86 ? 0.1021 0.2202 0.1627 0.0303 0.0186 0.0070 90 ILE H CA 723 C C . ILE A 86 ? 0.1121 0.2312 0.1843 0.0232 0.0141 0.0053 90 ILE H C 724 O O . ILE A 86 ? 0.1336 0.2697 0.2210 0.0210 0.0163 0.0078 90 ILE H O 725 C CB . ILE A 86 ? 0.1271 0.2502 0.1800 0.0427 0.0156 0.0011 90 ILE H CB 726 C CG1 . ILE A 86 ? 0.2132 0.3351 0.2541 0.0506 0.0183 0.0006 90 ILE H CG1 727 C CG2 . ILE A 86 ? 0.1568 0.2648 0.2037 0.0440 0.0068 -0.0058 90 ILE H CG2 728 C CD1 . ILE A 86 ? 0.2972 0.4229 0.3308 0.0636 0.0144 -0.0069 90 ILE H CD1 729 N N . HIS A 87 ? 0.1205 0.2229 0.1863 0.0200 0.0080 0.0010 91 HIS H N 730 C CA . HIS A 87 ? 0.0903 0.1942 0.1647 0.0152 0.0026 -0.0020 91 HIS H CA 731 C C . HIS A 87 ? 0.1246 0.2439 0.2054 0.0214 -0.0002 -0.0048 91 HIS H C 732 O O . HIS A 87 ? 0.1242 0.2420 0.1956 0.0305 -0.0022 -0.0075 91 HIS H O 733 C CB . HIS A 87 ? 0.1265 0.2123 0.1892 0.0141 -0.0033 -0.0060 91 HIS H CB 734 C CG . HIS A 87 ? 0.1112 0.1980 0.1811 0.0091 -0.0086 -0.0092 91 HIS H CG 735 N ND1 . HIS A 87 ? 0.1248 0.2227 0.2014 0.0119 -0.0138 -0.0128 91 HIS H ND1 736 C CD2 . HIS A 87 ? 0.1461 0.2252 0.2179 0.0023 -0.0103 -0.0106 91 HIS H CD2 737 C CE1 . HIS A 87 ? 0.1361 0.2334 0.2182 0.0072 -0.0188 -0.0166 91 HIS H CE1 738 N NE2 . HIS A 87 ? 0.1545 0.2401 0.2336 0.0014 -0.0169 -0.0157 91 HIS H NE2 739 N N . PRO A 88 ? 0.1171 0.2514 0.2154 0.0169 -0.0009 -0.0046 92 PRO H N 740 C CA . PRO A 88 ? 0.1299 0.2822 0.2365 0.0232 -0.0033 -0.0073 92 PRO H CA 741 C C . PRO A 88 ? 0.1630 0.3073 0.2589 0.0301 -0.0121 -0.0136 92 PRO H C 742 O O . PRO A 88 ? 0.1661 0.3216 0.2637 0.0386 -0.0144 -0.0161 92 PRO H O 743 C CB . PRO A 88 ? 0.1604 0.3284 0.2904 0.0144 -0.0034 -0.0063 92 PRO H CB 744 C CG . PRO A 88 ? 0.2067 0.3585 0.3366 0.0047 -0.0050 -0.0064 92 PRO H CG 745 C CD . PRO A 88 ? 0.1221 0.2580 0.2355 0.0058 0.0001 -0.0023 92 PRO H CD 746 N N . ARG A 89 ? 0.1171 0.2428 0.2017 0.0274 -0.0165 -0.0154 93 ARG H N 747 C CA . ARG A 89 ? 0.1539 0.2715 0.2273 0.0343 -0.0240 -0.0191 93 ARG H CA 748 C C . ARG A 89 ? 0.1872 0.2840 0.2426 0.0376 -0.0235 -0.0173 93 ARG H C 749 O O . ARG A 89 ? 0.1705 0.2557 0.2152 0.0408 -0.0284 -0.0178 93 ARG H O 750 C CB . ARG A 89 ? 0.1455 0.2621 0.2210 0.0302 -0.0303 -0.0225 93 ARG H CB 751 C CG . ARG A 89 ? 0.1677 0.3052 0.2642 0.0267 -0.0329 -0.0259 93 ARG H CG 752 C CD . ARG A 89 ? 0.1937 0.3303 0.2907 0.0252 -0.0415 -0.0318 93 ARG H CD 753 N NE . ARG A 89 ? 0.2130 0.3461 0.2957 0.0354 -0.0482 -0.0340 93 ARG H NE 754 C CZ . ARG A 89 ? 0.2126 0.3430 0.2882 0.0377 -0.0558 -0.0384 93 ARG H CZ 755 N NH1 . ARG A 89 ? 0.2136 0.3441 0.2954 0.0307 -0.0585 -0.0430 93 ARG H NH1 756 N NH2 . ARG A 89 ? 0.2496 0.3770 0.3113 0.0480 -0.0611 -0.0383 93 ARG H NH2 757 N N . TYR A 90 ? 0.1386 0.2315 0.1914 0.0370 -0.0178 -0.0150 94 TYR H N 758 C CA . TYR A 90 ? 0.1107 0.1867 0.1504 0.0408 -0.0181 -0.0145 94 TYR H CA 759 C C . TYR A 90 ? 0.1607 0.2339 0.1959 0.0508 -0.0235 -0.0168 94 TYR H C 760 O O . TYR A 90 ? 0.1646 0.2509 0.2054 0.0578 -0.0239 -0.0193 94 TYR H O 761 C CB . TYR A 90 ? 0.1423 0.2197 0.1816 0.0411 -0.0122 -0.0134 94 TYR H CB 762 C CG . TYR A 90 ? 0.1410 0.2060 0.1709 0.0475 -0.0137 -0.0154 94 TYR H CG 763 C CD1 . TYR A 90 ? 0.1520 0.1980 0.1740 0.0455 -0.0167 -0.0149 94 TYR H CD1 764 C CD2 . TYR A 90 ? 0.1273 0.2006 0.1573 0.0556 -0.0123 -0.0181 94 TYR H CD2 765 C CE1 . TYR A 90 ? 0.1496 0.1839 0.1667 0.0502 -0.0189 -0.0172 94 TYR H CE1 766 C CE2 . TYR A 90 ? 0.1446 0.2061 0.1675 0.0617 -0.0153 -0.0220 94 TYR H CE2 767 C CZ . TYR A 90 ? 0.1230 0.1645 0.1408 0.0583 -0.0190 -0.0217 94 TYR H CZ 768 O OH . TYR A 90 ? 0.1694 0.1991 0.1838 0.0635 -0.0228 -0.0260 94 TYR H OH 769 N N . ASN A 91 ? 0.1285 0.1848 0.1541 0.0518 -0.0274 -0.0155 95 ASN H N 770 C CA . ASN A 91 ? 0.1737 0.2235 0.1950 0.0610 -0.0332 -0.0162 95 ASN H CA 771 C C . ASN A 91 ? 0.1835 0.2180 0.2003 0.0648 -0.0338 -0.0168 95 ASN H C 772 O O . ASN A 91 ? 0.1911 0.2082 0.2021 0.0623 -0.0348 -0.0133 95 ASN H O 773 C CB . ASN A 91 ? 0.1800 0.2216 0.1944 0.0605 -0.0371 -0.0127 95 ASN H CB 774 C CG . ASN A 91 ? 0.1972 0.2340 0.2080 0.0706 -0.0435 -0.0121 95 ASN H CG 775 O OD1 . ASN A 91 ? 0.2211 0.2549 0.2335 0.0777 -0.0454 -0.0146 95 ASN H OD1 776 N ND2 . ASN A 91 ? 0.2363 0.2720 0.2413 0.0725 -0.0472 -0.0091 95 ASN H ND2 777 N N . TRP A 92 ? 0.1603 0.2024 0.1806 0.0711 -0.0334 -0.0215 96 TRP H N 778 C CA . TRP A 92 ? 0.1917 0.2197 0.2088 0.0761 -0.0359 -0.0245 96 TRP H CA 779 C C . TRP A 92 ? 0.1600 0.1766 0.1757 0.0850 -0.0434 -0.0258 96 TRP H C 780 O O . TRP A 92 ? 0.1964 0.1961 0.2110 0.0880 -0.0472 -0.0277 96 TRP H O 781 C CB . TRP A 92 ? 0.2001 0.2409 0.2196 0.0814 -0.0331 -0.0302 96 TRP H CB 782 C CG . TRP A 92 ? 0.1666 0.2296 0.1914 0.0893 -0.0323 -0.0331 96 TRP H CG 783 C CD1 . TRP A 92 ? 0.2001 0.2846 0.2315 0.0856 -0.0261 -0.0307 96 TRP H CD1 784 C CD2 . TRP A 92 ? 0.1530 0.2189 0.1782 0.1016 -0.0377 -0.0386 96 TRP H CD2 785 N NE1 . TRP A 92 ? 0.1837 0.2870 0.2208 0.0951 -0.0268 -0.0340 96 TRP H NE1 786 C CE2 . TRP A 92 ? 0.1726 0.2629 0.2035 0.1033 -0.0333 -0.0389 96 TRP H CE2 787 C CE3 . TRP A 92 ? 0.1785 0.2257 0.1987 0.1067 -0.0444 -0.0422 96 TRP H CE3 788 C CZ2 . TRP A 92 ? 0.1665 0.2636 0.1965 0.1109 -0.0355 -0.0431 96 TRP H CZ2 789 C CZ3 . TRP A 92 ? 0.2115 0.2648 0.2308 0.1143 -0.0470 -0.0467 96 TRP H CZ3 790 C CH2 . TRP A 92 ? 0.1751 0.2534 0.1986 0.1169 -0.0426 -0.0474 96 TRP H CH2 791 N N . ARG A 93 ? 0.1629 0.1883 0.1798 0.0897 -0.0461 -0.0250 97 ARG H N 792 C CA A ARG A 93 ? 0.2023 0.2172 0.2176 0.0998 -0.0536 -0.0259 97 ARG H CA 793 C CA B ARG A 93 ? 0.2049 0.2201 0.2202 0.0998 -0.0536 -0.0259 97 ARG H CA 794 C C . ARG A 93 ? 0.2214 0.2135 0.2312 0.0963 -0.0562 -0.0182 97 ARG H C 795 O O . ARG A 93 ? 0.2434 0.2181 0.2528 0.1024 -0.0618 -0.0178 97 ARG H O 796 C CB A ARG A 93 ? 0.2066 0.2395 0.2248 0.1063 -0.0558 -0.0275 97 ARG H CB 797 C CB B ARG A 93 ? 0.1790 0.2118 0.1970 0.1060 -0.0558 -0.0271 97 ARG H CB 798 C CG A ARG A 93 ? 0.1796 0.2336 0.2034 0.1094 -0.0521 -0.0340 97 ARG H CG 799 C CG B ARG A 93 ? 0.1914 0.2485 0.2162 0.1080 -0.0517 -0.0329 97 ARG H CG 800 C CD A ARG A 93 ? 0.1776 0.2503 0.2061 0.1126 -0.0530 -0.0351 97 ARG H CD 801 C CD B ARG A 93 ? 0.1991 0.2695 0.2268 0.1130 -0.0542 -0.0343 97 ARG H CD 802 N NE A ARG A 93 ? 0.1739 0.2660 0.2075 0.1160 -0.0489 -0.0401 97 ARG H NE 803 N NE B ARG A 93 ? 0.2579 0.3125 0.2797 0.1205 -0.0600 -0.0356 97 ARG H NE 804 C CZ A ARG A 93 ? 0.2922 0.3828 0.3227 0.1242 -0.0513 -0.0452 97 ARG H CZ 805 C CZ B ARG A 93 ? 0.2160 0.2702 0.2371 0.1270 -0.0610 -0.0417 97 ARG H CZ 806 N NH1 A ARG A 93 ? 0.2528 0.3223 0.2768 0.1291 -0.0579 -0.0460 97 ARG H NH1 807 N NH1 B ARG A 93 ? 0.2596 0.3295 0.2837 0.1274 -0.0560 -0.0463 97 ARG H NH1 808 N NH2 A ARG A 93 ? 0.3596 0.4698 0.3936 0.1275 -0.0470 -0.0488 97 ARG H NH2 809 N NH2 B ARG A 93 ? 0.2226 0.2612 0.2396 0.1334 -0.0670 -0.0427 97 ARG H NH2 810 N N . GLU A 94 A 0.1854 0.1777 0.1915 0.0869 -0.0522 -0.0117 97 GLU H N 811 C CA . GLU A 94 A 0.2040 0.1793 0.2039 0.0850 -0.0536 -0.0025 97 GLU H CA 812 C C . GLU A 94 A 0.2764 0.2402 0.2748 0.0746 -0.0487 0.0027 97 GLU H C 813 O O . GLU A 94 A 0.3154 0.2612 0.3160 0.0738 -0.0502 0.0059 97 GLU H O 814 C CB . GLU A 94 A 0.2503 0.2360 0.2445 0.0862 -0.0545 0.0014 97 GLU H CB 815 C CG . GLU A 94 A 0.3348 0.3050 0.3202 0.0864 -0.0553 0.0122 97 GLU H CG 816 C CD . GLU A 94 A 0.4624 0.4439 0.4397 0.0882 -0.0563 0.0154 97 GLU H CD 817 O OE1 . GLU A 94 A 0.4709 0.4718 0.4517 0.0892 -0.0576 0.0082 97 GLU H OE1 818 O OE2 . GLU A 94 A 0.4197 0.3914 0.3879 0.0889 -0.0558 0.0253 97 GLU H OE2 819 N N . ASN A 95 ? 0.2041 0.1784 0.2006 0.0667 -0.0434 0.0033 98 ASN H N 820 C CA . ASN A 95 ? 0.1984 0.1640 0.1921 0.0580 -0.0387 0.0093 98 ASN H CA 821 C C . ASN A 95 ? 0.1785 0.1524 0.1748 0.0502 -0.0334 0.0053 98 ASN H C 822 O O . ASN A 95 ? 0.2074 0.1787 0.2008 0.0436 -0.0294 0.0093 98 ASN H O 823 C CB . ASN A 95 ? 0.2049 0.1717 0.1897 0.0579 -0.0380 0.0170 98 ASN H CB 824 C CG . ASN A 95 ? 0.2100 0.1953 0.1927 0.0585 -0.0385 0.0123 98 ASN H CG 825 O OD1 . ASN A 95 ? 0.1740 0.1713 0.1637 0.0587 -0.0389 0.0047 98 ASN H OD1 826 N ND2 . ASN A 95 ? 0.1947 0.1833 0.1687 0.0592 -0.0386 0.0166 98 ASN H ND2 827 N N . LEU A 96 ? 0.1781 0.1626 0.1794 0.0519 -0.0331 -0.0021 99 LEU H N 828 C CA . LEU A 96 ? 0.1539 0.1467 0.1577 0.0456 -0.0281 -0.0050 99 LEU H CA 829 C C . LEU A 96 ? 0.1746 0.1760 0.1762 0.0400 -0.0253 -0.0032 99 LEU H C 830 O O . LEU A 96 ? 0.1520 0.1539 0.1537 0.0337 -0.0212 -0.0031 99 LEU H O 831 C CB . LEU A 96 ? 0.1778 0.1589 0.1823 0.0411 -0.0261 -0.0043 99 LEU H CB 832 C CG . LEU A 96 ? 0.3016 0.2823 0.3102 0.0445 -0.0271 -0.0107 99 LEU H CG 833 C CD1 . LEU A 96 ? 0.2534 0.2365 0.2639 0.0544 -0.0321 -0.0156 99 LEU H CD1 834 C CD2 . LEU A 96 ? 0.2271 0.1934 0.2382 0.0411 -0.0280 -0.0102 99 LEU H CD2 835 N N . ASP A 97 ? 0.1443 0.1525 0.1443 0.0430 -0.0283 -0.0027 100 ASP H N 836 C CA . ASP A 97 ? 0.1431 0.1606 0.1428 0.0387 -0.0274 -0.0037 100 ASP H CA 837 C C . ASP A 97 ? 0.1202 0.1489 0.1290 0.0341 -0.0241 -0.0077 100 ASP H C 838 O O . ASP A 97 ? 0.1556 0.1927 0.1711 0.0372 -0.0239 -0.0101 100 ASP H O 839 C CB . ASP A 97 ? 0.1468 0.1721 0.1449 0.0443 -0.0328 -0.0044 100 ASP H CB 840 C CG . ASP A 97 ? 0.1678 0.1995 0.1632 0.0412 -0.0340 -0.0060 100 ASP H CG 841 O OD1 . ASP A 97 ? 0.1747 0.2020 0.1670 0.0357 -0.0305 -0.0052 100 ASP H OD1 842 O OD2 . ASP A 97 ? 0.2219 0.2638 0.2185 0.0454 -0.0391 -0.0091 100 ASP H OD2 843 N N . ARG A 98 ? 0.1153 0.1440 0.1243 0.0273 -0.0214 -0.0079 101 ARG H N 844 C CA . ARG A 98 ? 0.1124 0.1491 0.1305 0.0221 -0.0178 -0.0098 101 ARG H CA 845 C C . ARG A 98 ? 0.1288 0.1638 0.1481 0.0228 -0.0136 -0.0088 101 ARG H C 846 O O . ARG A 98 ? 0.1368 0.1827 0.1635 0.0239 -0.0113 -0.0094 101 ARG H O 847 C CB . ARG A 98 ? 0.1460 0.1984 0.1752 0.0222 -0.0200 -0.0126 101 ARG H CB 848 C CG . ARG A 98 ? 0.2109 0.2664 0.2386 0.0233 -0.0260 -0.0154 101 ARG H CG 849 C CD . ARG A 98 ? 0.2034 0.2759 0.2450 0.0235 -0.0294 -0.0193 101 ARG H CD 850 N NE . ARG A 98 ? 0.2313 0.3074 0.2692 0.0280 -0.0368 -0.0228 101 ARG H NE 851 C CZ . ARG A 98 ? 0.2578 0.3362 0.2906 0.0364 -0.0409 -0.0225 101 ARG H CZ 852 N NH1 . ARG A 98 ? 0.1980 0.2746 0.2298 0.0411 -0.0387 -0.0197 101 ARG H NH1 853 N NH2 . ARG A 98 ? 0.3323 0.4147 0.3604 0.0412 -0.0478 -0.0254 101 ARG H NH2 854 N N . ASP A 99 ? 0.1429 0.1657 0.1554 0.0229 -0.0127 -0.0074 102 ASP H N 855 C CA . ASP A 99 ? 0.1255 0.1459 0.1380 0.0250 -0.0105 -0.0082 102 ASP H CA 856 C C . ASP A 99 ? 0.1459 0.1692 0.1604 0.0203 -0.0057 -0.0073 102 ASP H C 857 O O . ASP A 99 ? 0.1380 0.1530 0.1489 0.0173 -0.0043 -0.0067 102 ASP H O 858 C CB . ASP A 99 ? 0.1293 0.1357 0.1368 0.0263 -0.0125 -0.0075 102 ASP H CB 859 C CG . ASP A 99 ? 0.1518 0.1558 0.1602 0.0303 -0.0128 -0.0107 102 ASP H CG 860 O OD1 . ASP A 99 ? 0.1410 0.1554 0.1515 0.0342 -0.0114 -0.0132 102 ASP H OD1 861 O OD2 . ASP A 99 ? 0.1757 0.1683 0.1833 0.0299 -0.0147 -0.0108 102 ASP H OD2 862 N N . ILE A 100 ? 0.1157 0.1511 0.1370 0.0197 -0.0030 -0.0067 103 ILE H N 863 C CA . ILE A 100 ? 0.1103 0.1475 0.1346 0.0149 0.0016 -0.0041 103 ILE H CA 864 C C . ILE A 100 ? 0.1138 0.1652 0.1448 0.0172 0.0058 -0.0016 103 ILE H C 865 O O . ILE A 100 ? 0.1144 0.1773 0.1517 0.0196 0.0053 -0.0019 103 ILE H O 866 C CB . ILE A 100 ? 0.1202 0.1553 0.1485 0.0079 0.0006 -0.0040 103 ILE H CB 867 C CG1 . ILE A 100 ? 0.1157 0.1476 0.1462 0.0032 0.0044 -0.0014 103 ILE H CG1 868 C CG2 . ILE A 100 ? 0.1455 0.1920 0.1842 0.0066 -0.0016 -0.0049 103 ILE H CG2 869 C CD1 . ILE A 100 ? 0.1286 0.1546 0.1611 -0.0023 0.0020 -0.0035 103 ILE H CD1 870 N N . ALA A 101 ? 0.0982 0.1500 0.1274 0.0173 0.0104 0.0015 104 ALA H N 871 C CA . ALA A 101 ? 0.1004 0.1668 0.1347 0.0200 0.0160 0.0062 104 ALA H CA 872 C C . ALA A 101 ? 0.1413 0.2046 0.1758 0.0162 0.0209 0.0118 104 ALA H C 873 O O . ALA A 101 ? 0.1495 0.2003 0.1769 0.0150 0.0194 0.0102 104 ALA H O 874 C CB . ALA A 101 ? 0.1428 0.2159 0.1701 0.0306 0.0161 0.0034 104 ALA H CB 875 N N . LEU A 102 ? 0.1370 0.2122 0.1807 0.0144 0.0268 0.0192 105 LEU H N 876 C CA . LEU A 102 ? 0.1514 0.2246 0.1955 0.0122 0.0322 0.0268 105 LEU H CA 877 C C . LEU A 102 ? 0.1685 0.2559 0.2077 0.0210 0.0387 0.0325 105 LEU H C 878 O O . LEU A 102 ? 0.1591 0.2623 0.2013 0.0261 0.0407 0.0329 105 LEU H O 879 C CB . LEU A 102 ? 0.1160 0.1899 0.1767 0.0022 0.0343 0.0327 105 LEU H CB 880 C CG . LEU A 102 ? 0.1606 0.2195 0.2244 -0.0053 0.0280 0.0269 105 LEU H CG 881 C CD1 . LEU A 102 ? 0.1786 0.2419 0.2622 -0.0140 0.0275 0.0293 105 LEU H CD1 882 C CD2 . LEU A 102 ? 0.1642 0.2083 0.2200 -0.0059 0.0281 0.0277 105 LEU H CD2 883 N N . MET A 103 ? 0.1605 0.2436 0.1916 0.0239 0.0418 0.0369 106 MET H N 884 C CA . MET A 103 ? 0.1729 0.2705 0.1976 0.0332 0.0485 0.0438 106 MET H CA 885 C C . MET A 103 ? 0.1507 0.2464 0.1799 0.0290 0.0551 0.0563 106 MET H C 886 O O . MET A 103 ? 0.1677 0.2475 0.1935 0.0256 0.0526 0.0558 106 MET H O 887 C CB . MET A 103 ? 0.2394 0.3347 0.2467 0.0446 0.0445 0.0357 106 MET H CB 888 C CG . MET A 103 ? 0.3240 0.4203 0.3283 0.0497 0.0377 0.0239 106 MET H CG 889 S SD . MET A 103 ? 0.3083 0.3960 0.2975 0.0596 0.0300 0.0119 106 MET H SD 890 C CE . MET A 103 ? 0.2817 0.3482 0.2723 0.0490 0.0263 0.0106 106 MET H CE 891 N N . LYS A 104 ? 0.1519 0.2639 0.1898 0.0292 0.0638 0.0683 107 LYS H N 892 C CA . LYS A 104 ? 0.1883 0.2986 0.2305 0.0262 0.0710 0.0827 107 LYS H CA 893 C C . LYS A 104 ? 0.1892 0.3059 0.2134 0.0394 0.0736 0.0863 107 LYS H C 894 O O . LYS A 104 ? 0.1945 0.3258 0.2117 0.0488 0.0739 0.0840 107 LYS H O 895 C CB . LYS A 104 ? 0.2228 0.3416 0.2853 0.0176 0.0756 0.0924 107 LYS H CB 896 C CG . LYS A 104 ? 0.2793 0.3893 0.3483 0.0126 0.0794 0.1049 107 LYS H CG 897 C CD . LYS A 104 ? 0.3106 0.4286 0.4006 0.0041 0.0830 0.1132 107 LYS H CD 898 C CE . LYS A 104 ? 0.4496 0.5539 0.5493 -0.0029 0.0850 0.1237 107 LYS H CE 899 N NZ . LYS A 104 ? 0.5468 0.6604 0.6659 -0.0095 0.0896 0.1336 107 LYS H NZ 900 N N . LEU A 105 ? 0.1784 0.2833 0.1950 0.0408 0.0741 0.0909 108 LEU H N 901 C CA . LEU A 105 ? 0.1898 0.3002 0.1898 0.0539 0.0749 0.0935 108 LEU H CA 902 C C . LEU A 105 ? 0.2185 0.3392 0.2249 0.0550 0.0817 0.1077 108 LEU H C 903 O O . LEU A 105 ? 0.2295 0.3460 0.2531 0.0440 0.0855 0.1171 108 LEU H O 904 C CB . LEU A 105 ? 0.2129 0.3079 0.2026 0.0560 0.0724 0.0927 108 LEU H CB 905 C CG . LEU A 105 ? 0.1943 0.2760 0.1801 0.0530 0.0647 0.0788 108 LEU H CG 906 C CD1 . LEU A 105 ? 0.2509 0.3197 0.2261 0.0570 0.0612 0.0772 108 LEU H CD1 907 C CD2 . LEU A 105 ? 0.2258 0.3159 0.2040 0.0602 0.0590 0.0645 108 LEU H CD2 908 N N . LYS A 106 ? 0.2276 0.3617 0.2210 0.0687 0.0827 0.1090 109 LYS H N 909 C CA . LYS A 106 ? 0.2313 0.3771 0.2295 0.0715 0.0900 0.1235 109 LYS H CA 910 C C . LYS A 106 ? 0.2462 0.3798 0.2485 0.0673 0.0936 0.1354 109 LYS H C 911 O O . LYS A 106 ? 0.2703 0.4064 0.2862 0.0614 0.0999 0.1487 109 LYS H O 912 C CB . LYS A 106 ? 0.2958 0.4589 0.2778 0.0888 0.0895 0.1218 109 LYS H CB 913 C CG . LYS A 106 ? 0.2975 0.4747 0.2780 0.0932 0.0868 0.1128 109 LYS H CG 914 C CD . LYS A 106 ? 0.3251 0.5217 0.2936 0.1095 0.0878 0.1149 109 LYS H CD 915 C CE . LYS A 106 ? 0.3259 0.5359 0.2932 0.1142 0.0846 0.1060 109 LYS H CE 916 N NZ . LYS A 106 ? 0.3664 0.5964 0.3222 0.1307 0.0855 0.1087 109 LYS H NZ 917 N N . LYS A 107 ? 0.2683 0.3884 0.2594 0.0706 0.0893 0.1302 110 LYS H N 918 C CA . LYS A 107 ? 0.2814 0.3883 0.2738 0.0685 0.0915 0.1397 110 LYS H CA 919 C C . LYS A 107 ? 0.2725 0.3586 0.2639 0.0618 0.0856 0.1316 110 LYS H C 920 O O . LYS A 107 ? 0.2771 0.3619 0.2593 0.0645 0.0799 0.1186 110 LYS H O 921 C CB . LYS A 107 ? 0.3445 0.4601 0.3202 0.0845 0.0927 0.1433 110 LYS H CB 922 C CG . LYS A 107 ? 0.5008 0.6375 0.4770 0.0925 0.0993 0.1533 110 LYS H CG 923 C CD . LYS A 107 ? 0.6285 0.7799 0.5849 0.1117 0.0968 0.1477 110 LYS H CD 924 C CE . LYS A 107 ? 0.7155 0.8607 0.6608 0.1203 0.0967 0.1514 110 LYS H CE 925 N NZ . LYS A 107 ? 0.7426 0.8732 0.6787 0.1209 0.0882 0.1374 110 LYS H NZ 926 N N . PRO A 108 ? 0.2855 0.3549 0.2868 0.0531 0.0865 0.1391 111 PRO H N 927 C CA . PRO A 108 ? 0.3204 0.3696 0.3203 0.0480 0.0805 0.1317 111 PRO H CA 928 C C . PRO A 108 ? 0.3316 0.3794 0.3105 0.0607 0.0764 0.1247 111 PRO H C 929 O O . PRO A 108 ? 0.3546 0.4109 0.3230 0.0720 0.0786 0.1296 111 PRO H O 930 C CB . PRO A 108 ? 0.3348 0.3680 0.3490 0.0389 0.0820 0.1419 111 PRO H CB 931 C CG . PRO A 108 ? 0.4005 0.4458 0.4172 0.0432 0.0893 0.1557 111 PRO H CG 932 C CD . PRO A 108 ? 0.3390 0.4067 0.3544 0.0475 0.0924 0.1542 111 PRO H CD 933 N N . VAL A 109 ? 0.2726 0.3106 0.2459 0.0594 0.0702 0.1134 112 VAL H N 934 C CA . VAL A 109 ? 0.2829 0.3192 0.2380 0.0708 0.0649 0.1054 112 VAL H CA 935 C C . VAL A 109 ? 0.3099 0.3273 0.2661 0.0690 0.0627 0.1092 112 VAL H C 936 O O . VAL A 109 ? 0.3170 0.3186 0.2866 0.0577 0.0622 0.1115 112 VAL H O 937 C CB . VAL A 109 ? 0.3413 0.3782 0.2922 0.0706 0.0571 0.0875 112 VAL H CB 938 C CG1 . VAL A 109 ? 0.3246 0.3455 0.2900 0.0566 0.0524 0.0799 112 VAL H CG1 939 C CG2 . VAL A 109 ? 0.3521 0.3910 0.2875 0.0826 0.0503 0.0772 112 VAL H CG2 940 N N . ALA A 110 ? 0.2669 0.2862 0.2098 0.0807 0.0609 0.1090 113 ALA H N 941 C CA . ALA A 110 ? 0.2614 0.2640 0.2037 0.0811 0.0579 0.1112 113 ALA H CA 942 C C . ALA A 110 ? 0.2585 0.2508 0.1985 0.0802 0.0494 0.0973 113 ALA H C 943 O O . ALA A 110 ? 0.2790 0.2811 0.2105 0.0863 0.0440 0.0839 113 ALA H O 944 C CB . ALA A 110 ? 0.3232 0.3333 0.2527 0.0944 0.0587 0.1147 113 ALA H CB 945 N N . PHE A 111 ? 0.2497 0.2240 0.2016 0.0709 0.0469 0.0959 114 PHE H N 946 C CA . PHE A 111 ? 0.2490 0.2165 0.2027 0.0686 0.0385 0.0794 114 PHE H CA 947 C C . PHE A 111 ? 0.2627 0.2303 0.2040 0.0811 0.0343 0.0765 114 PHE H C 948 O O . PHE A 111 ? 0.3072 0.2725 0.2409 0.0896 0.0374 0.0890 114 PHE H O 949 C CB . PHE A 111 ? 0.2628 0.2126 0.2313 0.0572 0.0366 0.0778 114 PHE H CB 950 C CG . PHE A 111 ? 0.2533 0.2036 0.2353 0.0449 0.0389 0.0781 114 PHE H CG 951 C CD1 . PHE A 111 ? 0.2374 0.2033 0.2177 0.0442 0.0416 0.0768 114 PHE H CD1 952 C CD2 . PHE A 111 ? 0.2738 0.2092 0.2706 0.0351 0.0375 0.0784 114 PHE H CD2 953 C CE1 . PHE A 111 ? 0.2557 0.2233 0.2488 0.0337 0.0432 0.0766 114 PHE H CE1 954 C CE2 . PHE A 111 ? 0.2409 0.1782 0.2508 0.0244 0.0385 0.0776 114 PHE H CE2 955 C CZ . PHE A 111 ? 0.2484 0.2022 0.2564 0.0238 0.0416 0.0772 114 PHE H CZ 956 N N . SER A 112 ? 0.2549 0.2260 0.1948 0.0824 0.0274 0.0608 115 SER H N 957 C CA . SER A 112 ? 0.2471 0.2213 0.1777 0.0939 0.0221 0.0554 115 SER H CA 958 C C . SER A 112 ? 0.2134 0.1861 0.1511 0.0894 0.0156 0.0398 115 SER H C 959 O O . SER A 112 ? 0.2143 0.1822 0.1621 0.0783 0.0158 0.0350 115 SER H O 960 C CB . SER A 112 ? 0.2399 0.2317 0.1575 0.1056 0.0210 0.0533 115 SER H CB 961 O OG . SER A 112 ? 0.2111 0.2122 0.1331 0.1011 0.0170 0.0394 115 SER H OG 962 N N . ASP A 113 ? 0.2096 0.1882 0.1424 0.0985 0.0100 0.0320 116 ASP H N 963 C CA . ASP A 113 ? 0.1904 0.1720 0.1315 0.0944 0.0048 0.0177 116 ASP H CA 964 C C . ASP A 113 ? 0.1998 0.1900 0.1472 0.0864 0.0040 0.0093 116 ASP H C 965 O O . ASP A 113 ? 0.1995 0.1895 0.1560 0.0791 0.0023 0.0012 116 ASP H O 966 C CB . ASP A 113 ? 0.2167 0.2073 0.1536 0.1058 -0.0014 0.0103 116 ASP H CB 967 C CG . ASP A 113 ? 0.3265 0.3073 0.2597 0.1134 -0.0022 0.0158 116 ASP H CG 968 O OD1 . ASP A 113 ? 0.2619 0.2270 0.1989 0.1083 0.0010 0.0224 116 ASP H OD1 969 O OD2 . ASP A 113 ? 0.3201 0.3089 0.2473 0.1244 -0.0067 0.0122 116 ASP H OD2 970 N N . TYR A 114 ? 0.1948 0.1928 0.1367 0.0886 0.0055 0.0117 117 TYR H N 971 C CA . TYR A 114 ? 0.1662 0.1725 0.1130 0.0837 0.0034 0.0031 117 TYR H CA 972 C C . TYR A 114 ? 0.1914 0.1939 0.1413 0.0750 0.0086 0.0088 117 TYR H C 973 O O . TYR A 114 ? 0.1959 0.2027 0.1503 0.0702 0.0073 0.0028 117 TYR H O 974 C CB . TYR A 114 ? 0.1817 0.2015 0.1203 0.0949 -0.0010 -0.0021 117 TYR H CB 975 C CG . TYR A 114 ? 0.1977 0.2223 0.1322 0.1055 -0.0064 -0.0065 117 TYR H CG 976 C CD1 . TYR A 114 ? 0.2060 0.2341 0.1509 0.1031 -0.0122 -0.0179 117 TYR H CD1 977 C CD2 . TYR A 114 ? 0.2217 0.2479 0.1427 0.1179 -0.0052 0.0018 117 TYR H CD2 978 C CE1 . TYR A 114 ? 0.2270 0.2611 0.1699 0.1128 -0.0175 -0.0225 117 TYR H CE1 979 C CE2 . TYR A 114 ? 0.2397 0.2703 0.1566 0.1275 -0.0106 -0.0025 117 TYR H CE2 980 C CZ . TYR A 114 ? 0.2418 0.2762 0.1698 0.1234 -0.0169 -0.0151 117 TYR H CZ 981 O OH . TYR A 114 ? 0.2656 0.3047 0.1904 0.1295 -0.0220 -0.0199 117 TYR H OH 982 N N . ILE A 115 ? 0.2075 0.2016 0.1564 0.0729 0.0142 0.0205 118 ILE H N 983 C CA . ILE A 115 ? 0.1895 0.1824 0.1420 0.0660 0.0194 0.0274 118 ILE H CA 984 C C . ILE A 115 ? 0.2001 0.1792 0.1613 0.0570 0.0221 0.0333 118 ILE H C 985 O O . ILE A 115 ? 0.2020 0.1728 0.1621 0.0596 0.0243 0.0422 118 ILE H O 986 C CB . ILE A 115 ? 0.1810 0.1823 0.1244 0.0741 0.0242 0.0380 118 ILE H CB 987 C CG1 . ILE A 115 ? 0.1988 0.2146 0.1330 0.0842 0.0202 0.0298 118 ILE H CG1 988 C CG2 . ILE A 115 ? 0.1980 0.1998 0.1480 0.0664 0.0304 0.0462 118 ILE H CG2 989 C CD1 . ILE A 115 ? 0.2311 0.2584 0.1541 0.0944 0.0250 0.0390 118 ILE H CD1 990 N N . HIS A 116 ? 0.1699 0.1460 0.1399 0.0472 0.0214 0.0282 119 HIS H N 991 C CA . HIS A 116 ? 0.1831 0.1465 0.1620 0.0394 0.0218 0.0299 119 HIS H CA 992 C C . HIS A 116 ? 0.1453 0.1099 0.1315 0.0304 0.0214 0.0253 119 HIS H C 993 O O . HIS A 116 ? 0.1745 0.1458 0.1595 0.0296 0.0191 0.0174 119 HIS H O 994 C CB . HIS A 116 ? 0.1999 0.1562 0.1786 0.0416 0.0176 0.0231 119 HIS H CB 995 C CG . HIS A 116 ? 0.2074 0.1491 0.1930 0.0375 0.0171 0.0252 119 HIS H CG 996 N ND1 . HIS A 116 ? 0.2432 0.1745 0.2283 0.0419 0.0177 0.0330 119 HIS H ND1 997 C CD2 . HIS A 116 ? 0.2282 0.1635 0.2217 0.0302 0.0152 0.0201 119 HIS H CD2 998 C CE1 . HIS A 116 ? 0.2810 0.1988 0.2747 0.0369 0.0158 0.0318 119 HIS H CE1 999 N NE2 . HIS A 116 ? 0.2552 0.1760 0.2538 0.0300 0.0140 0.0234 119 HIS H NE2 1000 N N . PRO A 117 ? 0.1508 0.1087 0.1459 0.0234 0.0231 0.0301 120 PRO H N 1001 C CA . PRO A 117 ? 0.1568 0.1179 0.1583 0.0160 0.0222 0.0256 120 PRO H CA 1002 C C . PRO A 117 ? 0.1743 0.1309 0.1773 0.0129 0.0177 0.0154 120 PRO H C 1003 O O . PRO A 117 ? 0.1748 0.1232 0.1778 0.0144 0.0154 0.0125 120 PRO H O 1004 C CB . PRO A 117 ? 0.2118 0.1684 0.2243 0.0100 0.0249 0.0338 120 PRO H CB 1005 C CG . PRO A 117 ? 0.2764 0.2215 0.2902 0.0123 0.0256 0.0404 120 PRO H CG 1006 C CD . PRO A 117 ? 0.1941 0.1431 0.1949 0.0222 0.0261 0.0409 120 PRO H CD 1007 N N . VAL A 118 ? 0.1504 0.1132 0.1542 0.0095 0.0166 0.0106 121 VAL H N 1008 C CA . VAL A 118 ? 0.1497 0.1109 0.1543 0.0067 0.0133 0.0026 121 VAL H CA 1009 C C . VAL A 118 ? 0.1489 0.1050 0.1619 0.0011 0.0115 0.0021 121 VAL H C 1010 O O . VAL A 118 ? 0.1732 0.1302 0.1931 -0.0022 0.0134 0.0080 121 VAL H O 1011 C CB . VAL A 118 ? 0.1460 0.1158 0.1472 0.0066 0.0130 -0.0010 121 VAL H CB 1012 C CG1 . VAL A 118 ? 0.1346 0.1090 0.1394 0.0033 0.0137 0.0015 121 VAL H CG1 1013 C CG2 . VAL A 118 ? 0.1565 0.1263 0.1561 0.0058 0.0108 -0.0074 121 VAL H CG2 1014 N N . CYS A 119 ? 0.1269 0.0788 0.1401 0.0004 0.0078 -0.0052 122 CYS H N 1015 C CA . CYS A 119 ? 0.1302 0.0786 0.1514 -0.0041 0.0042 -0.0087 122 CYS H CA 1016 C C . CYS A 119 ? 0.1411 0.0986 0.1617 -0.0065 0.0034 -0.0109 122 CYS H C 1017 O O . CYS A 119 ? 0.1744 0.1383 0.1871 -0.0041 0.0045 -0.0123 122 CYS H O 1018 C CB . CYS A 119 ? 0.1483 0.0900 0.1682 -0.0018 -0.0006 -0.0175 122 CYS H CB 1019 S SG . CYS A 119 ? 0.1754 0.1048 0.1960 0.0024 -0.0013 -0.0168 122 CYS H SG 1020 N N . LEU A 120 ? 0.1637 0.1213 0.1942 -0.0111 0.0010 -0.0112 123 LEU H N 1021 C CA . LEU A 120 ? 0.1864 0.1518 0.2165 -0.0123 -0.0015 -0.0151 123 LEU H CA 1022 C C . LEU A 120 ? 0.1405 0.1026 0.1705 -0.0113 -0.0078 -0.0248 123 LEU H C 1023 O O . LEU A 120 ? 0.1788 0.1322 0.2162 -0.0126 -0.0114 -0.0283 123 LEU H O 1024 C CB . LEU A 120 ? 0.1964 0.1676 0.2380 -0.0170 -0.0007 -0.0105 123 LEU H CB 1025 C CG . LEU A 120 ? 0.2378 0.2147 0.2782 -0.0161 0.0056 -0.0016 123 LEU H CG 1026 C CD1 . LEU A 120 ? 0.3365 0.3222 0.3887 -0.0199 0.0067 0.0024 123 LEU H CD1 1027 C CD2 . LEU A 120 ? 0.2449 0.2262 0.2725 -0.0112 0.0072 -0.0024 123 LEU H CD2 1028 N N . PRO A 121 ? 0.1642 0.1331 0.1853 -0.0082 -0.0096 -0.0292 124 PRO H N 1029 C CA . PRO A 121 ? 0.1734 0.1418 0.1903 -0.0047 -0.0154 -0.0389 124 PRO H CA 1030 C C . PRO A 121 ? 0.2463 0.2142 0.2745 -0.0075 -0.0225 -0.0453 124 PRO H C 1031 O O . PRO A 121 ? 0.2383 0.2114 0.2748 -0.0117 -0.0227 -0.0422 124 PRO H O 1032 C CB . PRO A 121 ? 0.1867 0.1644 0.1907 -0.0004 -0.0137 -0.0384 124 PRO H CB 1033 C CG . PRO A 121 ? 0.1756 0.1575 0.1819 -0.0035 -0.0100 -0.0307 124 PRO H CG 1034 C CD . PRO A 121 ? 0.1607 0.1377 0.1744 -0.0069 -0.0062 -0.0249 124 PRO H CD 1035 N N . ASP A 122 ? 0.2706 0.2329 0.2999 -0.0048 -0.0289 -0.0551 125 ASP H N 1036 C CA . ASP A 122 ? 0.2789 0.2423 0.3167 -0.0053 -0.0381 -0.0652 125 ASP H CA 1037 C C . ASP A 122 ? 0.2493 0.2238 0.2721 0.0021 -0.0410 -0.0711 125 ASP H C 1038 O O . ASP A 122 ? 0.2846 0.2641 0.2918 0.0069 -0.0353 -0.0668 125 ASP H O 1039 C CB . ASP A 122 ? 0.3516 0.3031 0.3968 -0.0042 -0.0449 -0.0746 125 ASP H CB 1040 C CG . ASP A 122 ? 0.4537 0.4034 0.4829 0.0045 -0.0436 -0.0789 125 ASP H CG 1041 O OD1 . ASP A 122 ? 0.5093 0.4532 0.5362 0.0044 -0.0375 -0.0721 125 ASP H OD1 1042 O OD2 . ASP A 122 ? 0.4345 0.3905 0.4526 0.0124 -0.0484 -0.0888 125 ASP H OD2 1043 N N . ARG A 123 ? 0.2114 0.2999 0.3361 -0.0428 -0.0605 -0.0855 126 ARG H N 1044 C CA . ARG A 123 ? 0.2317 0.3319 0.3366 -0.0314 -0.0682 -0.0938 126 ARG H CA 1045 C C . ARG A 123 ? 0.2316 0.3090 0.3094 -0.0226 -0.0665 -0.1012 126 ARG H C 1046 O O . ARG A 123 ? 0.2433 0.3238 0.2988 -0.0093 -0.0641 -0.0980 126 ARG H O 1047 C CB . ARG A 123 ? 0.2246 0.3457 0.3429 -0.0391 -0.0834 -0.1071 126 ARG H CB 1048 C CG . ARG A 123 ? 0.2369 0.3755 0.3344 -0.0262 -0.0924 -0.1136 126 ARG H CG 1049 C CD . ARG A 123 ? 0.3463 0.5076 0.4573 -0.0337 -0.1075 -0.1245 126 ARG H CD 1050 N NE . ARG A 123 ? 0.3836 0.5671 0.5264 -0.0436 -0.1068 -0.1149 126 ARG H NE 1051 C CZ . ARG A 123 ? 0.4425 0.6550 0.5919 -0.0353 -0.1063 -0.1049 126 ARG H CZ 1052 N NH1 . ARG A 123 ? 0.4173 0.6373 0.5433 -0.0172 -0.1071 -0.1023 126 ARG H NH1 1053 N NH2 . ARG A 123 ? 0.4455 0.6783 0.6240 -0.0441 -0.1040 -0.0961 126 ARG H NH2 1054 N N . GLU A 124 ? 0.2629 0.3175 0.3438 -0.0296 -0.0670 -0.1102 127 GLU H N 1055 C CA . GLU A 124 ? 0.2594 0.2954 0.3169 -0.0207 -0.0655 -0.1195 127 GLU H CA 1056 C C . GLU A 124 ? 0.2883 0.3132 0.3320 -0.0108 -0.0521 -0.1063 127 GLU H C 1057 O O . GLU A 124 ? 0.2430 0.2679 0.2640 0.0009 -0.0491 -0.1070 127 GLU H O 1058 C CB . GLU A 124 ? 0.3077 0.3202 0.3744 -0.0297 -0.0695 -0.1330 127 GLU H CB 1059 C CG . GLU A 124 ? 0.3451 0.3644 0.4195 -0.0384 -0.0830 -0.1475 127 GLU H CG 1060 C CD . GLU A 124 ? 0.4026 0.4424 0.5049 -0.0520 -0.0879 -0.1405 127 GLU H CD 1061 O OE1 . GLU A 124 ? 0.4165 0.4494 0.5408 -0.0622 -0.0818 -0.1296 127 GLU H OE1 1062 O OE2 . GLU A 124 ? 0.4342 0.4984 0.5360 -0.0516 -0.0971 -0.1445 127 GLU H OE2 1063 N N . THR A 125 ? 0.2515 0.2687 0.3093 -0.0159 -0.0442 -0.0938 128 THR H N 1064 C CA . THR A 125 ? 0.2671 0.2760 0.3150 -0.0083 -0.0331 -0.0817 128 THR H CA 1065 C C . THR A 125 ? 0.1870 0.2116 0.2224 0.0007 -0.0311 -0.0734 128 THR H C 1066 O O . THR A 125 ? 0.2118 0.2318 0.2305 0.0095 -0.0256 -0.0696 128 THR H O 1067 C CB . THR A 125 ? 0.3371 0.3373 0.4017 -0.0155 -0.0269 -0.0704 128 THR H CB 1068 O OG1 . THR A 125 ? 0.3468 0.3281 0.4217 -0.0225 -0.0287 -0.0770 128 THR H OG1 1069 C CG2 . THR A 125 ? 0.3229 0.3168 0.3776 -0.0081 -0.0174 -0.0592 128 THR H CG2 1070 N N . ALA A 126 ? 0.2329 0.2764 0.2773 -0.0013 -0.0355 -0.0705 129 ALA H N 1071 C CA . ALA A 126 ? 0.2334 0.2900 0.2665 0.0087 -0.0347 -0.0631 129 ALA H CA 1072 C C . ALA A 126 ? 0.2568 0.3162 0.2678 0.0181 -0.0386 -0.0688 129 ALA H C 1073 O O . ALA A 126 ? 0.2720 0.3277 0.2669 0.0271 -0.0331 -0.0608 129 ALA H O 1074 C CB . ALA A 126 ? 0.2935 0.3727 0.3421 0.0064 -0.0399 -0.0608 129 ALA H CB 1075 N N . ALA A 127 A 0.2123 0.2782 0.2220 0.0156 -0.0483 -0.0824 129 ALA H N 1076 C CA . ALA A 127 A 0.2599 0.3318 0.2458 0.0254 -0.0528 -0.0887 129 ALA H CA 1077 C C . ALA A 127 A 0.3090 0.3640 0.2769 0.0315 -0.0433 -0.0876 129 ALA H C 1078 O O . ALA A 127 A 0.3215 0.3800 0.2687 0.0418 -0.0397 -0.0816 129 ALA H O 1079 C CB . ALA A 127 A 0.2873 0.3684 0.2752 0.0208 -0.0661 -0.1065 129 ALA H CB 1080 N N . SER A 128 B 0.2195 0.2572 0.1966 0.0255 -0.0387 -0.0918 129 SER H N 1081 C CA . SER A 128 B 0.2750 0.2998 0.2392 0.0315 -0.0296 -0.0916 129 SER H CA 1082 C C . SER A 128 B 0.2829 0.3052 0.2434 0.0358 -0.0187 -0.0745 129 SER H C 1083 O O . SER A 128 B 0.3369 0.3593 0.2814 0.0435 -0.0121 -0.0707 129 SER H O 1084 C CB . SER A 128 B 0.3378 0.3445 0.3157 0.0250 -0.0279 -0.0992 129 SER H CB 1085 O OG . SER A 128 B 0.5349 0.5392 0.5160 0.0204 -0.0382 -0.1167 129 SER H OG 1086 N N . LEU A 129 C 0.2385 0.2590 0.2140 0.0304 -0.0168 -0.0644 129 LEU H N 1087 C CA . LEU A 129 C 0.1792 0.1933 0.1545 0.0322 -0.0076 -0.0510 129 LEU H CA 1088 C C . LEU A 129 C 0.2176 0.2381 0.1862 0.0370 -0.0070 -0.0398 129 LEU H C 1089 O O . LEU A 129 C 0.2079 0.2222 0.1714 0.0395 -0.0001 -0.0300 129 LEU H O 1090 C CB . LEU A 129 C 0.1945 0.1998 0.1880 0.0245 -0.0052 -0.0474 129 LEU H CB 1091 C CG . LEU A 129 C 0.2479 0.2421 0.2486 0.0212 -0.0042 -0.0550 129 LEU H CG 1092 C CD1 . LEU A 129 C 0.2745 0.2607 0.2903 0.0152 -0.0012 -0.0478 129 LEU H CD1 1093 C CD2 . LEU A 129 C 0.3007 0.2914 0.2895 0.0283 0.0017 -0.0567 129 LEU H CD2 1094 N N . LEU A 130 ? 0.2249 0.2572 0.1950 0.0383 -0.0144 -0.0413 130 LEU H N 1095 C CA . LEU A 130 ? 0.2544 0.2907 0.2191 0.0448 -0.0141 -0.0306 130 LEU H CA 1096 C C . LEU A 130 ? 0.2663 0.3069 0.2099 0.0541 -0.0142 -0.0269 130 LEU H C 1097 O O . LEU A 130 ? 0.2875 0.3417 0.2238 0.0600 -0.0218 -0.0286 130 LEU H O 1098 C CB . LEU A 130 ? 0.3096 0.3601 0.2861 0.0445 -0.0213 -0.0324 130 LEU H CB 1099 C CG . LEU A 130 ? 0.3044 0.3519 0.2988 0.0382 -0.0181 -0.0298 130 LEU H CG 1100 C CD1 . LEU A 130 ? 0.3417 0.4085 0.3490 0.0385 -0.0243 -0.0316 130 LEU H CD1 1101 C CD2 . LEU A 130 ? 0.2943 0.3283 0.2844 0.0418 -0.0108 -0.0196 130 LEU H CD2 1102 N N . GLN A 131 ? 0.2553 0.2864 0.1894 0.0554 -0.0059 -0.0213 131 GLN H N 1103 C CA . GLN A 131 ? 0.2388 0.2744 0.1516 0.0638 -0.0035 -0.0157 131 GLN H CA 1104 C C . GLN A 131 ? 0.2349 0.2590 0.1444 0.0650 0.0057 0.0002 131 GLN H C 1105 O O . GLN A 131 ? 0.2469 0.2604 0.1686 0.0582 0.0115 0.0027 131 GLN H O 1106 C CB . GLN A 131 ? 0.2813 0.3203 0.1842 0.0647 -0.0012 -0.0257 131 GLN H CB 1107 C CG . GLN A 131 ? 0.3484 0.3944 0.2546 0.0623 -0.0109 -0.0437 131 GLN H CG 1108 C CD . GLN A 131 ? 0.3619 0.4108 0.2522 0.0669 -0.0091 -0.0545 131 GLN H CD 1109 O OE1 . GLN A 131 ? 0.4651 0.5226 0.3330 0.0759 -0.0066 -0.0504 131 GLN H OE1 1110 N NE2 . GLN A 131 ? 0.3535 0.3947 0.2541 0.0617 -0.0097 -0.0677 131 GLN H NE2 1111 N N . ALA A 132 ? 0.2950 0.3215 0.1885 0.0731 0.0064 0.0115 132 ALA H N 1112 C CA . ALA A 132 ? 0.2637 0.2774 0.1547 0.0731 0.0150 0.0281 132 ALA H CA 1113 C C . ALA A 132 ? 0.2470 0.2581 0.1409 0.0672 0.0253 0.0297 132 ALA H C 1114 O O . ALA A 132 ? 0.2930 0.3151 0.1772 0.0698 0.0281 0.0235 132 ALA H O 1115 C CB . ALA A 132 ? 0.2600 0.2773 0.1306 0.0835 0.0148 0.0411 132 ALA H CB 1116 N N . GLY A 133 ? 0.2237 0.2215 0.1316 0.0598 0.0305 0.0369 133 GLY H N 1117 C CA . GLY A 133 ? 0.2254 0.2236 0.1410 0.0536 0.0396 0.0392 133 GLY H CA 1118 C C . GLY A 133 ? 0.1991 0.1967 0.1319 0.0470 0.0378 0.0271 133 GLY H C 1119 O O . GLY A 133 ? 0.2179 0.2128 0.1637 0.0405 0.0431 0.0302 133 GLY H O 1120 N N . TYR A 134 ? 0.2153 0.2163 0.1493 0.0484 0.0302 0.0140 134 TYR H N 1121 C CA . TYR A 134 ? 0.1897 0.1883 0.1397 0.0424 0.0283 0.0045 134 TYR H CA 1122 C C . TYR A 134 ? 0.2036 0.1915 0.1667 0.0363 0.0268 0.0089 134 TYR H C 1123 O O . TYR A 134 ? 0.1833 0.1663 0.1444 0.0379 0.0229 0.0119 134 TYR H O 1124 C CB . TYR A 134 ? 0.1880 0.1912 0.1381 0.0436 0.0203 -0.0088 134 TYR H CB 1125 C CG . TYR A 134 ? 0.2015 0.2127 0.1411 0.0484 0.0203 -0.0187 134 TYR H CG 1126 C CD1 . TYR A 134 ? 0.2252 0.2440 0.1472 0.0554 0.0255 -0.0145 134 TYR H CD1 1127 C CD2 . TYR A 134 ? 0.2324 0.2427 0.1789 0.0461 0.0151 -0.0325 134 TYR H CD2 1128 C CE1 . TYR A 134 ? 0.2568 0.2835 0.1661 0.0614 0.0254 -0.0257 134 TYR H CE1 1129 C CE2 . TYR A 134 ? 0.2251 0.2398 0.1609 0.0511 0.0142 -0.0444 134 TYR H CE2 1130 C CZ . TYR A 134 ? 0.2656 0.2892 0.1818 0.0594 0.0193 -0.0418 134 TYR H CZ 1131 O OH . TYR A 134 ? 0.4011 0.4299 0.3035 0.0659 0.0184 -0.0554 134 TYR H OH 1132 N N . LYS A 135 ? 0.1608 0.1460 0.1368 0.0305 0.0295 0.0085 135 LYS H N 1133 C CA . LYS A 135 ? 0.1594 0.1354 0.1453 0.0251 0.0275 0.0116 135 LYS H CA 1134 C C . LYS A 135 ? 0.1419 0.1172 0.1353 0.0230 0.0222 0.0042 135 LYS H C 1135 O O . LYS A 135 ? 0.1682 0.1478 0.1661 0.0225 0.0216 -0.0019 135 LYS H O 1136 C CB . LYS A 135 ? 0.1698 0.1455 0.1661 0.0194 0.0322 0.0168 135 LYS H CB 1137 C CG . LYS A 135 ? 0.1722 0.1480 0.1644 0.0189 0.0385 0.0276 135 LYS H CG 1138 C CD . LYS A 135 ? 0.1787 0.1587 0.1857 0.0118 0.0430 0.0328 135 LYS H CD 1139 C CE . LYS A 135 ? 0.2337 0.2140 0.2392 0.0093 0.0502 0.0459 135 LYS H CE 1140 N NZ . LYS A 135 ? 0.2129 0.2022 0.2369 0.0012 0.0547 0.0510 135 LYS H NZ 1141 N N . GLY A 136 ? 0.1623 0.1313 0.1567 0.0222 0.0190 0.0053 136 GLY H N 1142 C CA . GLY A 136 ? 0.1390 0.1087 0.1401 0.0200 0.0158 0.0009 136 GLY H CA 1143 C C . GLY A 136 ? 0.1664 0.1288 0.1714 0.0162 0.0154 0.0031 136 GLY H C 1144 O O . GLY A 136 ? 0.1741 0.1304 0.1793 0.0140 0.0169 0.0074 136 GLY H O 1145 N N . ARG A 137 ? 0.1410 0.1047 0.1492 0.0150 0.0130 0.0003 137 ARG H N 1146 C CA . ARG A 137 ? 0.1464 0.1052 0.1564 0.0120 0.0110 0.0004 137 ARG H CA 1147 C C . ARG A 137 ? 0.1516 0.1086 0.1558 0.0155 0.0090 -0.0027 137 ARG H C 1148 O O . ARG A 137 ? 0.1567 0.1220 0.1612 0.0177 0.0095 -0.0039 137 ARG H O 1149 C CB . ARG A 137 ? 0.1371 0.1020 0.1548 0.0085 0.0105 0.0008 137 ARG H CB 1150 C CG . ARG A 137 ? 0.1191 0.0828 0.1371 0.0061 0.0068 0.0002 137 ARG H CG 1151 C CD . ARG A 137 ? 0.1212 0.0922 0.1469 0.0045 0.0059 0.0025 137 ARG H CD 1152 N NE . ARG A 137 ? 0.1432 0.1175 0.1784 0.0026 0.0074 0.0048 137 ARG H NE 1153 C CZ . ARG A 137 ? 0.1375 0.1184 0.1814 0.0032 0.0072 0.0071 137 ARG H CZ 1154 N NH1 . ARG A 137 ? 0.1542 0.1364 0.1976 0.0050 0.0053 0.0085 137 ARG H NH1 1155 N NH2 . ARG A 137 ? 0.1426 0.1294 0.1961 0.0028 0.0096 0.0089 137 ARG H NH2 1156 N N . VAL A 138 ? 0.1475 0.0937 0.1471 0.0158 0.0069 -0.0043 138 VAL H N 1157 C CA . VAL A 138 ? 0.1639 0.1073 0.1562 0.0213 0.0054 -0.0090 138 VAL H CA 1158 C C . VAL A 138 ? 0.1971 0.1379 0.1871 0.0182 0.0018 -0.0129 138 VAL H C 1159 O O . VAL A 138 ? 0.2077 0.1422 0.2017 0.0120 -0.0011 -0.0127 138 VAL H O 1160 C CB . VAL A 138 ? 0.1938 0.1235 0.1803 0.0268 0.0050 -0.0097 138 VAL H CB 1161 C CG1 . VAL A 138 ? 0.2427 0.1707 0.2216 0.0352 0.0043 -0.0159 138 VAL H CG1 1162 C CG2 . VAL A 138 ? 0.2206 0.1551 0.2080 0.0303 0.0074 -0.0047 138 VAL H CG2 1163 N N . THR A 139 ? 0.1574 0.1055 0.1412 0.0223 0.0018 -0.0162 139 THR H N 1164 C CA . THR A 139 ? 0.1564 0.1048 0.1344 0.0209 -0.0023 -0.0204 139 THR H CA 1165 C C . THR A 139 ? 0.2026 0.1486 0.1673 0.0293 -0.0024 -0.0281 139 THR H C 1166 O O . THR A 139 ? 0.1911 0.1437 0.1539 0.0364 0.0023 -0.0277 139 THR H O 1167 C CB . THR A 139 ? 0.1937 0.1572 0.1750 0.0184 -0.0014 -0.0150 139 THR H CB 1168 O OG1 . THR A 139 ? 0.1819 0.1559 0.1654 0.0215 0.0043 -0.0109 139 THR H OG1 1169 C CG2 . THR A 139 ? 0.1659 0.1302 0.1591 0.0117 -0.0025 -0.0099 139 THR H CG2 1170 N N . GLY A 140 ? 0.1887 0.1268 0.1447 0.0290 -0.0082 -0.0359 140 GLY H N 1171 C CA . GLY A 140 ? 0.2076 0.1434 0.1484 0.0387 -0.0081 -0.0453 140 GLY H CA 1172 C C . GLY A 140 ? 0.2305 0.1544 0.1604 0.0377 -0.0165 -0.0569 140 GLY H C 1173 O O . GLY A 140 ? 0.2317 0.1479 0.1688 0.0280 -0.0232 -0.0574 140 GLY H O 1174 N N . TRP A 141 ? 0.2066 0.1714 0.1920 0.0385 -0.0339 -0.0609 141 TRP H N 1175 C CA . TRP A 141 ? 0.1906 0.1403 0.1652 0.0393 -0.0462 -0.0689 141 TRP H CA 1176 C C . TRP A 141 ? 0.2071 0.1366 0.1790 0.0407 -0.0533 -0.0747 141 TRP H C 1177 O O . TRP A 141 ? 0.2417 0.1540 0.1993 0.0444 -0.0625 -0.0841 141 TRP H O 1178 C CB . TRP A 141 ? 0.2155 0.1649 0.1703 0.0498 -0.0437 -0.0758 141 TRP H CB 1179 C CG . TRP A 141 ? 0.2346 0.2009 0.1898 0.0491 -0.0385 -0.0707 141 TRP H CG 1180 C CD1 . TRP A 141 ? 0.2514 0.2213 0.2073 0.0439 -0.0468 -0.0694 141 TRP H CD1 1181 C CD2 . TRP A 141 ? 0.2019 0.1835 0.1575 0.0541 -0.0242 -0.0659 141 TRP H CD2 1182 N NE1 . TRP A 141 ? 0.2391 0.2253 0.1949 0.0463 -0.0376 -0.0637 141 TRP H NE1 1183 C CE2 . TRP A 141 ? 0.1974 0.1901 0.1531 0.0522 -0.0236 -0.0616 141 TRP H CE2 1184 C CE3 . TRP A 141 ? 0.2202 0.2075 0.1782 0.0595 -0.0122 -0.0640 141 TRP H CE3 1185 C CZ2 . TRP A 141 ? 0.2113 0.2184 0.1678 0.0558 -0.0108 -0.0561 141 TRP H CZ2 1186 C CZ3 . TRP A 141 ? 0.2202 0.2226 0.1823 0.0591 -0.0007 -0.0557 141 TRP H CZ3 1187 C CH2 . TRP A 141 ? 0.2326 0.2433 0.1923 0.0590 0.0003 -0.0537 141 TRP H CH2 1188 N N . GLY A 142 ? 0.2127 0.1429 0.1964 0.0385 -0.0492 -0.0694 142 GLY H N 1189 C CA . GLY A 142 ? 0.2471 0.1587 0.2295 0.0407 -0.0544 -0.0733 142 GLY H CA 1190 C C . GLY A 142 ? 0.2667 0.1641 0.2569 0.0310 -0.0675 -0.0733 142 GLY H C 1191 O O . GLY A 142 ? 0.2551 0.1583 0.2525 0.0225 -0.0734 -0.0702 142 GLY H O 1192 N N . ASN A 143 ? 0.2743 0.1538 0.2647 0.0322 -0.0717 -0.0755 143 ASN H N 1193 C CA . ASN A 143 ? 0.2943 0.1602 0.2932 0.0228 -0.0831 -0.0741 143 ASN H CA 1194 C C . ASN A 143 ? 0.2751 0.1496 0.2966 0.0100 -0.0863 -0.0637 143 ASN H C 1195 O O . ASN A 143 ? 0.2774 0.1675 0.3091 0.0089 -0.0764 -0.0537 143 ASN H O 1196 C CB . ASN A 143 ? 0.3267 0.1779 0.3250 0.0263 -0.0823 -0.0738 143 ASN H CB 1197 C CG . ASN A 143 ? 0.4617 0.3039 0.4395 0.0375 -0.0793 -0.0820 143 ASN H CG 1198 O OD1 . ASN A 143 ? 0.4791 0.3248 0.4424 0.0424 -0.0785 -0.0876 143 ASN H OD1 1199 N ND2 . ASN A 143 ? 0.5437 0.3740 0.5204 0.0419 -0.0772 -0.0818 143 ASN H ND2 1200 N N . LEU A 144 ? 0.2664 0.1352 0.2954 0.0007 -0.0977 -0.0631 144 LEU H N 1201 C CA . LEU A 144 ? 0.2749 0.1526 0.3281 -0.0119 -0.1007 -0.0513 144 LEU H CA 1202 C C . LEU A 144 ? 0.2897 0.1580 0.3565 -0.0160 -0.1005 -0.0433 144 LEU H C 1203 O O . LEU A 144 ? 0.3351 0.2121 0.4222 -0.0241 -0.0986 -0.0307 144 LEU H O 1204 C CB . LEU A 144 ? 0.2548 0.1356 0.3127 -0.0196 -0.1115 -0.0513 144 LEU H CB 1205 C CG . LEU A 144 ? 0.2813 0.1742 0.3283 -0.0165 -0.1121 -0.0565 144 LEU H CG 1206 C CD1 . LEU A 144 ? 0.2969 0.1891 0.3455 -0.0225 -0.1243 -0.0576 144 LEU H CD1 1207 C CD2 . LEU A 144 ? 0.2668 0.1849 0.3253 -0.0180 -0.1002 -0.0451 144 LEU H CD2 1208 N N . LYS A 145 ? 0.3333 0.1845 0.3883 -0.0097 -0.1016 -0.0498 145 LYS H N 1209 C CA . LYS A 145 ? 0.4101 0.2510 0.4754 -0.0120 -0.1012 -0.0431 145 LYS H CA 1210 C C . LYS A 145 ? 0.3414 0.1711 0.3916 -0.0003 -0.0955 -0.0491 145 LYS H C 1211 O O . LYS A 145 ? 0.3381 0.1644 0.3693 0.0086 -0.0943 -0.0595 145 LYS H O 1212 C CB . LYS A 145 ? 0.4444 0.2735 0.5167 -0.0200 -0.1120 -0.0431 145 LYS H CB 1213 C CG . LYS A 145 ? 0.4840 0.3262 0.5758 -0.0316 -0.1172 -0.0344 145 LYS H CG 1214 C CD . LYS A 145 ? 0.4991 0.3301 0.6013 -0.0396 -0.1274 -0.0328 145 LYS H CD 1215 C CE . LYS A 145 ? 0.5037 0.3508 0.6280 -0.0504 -0.1315 -0.0222 145 LYS H CE 1216 N NZ . LYS A 145 ? 0.4802 0.3169 0.6168 -0.0585 -0.1420 -0.0202 145 LYS H NZ 1217 N N . GLU A 146 ? 0.3425 0.1679 0.4014 0.0002 -0.0913 -0.0412 146 GLU H N 1218 C CA . GLU A 146 ? 0.4004 0.2167 0.4479 0.0113 -0.0857 -0.0449 146 GLU H CA 1219 C C . GLU A 146 ? 0.4346 0.2323 0.4672 0.0154 -0.0909 -0.0556 146 GLU H C 1220 O O . GLU A 146 ? 0.4832 0.2776 0.4994 0.0264 -0.0863 -0.0631 146 GLU H O 1221 C CB . GLU A 146 ? 0.4003 0.2141 0.4605 0.0104 -0.0817 -0.0334 146 GLU H CB 1222 C CG . GLU A 146 ? 0.4202 0.2259 0.4705 0.0221 -0.0762 -0.0358 146 GLU H CG 1223 C CD . GLU A 146 ? 0.3671 0.1709 0.4289 0.0219 -0.0725 -0.0236 146 GLU H CD 1224 O OE1 . GLU A 146 ? 0.3084 0.1239 0.3829 0.0161 -0.0702 -0.0125 146 GLU H OE1 1225 O OE2 . GLU A 146 ? 0.4225 0.2129 0.4797 0.0282 -0.0711 -0.0244 146 GLU H OE2 1226 N N . THR A 147 ? 0.3809 0.1673 0.4201 0.0066 -0.1001 -0.0556 147 THR H N 1227 C CA . THR A 147 ? 0.5143 0.2803 0.5395 0.0092 -0.1064 -0.0658 147 THR H CA 1228 C C . THR A 147 ? 0.5970 0.3612 0.6245 -0.0004 -0.1182 -0.0694 147 THR H C 1229 O O . THR A 147 ? 0.7036 0.4697 0.7162 0.0029 -0.1213 -0.0780 147 THR H O 1230 C CB . THR A 147 ? 0.6385 0.3864 0.6690 0.0091 -0.1064 -0.0625 147 THR H CB 1231 O OG1 . THR A 147 ? 0.7400 0.4923 0.7935 -0.0023 -0.1089 -0.0505 147 THR H OG1 1232 C CG2 . THR A 147 ? 0.6280 0.3760 0.6530 0.0208 -0.0953 -0.0602 147 THR H CG2 1233 N N . GLY A 155 ? 0.6133 0.4392 0.6286 -0.0158 -0.1436 -0.0803 150 GLY H N 1234 C CA . GLY A 155 ? 0.6037 0.4219 0.5978 -0.0025 -0.1344 -0.0877 150 GLY H CA 1235 C C . GLY A 155 ? 0.5170 0.3525 0.5045 0.0048 -0.1235 -0.0872 150 GLY H C 1236 O O . GLY A 155 ? 0.4181 0.2613 0.4131 0.0069 -0.1137 -0.0820 150 GLY H O 1237 N N . GLN A 156 ? 0.5276 0.3686 0.5004 0.0089 -0.1253 -0.0925 151 GLN H N 1238 C CA . GLN A 156 ? 0.4832 0.3406 0.4488 0.0163 -0.1149 -0.0922 151 GLN H CA 1239 C C . GLN A 156 ? 0.4483 0.3220 0.4217 0.0097 -0.1196 -0.0885 151 GLN H C 1240 O O . GLN A 156 ? 0.4565 0.3271 0.4294 0.0045 -0.1309 -0.0901 151 GLN H O 1241 C CB . GLN A 156 ? 0.5421 0.3932 0.4811 0.0303 -0.1088 -0.1005 151 GLN H CB 1242 C CG . GLN A 156 ? 0.6697 0.5108 0.6037 0.0380 -0.1006 -0.1018 151 GLN H CG 1243 C CD . GLN A 156 ? 0.7422 0.5716 0.6521 0.0496 -0.0980 -0.1094 151 GLN H CD 1244 O OE1 . GLN A 156 ? 0.8193 0.6415 0.7150 0.0508 -0.1056 -0.1152 151 GLN H OE1 1245 N NE2 . GLN A 156 ? 0.7714 0.5990 0.6769 0.0585 -0.0872 -0.1089 151 GLN H NE2 1246 N N . PRO A 157 ? 0.3582 0.2500 0.3398 0.0098 -0.1112 -0.0832 152 PRO H N 1247 C CA . PRO A 157 ? 0.3398 0.2498 0.3330 0.0028 -0.1149 -0.0773 152 PRO H CA 1248 C C . PRO A 157 ? 0.3517 0.2668 0.3255 0.0098 -0.1164 -0.0827 152 PRO H C 1249 O O . PRO A 157 ? 0.3381 0.2479 0.2898 0.0219 -0.1092 -0.0895 152 PRO H O 1250 C CB . PRO A 157 ? 0.3207 0.2501 0.3262 0.0035 -0.0985 -0.0667 152 PRO H CB 1251 C CG . PRO A 157 ? 0.2861 0.2085 0.2753 0.0151 -0.0881 -0.0729 152 PRO H CG 1252 C CD . PRO A 157 ? 0.3204 0.2173 0.3020 0.0163 -0.0978 -0.0818 152 PRO H CD 1253 N N . SER A 158 ? 0.2793 0.2064 0.2627 0.0027 -0.1246 -0.0779 153 SER H N 1254 C CA . SER A 158 ? 0.2907 0.2259 0.2574 0.0093 -0.1256 -0.0809 153 SER H CA 1255 C C . SER A 158 ? 0.2584 0.2127 0.2231 0.0166 -0.1097 -0.0757 153 SER H C 1256 O O . SER A 158 ? 0.2980 0.2535 0.2413 0.0277 -0.1042 -0.0805 153 SER H O 1257 C CB . SER A 158 ? 0.3410 0.2857 0.3213 -0.0005 -0.1380 -0.0751 153 SER H CB 1258 O OG . SER A 158 ? 0.4260 0.3823 0.3925 0.0060 -0.1380 -0.0758 153 SER H OG 1259 N N . VAL A 159 ? 0.2220 0.1914 0.2094 0.0108 -0.0990 -0.0634 154 VAL H N 1260 C CA . VAL A 159 ? 0.2162 0.2032 0.2040 0.0166 -0.0811 -0.0562 154 VAL H CA 1261 C C . VAL A 159 ? 0.1956 0.1845 0.1944 0.0154 -0.0683 -0.0508 154 VAL H C 1262 O O . VAL A 159 ? 0.2189 0.1983 0.2276 0.0096 -0.0727 -0.0505 154 VAL H O 1263 C CB . VAL A 159 ? 0.1999 0.2076 0.2020 0.0120 -0.0795 -0.0449 154 VAL H CB 1264 C CG1 . VAL A 159 ? 0.2420 0.2499 0.2355 0.0122 -0.0944 -0.0489 154 VAL H CG1 1265 C CG2 . VAL A 159 ? 0.2499 0.2651 0.2794 0.0008 -0.0798 -0.0336 154 VAL H CG2 1266 N N . LEU A 160 ? 0.1646 0.1653 0.1611 0.0209 -0.0530 -0.0467 155 LEU H N 1267 C CA . LEU A 160 ? 0.1710 0.1748 0.1757 0.0203 -0.0413 -0.0419 155 LEU H CA 1268 C C . LEU A 160 ? 0.1731 0.1793 0.1981 0.0102 -0.0435 -0.0331 155 LEU H C 1269 O O . LEU A 160 ? 0.1593 0.1753 0.1965 0.0044 -0.0461 -0.0254 155 LEU H O 1270 C CB . LEU A 160 ? 0.1697 0.1876 0.1727 0.0249 -0.0266 -0.0369 155 LEU H CB 1271 C CG . LEU A 160 ? 0.1521 0.1727 0.1605 0.0249 -0.0152 -0.0336 155 LEU H CG 1272 C CD1 . LEU A 160 ? 0.1418 0.1528 0.1409 0.0311 -0.0142 -0.0413 155 LEU H CD1 1273 C CD2 . LEU A 160 ? 0.1542 0.1873 0.1628 0.0274 -0.0025 -0.0282 155 LEU H CD2 1274 N N . GLN A 161 ? 0.1449 0.1428 0.1737 0.0088 -0.0423 -0.0333 156 GLN H N 1275 C CA . GLN A 161 ? 0.1458 0.1452 0.1923 0.0006 -0.0426 -0.0240 156 GLN H CA 1276 C C . GLN A 161 ? 0.1638 0.1716 0.2132 0.0017 -0.0291 -0.0172 156 GLN H C 1277 O O . GLN A 161 ? 0.1572 0.1653 0.1965 0.0077 -0.0218 -0.0214 156 GLN H O 1278 C CB . GLN A 161 ? 0.1868 0.1695 0.2359 -0.0022 -0.0517 -0.0277 156 GLN H CB 1279 C CG . GLN A 161 ? 0.1711 0.1418 0.2182 -0.0051 -0.0672 -0.0347 156 GLN H CG 1280 C CD . GLN A 161 ? 0.2142 0.1937 0.2785 -0.0144 -0.0746 -0.0266 156 GLN H CD 1281 O OE1 . GLN A 161 ? 0.2033 0.1841 0.2866 -0.0222 -0.0760 -0.0172 156 GLN H OE1 1282 N NE2 . GLN A 161 ? 0.1954 0.1818 0.2541 -0.0131 -0.0793 -0.0292 156 GLN H NE2 1283 N N . VAL A 162 ? 0.1347 0.1489 0.1980 -0.0041 -0.0261 -0.0064 157 VAL H N 1284 C CA A VAL A 162 ? 0.1273 0.1476 0.1913 -0.0031 -0.0139 0.0002 157 VAL H CA 1285 C CA B VAL A 162 ? 0.1299 0.1501 0.1937 -0.0030 -0.0140 0.0000 157 VAL H CA 1286 C C . VAL A 162 ? 0.1505 0.1675 0.2257 -0.0079 -0.0142 0.0088 157 VAL H C 1287 O O . VAL A 162 ? 0.1481 0.1647 0.2369 -0.0137 -0.0208 0.0144 157 VAL H O 1288 C CB A VAL A 162 ? 0.1135 0.1470 0.1793 -0.0024 -0.0050 0.0067 157 VAL H CB 1289 C CB B VAL A 162 ? 0.0950 0.1283 0.1598 -0.0020 -0.0051 0.0059 157 VAL H CB 1290 C CG1 A VAL A 162 ? 0.0842 0.1215 0.1400 0.0024 -0.0043 0.0001 157 VAL H CG1 1291 C CG1 B VAL A 162 ? 0.1527 0.1934 0.2323 -0.0072 -0.0094 0.0145 157 VAL H CG1 1292 C CG2 A VAL A 162 ? 0.1463 0.1871 0.2285 -0.0081 -0.0077 0.0172 157 VAL H CG2 1293 C CG2 B VAL A 162 ? 0.1018 0.1379 0.1635 -0.0005 0.0069 0.0110 157 VAL H CG2 1294 N N . VAL A 163 ? 0.1300 0.1448 0.1999 -0.0056 -0.0073 0.0103 158 VAL H N 1295 C CA . VAL A 163 ? 0.1013 0.1140 0.1793 -0.0086 -0.0052 0.0201 158 VAL H CA 1296 C C . VAL A 163 ? 0.1465 0.1618 0.2145 -0.0049 0.0054 0.0228 158 VAL H C 1297 O O . VAL A 163 ? 0.1332 0.1475 0.1898 -0.0009 0.0073 0.0151 158 VAL H O 1298 C CB . VAL A 163 ? 0.1597 0.1596 0.2413 -0.0102 -0.0140 0.0180 158 VAL H CB 1299 C CG1 . VAL A 163 ? 0.1693 0.1627 0.2381 -0.0044 -0.0138 0.0095 158 VAL H CG1 1300 C CG2 . VAL A 163 ? 0.2104 0.2087 0.3037 -0.0140 -0.0121 0.0306 158 VAL H CG2 1301 N N . ASN A 164 ? 0.1284 0.1474 0.2009 -0.0060 0.0123 0.0339 159 ASN H N 1302 C CA . ASN A 164 ? 0.1495 0.1680 0.2100 -0.0024 0.0213 0.0366 159 ASN H CA 1303 C C . ASN A 164 ? 0.1006 0.1116 0.1605 -0.0021 0.0195 0.0412 159 ASN H C 1304 O O . ASN A 164 ? 0.1475 0.1569 0.2201 -0.0053 0.0171 0.0495 159 ASN H O 1305 C CB . ASN A 164 ? 0.1442 0.1696 0.2061 -0.0017 0.0317 0.0463 159 ASN H CB 1306 C CG . ASN A 164 ? 0.1355 0.1686 0.1983 -0.0011 0.0344 0.0434 159 ASN H CG 1307 O OD1 . ASN A 164 ? 0.1239 0.1567 0.1798 0.0002 0.0319 0.0334 159 ASN H OD1 1308 N ND2 . ASN A 164 ? 0.2403 0.2806 0.3118 -0.0014 0.0399 0.0531 159 ASN H ND2 1309 N N . LEU A 165 ? 0.1142 0.1211 0.1606 0.0014 0.0201 0.0363 160 LEU H N 1310 C CA . LEU A 165 ? 0.1613 0.1613 0.2053 0.0029 0.0174 0.0398 160 LEU H CA 1311 C C . LEU A 165 ? 0.1446 0.1435 0.1716 0.0070 0.0228 0.0406 160 LEU H C 1312 O O . LEU A 165 ? 0.1593 0.1603 0.1764 0.0083 0.0242 0.0329 160 LEU H O 1313 C CB . LEU A 165 ? 0.1342 0.1289 0.1801 0.0035 0.0081 0.0312 160 LEU H CB 1314 C CG . LEU A 165 ? 0.1446 0.1362 0.2032 0.0001 0.0009 0.0284 160 LEU H CG 1315 C CD1 . LEU A 165 ? 0.1956 0.1806 0.2518 0.0029 -0.0065 0.0185 160 LEU H CD1 1316 C CD2 . LEU A 165 ? 0.1537 0.1410 0.2259 -0.0040 -0.0008 0.0392 160 LEU H CD2 1317 N N . PRO A 166 ? 0.1349 0.1297 0.1582 0.0089 0.0255 0.0501 161 PRO H N 1318 C CA . PRO A 166 ? 0.1531 0.1451 0.1570 0.0134 0.0291 0.0504 161 PRO H CA 1319 C C . PRO A 166 ? 0.1722 0.1616 0.1693 0.0153 0.0210 0.0432 161 PRO H C 1320 O O . PRO A 166 ? 0.1691 0.1559 0.1751 0.0153 0.0146 0.0439 161 PRO H O 1321 C CB . PRO A 166 ? 0.1678 0.1566 0.1707 0.0157 0.0352 0.0646 161 PRO H CB 1322 C CG . PRO A 166 ? 0.1735 0.1613 0.1974 0.0119 0.0300 0.0699 161 PRO H CG 1323 C CD . PRO A 166 ? 0.1450 0.1374 0.1818 0.0071 0.0256 0.0617 161 PRO H CD 1324 N N . ILE A 167 ? 0.1556 0.1455 0.1378 0.0170 0.0211 0.0368 162 ILE H N 1325 C CA . ILE A 167 ? 0.1554 0.1447 0.1306 0.0192 0.0134 0.0322 162 ILE H CA 1326 C C . ILE A 167 ? 0.1898 0.1737 0.1576 0.0232 0.0128 0.0417 162 ILE H C 1327 O O . ILE A 167 ? 0.1931 0.1731 0.1513 0.0254 0.0199 0.0501 162 ILE H O 1328 C CB . ILE A 167 ? 0.1664 0.1568 0.1276 0.0190 0.0131 0.0243 162 ILE H CB 1329 C CG1 . ILE A 167 ? 0.1994 0.1954 0.1699 0.0155 0.0142 0.0160 162 ILE H CG1 1330 C CG2 . ILE A 167 ? 0.1767 0.1679 0.1312 0.0209 0.0041 0.0210 162 ILE H CG2 1331 C CD1 . ILE A 167 ? 0.2376 0.2325 0.1956 0.0143 0.0168 0.0100 162 ILE H CD1 1332 N N . VAL A 168 ? 0.1648 0.1485 0.1369 0.0251 0.0050 0.0414 163 VAL H N 1333 C CA . VAL A 168 ? 0.1769 0.1556 0.1441 0.0294 0.0040 0.0513 163 VAL H CA 1334 C C . VAL A 168 ? 0.2179 0.1973 0.1686 0.0335 -0.0021 0.0491 163 VAL H C 1335 O O . VAL A 168 ? 0.2049 0.1900 0.1569 0.0322 -0.0087 0.0398 163 VAL H O 1336 C CB . VAL A 168 ? 0.1739 0.1500 0.1595 0.0292 -0.0003 0.0543 163 VAL H CB 1337 C CG1 . VAL A 168 ? 0.2093 0.1802 0.1909 0.0343 -0.0024 0.0642 163 VAL H CG1 1338 C CG2 . VAL A 168 ? 0.2236 0.1977 0.2242 0.0246 0.0044 0.0579 163 VAL H CG2 1339 N N . GLU A 169 ? 0.2076 0.1817 0.1426 0.0383 0.0001 0.0581 164 GLU H N 1340 C CA . GLU A 169 ? 0.2548 0.2288 0.1726 0.0429 -0.0072 0.0576 164 GLU H CA 1341 C C . GLU A 169 ? 0.2551 0.2350 0.1859 0.0437 -0.0176 0.0544 164 GLU H C 1342 O O . GLU A 169 ? 0.2284 0.2070 0.1755 0.0444 -0.0177 0.0589 164 GLU H O 1343 C CB . GLU A 169 ? 0.2975 0.2643 0.1995 0.0495 -0.0027 0.0707 164 GLU H CB 1344 C CG . GLU A 169 ? 0.4069 0.3677 0.2928 0.0511 0.0089 0.0755 164 GLU H CG 1345 C CD . GLU A 169 ? 0.4919 0.4525 0.3963 0.0483 0.0193 0.0836 164 GLU H CD 1346 O OE1 . GLU A 169 ? 0.3567 0.3204 0.2856 0.0438 0.0167 0.0831 164 GLU H OE1 1347 O OE2 . GLU A 169 ? 0.5598 0.5168 0.4539 0.0510 0.0302 0.0905 164 GLU H OE2 1348 N N . ARG A 170 ? 0.2719 0.1624 0.1666 0.0486 0.0403 0.0303 165 ARG H N 1349 C CA A ARG A 170 ? 0.2664 0.1695 0.1629 0.0456 0.0213 0.0253 165 ARG H CA 1350 C CA B ARG A 170 ? 0.2641 0.1674 0.1609 0.0456 0.0213 0.0253 165 ARG H CA 1351 C C . ARG A 170 ? 0.2786 0.1746 0.1668 0.0473 0.0181 0.0277 165 ARG H C 1352 O O . ARG A 170 ? 0.2665 0.1792 0.1727 0.0460 0.0092 0.0270 165 ARG H O 1353 C CB A ARG A 170 ? 0.2903 0.1851 0.1658 0.0430 0.0097 0.0192 165 ARG H CB 1354 C CB B ARG A 170 ? 0.2878 0.1834 0.1644 0.0430 0.0096 0.0192 165 ARG H CB 1355 C CG A ARG A 170 ? 0.2711 0.1830 0.1609 0.0402 -0.0079 0.0154 165 ARG H CG 1356 C CG B ARG A 170 ? 0.2877 0.1921 0.1737 0.0409 0.0117 0.0160 165 ARG H CG 1357 C CD A ARG A 170 ? 0.2832 0.1957 0.1684 0.0365 -0.0178 0.0101 165 ARG H CD 1358 C CD B ARG A 170 ? 0.3163 0.2208 0.1932 0.0370 -0.0029 0.0096 165 ARG H CD 1359 N NE A ARG A 170 ? 0.2811 0.2049 0.1800 0.0353 -0.0106 0.0076 165 ARG H NE 1360 N NE B ARG A 170 ? 0.2566 0.1819 0.1568 0.0350 -0.0157 0.0074 165 ARG H NE 1361 C CZ A ARG A 170 ? 0.2718 0.2160 0.1963 0.0331 -0.0133 0.0050 165 ARG H CZ 1362 C CZ B ARG A 170 ? 0.2550 0.2002 0.1809 0.0332 -0.0154 0.0051 165 ARG H CZ 1363 N NH1 A ARG A 170 ? 0.2434 0.1984 0.1837 0.0323 -0.0202 0.0043 165 ARG H NH1 1364 N NH1 B ARG A 170 ? 0.2599 0.2095 0.1930 0.0327 -0.0068 0.0055 165 ARG H NH1 1365 N NH2 A ARG A 170 ? 0.2743 0.2244 0.2065 0.0316 -0.0079 0.0034 165 ARG H NH2 1366 N NH2 B ARG A 170 ? 0.2349 0.1921 0.1783 0.0317 -0.0228 0.0033 165 ARG H NH2 1367 N N . PRO A 171 ? 0.2993 0.1666 0.1573 0.0504 0.0269 0.0308 166 PRO H N 1368 C CA . PRO A 171 ? 0.3299 0.1905 0.1805 0.0521 0.0235 0.0334 166 PRO H CA 1369 C C . PRO A 171 ? 0.3254 0.2041 0.2073 0.0529 0.0312 0.0377 166 PRO H C 1370 O O . PRO A 171 ? 0.2874 0.1725 0.1751 0.0529 0.0240 0.0382 166 PRO H O 1371 C CB . PRO A 171 ? 0.3756 0.1956 0.1830 0.0546 0.0351 0.0361 166 PRO H CB 1372 C CG . PRO A 171 ? 0.4099 0.2133 0.1941 0.0526 0.0361 0.0327 166 PRO H CG 1373 C CD . PRO A 171 ? 0.3422 0.1765 0.1652 0.0518 0.0397 0.0315 166 PRO H CD 1374 N N . VAL A 172 ? 0.2637 0.1493 0.1667 0.0531 0.0449 0.0417 167 VAL H N 1375 C CA . VAL A 172 ? 0.2449 0.1471 0.1801 0.0517 0.0489 0.0471 167 VAL H CA 1376 C C . VAL A 172 ? 0.2411 0.1674 0.1969 0.0462 0.0332 0.0434 167 VAL H C 1377 O O . VAL A 172 ? 0.2436 0.1762 0.2090 0.0440 0.0293 0.0447 167 VAL H O 1378 C CB . VAL A 172 ? 0.2436 0.1479 0.2031 0.0526 0.0651 0.0546 167 VAL H CB 1379 C CG1 . VAL A 172 ? 0.2382 0.1604 0.2345 0.0488 0.0642 0.0616 167 VAL H CG1 1380 C CG2 . VAL A 172 ? 0.3426 0.2160 0.2787 0.0586 0.0866 0.0585 167 VAL H CG2 1381 N N . CYS A 173 ? 0.2117 0.1471 0.1705 0.0437 0.0259 0.0387 168 CYS H N 1382 C CA . CYS A 173 ? 0.1914 0.1416 0.1619 0.0387 0.0138 0.0344 168 CYS H CA 1383 C C . CYS A 173 ? 0.1902 0.1377 0.1512 0.0399 0.0069 0.0312 168 CYS H C 1384 O O . CYS A 173 ? 0.1955 0.1478 0.1657 0.0368 0.0043 0.0312 168 CYS H O 1385 C CB . CYS A 173 ? 0.1925 0.1484 0.1626 0.0368 0.0087 0.0291 168 CYS H CB 1386 S SG . CYS A 173 ? 0.1991 0.1594 0.1845 0.0356 0.0158 0.0337 168 CYS H SG 1387 N N . LYS A 174 ? 0.2048 0.1419 0.1467 0.0437 0.0034 0.0293 169 LYS H N 1388 C CA . LYS A 174 ? 0.2090 0.1445 0.1475 0.0453 -0.0053 0.0283 169 LYS H CA 1389 C C . LYS A 174 ? 0.2396 0.1698 0.1776 0.0472 -0.0008 0.0327 169 LYS H C 1390 O O . LYS A 174 ? 0.2303 0.1654 0.1779 0.0470 -0.0041 0.0325 169 LYS H O 1391 C CB . LYS A 174 ? 0.2298 0.1515 0.1465 0.0475 -0.0137 0.0277 169 LYS H CB 1392 C CG . LYS A 174 ? 0.3668 0.2887 0.2868 0.0489 -0.0264 0.0289 169 LYS H CG 1393 C CD . LYS A 174 ? 0.3705 0.2778 0.2698 0.0484 -0.0401 0.0294 169 LYS H CD 1394 C CE . LYS A 174 ? 0.4320 0.3439 0.3459 0.0492 -0.0563 0.0327 169 LYS H CE 1395 N NZ . LYS A 174 ? 0.5129 0.4193 0.4261 0.0531 -0.0547 0.0379 169 LYS H NZ 1396 N N . ASP A 175 ? 0.2374 0.1558 0.1650 0.0492 0.0092 0.0369 170 ASP H N 1397 C CA . ASP A 175 ? 0.2526 0.1634 0.1777 0.0511 0.0150 0.0413 170 ASP H CA 1398 C C . ASP A 175 ? 0.2386 0.1615 0.1866 0.0465 0.0188 0.0432 170 ASP H C 1399 O O . ASP A 175 ? 0.2528 0.1703 0.2007 0.0470 0.0232 0.0466 170 ASP H O 1400 C CB . ASP A 175 ? 0.2674 0.1569 0.1726 0.0548 0.0273 0.0456 170 ASP H CB 1401 C CG . ASP A 175 ? 0.3397 0.2053 0.2094 0.0580 0.0216 0.0448 170 ASP H CG 1402 O OD1 . ASP A 175 ? 0.3448 0.2143 0.2124 0.0577 0.0056 0.0426 170 ASP H OD1 1403 O OD2 . ASP A 175 ? 0.3923 0.2322 0.2362 0.0604 0.0331 0.0473 170 ASP H OD2 1404 N N . SER A 176 ? 0.2316 0.1675 0.1960 0.0411 0.0161 0.0415 171 SER H N 1405 C CA . SER A 176 ? 0.2129 0.1549 0.1938 0.0341 0.0160 0.0441 171 SER H CA 1406 C C . SER A 176 ? 0.2704 0.2125 0.2498 0.0302 0.0101 0.0398 171 SER H C 1407 O O . SER A 176 ? 0.2805 0.2204 0.2647 0.0228 0.0089 0.0412 171 SER H O 1408 C CB . SER A 176 ? 0.1950 0.1460 0.1919 0.0290 0.0145 0.0461 171 SER H CB 1409 O OG . SER A 176 ? 0.2246 0.1805 0.2185 0.0267 0.0072 0.0399 171 SER H OG 1410 N N . THR A 177 ? 0.2078 0.1496 0.1807 0.0344 0.0069 0.0353 172 THR H N 1411 C CA . THR A 177 ? 0.2103 0.1504 0.1854 0.0313 0.0057 0.0314 172 THR H CA 1412 C C . THR A 177 ? 0.2073 0.1461 0.1830 0.0383 0.0045 0.0308 172 THR H C 1413 O O . THR A 177 ? 0.2253 0.1654 0.1971 0.0438 -0.0002 0.0322 172 THR H O 1414 C CB . THR A 177 ? 0.2154 0.1598 0.1937 0.0264 0.0026 0.0268 172 THR H CB 1415 O OG1 . THR A 177 ? 0.2260 0.1621 0.2030 0.0229 0.0057 0.0232 172 THR H OG1 1416 C CG2 . THR A 177 ? 0.2631 0.2154 0.2429 0.0315 -0.0013 0.0243 172 THR H CG2 1417 N N . ARG A 178 ? 0.2072 0.1407 0.1876 0.0374 0.0087 0.0297 173 ARG H N 1418 C CA . ARG A 178 ? 0.2081 0.1427 0.1991 0.0442 0.0077 0.0311 173 ARG H CA 1419 C C . ARG A 178 ? 0.2154 0.1563 0.2204 0.0438 0.0067 0.0274 173 ARG H C 1420 O O . ARG A 178 ? 0.2452 0.1909 0.2674 0.0490 0.0034 0.0297 173 ARG H O 1421 C CB . ARG A 178 ? 0.2369 0.1604 0.2296 0.0452 0.0167 0.0334 173 ARG H CB 1422 C CG . ARG A 178 ? 0.2211 0.1374 0.2012 0.0458 0.0183 0.0373 173 ARG H CG 1423 C CD . ARG A 178 ? 0.2460 0.1483 0.2245 0.0453 0.0288 0.0390 173 ARG H CD 1424 N NE . ARG A 178 ? 0.2481 0.1507 0.2428 0.0535 0.0306 0.0424 173 ARG H NE 1425 C CZ . ARG A 178 ? 0.2891 0.1797 0.2859 0.0563 0.0404 0.0456 173 ARG H CZ 1426 N NH1 . ARG A 178 ? 0.3351 0.2107 0.3141 0.0506 0.0487 0.0448 173 ARG H NH1 1427 N NH2 . ARG A 178 ? 0.2831 0.1764 0.3020 0.0646 0.0412 0.0507 173 ARG H NH2 1428 N N . ILE A 179 ? 0.2179 0.1581 0.2177 0.0372 0.0089 0.0226 174 ILE H N 1429 C CA . ILE A 179 ? 0.1925 0.1362 0.2032 0.0362 0.0102 0.0185 174 ILE H CA 1430 C C . ILE A 179 ? 0.1943 0.1515 0.2117 0.0397 -0.0014 0.0187 174 ILE H C 1431 O O . ILE A 179 ? 0.2104 0.1699 0.2150 0.0399 -0.0077 0.0197 174 ILE H O 1432 C CB . ILE A 179 ? 0.2224 0.1568 0.2193 0.0273 0.0145 0.0137 174 ILE H CB 1433 C CG1 . ILE A 179 ? 0.2956 0.2089 0.2789 0.0218 0.0245 0.0137 174 ILE H CG1 1434 C CG2 . ILE A 179 ? 0.2227 0.1588 0.2277 0.0262 0.0170 0.0091 174 ILE H CG2 1435 C CD1 . ILE A 179 ? 0.3499 0.2491 0.3122 0.0109 0.0229 0.0115 174 ILE H CD1 1436 N N . ARG A 180 ? 0.2136 0.1769 0.2513 0.0421 -0.0031 0.0185 175 ARG H N 1437 C CA . ARG A 180 ? 0.1774 0.1502 0.2200 0.0435 -0.0162 0.0189 175 ARG H CA 1438 C C . ARG A 180 ? 0.1982 0.1729 0.2295 0.0387 -0.0161 0.0130 175 ARG H C 1439 O O . ARG A 180 ? 0.2152 0.1889 0.2529 0.0354 -0.0084 0.0088 175 ARG H O 1440 C CB . ARG A 180 ? 0.1870 0.1672 0.2619 0.0464 -0.0197 0.0220 175 ARG H CB 1441 C CG . ARG A 180 ? 0.2139 0.2012 0.2925 0.0457 -0.0370 0.0232 175 ARG H CG 1442 C CD . ARG A 180 ? 0.2692 0.2659 0.3879 0.0478 -0.0435 0.0287 175 ARG H CD 1443 N NE . ARG A 180 ? 0.3006 0.3000 0.4442 0.0471 -0.0266 0.0254 175 ARG H NE 1444 C CZ . ARG A 180 ? 0.2994 0.3034 0.4516 0.0434 -0.0258 0.0210 175 ARG H CZ 1445 N NH1 . ARG A 180 ? 0.3494 0.3569 0.4878 0.0400 -0.0416 0.0192 175 ARG H NH1 1446 N NH2 . ARG A 180 ? 0.3327 0.3339 0.5043 0.0430 -0.0074 0.0182 175 ARG H NH2 1447 N N . ILE A 181 ? 0.1818 0.1561 0.1950 0.0385 -0.0230 0.0133 176 ILE H N 1448 C CA . ILE A 181 ? 0.1650 0.1405 0.1681 0.0350 -0.0225 0.0091 176 ILE H CA 1449 C C . ILE A 181 ? 0.2277 0.2072 0.2366 0.0347 -0.0315 0.0073 176 ILE H C 1450 O O . ILE A 181 ? 0.2542 0.2327 0.2661 0.0368 -0.0424 0.0110 176 ILE H O 1451 C CB . ILE A 181 ? 0.2064 0.1763 0.1896 0.0355 -0.0215 0.0113 176 ILE H CB 1452 C CG1 . ILE A 181 ? 0.2908 0.2574 0.2725 0.0352 -0.0149 0.0146 176 ILE H CG1 1453 C CG2 . ILE A 181 ? 0.3170 0.2882 0.2944 0.0326 -0.0189 0.0084 176 ILE H CG2 1454 C CD1 . ILE A 181 ? 0.3577 0.3242 0.3469 0.0303 -0.0096 0.0125 176 ILE H CD1 1455 N N . THR A 182 ? 0.1710 0.1533 0.1811 0.0313 -0.0287 0.0024 177 THR H N 1456 C CA . THR A 182 ? 0.1725 0.1576 0.1870 0.0299 -0.0371 0.0005 177 THR H CA 1457 C C . THR A 182 ? 0.1958 0.1763 0.1898 0.0277 -0.0359 -0.0028 177 THR H C 1458 O O . THR A 182 ? 0.1905 0.1688 0.1744 0.0274 -0.0278 -0.0030 177 THR H O 1459 C CB . THR A 182 ? 0.1694 0.1613 0.2101 0.0281 -0.0327 -0.0024 177 THR H CB 1460 O OG1 . THR A 182 ? 0.1702 0.1592 0.2028 0.0249 -0.0221 -0.0077 177 THR H OG1 1461 C CG2 . THR A 182 ? 0.1676 0.1609 0.2303 0.0309 -0.0266 0.0011 177 THR H CG2 1462 N N . ASP A 183 ? 0.1979 0.1763 0.1881 0.0256 -0.0443 -0.0045 178 ASP H N 1463 C CA . ASP A 183 ? 0.1795 0.1512 0.1502 0.0236 -0.0416 -0.0077 178 ASP H CA 1464 C C . ASP A 183 ? 0.1977 0.1758 0.1768 0.0217 -0.0315 -0.0121 178 ASP H C 1465 O O . ASP A 183 ? 0.2102 0.1836 0.1760 0.0210 -0.0269 -0.0136 178 ASP H O 1466 C CB . ASP A 183 ? 0.2055 0.1705 0.1690 0.0200 -0.0539 -0.0090 178 ASP H CB 1467 C CG . ASP A 183 ? 0.3401 0.2883 0.2801 0.0199 -0.0660 -0.0044 178 ASP H CG 1468 O OD1 . ASP A 183 ? 0.3007 0.2426 0.2296 0.0236 -0.0622 -0.0007 178 ASP H OD1 1469 O OD2 . ASP A 183 ? 0.3778 0.3159 0.3076 0.0151 -0.0799 -0.0043 178 ASP H OD2 1470 N N . ASN A 184 ? 0.1515 0.1362 0.1500 0.0208 -0.0271 -0.0136 179 ASN H N 1471 C CA . ASN A 184 ? 0.1434 0.1269 0.1424 0.0178 -0.0183 -0.0175 179 ASN H CA 1472 C C . ASN A 184 ? 0.1417 0.1211 0.1324 0.0172 -0.0133 -0.0149 179 ASN H C 1473 O O . ASN A 184 ? 0.1498 0.1236 0.1377 0.0133 -0.0085 -0.0169 179 ASN H O 1474 C CB . ASN A 184 ? 0.1719 0.1563 0.1902 0.0161 -0.0132 -0.0206 179 ASN H CB 1475 C CG . ASN A 184 ? 0.1730 0.1639 0.2087 0.0158 -0.0200 -0.0214 179 ASN H CG 1476 O OD1 . ASN A 184 ? 0.2009 0.1914 0.2282 0.0138 -0.0248 -0.0238 179 ASN H OD1 1477 N ND2 . ASN A 184 ? 0.1823 0.1785 0.2440 0.0175 -0.0212 -0.0183 179 ASN H ND2 1478 N N . MET A 185 ? 0.1542 0.1673 0.1441 0.0271 -0.0286 0.0163 180 MET H N 1479 C CA . MET A 185 ? 0.1575 0.1488 0.1469 0.0358 -0.0207 0.0153 180 MET H CA 1480 C C . MET A 185 ? 0.1894 0.1621 0.1562 0.0272 -0.0148 0.0135 180 MET H C 1481 O O . MET A 185 ? 0.2052 0.1807 0.1530 0.0168 -0.0191 0.0154 180 MET H O 1482 C CB . MET A 185 ? 0.1618 0.1528 0.1635 0.0495 -0.0270 0.0241 180 MET H CB 1483 C CG . MET A 185 ? 0.1671 0.1802 0.1931 0.0608 -0.0325 0.0258 180 MET H CG 1484 S SD . MET A 185 ? 0.1682 0.1720 0.2071 0.0774 -0.0410 0.0373 180 MET H SD 1485 C CE . MET A 185 ? 0.1697 0.2036 0.2425 0.0871 -0.0430 0.0354 180 MET H CE 1486 N N . PHE A 186 ? 0.1628 0.1198 0.1316 0.0308 -0.0050 0.0101 181 PHE H N 1487 C CA . PHE A 186 ? 0.1896 0.1339 0.1426 0.0256 0.0019 0.0106 181 PHE H CA 1488 C C . PHE A 186 ? 0.1866 0.1222 0.1518 0.0330 0.0049 0.0148 181 PHE H C 1489 O O . PHE A 186 ? 0.1842 0.1206 0.1661 0.0410 0.0029 0.0135 181 PHE H O 1490 C CB . PHE A 186 ? 0.1819 0.1181 0.1250 0.0183 0.0139 -0.0009 181 PHE H CB 1491 C CG . PHE A 186 ? 0.2055 0.1359 0.1672 0.0245 0.0213 -0.0061 181 PHE H CG 1492 C CD1 . PHE A 186 ? 0.1908 0.1160 0.1628 0.0297 0.0292 -0.0049 181 PHE H CD1 1493 C CD2 . PHE A 186 ? 0.1581 0.0906 0.1272 0.0235 0.0194 -0.0098 181 PHE H CD2 1494 C CE1 . PHE A 186 ? 0.1698 0.0930 0.1596 0.0350 0.0333 -0.0065 181 PHE H CE1 1495 C CE2 . PHE A 186 ? 0.1762 0.1033 0.1604 0.0281 0.0245 -0.0107 181 PHE H CE2 1496 C CZ . PHE A 186 ? 0.1931 0.1160 0.1876 0.0346 0.0304 -0.0086 181 PHE H CZ 1497 N N . CYS A 187 ? 0.1771 0.1056 0.1326 0.0284 0.0099 0.0195 182 CYS H N 1498 C CA . CYS A 187 ? 0.1793 0.1001 0.1478 0.0321 0.0115 0.0238 182 CYS H CA 1499 C C . CYS A 187 ? 0.1767 0.0976 0.1463 0.0273 0.0249 0.0204 182 CYS H C 1500 O O . CYS A 187 ? 0.2281 0.1519 0.1845 0.0218 0.0342 0.0154 182 CYS H O 1501 C CB . CYS A 187 ? 0.1848 0.0976 0.1494 0.0320 0.0024 0.0371 182 CYS H CB 1502 S SG . CYS A 187 ? 0.2323 0.1403 0.1779 0.0192 0.0069 0.0500 182 CYS H SG 1503 N N . ALA A 188 ? 0.1748 0.0944 0.1618 0.0296 0.0261 0.0217 183 ALA H N 1504 C CA . ALA A 188 ? 0.1577 0.0842 0.1550 0.0269 0.0379 0.0201 183 ALA H CA 1505 C C . ALA A 188 ? 0.1583 0.0843 0.1689 0.0230 0.0353 0.0276 183 ALA H C 1506 O O . ALA A 188 ? 0.1959 0.1123 0.2103 0.0245 0.0244 0.0295 183 ALA H O 1507 C CB . ALA A 188 ? 0.1579 0.0896 0.1699 0.0336 0.0419 0.0121 183 ALA H CB 1508 N N . GLY A 189 ? 0.1930 0.1299 0.2115 0.0173 0.0462 0.0305 184 GLY H N 1509 C CA . GLY A 189 ? 0.1975 0.1373 0.2306 0.0097 0.0438 0.0383 184 GLY H CA 1510 C C . GLY A 189 ? 0.2101 0.1593 0.2383 -0.0011 0.0557 0.0461 184 GLY H C 1511 O O . GLY A 189 ? 0.2115 0.1612 0.2184 -0.0029 0.0636 0.0455 184 GLY H O 1512 N N . TYR A 190 A 0.1883 0.1477 0.2350 -0.0102 0.0570 0.0534 184 TYR H N 1513 C CA . TYR A 190 A 0.2076 0.1807 0.2527 -0.0232 0.0694 0.0630 184 TYR H CA 1514 C C . TYR A 190 A 0.2335 0.1858 0.2569 -0.0354 0.0614 0.0768 184 TYR H C 1515 O O . TYR A 190 A 0.2480 0.1759 0.2704 -0.0353 0.0454 0.0800 184 TYR H O 1516 C CB . TYR A 190 A 0.2015 0.1990 0.2802 -0.0301 0.0734 0.0671 184 TYR H CB 1517 C CG . TYR A 190 A 0.1923 0.2151 0.2966 -0.0172 0.0837 0.0579 184 TYR H CG 1518 C CD1 . TYR A 190 A 0.2015 0.2433 0.3075 -0.0125 0.1050 0.0528 184 TYR H CD1 1519 C CD2 . TYR A 190 A 0.1794 0.2056 0.3050 -0.0092 0.0721 0.0544 184 TYR H CD2 1520 C CE1 . TYR A 190 A 0.1780 0.2388 0.3117 0.0021 0.1148 0.0446 184 TYR H CE1 1521 C CE2 . TYR A 190 A 0.1722 0.2197 0.3238 0.0037 0.0796 0.0498 184 TYR H CE2 1522 C CZ . TYR A 190 A 0.1574 0.2204 0.3153 0.0106 0.1010 0.0451 184 TYR H CZ 1523 O OH . TYR A 190 A 0.1816 0.2610 0.3682 0.0260 0.1085 0.0406 184 TYR H OH 1524 N N . LYS A 191 ? 0.2595 0.2211 0.2653 -0.0460 0.0734 0.0853 185 LYS H N 1525 C CA . LYS A 191 ? 0.2885 0.2331 0.2747 -0.0604 0.0665 0.1040 185 LYS H CA 1526 C C . LYS A 191 ? 0.2985 0.2467 0.3058 -0.0768 0.0661 0.1161 185 LYS H C 1527 O O . LYS A 191 ? 0.3512 0.3267 0.3855 -0.0789 0.0759 0.1110 185 LYS H O 1528 C CB . LYS A 191 ? 0.3137 0.2705 0.2684 -0.0686 0.0796 0.1097 185 LYS H CB 1529 C CG . LYS A 191 ? 0.3286 0.2837 0.2609 -0.0562 0.0800 0.0958 185 LYS H CG 1530 C CD . LYS A 191 ? 0.4364 0.4079 0.3351 -0.0671 0.0957 0.0970 185 LYS H CD 1531 C CE . LYS A 191 ? 0.5451 0.5101 0.4149 -0.0607 0.0906 0.0865 185 LYS H CE 1532 N NZ . LYS A 191 ? 0.6248 0.5911 0.5113 -0.0445 0.0952 0.0630 185 LYS H NZ 1533 N N . PRO A 192 ? 0.3569 0.2773 0.3522 -0.0868 0.0532 0.1288 186 PRO H N 1534 C CA . PRO A 192 ? 0.3724 0.2925 0.3821 -0.1023 0.0519 0.1344 186 PRO H CA 1535 C C . PRO A 192 ? 0.4189 0.3781 0.4369 -0.1155 0.0721 0.1383 186 PRO H C 1536 O O . PRO A 192 ? 0.4097 0.3877 0.4551 -0.1241 0.0745 0.1369 186 PRO H O 1537 C CB . PRO A 192 ? 0.4604 0.3462 0.4494 -0.1054 0.0407 0.1459 186 PRO H CB 1538 C CG . PRO A 192 ? 0.4351 0.2981 0.4121 -0.0867 0.0285 0.1402 186 PRO H CG 1539 C CD . PRO A 192 ? 0.4233 0.3106 0.3958 -0.0786 0.0382 0.1329 186 PRO H CD 1540 N N . ASP A 193 A 0.4381 0.4116 0.4330 -0.1164 0.0868 0.1412 186 ASP H N 1541 C CA . ASP A 193 A 0.5262 0.5356 0.5264 -0.1268 0.1089 0.1421 186 ASP H CA 1542 C C . ASP A 193 A 0.5255 0.5745 0.5542 -0.1190 0.1245 0.1266 186 ASP H C 1543 O O . ASP A 193 A 0.5509 0.6328 0.5944 -0.1255 0.1425 0.1239 186 ASP H O 1544 C CB . ASP A 193 A 0.5316 0.5434 0.4956 -0.1282 0.1198 0.1478 186 ASP H CB 1545 N N . GLU A 194 B 0.4337 0.4802 0.4748 -0.1016 0.1179 0.1166 186 GLU H N 1546 C CA . GLU A 194 B 0.4005 0.4797 0.4707 -0.0861 0.1320 0.1014 186 GLU H CA 1547 C C . GLU A 194 B 0.4472 0.5463 0.5620 -0.0868 0.1254 0.1016 186 GLU H C 1548 O O . GLU A 194 B 0.4226 0.5508 0.5665 -0.0736 0.1343 0.0914 186 GLU H O 1549 C CB . GLU A 194 B 0.3804 0.4411 0.4416 -0.0647 0.1301 0.0877 186 GLU H CB 1550 C CG . GLU A 194 B 0.4227 0.4764 0.4428 -0.0630 0.1412 0.0812 186 GLU H CG 1551 C CD . GLU A 194 B 0.4540 0.4866 0.4612 -0.0450 0.1333 0.0649 186 GLU H CD 1552 O OE1 . GLU A 194 B 0.3539 0.3653 0.3682 -0.0378 0.1132 0.0651 186 GLU H OE1 1553 O OE2 . GLU A 194 B 0.5623 0.5995 0.5512 -0.0395 0.1481 0.0511 186 GLU H OE2 1554 N N . GLY A 195 C 0.4157 0.4973 0.5343 -0.1017 0.1081 0.1123 186 GLY H N 1555 C CA . GLY A 195 C 0.3798 0.4812 0.5354 -0.1073 0.0997 0.1128 186 GLY H CA 1556 C C . GLY A 195 C 0.4122 0.5083 0.5882 -0.0937 0.0853 0.1058 186 GLY H C 1557 O O . GLY A 195 C 0.4783 0.5570 0.6588 -0.1031 0.0663 0.1076 186 GLY H O 1558 N N . LYS A 196 D 0.2787 0.3871 0.4643 -0.0724 0.0944 0.0960 186 LYS H N 1559 C CA . LYS A 196 D 0.1885 0.2923 0.3885 -0.0584 0.0804 0.0881 186 LYS H CA 1560 C C . LYS A 196 D 0.1906 0.2478 0.3581 -0.0569 0.0616 0.0829 186 LYS H C 1561 O O . LYS A 196 D 0.2511 0.2798 0.3877 -0.0606 0.0615 0.0850 186 LYS H O 1562 C CB . LYS A 196 D 0.2175 0.3351 0.4267 -0.0348 0.0936 0.0775 186 LYS H CB 1563 C CG . LYS A 196 D 0.2212 0.3786 0.4562 -0.0301 0.1098 0.0761 186 LYS H CG 1564 C CD . LYS A 196 D 0.2714 0.4291 0.5088 -0.0061 0.1198 0.0627 186 LYS H CD 1565 C CE . LYS A 196 D 0.3427 0.5341 0.6011 -0.0005 0.1346 0.0585 186 LYS H CE 1566 N NZ . LYS A 196 D 0.3990 0.5836 0.6602 0.0221 0.1410 0.0453 186 LYS H NZ 1567 N N . ARG A 197 ? 0.1958 0.2483 0.3714 -0.0512 0.0458 0.0767 187 ARG H N 1568 C CA . ARG A 197 ? 0.1987 0.2120 0.3481 -0.0497 0.0297 0.0696 187 ARG H CA 1569 C C . ARG A 197 ? 0.1904 0.2027 0.3380 -0.0325 0.0238 0.0593 187 ARG H C 1570 O O . ARG A 197 ? 0.1724 0.2098 0.3389 -0.0215 0.0308 0.0591 187 ARG H O 1571 C CB . ARG A 197 ? 0.2510 0.2533 0.4051 -0.0686 0.0137 0.0718 187 ARG H CB 1572 C CG . ARG A 197 ? 0.3655 0.3711 0.5273 -0.0906 0.0169 0.0845 187 ARG H CG 1573 C CD . ARG A 197 ? 0.3362 0.3130 0.4925 -0.1081 -0.0008 0.0824 187 ARG H CD 1574 N NE . ARG A 197 ? 0.2943 0.2217 0.4198 -0.0996 -0.0075 0.0746 187 ARG H NE 1575 C CZ . ARG A 197 ? 0.3170 0.2163 0.4210 -0.1007 -0.0044 0.0803 187 ARG H CZ 1576 N NH1 . ARG A 197 ? 0.3138 0.2272 0.4198 -0.1125 0.0055 0.0936 187 ARG H NH1 1577 N NH2 . ARG A 197 ? 0.3566 0.2178 0.4373 -0.0883 -0.0104 0.0724 187 ARG H NH2 1578 N N . GLY A 198 ? 0.1704 0.1537 0.2970 -0.0302 0.0115 0.0514 188 GLY H N 1579 C CA . GLY A 198 ? 0.1616 0.1452 0.2840 -0.0173 0.0055 0.0429 188 GLY H CA 1580 C C . GLY A 198 ? 0.2100 0.1658 0.3056 -0.0067 0.0047 0.0347 188 GLY H C 1581 O O . GLY A 198 ? 0.1800 0.1241 0.2630 -0.0033 0.0119 0.0366 188 GLY H O 1582 N N . ASP A 199 ? 0.1546 0.1041 0.2419 -0.0022 -0.0043 0.0261 189 ASP H N 1583 C CA . ASP A 199 ? 0.1717 0.1013 0.2389 0.0081 -0.0049 0.0182 189 ASP H CA 1584 C C . ASP A 199 ? 0.1917 0.1274 0.2540 0.0119 -0.0114 0.0101 189 ASP H C 1585 O O . ASP A 199 ? 0.1749 0.1231 0.2437 0.0038 -0.0188 0.0099 189 ASP H O 1586 C CB . ASP A 199 ? 0.1720 0.0724 0.2277 0.0042 -0.0091 0.0160 189 ASP H CB 1587 C CG . ASP A 199 ? 0.1812 0.0660 0.2232 0.0170 -0.0083 0.0117 189 ASP H CG 1588 O OD1 . ASP A 199 ? 0.2048 0.1039 0.2418 0.0255 -0.0035 0.0107 189 ASP H OD1 1589 O OD2 . ASP A 199 ? 0.2248 0.0905 0.2562 0.0170 -0.0111 0.0094 189 ASP H OD2 1590 N N . ALA A 200 ? 0.1657 0.0963 0.2162 0.0224 -0.0091 0.0046 190 ALA H N 1591 C CA . ALA A 200 ? 0.2014 0.1345 0.2417 0.0243 -0.0139 -0.0045 190 ALA H CA 1592 C C . ALA A 200 ? 0.2044 0.1156 0.2340 0.0217 -0.0183 -0.0163 190 ALA H C 1593 O O . ALA A 200 ? 0.2224 0.1137 0.2538 0.0200 -0.0184 -0.0148 190 ALA H O 1594 C CB . ALA A 200 ? 0.1846 0.1224 0.2186 0.0346 -0.0089 -0.0060 190 ALA H CB 1595 N N . CYS A 201 ? 0.2016 0.1146 0.2191 0.0211 -0.0213 -0.0282 191 CYS H N 1596 C CA . CYS A 201 ? 0.2070 0.0959 0.2138 0.0203 -0.0233 -0.0439 191 CYS H CA 1597 C C . CYS A 201 ? 0.2404 0.1370 0.2326 0.0268 -0.0197 -0.0582 191 CYS H C 1598 O O . CYS A 201 ? 0.2673 0.1874 0.2585 0.0303 -0.0165 -0.0524 191 CYS H O 1599 C CB . CYS A 201 ? 0.2523 0.1338 0.2579 0.0028 -0.0322 -0.0473 191 CYS H CB 1600 S SG . CYS A 201 ? 0.3138 0.1502 0.3109 -0.0010 -0.0349 -0.0642 191 CYS H SG 1601 N N . GLU A 202 ? 0.2850 0.1613 0.2659 0.0282 -0.0187 -0.0771 192 GLU H N 1602 C CA . GLU A 202 ? 0.3037 0.1920 0.2707 0.0350 -0.0117 -0.0921 192 GLU H CA 1603 C C . GLU A 202 ? 0.3215 0.2377 0.2729 0.0212 -0.0162 -0.0905 192 GLU H C 1604 O O . GLU A 202 ? 0.3392 0.2567 0.2867 0.0057 -0.0263 -0.0875 192 GLU H O 1605 C CB . GLU A 202 ? 0.4585 0.3240 0.4172 0.0372 -0.0050 -0.1090 192 GLU H CB 1606 C CG . GLU A 202 ? 0.5889 0.4372 0.5291 0.0211 -0.0116 -0.1251 192 GLU H CG 1607 C CD . GLU A 202 ? 0.7728 0.5940 0.7029 0.0243 -0.0013 -0.1395 192 GLU H CD 1608 O OE1 . GLU A 202 ? 0.7814 0.6105 0.6952 0.0293 0.0079 -0.1530 192 GLU H OE1 1609 O OE2 . GLU A 202 ? 0.8128 0.6037 0.7500 0.0220 -0.0022 -0.1369 192 GLU H OE2 1610 N N . GLY A 203 ? 0.2652 0.2065 0.2100 0.0259 -0.0097 -0.0889 193 GLY H N 1611 C CA . GLY A 203 ? 0.2447 0.2137 0.1754 0.0134 -0.0148 -0.0812 193 GLY H CA 1612 C C . GLY A 203 ? 0.2342 0.2200 0.1819 0.0149 -0.0173 -0.0562 193 GLY H C 1613 O O . GLY A 203 ? 0.2187 0.2273 0.1587 0.0097 -0.0186 -0.0461 193 GLY H O 1614 N N . ASP A 204 ? 0.1968 0.1698 0.1661 0.0213 -0.0174 -0.0466 194 ASP H N 1615 C CA . ASP A 204 ? 0.1628 0.1459 0.1484 0.0243 -0.0172 -0.0272 194 ASP H CA 1616 C C . ASP A 204 ? 0.1497 0.1358 0.1385 0.0341 -0.0081 -0.0260 194 ASP H C 1617 O O . ASP A 204 ? 0.1716 0.1649 0.1688 0.0347 -0.0072 -0.0129 194 ASP H O 1618 C CB . ASP A 204 ? 0.1936 0.1649 0.1979 0.0248 -0.0193 -0.0193 194 ASP H CB 1619 C CG . ASP A 204 ? 0.1608 0.1371 0.1692 0.0130 -0.0292 -0.0157 194 ASP H CG 1620 O OD1 . ASP A 204 ? 0.1850 0.1808 0.1897 0.0058 -0.0364 -0.0088 194 ASP H OD1 1621 O OD2 . ASP A 204 ? 0.1918 0.1545 0.2080 0.0096 -0.0307 -0.0177 194 ASP H OD2 1622 N N . SER A 205 ? 0.1821 0.1625 0.1665 0.0416 -0.0020 -0.0400 195 SER H N 1623 C CA . SER A 205 ? 0.1691 0.1582 0.1595 0.0502 0.0055 -0.0396 195 SER H CA 1624 C C . SER A 205 ? 0.1489 0.1599 0.1359 0.0444 0.0075 -0.0295 195 SER H C 1625 O O . SER A 205 ? 0.1721 0.1964 0.1449 0.0363 0.0065 -0.0294 195 SER H O 1626 C CB . SER A 205 ? 0.2767 0.2663 0.2635 0.0590 0.0123 -0.0570 195 SER H CB 1627 O OG . SER A 205 ? 0.3606 0.3257 0.3556 0.0654 0.0106 -0.0618 195 SER H OG 1628 N N . GLY A 206 ? 0.1316 0.1453 0.1294 0.0466 0.0097 -0.0207 196 GLY H N 1629 C CA . GLY A 206 ? 0.1241 0.1538 0.1202 0.0395 0.0116 -0.0103 196 GLY H CA 1630 C C . GLY A 206 ? 0.1301 0.1521 0.1290 0.0330 0.0059 0.0049 196 GLY H C 1631 O O . GLY A 206 ? 0.1586 0.1849 0.1593 0.0274 0.0066 0.0157 196 GLY H O 1632 N N . GLY A 207 ? 0.1337 0.1446 0.1358 0.0338 0.0004 0.0063 197 GLY H N 1633 C CA . GLY A 207 ? 0.1328 0.1393 0.1446 0.0313 -0.0045 0.0207 197 GLY H CA 1634 C C . GLY A 207 ? 0.1253 0.1162 0.1504 0.0362 -0.0001 0.0231 197 GLY H C 1635 O O . GLY A 207 ? 0.1287 0.1136 0.1530 0.0397 0.0042 0.0145 197 GLY H O 1636 N N . PRO A 208 ? 0.1485 0.1216 0.1284 0.0307 0.0108 -0.0084 198 PRO H N 1637 C CA . PRO A 208 ? 0.1605 0.1366 0.1461 0.0273 0.0132 -0.0056 198 PRO H CA 1638 C C . PRO A 208 ? 0.1528 0.1299 0.1446 0.0244 0.0107 -0.0051 198 PRO H C 1639 O O . PRO A 208 ? 0.1663 0.1424 0.1596 0.0240 0.0073 -0.0062 198 PRO H O 1640 C CB . PRO A 208 ? 0.1511 0.1269 0.1334 0.0279 0.0149 -0.0037 198 PRO H CB 1641 C CG . PRO A 208 ? 0.1693 0.1429 0.1463 0.0308 0.0110 -0.0053 198 PRO H CG 1642 C CD . PRO A 208 ? 0.1546 0.1264 0.1282 0.0329 0.0092 -0.0086 198 PRO H CD 1643 N N . PHE A 209 ? 0.1189 0.0989 0.1144 0.0225 0.0126 -0.0036 199 PHE H N 1644 C CA . PHE A 209 ? 0.1180 0.1008 0.1178 0.0201 0.0124 -0.0020 199 PHE H CA 1645 C C . PHE A 209 ? 0.1237 0.1093 0.1236 0.0200 0.0147 -0.0020 199 PHE H C 1646 O O . PHE A 209 ? 0.1245 0.1112 0.1239 0.0199 0.0166 -0.0024 199 PHE H O 1647 C CB . PHE A 209 ? 0.1051 0.0886 0.1064 0.0193 0.0125 -0.0004 199 PHE H CB 1648 C CG . PHE A 209 ? 0.1209 0.1083 0.1248 0.0173 0.0134 0.0023 199 PHE H CG 1649 C CD1 . PHE A 209 ? 0.1406 0.1330 0.1436 0.0174 0.0156 0.0020 199 PHE H CD1 1650 C CD2 . PHE A 209 ? 0.1426 0.1283 0.1497 0.0153 0.0123 0.0051 199 PHE H CD2 1651 C CE1 . PHE A 209 ? 0.1633 0.1605 0.1671 0.0166 0.0171 0.0043 199 PHE H CE1 1652 C CE2 . PHE A 209 ? 0.1906 0.1811 0.1997 0.0134 0.0144 0.0087 199 PHE H CE2 1653 C CZ . PHE A 209 ? 0.1688 0.1657 0.1754 0.0146 0.0171 0.0083 199 PHE H CZ 1654 N N . VAL A 210 ? 0.1028 0.0896 0.1042 0.0203 0.0141 -0.0021 200 VAL H N 1655 C CA . VAL A 210 ? 0.1145 0.1017 0.1157 0.0214 0.0158 -0.0026 200 VAL H CA 1656 C C . VAL A 210 ? 0.1395 0.1322 0.1444 0.0213 0.0167 -0.0029 200 VAL H C 1657 O O . VAL A 210 ? 0.1595 0.1566 0.1682 0.0202 0.0161 -0.0017 200 VAL H O 1658 C CB . VAL A 210 ? 0.1071 0.0907 0.1056 0.0239 0.0148 -0.0025 200 VAL H CB 1659 C CG1 . VAL A 210 ? 0.1528 0.1318 0.1457 0.0247 0.0152 -0.0017 200 VAL H CG1 1660 C CG2 . VAL A 210 ? 0.1223 0.1091 0.1238 0.0250 0.0115 -0.0028 200 VAL H CG2 1661 N N . MET A 211 ? 0.1051 0.0976 0.1094 0.0224 0.0183 -0.0046 201 MET H N 1662 C CA . MET A 211 ? 0.1090 0.1071 0.1154 0.0237 0.0197 -0.0059 201 MET H CA 1663 C C . MET A 211 ? 0.1382 0.1325 0.1445 0.0269 0.0198 -0.0083 201 MET H C 1664 O O . MET A 211 ? 0.1374 0.1241 0.1414 0.0267 0.0197 -0.0088 201 MET H O 1665 C CB . MET A 211 ? 0.1239 0.1253 0.1279 0.0229 0.0211 -0.0070 201 MET H CB 1666 C CG . MET A 211 ? 0.1152 0.1185 0.1186 0.0206 0.0207 -0.0038 201 MET H CG 1667 S SD . MET A 211 ? 0.1649 0.1725 0.1636 0.0209 0.0213 -0.0042 201 MET H SD 1668 C CE . MET A 211 ? 0.1803 0.1965 0.1792 0.0221 0.0246 -0.0023 201 MET H CE 1669 N N . LYS A 212 ? 0.1053 0.1048 0.1149 0.0299 0.0204 -0.0093 202 LYS H N 1670 C CA . LYS A 212 ? 0.1209 0.1155 0.1305 0.0342 0.0201 -0.0117 202 LYS H CA 1671 C C . LYS A 212 ? 0.1343 0.1303 0.1427 0.0360 0.0220 -0.0163 202 LYS H C 1672 O O . LYS A 212 ? 0.1350 0.1406 0.1448 0.0377 0.0240 -0.0175 202 LYS H O 1673 C CB . LYS A 212 ? 0.1327 0.1326 0.1473 0.0380 0.0188 -0.0110 202 LYS H CB 1674 C CG . LYS A 212 ? 0.1439 0.1373 0.1582 0.0438 0.0180 -0.0131 202 LYS H CG 1675 C CD . LYS A 212 ? 0.1300 0.1289 0.1494 0.0484 0.0155 -0.0120 202 LYS H CD 1676 C CE . LYS A 212 ? 0.1638 0.1557 0.1830 0.0555 0.0147 -0.0140 202 LYS H CE 1677 N NZ . LYS A 212 ? 0.1586 0.1547 0.1819 0.0611 0.0111 -0.0124 202 LYS H NZ 1678 N N . SER A 213 ? 0.1457 0.1322 0.1514 0.0356 0.0214 -0.0190 203 SER H N 1679 C CA . SER A 213 ? 0.1560 0.1426 0.1599 0.0374 0.0220 -0.0250 203 SER H CA 1680 C C . SER A 213 ? 0.1536 0.1430 0.1591 0.0440 0.0230 -0.0285 203 SER H C 1681 O O . SER A 213 ? 0.1905 0.1732 0.1982 0.0474 0.0219 -0.0280 203 SER H O 1682 C CB . SER A 213 ? 0.1707 0.1453 0.1739 0.0351 0.0205 -0.0280 203 SER H CB 1683 O OG . SER A 213 ? 0.1945 0.1677 0.1962 0.0379 0.0199 -0.0355 203 SER H OG 1684 N N . PRO A 214 ? 0.1774 0.1770 0.1811 0.0466 0.0252 -0.0318 204 PRO H N 1685 C CA . PRO A 214 ? 0.1536 0.1577 0.1591 0.0539 0.0268 -0.0360 204 PRO H CA 1686 C C . PRO A 214 ? 0.1608 0.1531 0.1635 0.0579 0.0251 -0.0440 204 PRO H C 1687 O O . PRO A 214 ? 0.1743 0.1674 0.1783 0.0652 0.0259 -0.0485 204 PRO H O 1688 C CB . PRO A 214 ? 0.1512 0.1711 0.1545 0.0548 0.0308 -0.0361 204 PRO H CB 1689 C CG . PRO A 214 ? 0.1359 0.1540 0.1328 0.0496 0.0298 -0.0356 204 PRO H CG 1690 C CD . PRO A 214 ? 0.1604 0.1687 0.1599 0.0438 0.0266 -0.0311 204 PRO H CD 1691 N N . PHE A 215 A 0.1785 0.1601 0.1787 0.0532 0.0225 -0.0459 204 PHE H N 1692 C CA . PHE A 215 A 0.2004 0.1689 0.1994 0.0552 0.0200 -0.0538 204 PHE H CA 1693 C C . PHE A 215 A 0.1683 0.1206 0.1714 0.0556 0.0183 -0.0514 204 PHE H C 1694 O O . PHE A 215 A 0.1817 0.1237 0.1855 0.0610 0.0170 -0.0569 204 PHE H O 1695 C CB . PHE A 215 A 0.1936 0.1595 0.1900 0.0493 0.0176 -0.0573 204 PHE H CB 1696 C CG . PHE A 215 A 0.2010 0.1817 0.1912 0.0499 0.0188 -0.0593 204 PHE H CG 1697 C CD1 . PHE A 215 A 0.2474 0.2325 0.2315 0.0559 0.0188 -0.0681 204 PHE H CD1 1698 C CD2 . PHE A 215 A 0.2293 0.2189 0.2189 0.0452 0.0198 -0.0521 204 PHE H CD2 1699 C CE1 . PHE A 215 A 0.2694 0.2684 0.2456 0.0571 0.0202 -0.0686 204 PHE H CE1 1700 C CE2 . PHE A 215 A 0.2616 0.2635 0.2446 0.0461 0.0209 -0.0523 204 PHE H CE2 1701 C CZ . PHE A 215 A 0.2649 0.2718 0.2407 0.0520 0.0213 -0.0600 204 PHE H CZ 1702 N N . ASN A 216 B 0.2012 0.1506 0.2063 0.0506 0.0183 -0.0431 204 ASN H N 1703 C CA . ASN A 216 B 0.2339 0.1677 0.2410 0.0511 0.0171 -0.0390 204 ASN H CA 1704 C C . ASN A 216 B 0.2221 0.1596 0.2296 0.0526 0.0175 -0.0306 204 ASN H C 1705 O O . ASN A 216 B 0.2086 0.1342 0.2156 0.0534 0.0167 -0.0256 204 ASN H O 1706 C CB . ASN A 216 B 0.1974 0.1195 0.2058 0.0432 0.0164 -0.0377 204 ASN H CB 1707 C CG . ASN A 216 B 0.1929 0.1237 0.2011 0.0364 0.0177 -0.0319 204 ASN H CG 1708 O OD1 . ASN A 216 B 0.2014 0.1443 0.2078 0.0373 0.0186 -0.0286 204 ASN H OD1 1709 N ND2 . ASN A 216 B 0.2455 0.1697 0.2564 0.0296 0.0177 -0.0308 204 ASN H ND2 1710 N N . ASN A 217 ? 0.2190 0.1727 0.2270 0.0532 0.0186 -0.0291 205 ASN H N 1711 C CA . ASN A 217 ? 0.1900 0.1501 0.1995 0.0549 0.0179 -0.0231 205 ASN H CA 1712 C C . ASN A 217 ? 0.1833 0.1365 0.1898 0.0504 0.0171 -0.0164 205 ASN H C 1713 O O . ASN A 217 ? 0.2461 0.1981 0.2518 0.0535 0.0153 -0.0120 205 ASN H O 1714 C CB . ASN A 217 ? 0.2531 0.2118 0.2654 0.0636 0.0165 -0.0242 205 ASN H CB 1715 C CG . ASN A 217 ? 0.4411 0.4104 0.4567 0.0689 0.0183 -0.0308 205 ASN H CG 1716 O OD1 . ASN A 217 ? 0.3536 0.3397 0.3727 0.0686 0.0202 -0.0306 205 ASN H OD1 1717 N ND2 . ASN A 217 ? 0.5983 0.5576 0.6128 0.0737 0.0181 -0.0369 205 ASN H ND2 1718 N N . ARG A 218 ? 0.1646 0.1149 0.1694 0.0438 0.0183 -0.0160 206 ARG H N 1719 C CA . ARG A 218 ? 0.1808 0.1273 0.1828 0.0395 0.0187 -0.0102 206 ARG H CA 1720 C C . ARG A 218 ? 0.1614 0.1192 0.1633 0.0356 0.0191 -0.0094 206 ARG H C 1721 O O . ARG A 218 ? 0.1521 0.1173 0.1557 0.0338 0.0197 -0.0129 206 ARG H O 1722 C CB . ARG A 218 ? 0.2307 0.1660 0.2329 0.0348 0.0201 -0.0099 206 ARG H CB 1723 C CG . ARG A 218 ? 0.2742 0.1939 0.2760 0.0373 0.0200 -0.0081 206 ARG H CG 1724 C CD . ARG A 218 ? 0.2873 0.1975 0.2921 0.0306 0.0218 -0.0077 206 ARG H CD 1725 N NE . ARG A 218 ? 0.3101 0.2032 0.3161 0.0324 0.0214 -0.0074 206 ARG H NE 1726 C CZ . ARG A 218 ? 0.2760 0.1563 0.2800 0.0316 0.0232 0.0006 206 ARG H CZ 1727 N NH1 . ARG A 218 ? 0.2439 0.1281 0.2437 0.0293 0.0259 0.0082 206 ARG H NH1 1728 N NH2 . ARG A 218 ? 0.3273 0.1902 0.3330 0.0334 0.0225 0.0008 206 ARG H NH2 1729 N N . TRP A 219 ? 0.1335 0.0919 0.1325 0.0348 0.0186 -0.0048 207 TRP H N 1730 C CA . TRP A 219 ? 0.1315 0.0978 0.1302 0.0314 0.0186 -0.0043 207 TRP H CA 1731 C C . TRP A 219 ? 0.1625 0.1265 0.1607 0.0267 0.0207 -0.0039 207 TRP H C 1732 O O . TRP A 219 ? 0.1667 0.1236 0.1632 0.0255 0.0223 -0.0012 207 TRP H O 1733 C CB . TRP A 219 ? 0.1520 0.1200 0.1478 0.0332 0.0165 -0.0012 207 TRP H CB 1734 C CG . TRP A 219 ? 0.1170 0.0912 0.1163 0.0371 0.0137 -0.0022 207 TRP H CG 1735 C CD1 . TRP A 219 ? 0.1372 0.1086 0.1363 0.0424 0.0118 -0.0016 207 TRP H CD1 1736 C CD2 . TRP A 219 ? 0.1186 0.1034 0.1234 0.0358 0.0125 -0.0038 207 TRP H CD2 1737 N NE1 . TRP A 219 ? 0.1370 0.1188 0.1424 0.0447 0.0094 -0.0033 207 TRP H NE1 1738 C CE2 . TRP A 219 ? 0.1316 0.1217 0.1410 0.0400 0.0101 -0.0044 207 TRP H CE2 1739 C CE3 . TRP A 219 ? 0.1467 0.1369 0.1538 0.0314 0.0133 -0.0042 207 TRP H CE3 1740 C CZ2 . TRP A 219 ? 0.1538 0.1557 0.1715 0.0390 0.0089 -0.0055 207 TRP H CZ2 1741 C CZ3 . TRP A 219 ? 0.1698 0.1693 0.1837 0.0304 0.0122 -0.0045 207 TRP H CZ3 1742 C CH2 . TRP A 219 ? 0.1517 0.1576 0.1715 0.0337 0.0103 -0.0052 207 TRP H CH2 1743 N N . TYR A 220 ? 0.1272 0.0983 0.1274 0.0242 0.0208 -0.0061 208 TYR H N 1744 C CA . TYR A 220 ? 0.1311 0.1032 0.1323 0.0204 0.0219 -0.0063 208 TYR H CA 1745 C C . TYR A 220 ? 0.1280 0.1056 0.1281 0.0199 0.0214 -0.0049 208 TYR H C 1746 O O . TYR A 220 ? 0.1580 0.1400 0.1582 0.0208 0.0200 -0.0050 208 TYR H O 1747 C CB . TYR A 220 ? 0.1174 0.0924 0.1214 0.0190 0.0214 -0.0109 208 TYR H CB 1748 C CG . TYR A 220 ? 0.1308 0.0983 0.1368 0.0188 0.0215 -0.0138 208 TYR H CG 1749 C CD1 . TYR A 220 ? 0.1640 0.1269 0.1738 0.0147 0.0224 -0.0140 208 TYR H CD1 1750 C CD2 . TYR A 220 ? 0.1292 0.0942 0.1343 0.0226 0.0208 -0.0164 208 TYR H CD2 1751 C CE1 . TYR A 220 ? 0.1756 0.1296 0.1885 0.0138 0.0221 -0.0168 208 TYR H CE1 1752 C CE2 . TYR A 220 ? 0.1925 0.1483 0.1995 0.0230 0.0205 -0.0196 208 TYR H CE2 1753 C CZ . TYR A 220 ? 0.2300 0.1793 0.2408 0.0182 0.0209 -0.0198 208 TYR H CZ 1754 O OH . TYR A 220 ? 0.2111 0.1492 0.2249 0.0177 0.0201 -0.0233 208 TYR H OH 1755 N N . GLN A 221 ? 0.1131 0.0904 0.1130 0.0183 0.0228 -0.0035 209 GLN H N 1756 C CA . GLN A 221 ? 0.1054 0.0868 0.1043 0.0188 0.0221 -0.0030 209 GLN H CA 1757 C C . GLN A 221 ? 0.1243 0.1112 0.1268 0.0173 0.0215 -0.0049 209 GLN H C 1758 O O . GLN A 221 ? 0.1251 0.1141 0.1311 0.0155 0.0226 -0.0058 209 GLN H O 1759 C CB . GLN A 221 ? 0.1388 0.1187 0.1348 0.0195 0.0240 -0.0010 209 GLN H CB 1760 C CG . GLN A 221 ? 0.1066 0.0897 0.1018 0.0210 0.0228 -0.0018 209 GLN H CG 1761 C CD . GLN A 221 ? 0.1313 0.1137 0.1219 0.0234 0.0247 -0.0009 209 GLN H CD 1762 O OE1 . GLN A 221 ? 0.1640 0.1438 0.1507 0.0240 0.0273 0.0014 209 GLN H OE1 1763 N NE2 . GLN A 221 ? 0.1312 0.1153 0.1211 0.0255 0.0234 -0.0027 209 GLN H NE2 1764 N N . MET A 222 ? 0.1085 0.0981 0.1103 0.0180 0.0196 -0.0050 210 MET H N 1765 C CA . MET A 222 ? 0.1314 0.1261 0.1345 0.0177 0.0185 -0.0061 210 MET H CA 1766 C C . MET A 222 ? 0.1384 0.1344 0.1417 0.0189 0.0175 -0.0047 210 MET H C 1767 O O . MET A 222 ? 0.1288 0.1292 0.1339 0.0194 0.0164 -0.0055 210 MET H O 1768 C CB . MET A 222 ? 0.1351 0.1322 0.1363 0.0183 0.0178 -0.0058 210 MET H CB 1769 C CG . MET A 222 ? 0.2029 0.1992 0.2039 0.0186 0.0187 -0.0078 210 MET H CG 1770 S SD . MET A 222 ? 0.2305 0.2244 0.2337 0.0174 0.0188 -0.0122 210 MET H SD 1771 C CE . MET A 222 ? 0.2755 0.2765 0.2784 0.0172 0.0164 -0.0150 210 MET H CE 1772 N N . GLY A 223 ? 0.1172 0.1092 0.1186 0.0200 0.0173 -0.0033 211 GLY H N 1773 C CA . GLY A 223 ? 0.1129 0.1042 0.1141 0.0220 0.0160 -0.0028 211 GLY H CA 1774 C C . GLY A 223 ? 0.1134 0.1010 0.1124 0.0239 0.0164 -0.0036 211 GLY H C 1775 O O . GLY A 223 ? 0.1379 0.1231 0.1345 0.0236 0.0172 -0.0038 211 GLY H O 1776 N N . ILE A 224 ? 0.1126 0.0997 0.1117 0.0267 0.0156 -0.0044 212 ILE H N 1777 C CA . ILE A 224 ? 0.1279 0.1113 0.1234 0.0298 0.0155 -0.0063 212 ILE H CA 1778 C C . ILE A 224 ? 0.1232 0.1003 0.1185 0.0316 0.0118 -0.0070 212 ILE H C 1779 O O . ILE A 224 ? 0.1369 0.1144 0.1348 0.0327 0.0106 -0.0057 212 ILE H O 1780 C CB . ILE A 224 ? 0.1364 0.1254 0.1328 0.0326 0.0188 -0.0076 212 ILE H CB 1781 C CG1 . ILE A 224 ? 0.1370 0.1312 0.1356 0.0295 0.0228 -0.0062 212 ILE H CG1 1782 C CG2 . ILE A 224 ? 0.1501 0.1356 0.1405 0.0371 0.0191 -0.0103 212 ILE H CG2 1783 C CD1 . ILE A 224 ? 0.1542 0.1569 0.1578 0.0306 0.0266 -0.0066 212 ILE H CD1 1784 N N . VAL A 225 ? 0.1400 0.1108 0.1324 0.0320 0.0093 -0.0089 213 VAL H N 1785 C CA . VAL A 225 ? 0.1243 0.0868 0.1176 0.0331 0.0053 -0.0101 213 VAL H CA 1786 C C . VAL A 225 ? 0.1414 0.1027 0.1340 0.0386 0.0053 -0.0123 213 VAL H C 1787 O O . VAL A 225 ? 0.1540 0.1178 0.1428 0.0427 0.0071 -0.0158 213 VAL H O 1788 C CB . VAL A 225 ? 0.1391 0.0956 0.1300 0.0328 0.0017 -0.0138 213 VAL H CB 1789 C CG1 . VAL A 225 ? 0.1537 0.0998 0.1473 0.0330 -0.0030 -0.0156 213 VAL H CG1 1790 C CG2 . VAL A 225 ? 0.1435 0.1031 0.1367 0.0282 0.0014 -0.0118 213 VAL H CG2 1791 N N . SER A 226 ? 0.1565 0.1147 0.1524 0.0394 0.0037 -0.0098 214 SER H N 1792 C CA . SER A 226 ? 0.1429 0.1018 0.1394 0.0457 0.0036 -0.0114 214 SER H CA 1793 C C . SER A 226 ? 0.1487 0.0947 0.1455 0.0489 -0.0008 -0.0124 214 SER H C 1794 O O . SER A 226 ? 0.1783 0.1200 0.1730 0.0546 -0.0019 -0.0177 214 SER H O 1795 C CB . SER A 226 ? 0.1352 0.1036 0.1355 0.0456 0.0052 -0.0077 214 SER H CB 1796 O OG . SER A 226 ? 0.1592 0.1311 0.1618 0.0522 0.0049 -0.0094 214 SER H OG 1797 N N . TRP A 227 ? 0.1696 0.1089 0.1689 0.0456 -0.0030 -0.0071 215 TRP H N 1798 C CA . TRP A 227 ? 0.2062 0.1310 0.2066 0.0482 -0.0072 -0.0069 215 TRP H CA 1799 C C . TRP A 227 ? 0.1872 0.1037 0.1905 0.0417 -0.0087 -0.0003 215 TRP H C 1800 O O . TRP A 227 ? 0.1858 0.1096 0.1899 0.0361 -0.0062 0.0044 215 TRP H O 1801 C CB . TRP A 227 ? 0.1965 0.1220 0.1973 0.0560 -0.0078 -0.0061 215 TRP H CB 1802 C CG . TRP A 227 ? 0.1855 0.1196 0.1873 0.0558 -0.0067 0.0007 215 TRP H CG 1803 C CD1 . TRP A 227 ? 0.1837 0.1338 0.1864 0.0564 -0.0040 0.0004 215 TRP H CD1 1804 C CD2 . TRP A 227 ? 0.2056 0.1324 0.2070 0.0556 -0.0088 0.0085 215 TRP H CD2 1805 N NE1 . TRP A 227 ? 0.1991 0.1529 0.2015 0.0568 -0.0051 0.0064 215 TRP H NE1 1806 C CE2 . TRP A 227 ? 0.1910 0.1309 0.1916 0.0568 -0.0077 0.0119 215 TRP H CE2 1807 C CE3 . TRP A 227 ? 0.2492 0.1591 0.2508 0.0542 -0.0116 0.0133 215 TRP H CE3 1808 C CZ2 . TRP A 227 ? 0.2033 0.1408 0.2010 0.0578 -0.0093 0.0200 215 TRP H CZ2 1809 C CZ3 . TRP A 227 ? 0.2647 0.1716 0.2644 0.0545 -0.0122 0.0226 215 TRP H CZ3 1810 C CH2 . TRP A 227 ? 0.2204 0.1415 0.2172 0.0568 -0.0111 0.0259 215 TRP H CH2 1811 N N . GLY A 228 ? 0.2006 0.1013 0.2059 0.0426 -0.0126 -0.0001 216 GLY H N 1812 C CA . GLY A 228 ? 0.1905 0.0816 0.2001 0.0359 -0.0137 0.0070 216 GLY H CA 1813 C C . GLY A 228 ? 0.2191 0.0904 0.2312 0.0383 -0.0185 0.0058 216 GLY H C 1814 O O . GLY A 228 ? 0.2904 0.1555 0.3009 0.0440 -0.0216 -0.0029 216 GLY H O 1815 N N . GLU A 229 ? 0.2193 0.0801 0.2349 0.0343 -0.0189 0.0148 217 GLU H N 1816 C CA . GLU A 229 ? 0.2408 0.0798 0.2597 0.0356 -0.0237 0.0150 217 GLU H CA 1817 C C . GLU A 229 ? 0.3038 0.1343 0.3311 0.0259 -0.0260 0.0129 217 GLU H C 1818 O O . GLU A 229 ? 0.3107 0.1412 0.3441 0.0170 -0.0238 0.0214 217 GLU H O 1819 C CB . GLU A 229 ? 0.3059 0.1377 0.3232 0.0372 -0.0225 0.0273 217 GLU H CB 1820 C CG . GLU A 229 ? 0.3287 0.1701 0.3390 0.0478 -0.0219 0.0277 217 GLU H CG 1821 C CD . GLU A 229 ? 0.4254 0.2624 0.4321 0.0505 -0.0213 0.0401 217 GLU H CD 1822 O OE1 . GLU A 229 ? 0.4916 0.3387 0.4956 0.0457 -0.0173 0.0484 217 GLU H OE1 1823 O OE2 . GLU A 229 ? 0.5798 0.4088 0.5858 0.0568 -0.0225 0.0407 217 GLU H OE2 1824 N N . GLY A 230 ? 0.2780 0.1052 0.3050 0.0274 -0.0296 0.0010 219 GLY H N 1825 C CA . GLY A 230 ? 0.3075 0.1318 0.3420 0.0188 -0.0329 -0.0038 219 GLY H CA 1826 C C . GLY A 230 ? 0.2691 0.1095 0.3054 0.0146 -0.0310 -0.0045 219 GLY H C 1827 O O . GLY A 230 ? 0.2864 0.1416 0.3148 0.0196 -0.0270 -0.0050 219 GLY H O 1828 N N . CYS A 231 ? 0.2588 0.1002 0.3050 0.0051 -0.0327 -0.0045 220 CYS H N 1829 C CA . CYS A 231 ? 0.2506 0.1113 0.2987 0.0005 -0.0296 -0.0040 220 CYS H CA 1830 C C . CYS A 231 ? 0.2498 0.1127 0.3116 -0.0108 -0.0278 0.0041 220 CYS H C 1831 O O . CYS A 231 ? 0.2671 0.1179 0.3400 -0.0173 -0.0324 0.0028 220 CYS H O 1832 C CB . CYS A 231 ? 0.2865 0.1516 0.3323 0.0026 -0.0346 -0.0165 220 CYS H CB 1833 S SG . CYS A 231 ? 0.2869 0.1492 0.3174 0.0156 -0.0362 -0.0266 220 CYS H SG 1834 N N . ASP A 232 ? 0.2471 0.1259 0.3084 -0.0130 -0.0209 0.0120 221 ASP H N 1835 C CA . ASP A 232 ? 0.2497 0.1358 0.3233 -0.0228 -0.0172 0.0202 221 ASP H CA 1836 C C . ASP A 232 ? 0.2268 0.0974 0.3081 -0.0286 -0.0165 0.0297 221 ASP H C 1837 O O . ASP A 232 ? 0.2780 0.1481 0.3742 -0.0384 -0.0165 0.0333 221 ASP H O 1838 C CB . ASP A 232 ? 0.2355 0.1292 0.3206 -0.0286 -0.0215 0.0129 221 ASP H CB 1839 C CG . ASP A 232 ? 0.2698 0.1787 0.3676 -0.0371 -0.0161 0.0206 221 ASP H CG 1840 O OD1 . ASP A 232 ? 0.2162 0.1374 0.3081 -0.0350 -0.0086 0.0277 221 ASP H OD1 1841 O OD2 . ASP A 232 ? 0.2571 0.1663 0.3711 -0.0456 -0.0196 0.0190 221 ASP H OD2 1842 N N . ARG A 233 A 0.2502 0.1086 0.3222 -0.0224 -0.0159 0.0341 221 ARG H N 1843 C CA . ARG A 233 A 0.3190 0.1632 0.3949 -0.0267 -0.0142 0.0449 221 ARG H CA 1844 C C . ARG A 233 A 0.2493 0.1051 0.3247 -0.0302 -0.0053 0.0592 221 ARG H C 1845 O O . ARG A 233 A 0.2658 0.1362 0.3305 -0.0244 -0.0012 0.0603 221 ARG H O 1846 C CB . ARG A 233 A 0.3223 0.1512 0.3861 -0.0172 -0.0168 0.0439 221 ARG H CB 1847 C CG . ARG A 233 A 0.3230 0.1404 0.3858 -0.0130 -0.0243 0.0301 221 ARG H CG 1848 C CD . ARG A 233 A 0.3910 0.1934 0.4445 -0.0048 -0.0254 0.0311 221 ARG H CD 1849 N NE . ARG A 233 A 0.3773 0.1726 0.4275 0.0019 -0.0311 0.0175 221 ARG H NE 1850 C CZ . ARG A 233 A 0.4614 0.2491 0.5030 0.0121 -0.0321 0.0149 221 ARG H CZ 1851 N NH1 . ARG A 233 A 0.4889 0.2742 0.5246 0.0169 -0.0286 0.0250 221 ARG H NH1 1852 N NH2 . ARG A 233 A 0.4518 0.2356 0.4907 0.0179 -0.0364 0.0024 221 ARG H NH2 1853 N N . ASP A 234 ? 0.2662 0.1201 0.3485 -0.0385 -0.0018 0.0674 222 ASP H N 1854 C CA . ASP A 234 ? 0.3306 0.1948 0.4088 -0.0404 0.0071 0.0812 222 ASP H CA 1855 C C . ASP A 234 ? 0.3217 0.1805 0.3824 -0.0304 0.0084 0.0871 222 ASP H C 1856 O O . ASP A 234 ? 0.2949 0.1362 0.3496 -0.0258 0.0041 0.0863 222 ASP H O 1857 C CB . ASP A 234 ? 0.3172 0.1772 0.4039 -0.0500 0.0105 0.0891 222 ASP H CB 1858 C CG . ASP A 234 ? 0.3543 0.2248 0.4598 -0.0603 0.0102 0.0846 222 ASP H CG 1859 O OD1 . ASP A 234 ? 0.3318 0.2185 0.4425 -0.0602 0.0104 0.0792 222 ASP H OD1 1860 O OD2 . ASP A 234 ? 0.4288 0.2915 0.5444 -0.0684 0.0097 0.0868 222 ASP H OD2 1861 N N . GLY A 235 ? 0.3324 0.2068 0.3849 -0.0265 0.0140 0.0925 223 GLY H N 1862 C CA . GLY A 235 ? 0.2627 0.1351 0.2986 -0.0170 0.0149 0.0983 223 GLY H CA 1863 C C . GLY A 235 ? 0.2772 0.1489 0.3054 -0.0068 0.0094 0.0885 223 GLY H C 1864 O O . GLY A 235 ? 0.3252 0.1981 0.3410 0.0017 0.0092 0.0917 223 GLY H O 1865 N N . LYS A 236 ? 0.2401 0.1118 0.2746 -0.0072 0.0046 0.0754 224 LYS H N 1866 C CA . LYS A 236 ? 0.2717 0.1479 0.2984 0.0018 0.0008 0.0644 224 LYS H CA 1867 C C . LYS A 236 ? 0.2320 0.1285 0.2578 0.0011 0.0035 0.0577 224 LYS H C 1868 O O . LYS A 236 ? 0.2323 0.1374 0.2655 -0.0061 0.0066 0.0589 224 LYS H O 1869 C CB . LYS A 236 ? 0.2330 0.0946 0.2645 0.0037 -0.0062 0.0542 224 LYS H CB 1870 C CG . LYS A 236 ? 0.2629 0.1014 0.2956 0.0058 -0.0099 0.0590 224 LYS H CG 1871 C CD . LYS A 236 ? 0.3051 0.1420 0.3263 0.0161 -0.0101 0.0640 224 LYS H CD 1872 C CE . LYS A 236 ? 0.3763 0.1932 0.3945 0.0196 -0.0135 0.0650 224 LYS H CE 1873 N NZ . LYS A 236 ? 0.4352 0.2517 0.4427 0.0311 -0.0148 0.0684 224 LYS H NZ 1874 N N . TYR A 237 ? 0.2143 0.1185 0.2322 0.0085 0.0021 0.0509 225 TYR H N 1875 C CA . TYR A 237 ? 0.1883 0.1092 0.2047 0.0086 0.0043 0.0447 225 TYR H CA 1876 C C . TYR A 237 ? 0.2053 0.1265 0.2196 0.0139 0.0007 0.0339 225 TYR H C 1877 O O . TYR A 237 ? 0.2349 0.1476 0.2465 0.0196 -0.0026 0.0317 225 TYR H O 1878 C CB . TYR A 237 ? 0.1997 0.1332 0.2074 0.0115 0.0085 0.0495 225 TYR H CB 1879 C CG . TYR A 237 ? 0.1816 0.1165 0.1897 0.0069 0.0132 0.0605 225 TYR H CG 1880 C CD1 . TYR A 237 ? 0.1996 0.1448 0.2136 0.0008 0.0177 0.0616 225 TYR H CD1 1881 C CD2 . TYR A 237 ? 0.1981 0.1238 0.2013 0.0090 0.0135 0.0704 225 TYR H CD2 1882 C CE1 . TYR A 237 ? 0.2255 0.1734 0.2406 -0.0036 0.0233 0.0723 225 TYR H CE1 1883 C CE2 . TYR A 237 ? 0.2382 0.1648 0.2411 0.0046 0.0188 0.0819 225 TYR H CE2 1884 C CZ . TYR A 237 ? 0.2559 0.1944 0.2651 -0.0019 0.0242 0.0828 225 TYR H CZ 1885 O OH . TYR A 237 ? 0.3352 0.2766 0.3446 -0.0063 0.0308 0.0949 225 TYR H OH 1886 N N . GLY A 238 ? 0.1806 0.1116 0.1962 0.0123 0.0015 0.0276 226 GLY H N 1887 C CA . GLY A 238 ? 0.1864 0.1197 0.1988 0.0171 -0.0004 0.0189 226 GLY H CA 1888 C C . GLY A 238 ? 0.1680 0.1112 0.1743 0.0219 0.0017 0.0189 226 GLY H C 1889 O O . GLY A 238 ? 0.1721 0.1242 0.1765 0.0204 0.0048 0.0227 226 GLY H O 1890 N N . PHE A 239 ? 0.1604 0.1027 0.1642 0.0277 0.0001 0.0143 227 PHE H N 1891 C CA . PHE A 239 ? 0.1826 0.1356 0.1833 0.0315 0.0015 0.0135 227 PHE H CA 1892 C C . PHE A 239 ? 0.1605 0.1207 0.1613 0.0321 0.0030 0.0070 227 PHE H C 1893 O O . PHE A 239 ? 0.1750 0.1308 0.1759 0.0333 0.0021 0.0024 227 PHE H O 1894 C CB . PHE A 239 ? 0.1588 0.1085 0.1583 0.0380 -0.0009 0.0147 227 PHE H CB 1895 C CG . PHE A 239 ? 0.1518 0.0972 0.1490 0.0383 -0.0017 0.0229 227 PHE H CG 1896 C CD1 . PHE A 239 ? 0.1814 0.1130 0.1800 0.0360 -0.0029 0.0279 227 PHE H CD1 1897 C CD2 . PHE A 239 ? 0.1505 0.1055 0.1438 0.0408 -0.0014 0.0260 227 PHE H CD2 1898 C CE1 . PHE A 239 ? 0.2027 0.1298 0.1981 0.0361 -0.0027 0.0373 227 PHE H CE1 1899 C CE2 . PHE A 239 ? 0.1617 0.1131 0.1503 0.0420 -0.0020 0.0344 227 PHE H CE2 1900 C CZ . PHE A 239 ? 0.2269 0.1641 0.2162 0.0397 -0.0021 0.0409 227 PHE H CZ 1901 N N . TYR A 240 ? 0.1338 0.1045 0.1339 0.0314 0.0053 0.0069 228 TYR H N 1902 C CA . TYR A 240 ? 0.1341 0.1112 0.1347 0.0304 0.0075 0.0027 228 TYR H CA 1903 C C . TYR A 240 ? 0.1415 0.1279 0.1437 0.0326 0.0084 0.0011 228 TYR H C 1904 O O . TYR A 240 ? 0.1309 0.1220 0.1330 0.0331 0.0074 0.0030 228 TYR H O 1905 C CB . TYR A 240 ? 0.1327 0.1124 0.1331 0.0258 0.0093 0.0036 228 TYR H CB 1906 C CG . TYR A 240 ? 0.1256 0.0989 0.1271 0.0230 0.0082 0.0048 228 TYR H CG 1907 C CD1 . TYR A 240 ? 0.1687 0.1386 0.1717 0.0209 0.0076 0.0096 228 TYR H CD1 1908 C CD2 . TYR A 240 ? 0.1152 0.0863 0.1168 0.0225 0.0076 0.0013 228 TYR H CD2 1909 C CE1 . TYR A 240 ? 0.1566 0.1217 0.1636 0.0173 0.0065 0.0105 228 TYR H CE1 1910 C CE2 . TYR A 240 ? 0.1574 0.1239 0.1618 0.0199 0.0054 0.0014 228 TYR H CE2 1911 C CZ . TYR A 240 ? 0.1504 0.1142 0.1588 0.0167 0.0049 0.0058 228 TYR H CZ 1912 O OH . TYR A 240 ? 0.1903 0.1506 0.2042 0.0129 0.0027 0.0057 228 TYR H OH 1913 N N . THR A 241 ? 0.1320 0.1219 0.1358 0.0337 0.0104 -0.0025 229 THR H N 1914 C CA . THR A 241 ? 0.1077 0.1079 0.1159 0.0340 0.0118 -0.0042 229 THR H CA 1915 C C . THR A 241 ? 0.1313 0.1355 0.1401 0.0295 0.0127 -0.0041 229 THR H C 1916 O O . THR A 241 ? 0.1441 0.1446 0.1507 0.0266 0.0143 -0.0039 229 THR H O 1917 C CB . THR A 241 ? 0.1162 0.1195 0.1263 0.0353 0.0152 -0.0068 229 THR H CB 1918 O OG1 . THR A 241 ? 0.1372 0.1357 0.1453 0.0405 0.0142 -0.0081 229 THR H OG1 1919 C CG2 . THR A 241 ? 0.1363 0.1516 0.1541 0.0350 0.0168 -0.0081 229 THR H CG2 1920 N N . HIS A 242 ? 0.1208 0.1324 0.1325 0.0296 0.0109 -0.0048 230 HIS H N 1921 C CA . HIS A 242 ? 0.1133 0.1284 0.1252 0.0261 0.0108 -0.0062 230 HIS H CA 1922 C C . HIS A 242 ? 0.1268 0.1456 0.1449 0.0228 0.0134 -0.0091 230 HIS H C 1923 O O . HIS A 242 ? 0.1410 0.1682 0.1665 0.0225 0.0128 -0.0113 230 HIS H O 1924 C CB . HIS A 242 ? 0.1178 0.1395 0.1294 0.0283 0.0068 -0.0067 230 HIS H CB 1925 C CG . HIS A 242 ? 0.1269 0.1509 0.1354 0.0263 0.0057 -0.0086 230 HIS H CG 1926 N ND1 . HIS A 242 ? 0.1616 0.1862 0.1733 0.0224 0.0070 -0.0125 230 HIS H ND1 1927 C CD2 . HIS A 242 ? 0.1731 0.1990 0.1748 0.0284 0.0032 -0.0074 230 HIS H CD2 1928 C CE1 . HIS A 242 ? 0.1488 0.1754 0.1561 0.0225 0.0051 -0.0148 230 HIS H CE1 1929 N NE2 . HIS A 242 ? 0.1736 0.2019 0.1741 0.0262 0.0030 -0.0117 230 HIS H NE2 1930 N N . VAL A 243 ? 0.1021 0.1150 0.1182 0.0202 0.0163 -0.0086 231 VAL H N 1931 C CA . VAL A 243 ? 0.1216 0.1355 0.1426 0.0172 0.0198 -0.0093 231 VAL H CA 1932 C C . VAL A 243 ? 0.1451 0.1643 0.1733 0.0135 0.0186 -0.0126 231 VAL H C 1933 O O . VAL A 243 ? 0.1435 0.1688 0.1805 0.0112 0.0204 -0.0135 231 VAL H O 1934 C CB . VAL A 243 ? 0.1194 0.1246 0.1352 0.0162 0.0222 -0.0075 231 VAL H CB 1935 C CG1 . VAL A 243 ? 0.1553 0.1597 0.1753 0.0128 0.0259 -0.0069 231 VAL H CG1 1936 C CG2 . VAL A 243 ? 0.1407 0.1420 0.1509 0.0195 0.0228 -0.0056 231 VAL H CG2 1937 N N . PHE A 244 ? 0.1638 0.1068 0.2034 0.0440 0.0079 -0.0261 232 PHE H N 1938 C CA . PHE A 244 ? 0.1695 0.0952 0.2123 0.0349 0.0107 -0.0467 232 PHE H CA 1939 C C . PHE A 244 ? 0.1685 0.1277 0.2136 0.0269 -0.0013 -0.0601 232 PHE H C 1940 O O . PHE A 244 ? 0.1952 0.1606 0.2360 0.0055 -0.0043 -0.0690 232 PHE H O 1941 C CB . PHE A 244 ? 0.2099 0.1104 0.2307 0.0340 0.0209 -0.0541 232 PHE H CB 1942 C CG . PHE A 244 ? 0.2548 0.1381 0.2623 0.0111 0.0293 -0.0817 232 PHE H CG 1943 C CD1 . PHE A 244 ? 0.2524 0.1177 0.2690 -0.0018 0.0373 -0.0821 232 PHE H CD1 1944 C CD2 . PHE A 244 ? 0.2885 0.1876 0.2669 -0.0039 0.0271 -0.1057 232 PHE H CD2 1945 C CE1 . PHE A 244 ? 0.3149 0.1692 0.3149 -0.0295 0.0456 -0.1057 232 PHE H CE1 1946 C CE2 . PHE A 244 ? 0.3064 0.2035 0.2570 -0.0377 0.0293 -0.1297 232 PHE H CE2 1947 C CZ . PHE A 244 ? 0.3600 0.2314 0.3254 -0.0496 0.0395 -0.1294 232 PHE H CZ 1948 N N . ARG A 245 ? 0.1375 0.1286 0.1843 0.0402 -0.0071 -0.0499 233 ARG H N 1949 C CA . ARG A 245 ? 0.1367 0.1801 0.1834 0.0326 -0.0190 -0.0424 233 ARG H CA 1950 C C . ARG A 245 ? 0.1466 0.2112 0.2159 0.0260 -0.0241 -0.0347 233 ARG H C 1951 O O . ARG A 245 ? 0.1456 0.2535 0.2205 0.0120 -0.0344 -0.0294 233 ARG H O 1952 C CB . ARG A 245 ? 0.1476 0.2198 0.2058 0.0555 -0.0167 -0.0227 233 ARG H CB 1953 C CG . ARG A 245 ? 0.3072 0.3769 0.3396 0.0596 -0.0133 -0.0252 233 ARG H CG 1954 C CD . ARG A 245 ? 0.3707 0.4975 0.3838 0.0447 -0.0278 -0.0180 233 ARG H CD 1955 N NE . ARG A 245 ? 0.3837 0.5682 0.4338 0.0559 -0.0340 0.0127 233 ARG H NE 1956 C CZ . ARG A 245 ? 0.4053 0.6605 0.4562 0.0449 -0.0505 0.0318 233 ARG H CZ 1957 N NH1 . ARG A 245 ? 0.4692 0.7472 0.4750 0.0165 -0.0656 0.0168 233 ARG H NH1 1958 N NH2 . ARG A 245 ? 0.3761 0.6535 0.4632 0.0546 -0.0437 0.0608 233 ARG H NH2 1959 N N . LEU A 246 ? 0.1627 0.2024 0.2448 0.0347 -0.0168 -0.0319 234 LEU H N 1960 C CA . LEU A 246 ? 0.1170 0.1713 0.2158 0.0298 -0.0161 -0.0244 234 LEU H CA 1961 C C . LEU A 246 ? 0.1748 0.2015 0.2697 0.0153 -0.0142 -0.0316 234 LEU H C 1962 O O . LEU A 246 ? 0.1680 0.1984 0.2727 0.0132 -0.0103 -0.0243 234 LEU H O 1963 C CB . LEU A 246 ? 0.1170 0.1683 0.2274 0.0472 -0.0050 -0.0158 234 LEU H CB 1964 C CG . LEU A 246 ? 0.1071 0.1749 0.2109 0.0584 0.0025 -0.0020 234 LEU H CG 1965 C CD1 . LEU A 246 ? 0.1943 0.2377 0.2756 0.0597 0.0099 -0.0078 234 LEU H CD1 1966 C CD2 . LEU A 246 ? 0.1658 0.2755 0.2993 0.0566 -0.0007 0.0084 234 LEU H CD2 1967 N N . LYS A 247 ? 0.1777 0.1738 0.2601 0.0064 -0.0113 -0.0439 235 LYS H N 1968 C CA . LYS A 247 ? 0.1974 0.1621 0.2855 -0.0024 -0.0017 -0.0442 235 LYS H CA 1969 C C . LYS A 247 ? 0.2288 0.2078 0.3271 -0.0242 -0.0016 -0.0479 235 LYS H C 1970 O O . LYS A 247 ? 0.2495 0.2141 0.3602 -0.0267 0.0074 -0.0390 235 LYS H O 1971 C CB . LYS A 247 ? 0.2652 0.1867 0.3463 -0.0049 0.0117 -0.0546 235 LYS H CB 1972 C CG . LYS A 247 ? 0.2792 0.1671 0.3774 -0.0050 0.0285 -0.0433 235 LYS H CG 1973 C CD . LYS A 247 ? 0.4121 0.2751 0.4985 -0.0049 0.0442 -0.0441 235 LYS H CD 1974 C CE . LYS A 247 ? 0.4219 0.2703 0.5294 -0.0017 0.0614 -0.0255 235 LYS H CE 1975 N NZ . LYS A 247 ? 0.5272 0.3554 0.6359 0.0003 0.0812 -0.0257 235 LYS H NZ 1976 N N . LYS A 248 ? 0.2330 0.2466 0.3290 -0.0406 -0.0122 -0.0571 236 LYS H N 1977 C CA . LYS A 248 ? 0.2561 0.2920 0.3691 -0.0655 -0.0141 -0.0600 236 LYS H CA 1978 C C . LYS A 248 ? 0.2160 0.2723 0.3533 -0.0532 -0.0118 -0.0377 236 LYS H C 1979 O O . LYS A 248 ? 0.2257 0.2762 0.3801 -0.0653 -0.0033 -0.0346 236 LYS H O 1980 C CB . LYS A 248 ? 0.2611 0.3495 0.3698 -0.0876 -0.0318 -0.0683 236 LYS H CB 1981 N N . TRP A 249 ? 0.1673 0.2425 0.3059 -0.0300 -0.0139 -0.0235 237 TRP H N 1982 C CA . TRP A 249 ? 0.1677 0.2524 0.3214 -0.0187 -0.0038 -0.0069 237 TRP H CA 1983 C C . TRP A 249 ? 0.1775 0.2229 0.3169 -0.0139 0.0071 -0.0044 237 TRP H C 1984 O O . TRP A 249 ? 0.1454 0.1907 0.2936 -0.0178 0.0174 0.0054 237 TRP H O 1985 C CB . TRP A 249 ? 0.1406 0.2428 0.2978 0.0030 0.0005 0.0030 237 TRP H CB 1986 C CG . TRP A 249 ? 0.1235 0.2202 0.2857 0.0122 0.0194 0.0126 237 TRP H CG 1987 C CD1 . TRP A 249 ? 0.1236 0.2453 0.3140 0.0108 0.0318 0.0268 237 TRP H CD1 1988 C CD2 . TRP A 249 ? 0.1504 0.2159 0.2857 0.0205 0.0302 0.0074 237 TRP H CD2 1989 N NE1 . TRP A 249 ? 0.1674 0.2675 0.3450 0.0188 0.0542 0.0282 237 TRP H NE1 1990 C CE2 . TRP A 249 ? 0.1729 0.2409 0.3129 0.0221 0.0515 0.0146 237 TRP H CE2 1991 C CE3 . TRP A 249 ? 0.1507 0.1909 0.2594 0.0241 0.0241 -0.0021 237 TRP H CE3 1992 C CZ2 . TRP A 249 ? 0.1594 0.2038 0.2674 0.0229 0.0664 0.0074 237 TRP H CZ2 1993 C CZ3 . TRP A 249 ? 0.1506 0.1764 0.2349 0.0245 0.0340 -0.0057 237 TRP H CZ3 1994 C CH2 . TRP A 249 ? 0.1920 0.2191 0.2707 0.0219 0.0547 -0.0034 237 TRP H CH2 1995 N N . ILE A 250 ? 0.1639 0.1818 0.2840 -0.0049 0.0051 -0.0088 238 ILE H N 1996 C CA . ILE A 250 ? 0.1493 0.1432 0.2593 0.0001 0.0112 0.0015 238 ILE H CA 1997 C C . ILE A 250 ? 0.1977 0.1759 0.3225 -0.0120 0.0215 0.0083 238 ILE H C 1998 O O . ILE A 250 ? 0.2106 0.1894 0.3357 -0.0109 0.0302 0.0248 238 ILE H O 1999 C CB . ILE A 250 ? 0.1554 0.1291 0.2563 0.0098 0.0068 0.0006 238 ILE H CB 2000 C CG1 . ILE A 250 ? 0.1726 0.1586 0.2624 0.0210 0.0003 -0.0050 238 ILE H CG1 2001 C CG2 . ILE A 250 ? 0.2481 0.2103 0.3492 0.0141 0.0113 0.0213 238 ILE H CG2 2002 C CD1 . ILE A 250 ? 0.2103 0.1816 0.2986 0.0301 -0.0039 -0.0047 238 ILE H CD1 2003 N N . GLN A 251 ? 0.2042 0.1669 0.3396 -0.0257 0.0241 -0.0058 239 GLN H N 2004 C CA . GLN A 251 ? 0.2327 0.1714 0.3877 -0.0405 0.0410 -0.0040 239 GLN H CA 2005 C C . GLN A 251 ? 0.2348 0.1976 0.4079 -0.0531 0.0443 0.0011 239 GLN H C 2006 O O . GLN A 251 ? 0.2928 0.2405 0.4824 -0.0562 0.0613 0.0157 239 GLN H O 2007 C CB . GLN A 251 ? 0.3229 0.2359 0.4797 -0.0603 0.0477 -0.0300 239 GLN H CB 2008 C CG . GLN A 251 ? 0.5384 0.4107 0.7133 -0.0699 0.0749 -0.0284 239 GLN H CG 2009 C CD . GLN A 251 ? 0.6387 0.4908 0.8178 -0.0427 0.0879 0.0003 239 GLN H CD 2010 O OE1 . GLN A 251 ? 0.6877 0.5360 0.8551 -0.0272 0.0833 0.0032 239 GLN H OE1 2011 N NE2 . GLN A 251 ? 0.6614 0.5107 0.8599 -0.0368 0.1028 0.0248 239 GLN H NE2 2012 N N . LYS A 252 ? 0.2225 0.2255 0.3988 -0.0584 0.0307 -0.0057 240 LYS H N 2013 C CA . LYS A 252 ? 0.1970 0.2305 0.3998 -0.0684 0.0348 0.0034 240 LYS H CA 2014 C C . LYS A 252 ? 0.1925 0.2224 0.3902 -0.0512 0.0488 0.0261 240 LYS H C 2015 O O . LYS A 252 ? 0.2544 0.2827 0.4718 -0.0583 0.0640 0.0382 240 LYS H O 2016 C CB . LYS A 252 ? 0.1855 0.2712 0.4005 -0.0713 0.0189 0.0017 240 LYS H CB 2017 C CG . LYS A 252 ? 0.2819 0.4071 0.5360 -0.0794 0.0249 0.0174 240 LYS H CG 2018 C CD . LYS A 252 ? 0.3728 0.5588 0.6501 -0.0765 0.0115 0.0276 240 LYS H CD 2019 C CE . LYS A 252 ? 0.4619 0.6873 0.7841 -0.0791 0.0218 0.0494 240 LYS H CE 2020 N NZ . LYS A 252 ? 0.4975 0.7721 0.8315 -0.0685 0.0117 0.0627 240 LYS H NZ 2021 N N . VAL A 253 ? 0.1795 0.2079 0.3481 -0.0318 0.0457 0.0301 241 VAL H N 2022 C CA . VAL A 253 ? 0.1943 0.2199 0.3436 -0.0213 0.0592 0.0459 241 VAL H CA 2023 C C . VAL A 253 ? 0.2166 0.2194 0.3583 -0.0208 0.0678 0.0633 241 VAL H C 2024 O O . VAL A 253 ? 0.2375 0.2414 0.3807 -0.0216 0.0840 0.0808 241 VAL H O 2025 C CB . VAL A 253 ? 0.2091 0.2361 0.3249 -0.0084 0.0547 0.0397 241 VAL H CB 2026 C CG1 . VAL A 253 ? 0.2105 0.2336 0.2921 -0.0057 0.0681 0.0503 241 VAL H CG1 2027 C CG2 . VAL A 253 ? 0.2224 0.2710 0.3550 -0.0041 0.0565 0.0317 241 VAL H CG2 2028 N N . ILE A 254 ? 0.2185 0.2020 0.3567 -0.0174 0.0607 0.0636 242 ILE H N 2029 C CA . ILE A 254 ? 0.2885 0.2554 0.4306 -0.0123 0.0721 0.0900 242 ILE H CA 2030 C C . ILE A 254 ? 0.2697 0.2190 0.4498 -0.0240 0.0936 0.0969 242 ILE H C 2031 O O . ILE A 254 ? 0.2931 0.2392 0.4792 -0.0192 0.1106 0.1258 242 ILE H O 2032 C CB . ILE A 254 ? 0.2831 0.2337 0.4266 -0.0035 0.0654 0.0932 242 ILE H CB 2033 C CG1 . ILE A 254 ? 0.3356 0.3083 0.4448 0.0060 0.0458 0.0926 242 ILE H CG1 2034 C CG2 . ILE A 254 ? 0.3796 0.3139 0.5456 0.0044 0.0836 0.1284 242 ILE H CG2 2035 C CD1 . ILE A 254 ? 0.4135 0.3771 0.5302 0.0153 0.0379 0.0963 242 ILE H CD1 2036 N N . ASP A 255 ? 0.2641 0.2057 0.4689 -0.0421 0.0936 0.0709 243 ASP H N 2037 C CA . ASP A 255 ? 0.2923 0.2170 0.5344 -0.0602 0.1144 0.0698 243 ASP H CA 2038 C C . ASP A 255 ? 0.3499 0.2983 0.6032 -0.0626 0.1230 0.0840 243 ASP H C 2039 O O . ASP A 255 ? 0.4066 0.3429 0.6745 -0.0625 0.1399 0.0954 243 ASP H O 2040 C CB . ASP A 255 ? 0.3706 0.2939 0.6221 -0.0851 0.1058 0.0325 243 ASP H CB 2041 C CG . ASP A 255 ? 0.4777 0.3670 0.7150 -0.0832 0.1080 0.0162 243 ASP H CG 2042 O OD1 . ASP A 255 ? 0.4599 0.3285 0.6933 -0.0611 0.1186 0.0368 243 ASP H OD1 2043 O OD2 . ASP A 255 ? 0.5820 0.4719 0.8109 -0.1035 0.0994 -0.0149 243 ASP H OD2 2044 N N . GLN A 256 ? 0.3213 0.3037 0.5622 -0.0592 0.1111 0.0808 244 GLN H N 2045 C CA . GLN A 256 ? 0.3154 0.3200 0.5726 -0.0609 0.1248 0.0943 244 GLN H CA 2046 C C . GLN A 256 ? 0.3277 0.3274 0.5521 -0.0429 0.1406 0.1218 244 GLN H C 2047 O O . GLN A 256 ? 0.3729 0.3729 0.6053 -0.0416 0.1573 0.1361 244 GLN H O 2048 C CB . GLN A 256 ? 0.3236 0.3664 0.5865 -0.0615 0.1120 0.0827 244 GLN H CB 2049 C CG . GLN A 256 ? 0.3967 0.4613 0.6798 -0.0593 0.1295 0.0978 244 GLN H CG 2050 C CD . GLN A 256 ? 0.4351 0.5384 0.7350 -0.0555 0.1213 0.0939 244 GLN H CD 2051 O OE1 . GLN A 256 ? 0.4966 0.6161 0.7969 -0.0554 0.1037 0.0827 244 GLN H OE1 2052 N NE2 . GLN A 256 ? 0.5216 0.6388 0.8365 -0.0495 0.1358 0.1060 244 GLN H NE2 2053 N N . PHE A 257 ? 0.3473 0.3458 0.5242 -0.0289 0.1286 0.1233 245 PHE H N 2054 C CA . PHE A 257 ? 0.3530 0.3583 0.4846 -0.0186 0.1386 0.1431 245 PHE H CA 2055 C C . PHE A 257 ? 0.4298 0.4302 0.5396 -0.0099 0.1364 0.1710 245 PHE H C 2056 O O . PHE A 257 ? 0.4940 0.5076 0.5654 -0.0053 0.1444 0.1943 245 PHE H O 2057 C CB . PHE A 257 ? 0.3377 0.3551 0.4284 -0.0151 0.1295 0.1227 245 PHE H CB 2058 C CG . PHE A 257 ? 0.3964 0.4248 0.5143 -0.0176 0.1387 0.1074 245 PHE H CG 2059 C CD1 . PHE A 257 ? 0.4683 0.5019 0.5963 -0.0179 0.1666 0.1188 245 PHE H CD1 2060 C CD2 . PHE A 257 ? 0.3718 0.4093 0.5097 -0.0177 0.1218 0.0875 245 PHE H CD2 2061 C CE1 . PHE A 257 ? 0.4215 0.4712 0.5860 -0.0169 0.1768 0.1124 245 PHE H CE1 2062 C CE2 . PHE A 257 ? 0.3804 0.4387 0.5523 -0.0170 0.1305 0.0840 245 PHE H CE2 2063 C CZ . PHE A 257 ? 0.3693 0.4352 0.5592 -0.0161 0.1589 0.0982 245 PHE H CZ 2064 N N . GLY A 258 ? 0.4276 0.4125 0.5627 -0.0080 0.1277 0.1718 246 GLY H N 2065 C CA . GLY A 258 ? 0.4970 0.4835 0.6255 0.0044 0.1256 0.2036 246 GLY H CA 2066 C C . GLY A 258 ? 0.6090 0.5819 0.7740 0.0106 0.1437 0.2200 246 GLY H C 2067 O O . GLY A 258 ? 0.7560 0.7471 0.9095 0.0220 0.1476 0.2513 246 GLY H O 2068 N N . ASP B 2 ? 0.7044 0.8879 0.6064 0.1452 -0.0676 -0.1784 555 ASP I N 2069 C CA . ASP B 2 ? 0.6509 0.8435 0.5619 0.1407 -0.0798 -0.1694 555 ASP I CA 2070 C C . ASP B 2 ? 0.5330 0.7364 0.4353 0.1427 -0.0735 -0.1526 555 ASP I C 2071 O O . ASP B 2 ? 0.5012 0.7108 0.4069 0.1393 -0.0813 -0.1423 555 ASP I O 2072 C CB . ASP B 2 ? 0.6288 0.8225 0.5691 0.1383 -0.0851 -0.1699 555 ASP I CB 2073 N N . PHE B 3 ? 0.4289 0.6329 0.3227 0.1472 -0.0581 -0.1484 556 PHE I N 2074 C CA . PHE B 3 ? 0.4094 0.6206 0.2952 0.1484 -0.0504 -0.1324 556 PHE I CA 2075 C C . PHE B 3 ? 0.4369 0.6439 0.2932 0.1494 -0.0481 -0.1292 556 PHE I C 2076 O O . PHE B 3 ? 0.4475 0.6459 0.2876 0.1506 -0.0434 -0.1382 556 PHE I O 2077 C CB . PHE B 3 ? 0.3397 0.5529 0.2370 0.1498 -0.0344 -0.1266 556 PHE I CB 2078 C CG . PHE B 3 ? 0.3257 0.5444 0.2509 0.1486 -0.0358 -0.1241 556 PHE I CG 2079 C CD1 . PHE B 3 ? 0.3879 0.6021 0.3325 0.1487 -0.0386 -0.1348 556 PHE I CD1 2080 C CD2 . PHE B 3 ? 0.2556 0.4820 0.1879 0.1472 -0.0338 -0.1102 556 PHE I CD2 2081 C CE1 . PHE B 3 ? 0.3894 0.6056 0.3625 0.1459 -0.0401 -0.1289 556 PHE I CE1 2082 C CE2 . PHE B 3 ? 0.3197 0.5476 0.2807 0.1434 -0.0351 -0.1046 556 PHE I CE2 2083 C CZ . PHE B 3 ? 0.3319 0.5548 0.3130 0.1425 -0.0387 -0.1134 556 PHE I CZ 2084 N N . GLU B 4 ? 0.3540 0.5657 0.2035 0.1491 -0.0511 -0.1160 557 GLU I N 2085 C CA . GLU B 4 ? 0.3831 0.5901 0.2046 0.1507 -0.0483 -0.1106 557 GLU I CA 2086 C C . GLU B 4 ? 0.4083 0.6104 0.2185 0.1526 -0.0300 -0.1065 557 GLU I C 2087 O O . GLU B 4 ? 0.3694 0.5750 0.1953 0.1520 -0.0200 -0.0995 557 GLU I O 2088 C CB . GLU B 4 ? 0.4023 0.6143 0.2232 0.1504 -0.0542 -0.0960 557 GLU I CB 2089 C CG . GLU B 4 ? 0.4446 0.6509 0.2362 0.1526 -0.0518 -0.0892 557 GLU I CG 2090 C CD . GLU B 4 ? 0.4053 0.6156 0.1981 0.1525 -0.0599 -0.0765 557 GLU I CD 2091 O OE1 . GLU B 4 ? 0.3767 0.5935 0.1936 0.1505 -0.0636 -0.0710 557 GLU I OE1 2092 O OE2 . GLU B 4 ? 0.4338 0.6398 0.2032 0.1543 -0.0621 -0.0721 557 GLU I OE2 2093 N N . GLU B 5 ? 0.4456 0.6387 0.2292 0.1536 -0.0256 -0.1107 558 GLU I N 2094 C CA . GLU B 5 ? 0.4413 0.6279 0.2131 0.1539 -0.0075 -0.1068 558 GLU I CA 2095 C C . GLU B 5 ? 0.4764 0.6646 0.2473 0.1534 0.0001 -0.0892 558 GLU I C 2096 O O . GLU B 5 ? 0.5172 0.7071 0.2804 0.1546 -0.0082 -0.0804 558 GLU I O 2097 C CB . GLU B 5 ? 0.5811 0.7566 0.3206 0.1547 -0.0050 -0.1140 558 GLU I CB 2098 N N . ILE B 6 ? 0.4775 0.6645 0.2582 0.1511 0.0158 -0.0842 559 ILE I N 2099 C CA . ILE B 6 ? 0.4702 0.6555 0.2498 0.1491 0.0246 -0.0684 559 ILE I CA 2100 C C . ILE B 6 ? 0.5545 0.7284 0.3070 0.1483 0.0376 -0.0654 559 ILE I C 2101 O O . ILE B 6 ? 0.5272 0.6959 0.2682 0.1485 0.0436 -0.0757 559 ILE I O 2102 C CB . ILE B 6 ? 0.4295 0.6195 0.2379 0.1447 0.0331 -0.0638 559 ILE I CB 2103 C CG1 . ILE B 6 ? 0.4317 0.6189 0.2467 0.1419 0.0466 -0.0714 559 ILE I CG1 2104 C CG2 . ILE B 6 ? 0.4045 0.6050 0.2377 0.1454 0.0205 -0.0668 559 ILE I CG2 2105 C CD1 . ILE B 6 ? 0.4136 0.6047 0.2561 0.1362 0.0552 -0.0662 559 ILE I CD1 2106 N N . PRO B 7 ? 0.4585 0.6271 0.1996 0.1476 0.0425 -0.0516 560 PRO I N 2107 C CA . PRO B 7 ? 0.5073 0.6640 0.2210 0.1465 0.0549 -0.0481 560 PRO I CA 2108 C C . PRO B 7 ? 0.5287 0.6821 0.2474 0.1418 0.0726 -0.0543 560 PRO I C 2109 O O . PRO B 7 ? 0.4742 0.6330 0.2203 0.1377 0.0789 -0.0540 560 PRO I O 2110 C CB . PRO B 7 ? 0.4914 0.6437 0.2031 0.1451 0.0589 -0.0317 560 PRO I CB 2111 C CG . PRO B 7 ? 0.5060 0.6669 0.2318 0.1487 0.0429 -0.0277 560 PRO I CG 2112 C CD . PRO B 7 ? 0.4376 0.6096 0.1889 0.1481 0.0365 -0.0388 560 PRO I CD 2113 N N . GLU B 8 ? 0.5728 0.7176 0.2655 0.1422 0.0803 -0.0599 561 GLU I N 2114 C CA . GLU B 8 ? 0.5611 0.7033 0.2575 0.1386 0.0972 -0.0678 561 GLU I CA 2115 C C . GLU B 8 ? 0.5482 0.6900 0.2601 0.1315 0.1138 -0.0592 561 GLU I C 2116 O O . GLU B 8 ? 0.5826 0.7277 0.3132 0.1278 0.1256 -0.0651 561 GLU I O 2117 C CB . GLU B 8 ? 0.5965 0.7281 0.2575 0.1399 0.1035 -0.0739 561 GLU I CB 2118 N N . GLU B 9 ? 0.5387 0.6762 0.2437 0.1294 0.1144 -0.0457 562 GLU I N 2119 C CA . GLU B 9 ? 0.5635 0.6987 0.2802 0.1214 0.1299 -0.0379 562 GLU I CA 2120 C C . GLU B 9 ? 0.5404 0.6855 0.2953 0.1170 0.1310 -0.0399 562 GLU I C 2121 O O . GLU B 9 ? 0.5592 0.7053 0.3286 0.1096 0.1456 -0.0397 562 GLU I O 2122 C CB . GLU B 9 ? 0.5855 0.7131 0.2896 0.1208 0.1279 -0.0232 562 GLU I CB 2123 C CG . GLU B 9 ? 0.6220 0.7547 0.3415 0.1241 0.1123 -0.0166 562 GLU I CG 2124 C CD . GLU B 9 ? 0.7349 0.8589 0.4358 0.1269 0.1080 -0.0034 562 GLU I CD 2125 O OE1 . GLU B 9 ? 0.8790 0.9996 0.5544 0.1335 0.0998 -0.0031 562 GLU I OE1 2126 O OE2 . GLU B 9 ? 0.6973 0.8175 0.4090 0.1225 0.1126 0.0063 562 GLU I OE2 2127 N N . TYS B 10 ? 0.4659 0.6193 0.2374 0.1213 0.1155 -0.0423 563 TYS I N 2128 C CA . TYS B 10 ? 0.4305 0.5932 0.2369 0.1175 0.1148 -0.0438 563 TYS I CA 2129 C CB . TYS B 10 ? 0.4013 0.5704 0.2197 0.1210 0.0972 -0.0403 563 TYS I CB 2130 C CG . TYS B 10 ? 0.4120 0.5755 0.2185 0.1215 0.0927 -0.0279 563 TYS I CG 2131 C CD1 . TYS B 10 ? 0.3974 0.5554 0.2100 0.1146 0.1019 -0.0183 563 TYS I CD1 2132 C CD2 . TYS B 10 ? 0.4462 0.6098 0.2351 0.1293 0.0786 -0.0267 563 TYS I CD2 2133 C CE1 . TYS B 10 ? 0.4008 0.5515 0.2018 0.1160 0.0980 -0.0063 563 TYS I CE1 2134 C CE2 . TYS B 10 ? 0.4285 0.5870 0.2076 0.1310 0.0745 -0.0146 563 TYS I CE2 2135 C CZ . TYS B 10 ? 0.4084 0.5598 0.1933 0.1249 0.0845 -0.0042 563 TYS I CZ 2136 O OH . TYS B 10 ? 0.4131 0.5577 0.1882 0.1274 0.0808 0.0079 563 TYS I OH 2137 S S . TYS B 10 ? 0.4423 0.5914 0.2364 0.1283 0.0721 0.0137 563 TYS I S 2138 O O1 . TYS B 10 ? 0.4358 0.5771 0.2155 0.1329 0.0692 0.0247 563 TYS I O1 2139 O O2 . TYS B 10 ? 0.4220 0.5850 0.2286 0.1332 0.0578 0.0059 563 TYS I O2 2140 O O3 . TYS B 10 ? 0.3918 0.5386 0.2075 0.1184 0.0820 0.0158 563 TYS I O3 2141 C C . TYS B 10 ? 0.4825 0.6516 0.3049 0.1184 0.1185 -0.0564 563 TYS I C 2142 O O . TYS B 10 ? 0.3994 0.5767 0.2515 0.1159 0.1170 -0.0582 563 TYS I O 2143 N N . LEU B 11 ? 0.5056 0.6704 0.3089 0.1220 0.1232 -0.0651 564 LEU I N 2144 C CA . LEU B 11 ? 0.5537 0.7228 0.3710 0.1241 0.1271 -0.0777 564 LEU I CA 2145 C C . LEU B 11 ? 0.6530 0.8180 0.4652 0.1207 0.1478 -0.0818 564 LEU I C 2146 O O . LEU B 11 ? 0.6896 0.8607 0.5269 0.1188 0.1568 -0.0865 564 LEU I O 2147 C CB . LEU B 11 ? 0.5476 0.7150 0.3497 0.1319 0.1142 -0.0878 564 LEU I CB 2148 C CG . LEU B 11 ? 0.5858 0.7594 0.3968 0.1356 0.0937 -0.0878 564 LEU I CG 2149 C CD1 . LEU B 11 ? 0.6459 0.8156 0.4368 0.1417 0.0825 -0.0988 564 LEU I CD1 2150 C CD2 . LEU B 11 ? 0.5533 0.7364 0.4005 0.1342 0.0903 -0.0899 564 LEU I CD2 2151 N N . GLN B 12 ? 0.6678 0.8269 0.4653 0.1151 0.1592 -0.0739 565 GLN I N 2152 C CA . GLN B 12 ? 0.6767 0.8320 0.4647 0.1112 0.1794 -0.0780 565 GLN I CA 2153 C C . GLN B 12 ? 0.6777 0.8412 0.4976 0.1037 0.1938 -0.0777 565 GLN I C 2154 O O . GLN B 12 ? 0.6937 0.8614 0.5327 0.0985 0.1909 -0.0699 565 GLN I O 2155 C CB . GLN B 12 ? 0.6888 0.8340 0.4428 0.1085 0.1848 -0.0703 565 GLN I CB 2156 N N . GLU C 1 C 0.5348 0.6804 0.8453 -0.0936 0.0459 0.0343 1 GLU L N 2157 C CA . GLU C 1 C 0.5374 0.6360 0.7872 -0.1150 0.0563 0.0634 1 GLU L CA 2158 C C . GLU C 1 C 0.5312 0.5344 0.7237 -0.1032 0.0210 0.0652 1 GLU L C 2159 O O . GLU C 1 C 0.4213 0.3991 0.5927 -0.0731 0.0053 0.0460 1 GLU L O 2160 C CB . GLU C 1 C 0.4841 0.6004 0.6867 -0.1025 0.0912 0.0661 1 GLU L CB 2161 N N . ALA C 2 B 0.5179 0.4683 0.6828 -0.1275 0.0079 0.0878 1 ALA L N 2162 C CA . ALA C 2 B 0.5039 0.3684 0.6160 -0.1111 -0.0263 0.0823 1 ALA L CA 2163 C C . ALA C 2 B 0.4323 0.2745 0.4877 -0.0765 -0.0165 0.0719 1 ALA L C 2164 O O . ALA C 2 B 0.4287 0.2287 0.4498 -0.0517 -0.0356 0.0553 1 ALA L O 2165 C CB . ALA C 2 B 0.5675 0.3908 0.6522 -0.1288 -0.0409 0.0961 1 ALA L CB 2166 N N . ASP C 3 A 0.3170 0.1961 0.3624 -0.0736 0.0149 0.0785 1 ASP L N 2167 C CA . ASP C 3 A 0.3089 0.1723 0.3093 -0.0442 0.0216 0.0695 1 ASP L CA 2168 C C . ASP C 3 A 0.2521 0.1588 0.2662 -0.0219 0.0354 0.0505 1 ASP L C 2169 O O . ASP C 3 A 0.2515 0.1566 0.2384 -0.0026 0.0427 0.0447 1 ASP L O 2170 C CB . ASP C 3 A 0.3750 0.2310 0.3417 -0.0542 0.0360 0.0896 1 ASP L CB 2171 C CG . ASP C 3 A 0.5194 0.3389 0.4421 -0.0265 0.0269 0.0821 1 ASP L CG 2172 O OD1 . ASP C 3 A 0.5759 0.3731 0.4979 -0.0076 0.0051 0.0650 1 ASP L OD1 2173 O OD2 . ASP C 3 A 0.5783 0.4131 0.4800 -0.0217 0.0390 0.0864 1 ASP L OD2 2174 N N . CYS C 4 ? 0.2108 0.1507 0.2693 -0.0244 0.0320 0.0403 1 CYS L N 2175 C CA . CYS C 4 ? 0.1744 0.1443 0.2460 -0.0044 0.0358 0.0234 1 CYS L CA 2176 C C . CYS C 4 ? 0.1681 0.1022 0.1998 0.0139 0.0234 0.0162 1 CYS L C 2177 O O . CYS C 4 ? 0.1999 0.0962 0.2057 0.0145 0.0094 0.0162 1 CYS L O 2178 C CB . CYS C 4 ? 0.1664 0.1679 0.2953 -0.0072 0.0224 0.0112 1 CYS L CB 2179 S SG . CYS C 4 ? 0.1875 0.1381 0.3113 -0.0094 -0.0181 0.0066 1 CYS L SG 2180 N N . GLY C 5 ? 0.1625 0.1109 0.1892 0.0277 0.0283 0.0091 2 GLY L N 2181 C CA . GLY C 5 ? 0.1862 0.1114 0.1838 0.0361 0.0174 0.0061 2 GLY L CA 2182 C C . GLY C 5 ? 0.2128 0.1235 0.1759 0.0405 0.0262 0.0102 2 GLY L C 2183 O O . GLY C 5 ? 0.2163 0.1193 0.1580 0.0429 0.0231 0.0084 2 GLY L O 2184 N N . LEU C 6 ? 0.2101 0.1189 0.1683 0.0405 0.0359 0.0156 3 LEU L N 2185 C CA . LEU C 6 ? 0.2133 0.1165 0.1505 0.0472 0.0361 0.0143 3 LEU L CA 2186 C C . LEU C 6 ? 0.2128 0.1286 0.1465 0.0515 0.0439 0.0181 3 LEU L C 2187 O O . LEU C 6 ? 0.2479 0.1571 0.1756 0.0495 0.0522 0.0269 3 LEU L O 2188 C CB . LEU C 6 ? 0.2359 0.1102 0.1629 0.0459 0.0264 0.0157 3 LEU L CB 2189 C CG . LEU C 6 ? 0.2565 0.1127 0.1819 0.0436 0.0129 0.0084 3 LEU L CG 2190 C CD1 . LEU C 6 ? 0.3198 0.1438 0.2407 0.0405 -0.0036 0.0098 3 LEU L CD1 2191 C CD2 . LEU C 6 ? 0.2763 0.1430 0.1843 0.0547 0.0147 -0.0043 3 LEU L CD2 2192 N N . ARG C 7 ? 0.1920 0.1257 0.1285 0.0524 0.0389 0.0142 4 ARG L N 2193 C CA . ARG C 7 ? 0.1828 0.1239 0.1167 0.0562 0.0378 0.0151 4 ARG L CA 2194 C C . ARG C 7 ? 0.1889 0.1174 0.1062 0.0649 0.0347 0.0160 4 ARG L C 2195 O O . ARG C 7 ? 0.2059 0.1378 0.1313 0.0681 0.0277 0.0099 4 ARG L O 2196 C CB . ARG C 7 ? 0.1645 0.1191 0.1103 0.0549 0.0311 0.0103 4 ARG L CB 2197 C CG . ARG C 7 ? 0.1599 0.1133 0.1138 0.0518 0.0287 0.0083 4 ARG L CG 2198 C CD . ARG C 7 ? 0.1829 0.1298 0.1378 0.0547 0.0219 0.0096 4 ARG L CD 2199 N NE . ARG C 7 ? 0.1842 0.1425 0.1352 0.0459 0.0298 0.0147 4 ARG L NE 2200 C CZ . ARG C 7 ? 0.1735 0.1439 0.1287 0.0304 0.0262 0.0220 4 ARG L CZ 2201 N NH1 . ARG C 7 ? 0.1756 0.1333 0.1379 0.0220 0.0068 0.0269 4 ARG L NH1 2202 N NH2 . ARG C 7 ? 0.1514 0.1474 0.1028 0.0219 0.0412 0.0236 4 ARG L NH2 2203 N N . PRO C 8 ? 0.2185 0.1296 0.1097 0.0730 0.0393 0.0216 5 PRO L N 2204 C CA . PRO C 8 ? 0.2449 0.1335 0.1159 0.0798 0.0267 0.0222 5 PRO L CA 2205 C C . PRO C 8 ? 0.2523 0.1593 0.1445 0.0860 0.0115 0.0110 5 PRO L C 2206 O O . PRO C 8 ? 0.2832 0.1810 0.1801 0.0924 -0.0023 0.0065 5 PRO L O 2207 C CB . PRO C 8 ? 0.3015 0.1775 0.1391 0.0797 0.0321 0.0308 5 PRO L CB 2208 C CG . PRO C 8 ? 0.2984 0.1982 0.1495 0.0661 0.0519 0.0344 5 PRO L CG 2209 C CD . PRO C 8 ? 0.2398 0.1580 0.1260 0.0702 0.0519 0.0249 5 PRO L CD 2210 N N . LEU C 9 ? 0.2287 0.1593 0.1389 0.0839 0.0115 0.0064 6 LEU L N 2211 C CA . LEU C 9 ? 0.2186 0.1646 0.1539 0.0897 -0.0013 -0.0020 6 LEU L CA 2212 C C . LEU C 9 ? 0.1901 0.1661 0.1617 0.0870 0.0058 -0.0073 6 LEU L C 2213 O O . LEU C 9 ? 0.1662 0.1678 0.1686 0.0943 0.0006 -0.0146 6 LEU L O 2214 C CB . LEU C 9 ? 0.2132 0.1593 0.1456 0.0919 -0.0104 -0.0048 6 LEU L CB 2215 C CG . LEU C 9 ? 0.2304 0.1470 0.1164 0.1022 -0.0185 -0.0049 6 LEU L CG 2216 C CD1 . LEU C 9 ? 0.2700 0.1836 0.1502 0.1074 -0.0326 -0.0140 6 LEU L CD1 2217 C CD2 . LEU C 9 ? 0.3105 0.2078 0.1850 0.1101 -0.0346 -0.0056 6 LEU L CD2 2218 N N . PHE C 10 ? 0.1707 0.1474 0.1380 0.0787 0.0179 -0.0044 7 PHE L N 2219 C CA . PHE C 10 ? 0.1421 0.1465 0.1285 0.0775 0.0287 -0.0105 7 PHE L CA 2220 C C . PHE C 10 ? 0.1630 0.1579 0.1404 0.0788 0.0307 -0.0160 7 PHE L C 2221 O O . PHE C 10 ? 0.1880 0.1876 0.1761 0.0905 0.0259 -0.0272 7 PHE L O 2222 C CB . PHE C 10 ? 0.1671 0.1797 0.1511 0.0685 0.0388 -0.0020 7 PHE L CB 2223 C CG . PHE C 10 ? 0.1370 0.1601 0.1392 0.0635 0.0281 0.0021 7 PHE L CG 2224 C CD1 . PHE C 10 ? 0.1478 0.2141 0.1848 0.0547 0.0288 0.0006 7 PHE L CD1 2225 C CD2 . PHE C 10 ? 0.1602 0.1533 0.1487 0.0659 0.0138 0.0042 7 PHE L CD2 2226 C CE1 . PHE C 10 ? 0.1333 0.2038 0.1924 0.0439 0.0099 0.0052 7 PHE L CE1 2227 C CE2 . PHE C 10 ? 0.1763 0.1687 0.1786 0.0615 -0.0061 0.0040 7 PHE L CE2 2228 C CZ . PHE C 10 ? 0.1558 0.1820 0.1937 0.0484 -0.0109 0.0065 7 PHE L CZ 2229 N N . GLU C 11 ? 0.1404 0.1450 0.1503 0.0580 0.0096 -0.0083 8 GLU L N 2230 C CA . GLU C 11 ? 0.1445 0.1331 0.1499 0.0467 0.0049 -0.0098 8 GLU L CA 2231 C C . GLU C 11 ? 0.1852 0.1512 0.1864 0.0493 0.0009 -0.0063 8 GLU L C 2232 O O . GLU C 11 ? 0.2055 0.1412 0.1933 0.0491 -0.0003 -0.0155 8 GLU L O 2233 C CB . GLU C 11 ? 0.1544 0.1554 0.1619 0.0294 0.0013 0.0051 8 GLU L CB 2234 C CG . GLU C 11 ? 0.1361 0.1552 0.1463 0.0239 0.0046 0.0024 8 GLU L CG 2235 C CD . GLU C 11 ? 0.1101 0.1491 0.1290 0.0373 0.0144 0.0076 8 GLU L CD 2236 O OE1 . GLU C 11 ? 0.1270 0.1673 0.1451 0.0488 0.0190 0.0178 8 GLU L OE1 2237 O OE2 . GLU C 11 ? 0.1125 0.1607 0.1339 0.0365 0.0178 0.0018 8 GLU L OE2 2238 N N . LYS C 12 ? 0.1608 0.1373 0.1692 0.0544 0.0005 0.0081 9 LYS L N 2239 C CA . LYS C 12 ? 0.1810 0.1398 0.1890 0.0557 -0.0038 0.0160 9 LYS L CA 2240 C C . LYS C 12 ? 0.2178 0.1623 0.2244 0.0712 -0.0007 0.0053 9 LYS L C 2241 O O . LYS C 12 ? 0.2544 0.1734 0.2571 0.0739 -0.0023 0.0091 9 LYS L O 2242 C CB . LYS C 12 ? 0.1882 0.1691 0.2048 0.0611 -0.0028 0.0367 9 LYS L CB 2243 C CG . LYS C 12 ? 0.2965 0.2975 0.3209 0.0481 -0.0047 0.0599 9 LYS L CG 2244 C CD . LYS C 12 ? 0.4964 0.4818 0.5239 0.0292 -0.0172 0.0759 9 LYS L CD 2245 C CE . LYS C 12 ? 0.5102 0.5121 0.5439 0.0039 -0.0262 0.0965 9 LYS L CE 2246 N NZ . LYS C 12 ? 0.5982 0.5747 0.6278 -0.0227 -0.0445 0.1120 9 LYS L NZ 2247 N N . LYS C 13 ? 0.1784 0.1408 0.1895 0.0810 0.0034 -0.0034 10 LYS L N 2248 C CA . LYS C 13 ? 0.2243 0.1875 0.2414 0.0951 0.0065 -0.0050 10 LYS L CA 2249 C C . LYS C 13 ? 0.2283 0.1950 0.2458 0.0953 0.0124 -0.0149 10 LYS L C 2250 O O . LYS C 13 ? 0.2019 0.1843 0.2304 0.1024 0.0156 -0.0104 10 LYS L O 2251 C CB . LYS C 13 ? 0.2950 0.2857 0.3200 0.0967 0.0021 0.0030 10 LYS L CB 2252 C CG . LYS C 13 ? 0.3130 0.3190 0.3315 0.0923 -0.0014 -0.0020 10 LYS L CG 2253 C CD . LYS C 13 ? 0.3069 0.3192 0.3128 0.0933 -0.0080 0.0050 10 LYS L CD 2254 C CE . LYS C 13 ? 0.2843 0.3127 0.3005 0.0985 -0.0141 0.0154 10 LYS L CE 2255 N NZ . LYS C 13 ? 0.2883 0.3201 0.2822 0.0940 -0.0242 0.0209 10 LYS L NZ 2256 N N . SER C 14 ? 0.2092 0.1628 0.2140 0.0894 0.0136 -0.0249 11 SER L N 2257 C CA . SER C 14 ? 0.1885 0.1472 0.1906 0.0890 0.0201 -0.0328 11 SER L CA 2258 C C . SER C 14 ? 0.2169 0.2152 0.2397 0.0891 0.0196 -0.0269 11 SER L C 2259 O O . SER C 14 ? 0.2169 0.2279 0.2471 0.0971 0.0255 -0.0231 11 SER L O 2260 C CB . SER C 14 ? 0.2299 0.1599 0.2173 0.0992 0.0286 -0.0358 11 SER L CB 2261 O OG . SER C 14 ? 0.2773 0.2014 0.2497 0.0985 0.0346 -0.0449 11 SER L OG 2262 N N . LEU C 15 ? 0.1834 0.1974 0.2110 0.0822 0.0122 -0.0248 12 LEU L N 2263 C CA . LEU C 15 ? 0.1594 0.2010 0.1977 0.0806 0.0075 -0.0221 12 LEU L CA 2264 C C . LEU C 15 ? 0.1645 0.2065 0.1978 0.0708 0.0076 -0.0287 12 LEU L C 2265 O O . LEU C 15 ? 0.1873 0.2154 0.2105 0.0661 0.0090 -0.0306 12 LEU L O 2266 C CB . LEU C 15 ? 0.1244 0.1731 0.1613 0.0794 -0.0033 -0.0155 12 LEU L CB 2267 C CG . LEU C 15 ? 0.1629 0.2236 0.2105 0.0894 -0.0055 -0.0033 12 LEU L CG 2268 C CD1 . LEU C 15 ? 0.2028 0.2659 0.2386 0.0797 -0.0193 0.0030 12 LEU L CD1 2269 C CD2 . LEU C 15 ? 0.1793 0.2706 0.2492 0.0965 -0.0018 0.0083 12 LEU L CD2 2270 N N . GLU C 16 ? 0.1530 0.2169 0.1971 0.0685 0.0068 -0.0277 13 GLU L N 2271 C CA . GLU C 16 ? 0.1184 0.1834 0.1598 0.0584 0.0076 -0.0307 13 GLU L CA 2272 C C . GLU C 16 ? 0.1054 0.1662 0.1403 0.0486 -0.0018 -0.0270 13 GLU L C 2273 O O . GLU C 16 ? 0.1765 0.2460 0.2147 0.0441 -0.0124 -0.0205 13 GLU L O 2274 C CB . GLU C 16 ? 0.1723 0.2554 0.2234 0.0578 0.0132 -0.0295 13 GLU L CB 2275 C CG . GLU C 16 ? 0.2363 0.3008 0.2734 0.0610 0.0212 -0.0348 13 GLU L CG 2276 C CD . GLU C 16 ? 0.4164 0.4923 0.4529 0.0624 0.0278 -0.0347 13 GLU L CD 2277 O OE1 . GLU C 16 ? 0.4289 0.5295 0.4803 0.0573 0.0258 -0.0276 13 GLU L OE1 2278 O OE2 . GLU C 16 ? 0.4865 0.5428 0.5036 0.0690 0.0350 -0.0419 13 GLU L OE2 2279 N N . ASP C 17 ? 0.1574 0.2023 0.1794 0.0448 0.0016 -0.0287 14 ASP L N 2280 C CA . ASP C 17 ? 0.1563 0.1798 0.1589 0.0367 -0.0059 -0.0274 14 ASP L CA 2281 C C . ASP C 17 ? 0.1297 0.1725 0.1489 0.0250 -0.0113 -0.0225 14 ASP L C 2282 O O . ASP C 17 ? 0.1395 0.2154 0.1842 0.0274 -0.0060 -0.0200 14 ASP L O 2283 C CB . ASP C 17 ? 0.1780 0.1699 0.1541 0.0447 0.0045 -0.0277 14 ASP L CB 2284 C CG . ASP C 17 ? 0.1914 0.1974 0.1812 0.0470 0.0165 -0.0223 14 ASP L CG 2285 O OD1 . ASP C 17 ? 0.1452 0.1625 0.1468 0.0387 0.0142 -0.0208 14 ASP L OD1 2286 O OD2 . ASP C 17 ? 0.1546 0.1641 0.1444 0.0562 0.0276 -0.0152 14 ASP L OD2 2287 N N . LYS C 18 A 0.1776 0.1959 0.1773 0.0118 -0.0227 -0.0202 14 LYS L N 2288 C CA . LYS C 18 A 0.1862 0.2262 0.2046 -0.0046 -0.0336 -0.0098 14 LYS L CA 2289 C C . LYS C 18 A 0.1695 0.2245 0.2047 -0.0026 -0.0223 -0.0069 14 LYS L C 2290 O O . LYS C 18 A 0.1655 0.2535 0.2261 -0.0126 -0.0282 0.0047 14 LYS L O 2291 C CB . LYS C 18 A 0.2437 0.2416 0.2280 -0.0262 -0.0538 -0.0072 14 LYS L CB 2292 C CG . LYS C 18 A 0.3648 0.3609 0.3366 -0.0372 -0.0723 -0.0036 14 LYS L CG 2293 C CD . LYS C 18 A 0.5271 0.4669 0.4494 -0.0642 -0.0960 -0.0031 14 LYS L CD 2294 C CE . LYS C 18 A 0.6555 0.5906 0.5571 -0.0778 -0.1165 0.0009 14 LYS L CE 2295 N NZ . LYS C 18 A 0.6797 0.6938 0.6380 -0.0867 -0.1280 0.0251 14 LYS L NZ 2296 N N . THR C 19 B 0.1387 0.1769 0.1631 0.0098 -0.0066 -0.0122 14 THR L N 2297 C CA . THR C 19 B 0.1405 0.1957 0.1806 0.0098 0.0027 -0.0054 14 THR L CA 2298 C C . THR C 19 B 0.1185 0.1988 0.1714 0.0207 0.0173 -0.0056 14 THR L C 2299 O O . THR C 19 B 0.1245 0.2225 0.1893 0.0202 0.0249 0.0025 14 THR L O 2300 C CB . THR C 19 B 0.1902 0.1986 0.2026 0.0091 0.0060 -0.0017 14 THR L CB 2301 O OG1 . THR C 19 B 0.2009 0.1767 0.1857 0.0269 0.0200 -0.0046 14 THR L OG1 2302 C CG2 . THR C 19 B 0.2277 0.1974 0.2152 -0.0092 -0.0135 -0.0020 14 THR L CG2 2303 N N . GLU C 20 C 0.1567 0.1390 0.1936 0.0203 0.0263 0.0225 14 GLU L N 2304 C CA . GLU C 20 C 0.1284 0.1078 0.1598 0.0262 0.0355 0.0164 14 GLU L CA 2305 C C . GLU C 20 C 0.1615 0.1546 0.2063 0.0338 0.0432 0.0153 14 GLU L C 2306 O O . GLU C 20 C 0.1484 0.1391 0.1855 0.0374 0.0493 0.0095 14 GLU L O 2307 C CB . GLU C 20 C 0.1321 0.1009 0.1569 0.0269 0.0326 0.0167 14 GLU L CB 2308 C CG . GLU C 20 C 0.1380 0.1096 0.1788 0.0308 0.0240 0.0232 14 GLU L CG 2309 C CD . GLU C 20 C 0.1692 0.1258 0.2037 0.0307 0.0193 0.0257 14 GLU L CD 2310 O OE1 . GLU C 20 C 0.1746 0.1299 0.2182 0.0380 0.0236 0.0204 14 GLU L OE1 2311 O OE2 . GLU C 20 C 0.1828 0.1271 0.2009 0.0222 0.0104 0.0332 14 GLU L OE2 2312 N N . ARG C 21 D 0.1422 0.1507 0.2071 0.0357 0.0431 0.0199 14 ARG L N 2313 C CA . ARG C 21 D 0.1163 0.1416 0.1916 0.0418 0.0548 0.0172 14 ARG L CA 2314 C C . ARG C 21 D 0.1465 0.1733 0.2074 0.0363 0.0610 0.0195 14 ARG L C 2315 O O . ARG C 21 D 0.1665 0.1979 0.2177 0.0400 0.0703 0.0155 14 ARG L O 2316 C CB . ARG C 21 D 0.1301 0.1767 0.2371 0.0440 0.0557 0.0213 14 ARG L CB 2317 C CG . ARG C 21 D 0.1350 0.2035 0.2532 0.0500 0.0727 0.0165 14 ARG L CG 2318 C CD . ARG C 21 D 0.3006 0.3935 0.4567 0.0517 0.0739 0.0183 14 ARG L CD 2319 N NE . ARG C 21 D 0.4219 0.5088 0.5985 0.0598 0.0608 0.0152 14 ARG L NE 2320 C CZ . ARG C 21 D 0.4707 0.5552 0.6484 0.0693 0.0605 0.0029 14 ARG L CZ 2321 N NH1 . ARG C 21 D 0.4278 0.5179 0.5874 0.0726 0.0726 -0.0092 14 ARG L NH1 2322 N NH2 . ARG C 21 D 0.4734 0.5489 0.6700 0.0753 0.0456 0.0035 14 ARG L NH2 2323 N N . GLU C 22 E 0.1278 0.1479 0.1853 0.0272 0.0538 0.0256 14 GLU L N 2324 C CA . GLU C 22 E 0.1285 0.1444 0.1747 0.0213 0.0548 0.0299 14 GLU L CA 2325 C C . GLU C 22 E 0.1546 0.1568 0.1813 0.0259 0.0550 0.0224 14 GLU L C 2326 O O . GLU C 22 E 0.1724 0.1742 0.1866 0.0251 0.0579 0.0248 14 GLU L O 2327 C CB . GLU C 22 E 0.1621 0.1676 0.2116 0.0125 0.0436 0.0343 14 GLU L CB 2328 C CG . GLU C 22 E 0.2145 0.2109 0.2568 0.0065 0.0402 0.0399 14 GLU L CG 2329 C CD . GLU C 22 E 0.2356 0.2174 0.2838 -0.0004 0.0273 0.0404 14 GLU L CD 2330 O OE1 . GLU C 22 E 0.2218 0.2007 0.2741 -0.0012 0.0217 0.0352 14 GLU L OE1 2331 O OE2 . GLU C 22 E 0.2043 0.1753 0.2515 -0.0052 0.0211 0.0458 14 GLU L OE2 2332 N N . LEU C 23 F 0.1533 0.1445 0.1773 0.0294 0.0513 0.0144 14 LEU L N 2333 C CA . LEU C 23 F 0.1509 0.1317 0.1649 0.0333 0.0505 0.0068 14 LEU L CA 2334 C C . LEU C 23 F 0.1505 0.1363 0.1580 0.0400 0.0562 0.0025 14 LEU L C 2335 O O . LEU C 23 F 0.1711 0.1522 0.1653 0.0409 0.0548 0.0006 14 LEU L O 2336 C CB . LEU C 23 F 0.1430 0.1149 0.1589 0.0335 0.0485 0.0002 14 LEU L CB 2337 C CG . LEU C 23 F 0.2216 0.1881 0.2382 0.0275 0.0451 -0.0001 14 LEU L CG 2338 C CD1 . LEU C 23 F 0.1964 0.1566 0.2102 0.0264 0.0480 -0.0074 14 LEU L CD1 2339 C CD2 . LEU C 23 F 0.2576 0.2190 0.2766 0.0249 0.0402 0.0001 14 LEU L CD2 2340 N N . LEU C 24 G 0.1355 0.1288 0.1522 0.0450 0.0607 0.0000 14 LEU L N 2341 C CA . LEU C 24 G 0.1407 0.1373 0.1530 0.0506 0.0627 -0.0086 14 LEU L CA 2342 C C . LEU C 24 G 0.1808 0.1873 0.1791 0.0515 0.0731 -0.0073 14 LEU L C 2343 O O . LEU C 24 G 0.1755 0.1767 0.1547 0.0547 0.0738 -0.0148 14 LEU L O 2344 C CB . LEU C 24 G 0.1555 0.1594 0.1857 0.0543 0.0613 -0.0115 14 LEU L CB 2345 C CG . LEU C 24 G 0.2157 0.2241 0.2471 0.0609 0.0622 -0.0239 14 LEU L CG 2346 C CD1 . LEU C 24 G 0.1749 0.1682 0.1945 0.0615 0.0551 -0.0322 14 LEU L CD1 2347 C CD2 . LEU C 24 G 0.2259 0.2380 0.2799 0.0670 0.0582 -0.0259 14 LEU L CD2 2348 N N . GLU C 25 H 0.1562 0.1767 0.1617 0.0464 0.0797 0.0031 14 GLU L N 2349 C CA . GLU C 25 H 0.1720 0.2051 0.1629 0.0424 0.0906 0.0078 14 GLU L CA 2350 C C . GLU C 25 H 0.1879 0.2051 0.1493 0.0363 0.0829 0.0130 14 GLU L C 2351 O O . GLU C 25 H 0.2145 0.2359 0.1510 0.0334 0.0903 0.0150 14 GLU L O 2352 C CB . GLU C 25 H 0.1672 0.2189 0.1786 0.0342 0.0963 0.0206 14 GLU L CB 2353 C CG . GLU C 25 H 0.1756 0.2454 0.2175 0.0393 0.1000 0.0145 14 GLU L CG 2354 C CD . GLU C 25 H 0.1749 0.2635 0.2450 0.0314 0.1027 0.0269 14 GLU L CD 2355 O OE1 . GLU C 25 H 0.2362 0.3193 0.3040 0.0208 0.0977 0.0404 14 GLU L OE1 2356 O OE2 . GLU C 25 H 0.1900 0.2967 0.2868 0.0349 0.1056 0.0219 14 GLU L OE2 2357 N N . SER C 26 I 0.1970 0.1965 0.1616 0.0341 0.0681 0.0147 14 SER L N 2358 C CA . SER C 26 I 0.1921 0.1750 0.1375 0.0299 0.0562 0.0193 14 SER L CA 2359 C C . SER C 26 I 0.2253 0.1967 0.1557 0.0368 0.0499 0.0072 14 SER L C 2360 O O . SER C 26 I 0.2673 0.2252 0.1800 0.0341 0.0378 0.0103 14 SER L O 2361 C CB . SER C 26 I 0.1780 0.1487 0.1408 0.0263 0.0433 0.0232 14 SER L CB 2362 O OG . SER C 26 I 0.1950 0.1603 0.1722 0.0324 0.0400 0.0113 14 SER L OG 2363 N N . TYR C 27 J 0.2103 0.1850 0.1498 0.0450 0.0550 -0.0058 14 TYR L N 2364 C CA . TYR C 27 J 0.2394 0.2013 0.1699 0.0505 0.0465 -0.0180 14 TYR L CA 2365 C C . TYR C 27 J 0.2730 0.2373 0.1748 0.0544 0.0535 -0.0263 14 TYR L C 2366 O O . TYR C 27 J 0.2790 0.2511 0.1866 0.0618 0.0639 -0.0373 14 TYR L O 2367 C CB . TYR C 27 J 0.2142 0.1735 0.1697 0.0556 0.0456 -0.0270 14 TYR L CB 2368 C CG . TYR C 27 J 0.2050 0.1633 0.1830 0.0513 0.0426 -0.0215 14 TYR L CG 2369 C CD1 . TYR C 27 J 0.1970 0.1513 0.1776 0.0461 0.0356 -0.0150 14 TYR L CD1 2370 C CD2 . TYR C 27 J 0.2021 0.1643 0.1980 0.0500 0.0438 -0.0229 14 TYR L CD2 2371 C CE1 . TYR C 27 J 0.1936 0.1475 0.1930 0.0432 0.0352 -0.0143 14 TYR L CE1 2372 C CE2 . TYR C 27 J 0.2037 0.1661 0.2113 0.0440 0.0418 -0.0190 14 TYR L CE2 2373 C CZ . TYR C 27 J 0.1732 0.1310 0.1827 0.0425 0.0407 -0.0169 14 TYR L CZ 2374 O OH . TYR C 27 J 0.1997 0.1591 0.2186 0.0369 0.0402 -0.0167 14 TYR L OH 2375 N N . ILE C 28 K 0.3199 0.2762 0.1893 0.0494 0.0468 -0.0215 14 ILE L N 2376 C CA . ILE C 28 K 0.4614 0.4173 0.2928 0.0516 0.0529 -0.0309 14 ILE L CA 2377 C C . ILE C 28 K 0.4072 0.3465 0.2333 0.0591 0.0397 -0.0490 14 ILE L C 2378 O O . ILE C 28 K 0.5958 0.5360 0.4087 0.0665 0.0477 -0.0660 14 ILE L O 2379 C CB . ILE C 28 K 0.5466 0.4963 0.3373 0.0410 0.0480 -0.0166 14 ILE L CB 2380 C CG1 . ILE C 28 K 0.4780 0.4398 0.2816 0.0313 0.0558 0.0041 14 ILE L CG1 2381 C CG2 . ILE C 28 K 0.6274 0.5805 0.3709 0.0416 0.0604 -0.0265 14 ILE L CG2 2382 C CD1 . ILE C 28 K 0.5497 0.4984 0.3216 0.0186 0.0436 0.0238 14 ILE L CD1 2427 C C1 . NAG H . ? 0.5426 0.6731 0.6138 0.1488 0.0526 0.0399 1251 NAG H C1 2428 C C2 . NAG H . ? 0.5384 0.6752 0.6326 0.1480 0.0508 0.0451 1251 NAG H C2 2429 C C3 . NAG H . ? 0.6153 0.7719 0.7336 0.1446 0.0593 0.0618 1251 NAG H C3 2430 C C4 . NAG H . ? 0.6714 0.8364 0.7776 0.1542 0.0715 0.0681 1251 NAG H C4 2431 C C5 . NAG H . ? 0.6379 0.7963 0.7235 0.1533 0.0724 0.0636 1251 NAG H C5 2432 C C6 . NAG H . ? 0.6611 0.8255 0.7322 0.1640 0.0834 0.0699 1251 NAG H C6 2433 C C7 . NAG H . ? 0.5448 0.6570 0.6440 0.1398 0.0281 0.0296 1251 NAG H C7 2434 C C8 . NAG H . ? 0.5127 0.6149 0.5876 0.1544 0.0294 0.0199 1251 NAG H C8 2435 N N2 . NAG H . ? 0.4774 0.6066 0.5859 0.1364 0.0388 0.0418 1251 NAG H N2 2436 O O3 . NAG H . ? 0.6643 0.8265 0.8011 0.1464 0.0577 0.0658 1251 NAG H O3 2437 O O4 . NAG H . ? 0.7239 0.9070 0.8539 0.1502 0.0789 0.0850 1251 NAG H O4 2438 O O5 . NAG H . ? 0.5958 0.7346 0.6563 0.1574 0.0638 0.0465 1251 NAG H O5 2439 O O6 . NAG H . ? 0.6838 0.8431 0.7365 0.1639 0.0845 0.0675 1251 NAG H O6 2440 O O7 . NAG H . ? 0.6098 0.7142 0.7195 0.1301 0.0176 0.0278 1251 NAG H O7 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 ILE 1 16 16 ILE ILE H . n A 1 2 VAL 2 17 17 VAL VAL H . n A 1 3 GLU 3 18 18 GLU GLU H . n A 1 4 GLY 4 19 19 GLY GLY H . n A 1 5 SER 5 20 20 SER SER H . n A 1 6 ASP 6 21 21 ASP ASP H . n A 1 7 ALA 7 22 22 ALA ALA H . n A 1 8 GLU 8 23 23 GLU GLU H . n A 1 9 ILE 9 24 24 ILE ILE H . n A 1 10 GLY 10 25 25 GLY GLY H . n A 1 11 MET 11 26 26 MET MET H . n A 1 12 SER 12 27 27 SER SER H . n A 1 13 PRO 13 28 28 PRO PRO H . n A 1 14 TRP 14 29 29 TRP TRP H . n A 1 15 GLN 15 30 30 GLN GLN H . n A 1 16 VAL 16 31 31 VAL VAL H . n A 1 17 MET 17 32 32 MET MET H . n A 1 18 LEU 18 33 33 LEU LEU H . n A 1 19 PHE 19 34 34 PHE PHE H . n A 1 20 ARG 20 35 35 ARG ARG H . n A 1 21 LYS 21 36 36 LYS LYS H . n A 1 22 SER 22 36 36 SER SER H A n A 1 23 PRO 23 37 37 PRO PRO H . n A 1 24 GLN 24 38 38 GLN GLN H . n A 1 25 GLU 25 39 39 GLU GLU H . n A 1 26 LEU 26 40 40 LEU LEU H . n A 1 27 LEU 27 41 41 LEU LEU H . n A 1 28 CYS 28 42 42 CYS CYS H . n A 1 29 GLY 29 43 43 GLY GLY H . n A 1 30 ALA 30 44 44 ALA ALA H . n A 1 31 SER 31 45 45 SER SER H . n A 1 32 LEU 32 46 46 LEU LEU H . n A 1 33 ILE 33 47 47 ILE ILE H . n A 1 34 SER 34 48 48 SER SER H . n A 1 35 ASP 35 49 49 ASP ASP H . n A 1 36 ARG 36 50 50 ARG ARG H . n A 1 37 TRP 37 51 51 TRP TRP H . n A 1 38 VAL 38 52 52 VAL VAL H . n A 1 39 LEU 39 53 53 LEU LEU H . n A 1 40 THR 40 54 54 THR THR H . n A 1 41 ALA 41 55 55 ALA ALA H . n A 1 42 ALA 42 56 56 ALA ALA H . n A 1 43 HIS 43 57 57 HIS HIS H . n A 1 44 CYS 44 58 58 CYS CYS H . n A 1 45 LEU 45 59 59 LEU LEU H . n A 1 46 LEU 46 60 60 LEU LEU H . n A 1 47 TYR 47 60 60 TYR TYR H A n A 1 48 PRO 48 60 60 PRO PRO H B n A 1 49 PRO 49 60 60 PRO PRO H C n A 1 50 TRP 50 60 60 TRP TRP H D n A 1 51 ASP 51 60 60 ASP ASP H E n A 1 52 LYS 52 60 60 LYS LYS H F n A 1 53 ASN 53 60 60 ASN ASN H G n A 1 54 PHE 54 60 60 PHE PHE H H n A 1 55 THR 55 60 60 THR THR H I n A 1 56 GLU 56 61 61 GLU GLU H . n A 1 57 ASN 57 62 62 ASN ASN H . n A 1 58 ASP 58 63 63 ASP ASP H . n A 1 59 LEU 59 64 64 LEU LEU H . n A 1 60 LEU 60 65 65 LEU LEU H . n A 1 61 VAL 61 66 66 VAL VAL H . n A 1 62 ARG 62 67 67 ARG ARG H . n A 1 63 ILE 63 68 68 ILE ILE H . n A 1 64 GLY 64 69 69 GLY GLY H . n A 1 65 LYS 65 70 70 LYS LYS H . n A 1 66 HIS 66 71 71 HIS HIS H . n A 1 67 SER 67 72 72 SER SER H . n A 1 68 ARG 68 73 73 ARG ARG H . n A 1 69 THR 69 74 74 THR THR H . n A 1 70 ARG 70 75 75 ARG ARG H . n A 1 71 TYR 71 76 76 TYR TYR H . n A 1 72 GLU 72 77 77 GLU GLU H . n A 1 73 ARG 73 77 77 ARG ARG H A n A 1 74 ASN 74 78 78 ASN ASN H . n A 1 75 ILE 75 79 79 ILE ILE H . n A 1 76 GLU 76 80 80 GLU GLU H . n A 1 77 LYS 77 81 81 LYS LYS H . n A 1 78 ILE 78 82 82 ILE ILE H . n A 1 79 SER 79 83 83 SER SER H . n A 1 80 MET 80 84 84 MET MET H . n A 1 81 LEU 81 85 85 LEU LEU H . n A 1 82 GLU 82 86 86 GLU GLU H . n A 1 83 LYS 83 87 87 LYS LYS H . n A 1 84 ILE 84 88 88 ILE ILE H . n A 1 85 TYR 85 89 89 TYR TYR H . n A 1 86 ILE 86 90 90 ILE ILE H . n A 1 87 HIS 87 91 91 HIS HIS H . n A 1 88 PRO 88 92 92 PRO PRO H . n A 1 89 ARG 89 93 93 ARG ARG H . n A 1 90 TYR 90 94 94 TYR TYR H . n A 1 91 ASN 91 95 95 ASN ASN H . n A 1 92 TRP 92 96 96 TRP TRP H . n A 1 93 ARG 93 97 97 ARG ARG H . n A 1 94 GLU 94 97 97 GLU GLU H A n A 1 95 ASN 95 98 98 ASN ASN H . n A 1 96 LEU 96 99 99 LEU LEU H . n A 1 97 ASP 97 100 100 ASP ASP H . n A 1 98 ARG 98 101 101 ARG ARG H . n A 1 99 ASP 99 102 102 ASP ASP H . n A 1 100 ILE 100 103 103 ILE ILE H . n A 1 101 ALA 101 104 104 ALA ALA H . n A 1 102 LEU 102 105 105 LEU LEU H . n A 1 103 MET 103 106 106 MET MET H . n A 1 104 LYS 104 107 107 LYS LYS H . n A 1 105 LEU 105 108 108 LEU LEU H . n A 1 106 LYS 106 109 109 LYS LYS H . n A 1 107 LYS 107 110 110 LYS LYS H . n A 1 108 PRO 108 111 111 PRO PRO H . n A 1 109 VAL 109 112 112 VAL VAL H . n A 1 110 ALA 110 113 113 ALA ALA H . n A 1 111 PHE 111 114 114 PHE PHE H . n A 1 112 SER 112 115 115 SER SER H . n A 1 113 ASP 113 116 116 ASP ASP H . n A 1 114 TYR 114 117 117 TYR TYR H . n A 1 115 ILE 115 118 118 ILE ILE H . n A 1 116 HIS 116 119 119 HIS HIS H . n A 1 117 PRO 117 120 120 PRO PRO H . n A 1 118 VAL 118 121 121 VAL VAL H . n A 1 119 CYS 119 122 122 CYS CYS H . n A 1 120 LEU 120 123 123 LEU LEU H . n A 1 121 PRO 121 124 124 PRO PRO H . n A 1 122 ASP 122 125 125 ASP ASP H . n A 1 123 ARG 123 126 126 ARG ARG H . n A 1 124 GLU 124 127 127 GLU GLU H . n A 1 125 THR 125 128 128 THR THR H . n A 1 126 ALA 126 129 129 ALA ALA H . n A 1 127 ALA 127 129 129 ALA ALA H A n A 1 128 SER 128 129 129 SER SER H B n A 1 129 LEU 129 129 129 LEU LEU H C n A 1 130 LEU 130 130 130 LEU LEU H . n A 1 131 GLN 131 131 131 GLN GLN H . n A 1 132 ALA 132 132 132 ALA ALA H . n A 1 133 GLY 133 133 133 GLY GLY H . n A 1 134 TYR 134 134 134 TYR TYR H . n A 1 135 LYS 135 135 135 LYS LYS H . n A 1 136 GLY 136 136 136 GLY GLY H . n A 1 137 ARG 137 137 137 ARG ARG H . n A 1 138 VAL 138 138 138 VAL VAL H . n A 1 139 THR 139 139 139 THR THR H . n A 1 140 GLY 140 140 140 GLY GLY H . n A 1 141 TRP 141 141 141 TRP TRP H . n A 1 142 GLY 142 142 142 GLY GLY H . n A 1 143 ASN 143 143 143 ASN ASN H . n A 1 144 LEU 144 144 144 LEU LEU H . n A 1 145 LYS 145 145 145 LYS LYS H . n A 1 146 GLU 146 146 146 GLU GLU H . n A 1 147 THR 147 147 147 THR THR H . n A 1 148 TRP 148 148 ? ? ? H . n A 1 149 THR 149 149 ? ? ? H . n A 1 150 ALA 150 149 ? ? ? H A n A 1 151 ASN 151 149 ? ? ? H B n A 1 152 VAL 152 149 ? ? ? H C n A 1 153 GLY 153 149 ? ? ? H D n A 1 154 LYS 154 149 ? ? ? H E n A 1 155 GLY 155 150 150 GLY GLY H . n A 1 156 GLN 156 151 151 GLN GLN H . n A 1 157 PRO 157 152 152 PRO PRO H . n A 1 158 SER 158 153 153 SER SER H . n A 1 159 VAL 159 154 154 VAL VAL H . n A 1 160 LEU 160 155 155 LEU LEU H . n A 1 161 GLN 161 156 156 GLN GLN H . n A 1 162 VAL 162 157 157 VAL VAL H . n A 1 163 VAL 163 158 158 VAL VAL H . n A 1 164 ASN 164 159 159 ASN ASN H . n A 1 165 LEU 165 160 160 LEU LEU H . n A 1 166 PRO 166 161 161 PRO PRO H . n A 1 167 ILE 167 162 162 ILE ILE H . n A 1 168 VAL 168 163 163 VAL VAL H . n A 1 169 GLU 169 164 164 GLU GLU H . n A 1 170 ARG 170 165 165 ARG ARG H . n A 1 171 PRO 171 166 166 PRO PRO H . n A 1 172 VAL 172 167 167 VAL VAL H . n A 1 173 CYS 173 168 168 CYS CYS H . n A 1 174 LYS 174 169 169 LYS LYS H . n A 1 175 ASP 175 170 170 ASP ASP H . n A 1 176 SER 176 171 171 SER SER H . n A 1 177 THR 177 172 172 THR THR H . n A 1 178 ARG 178 173 173 ARG ARG H . n A 1 179 ILE 179 174 174 ILE ILE H . n A 1 180 ARG 180 175 175 ARG ARG H . n A 1 181 ILE 181 176 176 ILE ILE H . n A 1 182 THR 182 177 177 THR THR H . n A 1 183 ASP 183 178 178 ASP ASP H . n A 1 184 ASN 184 179 179 ASN ASN H . n A 1 185 MET 185 180 180 MET MET H . n A 1 186 PHE 186 181 181 PHE PHE H . n A 1 187 CYS 187 182 182 CYS CYS H . n A 1 188 ALA 188 183 183 ALA ALA H . n A 1 189 GLY 189 184 184 GLY GLY H . n A 1 190 TYR 190 184 184 TYR TYR H A n A 1 191 LYS 191 185 185 LYS LYS H . n A 1 192 PRO 192 186 186 PRO PRO H . n A 1 193 ASP 193 186 186 ASP ASP H A n A 1 194 GLU 194 186 186 GLU GLU H B n A 1 195 GLY 195 186 186 GLY GLY H C n A 1 196 LYS 196 186 186 LYS LYS H D n A 1 197 ARG 197 187 187 ARG ARG H . n A 1 198 GLY 198 188 188 GLY GLY H . n A 1 199 ASP 199 189 189 ASP ASP H . n A 1 200 ALA 200 190 190 ALA ALA H . n A 1 201 CYS 201 191 191 CYS CYS H . n A 1 202 GLU 202 192 192 GLU GLU H . n A 1 203 GLY 203 193 193 GLY GLY H . n A 1 204 ASP 204 194 194 ASP ASP H . n A 1 205 SER 205 195 195 SER SER H . n A 1 206 GLY 206 196 196 GLY GLY H . n A 1 207 GLY 207 197 197 GLY GLY H . n A 1 208 PRO 208 198 198 PRO PRO H . n A 1 209 PHE 209 199 199 PHE PHE H . n A 1 210 VAL 210 200 200 VAL VAL H . n A 1 211 MET 211 201 201 MET MET H . n A 1 212 LYS 212 202 202 LYS LYS H . n A 1 213 SER 213 203 203 SER SER H . n A 1 214 PRO 214 204 204 PRO PRO H . n A 1 215 PHE 215 204 204 PHE PHE H A n A 1 216 ASN 216 204 204 ASN ASN H B n A 1 217 ASN 217 205 205 ASN ASN H . n A 1 218 ARG 218 206 206 ARG ARG H . n A 1 219 TRP 219 207 207 TRP TRP H . n A 1 220 TYR 220 208 208 TYR TYR H . n A 1 221 GLN 221 209 209 GLN GLN H . n A 1 222 MET 222 210 210 MET MET H . n A 1 223 GLY 223 211 211 GLY GLY H . n A 1 224 ILE 224 212 212 ILE ILE H . n A 1 225 VAL 225 213 213 VAL VAL H . n A 1 226 SER 226 214 214 SER SER H . n A 1 227 TRP 227 215 215 TRP TRP H . n A 1 228 GLY 228 216 216 GLY GLY H . n A 1 229 GLU 229 217 217 GLU GLU H . n A 1 230 GLY 230 219 219 GLY GLY H . n A 1 231 CYS 231 220 220 CYS CYS H . n A 1 232 ASP 232 221 221 ASP ASP H . n A 1 233 ARG 233 221 221 ARG ARG H A n A 1 234 ASP 234 222 222 ASP ASP H . n A 1 235 GLY 235 223 223 GLY GLY H . n A 1 236 LYS 236 224 224 LYS LYS H . n A 1 237 TYR 237 225 225 TYR TYR H . n A 1 238 GLY 238 226 226 GLY GLY H . n A 1 239 PHE 239 227 227 PHE PHE H . n A 1 240 TYR 240 228 228 TYR TYR H . n A 1 241 THR 241 229 229 THR THR H . n A 1 242 HIS 242 230 230 HIS HIS H . n A 1 243 VAL 243 231 231 VAL VAL H . n A 1 244 PHE 244 232 232 PHE PHE H . n A 1 245 ARG 245 233 233 ARG ARG H . n A 1 246 LEU 246 234 234 LEU LEU H . n A 1 247 LYS 247 235 235 LYS LYS H . n A 1 248 LYS 248 236 236 LYS LYS H . n A 1 249 TRP 249 237 237 TRP TRP H . n A 1 250 ILE 250 238 238 ILE ILE H . n A 1 251 GLN 251 239 239 GLN GLN H . n A 1 252 LYS 252 240 240 LYS LYS H . n A 1 253 VAL 253 241 241 VAL VAL H . n A 1 254 ILE 254 242 242 ILE ILE H . n A 1 255 ASP 255 243 243 ASP ASP H . n A 1 256 GLN 256 244 244 GLN GLN H . n A 1 257 PHE 257 245 245 PHE PHE H . n A 1 258 GLY 258 246 246 GLY GLY H . n B 2 1 GLY 1 554 ? ? ? I . n B 2 2 ASP 2 555 555 ASP ASP I . n B 2 3 PHE 3 556 556 PHE PHE I . n B 2 4 GLU 4 557 557 GLU GLU I . n B 2 5 GLU 5 558 558 GLU GLU I . n B 2 6 ILE 6 559 559 ILE ILE I . n B 2 7 PRO 7 560 560 PRO PRO I . n B 2 8 GLU 8 561 561 GLU GLU I . n B 2 9 GLU 9 562 562 GLU GLU I . n B 2 10 TYS 10 563 563 TYS TYS I . n B 2 11 LEU 11 564 564 LEU LEU I . n B 2 12 GLN 12 565 565 GLN GLN I . n C 3 1 GLU 1 1 1 GLU GLU L C n C 3 2 ALA 2 1 1 ALA ALA L B n C 3 3 ASP 3 1 1 ASP ASP L A n C 3 4 CYS 4 1 1 CYS CYS L . n C 3 5 GLY 5 2 2 GLY GLY L . n C 3 6 LEU 6 3 3 LEU LEU L . n C 3 7 ARG 7 4 4 ARG ARG L . n C 3 8 PRO 8 5 5 PRO PRO L . n C 3 9 LEU 9 6 6 LEU LEU L . n C 3 10 PHE 10 7 7 PHE PHE L . n C 3 11 GLU 11 8 8 GLU GLU L . n C 3 12 LYS 12 9 9 LYS LYS L . n C 3 13 LYS 13 10 10 LYS LYS L . n C 3 14 SER 14 11 11 SER SER L . n C 3 15 LEU 15 12 12 LEU LEU L . n C 3 16 GLU 16 13 13 GLU GLU L . n C 3 17 ASP 17 14 14 ASP ASP L . n C 3 18 LYS 18 14 14 LYS LYS L A n C 3 19 THR 19 14 14 THR THR L B n C 3 20 GLU 20 14 14 GLU GLU L C n C 3 21 ARG 21 14 14 ARG ARG L D n C 3 22 GLU 22 14 14 GLU GLU L E n C 3 23 LEU 23 14 14 LEU LEU L F n C 3 24 LEU 24 14 14 LEU LEU L G n C 3 25 GLU 25 14 14 GLU GLU L H n C 3 26 SER 26 14 14 SER SER L I n C 3 27 TYR 27 14 14 TYR TYR L J n C 3 28 ILE 28 14 14 ILE ILE L K n C 3 29 ASP 29 15 ? ? ? L . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code D 4 NA 1 1247 1247 NA NA H . E 4 NA 1 1248 1248 NA NA H . F 5 3ZD 1 1249 1249 3ZD 3ZD H . G 6 PO4 1 1250 1250 PO4 PO4 H . H 7 NAG 1 1251 1251 NAG NAG H . I 8 HOH 1 2001 2001 HOH HOH H . I 8 HOH 2 2002 2002 HOH HOH H . I 8 HOH 3 2003 2003 HOH HOH H . I 8 HOH 4 2004 2004 HOH HOH H . I 8 HOH 5 2005 2005 HOH HOH H . I 8 HOH 6 2006 2006 HOH HOH H . I 8 HOH 7 2007 2007 HOH HOH H . I 8 HOH 8 2008 2008 HOH HOH H . I 8 HOH 9 2009 2009 HOH HOH H . I 8 HOH 10 2010 2010 HOH HOH H . I 8 HOH 11 2011 2011 HOH HOH H . I 8 HOH 12 2012 2012 HOH HOH H . I 8 HOH 13 2013 2013 HOH HOH H . I 8 HOH 14 2014 2014 HOH HOH H . I 8 HOH 15 2015 2015 HOH HOH H . I 8 HOH 16 2016 2016 HOH HOH H . I 8 HOH 17 2017 2017 HOH HOH H . I 8 HOH 18 2018 2018 HOH HOH H . I 8 HOH 19 2019 2019 HOH HOH H . I 8 HOH 20 2020 2020 HOH HOH H . I 8 HOH 21 2021 2021 HOH HOH H . I 8 HOH 22 2022 2022 HOH HOH H . I 8 HOH 23 2023 2023 HOH HOH H . I 8 HOH 24 2024 2024 HOH HOH H . I 8 HOH 25 2025 2025 HOH HOH H . I 8 HOH 26 2026 2026 HOH HOH H . I 8 HOH 27 2027 2027 HOH HOH H . I 8 HOH 28 2028 2028 HOH HOH H . I 8 HOH 29 2029 2029 HOH HOH H . I 8 HOH 30 2030 2030 HOH HOH H . I 8 HOH 31 2031 2031 HOH HOH H . I 8 HOH 32 2032 2032 HOH HOH H . I 8 HOH 33 2033 2033 HOH HOH H . I 8 HOH 34 2034 2034 HOH HOH H . I 8 HOH 35 2035 2035 HOH HOH H . I 8 HOH 36 2036 2036 HOH HOH H . I 8 HOH 37 2037 2037 HOH HOH H . I 8 HOH 38 2038 2038 HOH HOH H . I 8 HOH 39 2039 2039 HOH HOH H . I 8 HOH 40 2040 2040 HOH HOH H . I 8 HOH 41 2041 2041 HOH HOH H . I 8 HOH 42 2042 2042 HOH HOH H . I 8 HOH 43 2043 2043 HOH HOH H . I 8 HOH 44 2044 2044 HOH HOH H . I 8 HOH 45 2045 2045 HOH HOH H . I 8 HOH 46 2046 2046 HOH HOH H . I 8 HOH 47 2047 2047 HOH HOH H . I 8 HOH 48 2048 2048 HOH HOH H . I 8 HOH 49 2049 2049 HOH HOH H . I 8 HOH 50 2050 2050 HOH HOH H . I 8 HOH 51 2051 2051 HOH HOH H . I 8 HOH 52 2052 2052 HOH HOH H . I 8 HOH 53 2053 2053 HOH HOH H . I 8 HOH 54 2054 2054 HOH HOH H . I 8 HOH 55 2055 2055 HOH HOH H . I 8 HOH 56 2056 2056 HOH HOH H . I 8 HOH 57 2057 2057 HOH HOH H . I 8 HOH 58 2059 2059 HOH HOH H . I 8 HOH 59 2060 2060 HOH HOH H . I 8 HOH 60 2061 2061 HOH HOH H . I 8 HOH 61 2062 2062 HOH HOH H . I 8 HOH 62 2063 2063 HOH HOH H . I 8 HOH 63 2064 2064 HOH HOH H . I 8 HOH 64 2065 2065 HOH HOH H . I 8 HOH 65 2066 2066 HOH HOH H . I 8 HOH 66 2067 2067 HOH HOH H . I 8 HOH 67 2068 2068 HOH HOH H . I 8 HOH 68 2069 2069 HOH HOH H . I 8 HOH 69 2070 2070 HOH HOH H . I 8 HOH 70 2071 2071 HOH HOH H . I 8 HOH 71 2072 2072 HOH HOH H . I 8 HOH 72 2073 2073 HOH HOH H . I 8 HOH 73 2074 2074 HOH HOH H . I 8 HOH 74 2075 2075 HOH HOH H . I 8 HOH 75 2076 2076 HOH HOH H . I 8 HOH 76 2077 2077 HOH HOH H . I 8 HOH 77 2078 2078 HOH HOH H . I 8 HOH 78 2079 2079 HOH HOH H . I 8 HOH 79 2080 2080 HOH HOH H . I 8 HOH 80 2081 2081 HOH HOH H . I 8 HOH 81 2082 2082 HOH HOH H . I 8 HOH 82 2083 2083 HOH HOH H . I 8 HOH 83 2084 2084 HOH HOH H . I 8 HOH 84 2085 2085 HOH HOH H . I 8 HOH 85 2086 2086 HOH HOH H . I 8 HOH 86 2087 2087 HOH HOH H . I 8 HOH 87 2088 2088 HOH HOH H . I 8 HOH 88 2089 2089 HOH HOH H . I 8 HOH 89 2090 2090 HOH HOH H . I 8 HOH 90 2091 2091 HOH HOH H . I 8 HOH 91 2092 2092 HOH HOH H . I 8 HOH 92 2093 2093 HOH HOH H . I 8 HOH 93 2094 2094 HOH HOH H . I 8 HOH 94 2095 2095 HOH HOH H . I 8 HOH 95 2096 2096 HOH HOH H . I 8 HOH 96 2097 2097 HOH HOH H . I 8 HOH 97 2098 2098 HOH HOH H . I 8 HOH 98 2099 2099 HOH HOH H . I 8 HOH 99 2100 2100 HOH HOH H . I 8 HOH 100 2101 2101 HOH HOH H . I 8 HOH 101 2102 2102 HOH HOH H . I 8 HOH 102 2103 2103 HOH HOH H . I 8 HOH 103 2104 2104 HOH HOH H . I 8 HOH 104 2105 2105 HOH HOH H . I 8 HOH 105 2106 2106 HOH HOH H . I 8 HOH 106 2107 2107 HOH HOH H . I 8 HOH 107 2108 2108 HOH HOH H . I 8 HOH 108 2109 2109 HOH HOH H . I 8 HOH 109 2110 2110 HOH HOH H . I 8 HOH 110 2111 2111 HOH HOH H . I 8 HOH 111 2112 2112 HOH HOH H . I 8 HOH 112 2113 2113 HOH HOH H . I 8 HOH 113 2114 2114 HOH HOH H . I 8 HOH 114 2115 2115 HOH HOH H . I 8 HOH 115 2116 2116 HOH HOH H . I 8 HOH 116 2117 2117 HOH HOH H . I 8 HOH 117 2118 2118 HOH HOH H . I 8 HOH 118 2119 2119 HOH HOH H . I 8 HOH 119 2120 2120 HOH HOH H . I 8 HOH 120 2121 2121 HOH HOH H . I 8 HOH 121 2122 2122 HOH HOH H . I 8 HOH 122 2123 2123 HOH HOH H . I 8 HOH 123 2124 2124 HOH HOH H . I 8 HOH 124 2125 2125 HOH HOH H . I 8 HOH 125 2126 2126 HOH HOH H . I 8 HOH 126 2127 2127 HOH HOH H . I 8 HOH 127 2128 2128 HOH HOH H . I 8 HOH 128 2129 2129 HOH HOH H . I 8 HOH 129 2130 2130 HOH HOH H . I 8 HOH 130 2131 2131 HOH HOH H . I 8 HOH 131 2132 2132 HOH HOH H . I 8 HOH 132 2133 2133 HOH HOH H . I 8 HOH 133 2134 2134 HOH HOH H . I 8 HOH 134 2135 2135 HOH HOH H . I 8 HOH 135 2136 2136 HOH HOH H . I 8 HOH 136 2137 2137 HOH HOH H . I 8 HOH 137 2138 2138 HOH HOH H . I 8 HOH 138 2139 2139 HOH HOH H . I 8 HOH 139 2140 2140 HOH HOH H . I 8 HOH 140 2141 2141 HOH HOH H . I 8 HOH 141 2142 2142 HOH HOH H . I 8 HOH 142 2143 2143 HOH HOH H . I 8 HOH 143 2144 2144 HOH HOH H . I 8 HOH 144 2145 2145 HOH HOH H . I 8 HOH 145 2146 2146 HOH HOH H . I 8 HOH 146 2147 2147 HOH HOH H . I 8 HOH 147 2148 2148 HOH HOH H . I 8 HOH 148 2149 2149 HOH HOH H . I 8 HOH 149 2150 2150 HOH HOH H . I 8 HOH 150 2151 2151 HOH HOH H . I 8 HOH 151 2152 2152 HOH HOH H . I 8 HOH 152 2153 2153 HOH HOH H . I 8 HOH 153 2154 2154 HOH HOH H . I 8 HOH 154 2155 2155 HOH HOH H . I 8 HOH 155 2156 2156 HOH HOH H . I 8 HOH 156 2157 2157 HOH HOH H . I 8 HOH 157 2158 2158 HOH HOH H . I 8 HOH 158 2159 2159 HOH HOH H . I 8 HOH 159 2160 2160 HOH HOH H . I 8 HOH 160 2161 2161 HOH HOH H . I 8 HOH 161 2162 2162 HOH HOH H . I 8 HOH 162 2163 2163 HOH HOH H . I 8 HOH 163 2164 2164 HOH HOH H . I 8 HOH 164 2165 2165 HOH HOH H . I 8 HOH 165 2166 2166 HOH HOH H . I 8 HOH 166 2167 2167 HOH HOH H . I 8 HOH 167 2168 2168 HOH HOH H . I 8 HOH 168 2169 2169 HOH HOH H . I 8 HOH 169 2170 2170 HOH HOH H . I 8 HOH 170 2171 2171 HOH HOH H . I 8 HOH 171 2172 2172 HOH HOH H . I 8 HOH 172 2173 2173 HOH HOH H . I 8 HOH 173 2174 2174 HOH HOH H . I 8 HOH 174 2175 2175 HOH HOH H . I 8 HOH 175 2176 2176 HOH HOH H . I 8 HOH 176 2177 2177 HOH HOH H . I 8 HOH 177 2178 2178 HOH HOH H . I 8 HOH 178 2179 2179 HOH HOH H . I 8 HOH 179 2180 2180 HOH HOH H . I 8 HOH 180 2181 2181 HOH HOH H . I 8 HOH 181 2182 2182 HOH HOH H . I 8 HOH 182 2183 2183 HOH HOH H . I 8 HOH 183 2184 2184 HOH HOH H . I 8 HOH 184 2185 2185 HOH HOH H . I 8 HOH 185 2186 2186 HOH HOH H . I 8 HOH 186 2187 2187 HOH HOH H . I 8 HOH 187 2188 2188 HOH HOH H . I 8 HOH 188 2189 2189 HOH HOH H . I 8 HOH 189 2190 2190 HOH HOH H . I 8 HOH 190 2191 2191 HOH HOH H . I 8 HOH 191 2192 2192 HOH HOH H . I 8 HOH 192 2193 2193 HOH HOH H . I 8 HOH 193 2194 2194 HOH HOH H . I 8 HOH 194 2195 2195 HOH HOH H . I 8 HOH 195 2196 2196 HOH HOH H . I 8 HOH 196 2197 2197 HOH HOH H . I 8 HOH 197 2198 2198 HOH HOH H . I 8 HOH 198 2199 2199 HOH HOH H . I 8 HOH 199 2200 2200 HOH HOH H . I 8 HOH 200 2201 2201 HOH HOH H . I 8 HOH 201 2202 2202 HOH HOH H . I 8 HOH 202 2203 2203 HOH HOH H . I 8 HOH 203 2204 2204 HOH HOH H . I 8 HOH 204 2205 2205 HOH HOH H . I 8 HOH 205 2206 2206 HOH HOH H . I 8 HOH 206 2207 2207 HOH HOH H . I 8 HOH 207 2208 2208 HOH HOH H . I 8 HOH 208 2209 2209 HOH HOH H . I 8 HOH 209 2210 2210 HOH HOH H . I 8 HOH 210 2211 2211 HOH HOH H . I 8 HOH 211 2212 2212 HOH HOH H . I 8 HOH 212 2213 2213 HOH HOH H . I 8 HOH 213 2214 2214 HOH HOH H . I 8 HOH 214 2215 2215 HOH HOH H . I 8 HOH 215 2216 2216 HOH HOH H . I 8 HOH 216 2217 2217 HOH HOH H . I 8 HOH 217 2218 2218 HOH HOH H . I 8 HOH 218 2219 2219 HOH HOH H . I 8 HOH 219 2220 2220 HOH HOH H . I 8 HOH 220 2221 2221 HOH HOH H . I 8 HOH 221 2222 2222 HOH HOH H . I 8 HOH 222 2223 2223 HOH HOH H . I 8 HOH 223 2224 2224 HOH HOH H . I 8 HOH 224 2225 2225 HOH HOH H . I 8 HOH 225 2226 2226 HOH HOH H . I 8 HOH 226 2227 2227 HOH HOH H . I 8 HOH 227 2228 2228 HOH HOH H . I 8 HOH 228 2229 2229 HOH HOH H . I 8 HOH 229 2230 2230 HOH HOH H . I 8 HOH 230 2231 2231 HOH HOH H . I 8 HOH 231 2232 2232 HOH HOH H . I 8 HOH 232 2233 2233 HOH HOH H . I 8 HOH 233 2234 2234 HOH HOH H . I 8 HOH 234 2235 2235 HOH HOH H . I 8 HOH 235 2236 2236 HOH HOH H . I 8 HOH 236 2237 2237 HOH HOH H . I 8 HOH 237 2238 2238 HOH HOH H . I 8 HOH 238 2239 2239 HOH HOH H . I 8 HOH 239 2240 2240 HOH HOH H . I 8 HOH 240 2241 2241 HOH HOH H . I 8 HOH 241 2242 2242 HOH HOH H . I 8 HOH 242 2243 2243 HOH HOH H . I 8 HOH 243 2244 2244 HOH HOH H . I 8 HOH 244 2245 2245 HOH HOH H . I 8 HOH 245 2246 2246 HOH HOH H . I 8 HOH 246 2247 2247 HOH HOH H . I 8 HOH 247 2248 2248 HOH HOH H . I 8 HOH 248 2249 2249 HOH HOH H . I 8 HOH 249 2250 2250 HOH HOH H . I 8 HOH 250 2251 2251 HOH HOH H . I 8 HOH 251 2252 2252 HOH HOH H . I 8 HOH 252 2253 2253 HOH HOH H . I 8 HOH 253 2254 2254 HOH HOH H . I 8 HOH 254 2255 2255 HOH HOH H . J 8 HOH 1 2001 2001 HOH HOH I . J 8 HOH 2 2002 2002 HOH HOH I . J 8 HOH 3 2003 2003 HOH HOH I . K 8 HOH 1 2001 2001 HOH HOH L . K 8 HOH 2 2002 2002 HOH HOH L . K 8 HOH 3 2003 2003 HOH HOH L . K 8 HOH 4 2004 2004 HOH HOH L . K 8 HOH 5 2005 2005 HOH HOH L . K 8 HOH 6 2006 2006 HOH HOH L . K 8 HOH 7 2007 2007 HOH HOH L . K 8 HOH 8 2008 2008 HOH HOH L . K 8 HOH 9 2009 2009 HOH HOH L . K 8 HOH 10 2010 2010 HOH HOH L . K 8 HOH 11 2011 2011 HOH HOH L . K 8 HOH 12 2012 2012 HOH HOH L . K 8 HOH 13 2013 2013 HOH HOH L . K 8 HOH 14 2014 2014 HOH HOH L . K 8 HOH 15 2015 2015 HOH HOH L . K 8 HOH 16 2016 2016 HOH HOH L . K 8 HOH 17 2017 2017 HOH HOH L . K 8 HOH 18 2018 2018 HOH HOH L . K 8 HOH 19 2019 2019 HOH HOH L . K 8 HOH 20 2020 2020 HOH HOH L . K 8 HOH 21 2021 2021 HOH HOH L . K 8 HOH 22 2022 2022 HOH HOH L . K 8 HOH 23 2023 2023 HOH HOH L . K 8 HOH 24 2024 2024 HOH HOH L . K 8 HOH 25 2025 2025 HOH HOH L . K 8 HOH 26 2026 2026 HOH HOH L . K 8 HOH 27 2027 2027 HOH HOH L . K 8 HOH 28 2028 2028 HOH HOH L . K 8 HOH 29 2029 2029 HOH HOH L . K 8 HOH 30 2030 2030 HOH HOH L . K 8 HOH 31 2031 2031 HOH HOH L . K 8 HOH 32 2032 2032 HOH HOH L . # loop_ _pdbx_struct_mod_residue.id _pdbx_struct_mod_residue.label_asym_id _pdbx_struct_mod_residue.label_comp_id _pdbx_struct_mod_residue.label_seq_id _pdbx_struct_mod_residue.auth_asym_id _pdbx_struct_mod_residue.auth_comp_id _pdbx_struct_mod_residue.auth_seq_id _pdbx_struct_mod_residue.PDB_ins_code _pdbx_struct_mod_residue.parent_comp_id _pdbx_struct_mod_residue.details 1 A ASN 53 H ASN 60 G ASN 'GLYCOSYLATION SITE' 2 B TYS 10 I TYS 563 ? TYR O-SULFO-L-TYROSINE # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.method_details PISA _pdbx_struct_assembly.oligomeric_details trimeric _pdbx_struct_assembly.oligomeric_count 3 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F,G,H,I,J,K # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 4150 ? 1 MORE -40.1 ? 1 'SSA (A^2)' 12790 ? # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # _pdbx_struct_special_symmetry.id 1 _pdbx_struct_special_symmetry.PDB_model_num 1 _pdbx_struct_special_symmetry.auth_asym_id H _pdbx_struct_special_symmetry.auth_comp_id HOH _pdbx_struct_special_symmetry.auth_seq_id 2088 _pdbx_struct_special_symmetry.PDB_ins_code ? _pdbx_struct_special_symmetry.label_asym_id I _pdbx_struct_special_symmetry.label_comp_id HOH _pdbx_struct_special_symmetry.label_seq_id . # loop_ _pdbx_struct_conn_angle.id _pdbx_struct_conn_angle.ptnr1_label_atom_id _pdbx_struct_conn_angle.ptnr1_label_alt_id _pdbx_struct_conn_angle.ptnr1_label_asym_id _pdbx_struct_conn_angle.ptnr1_label_comp_id _pdbx_struct_conn_angle.ptnr1_label_seq_id _pdbx_struct_conn_angle.ptnr1_auth_atom_id _pdbx_struct_conn_angle.ptnr1_auth_asym_id _pdbx_struct_conn_angle.ptnr1_auth_comp_id _pdbx_struct_conn_angle.ptnr1_auth_seq_id _pdbx_struct_conn_angle.ptnr1_PDB_ins_code _pdbx_struct_conn_angle.ptnr1_symmetry _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr2_label_alt_id _pdbx_struct_conn_angle.ptnr2_label_asym_id _pdbx_struct_conn_angle.ptnr2_label_comp_id _pdbx_struct_conn_angle.ptnr2_label_seq_id _pdbx_struct_conn_angle.ptnr2_auth_atom_id _pdbx_struct_conn_angle.ptnr2_auth_asym_id _pdbx_struct_conn_angle.ptnr2_auth_comp_id _pdbx_struct_conn_angle.ptnr2_auth_seq_id _pdbx_struct_conn_angle.ptnr2_PDB_ins_code _pdbx_struct_conn_angle.ptnr2_symmetry _pdbx_struct_conn_angle.ptnr3_label_atom_id _pdbx_struct_conn_angle.ptnr3_label_alt_id _pdbx_struct_conn_angle.ptnr3_label_asym_id _pdbx_struct_conn_angle.ptnr3_label_comp_id _pdbx_struct_conn_angle.ptnr3_label_seq_id _pdbx_struct_conn_angle.ptnr3_auth_atom_id _pdbx_struct_conn_angle.ptnr3_auth_asym_id _pdbx_struct_conn_angle.ptnr3_auth_comp_id _pdbx_struct_conn_angle.ptnr3_auth_seq_id _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_symmetry _pdbx_struct_conn_angle.value _pdbx_struct_conn_angle.value_esd 1 O ? A THR 177 ? H THR 172 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? A PHE 215 ? H PHE 204 A 4_546 100.9 ? 2 O ? A THR 177 ? H THR 172 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2194 ? 1_555 93.7 ? 3 O ? A PHE 215 ? H PHE 204 A 4_546 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2194 ? 1_555 86.0 ? 4 O ? A THR 177 ? H THR 172 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? A LYS 174 ? H LYS 169 ? 1_555 82.1 ? 5 O ? A PHE 215 ? H PHE 204 A 4_546 NA ? D NA . ? H NA 1247 ? 1_555 O ? A LYS 174 ? H LYS 169 ? 1_555 99.4 ? 6 O ? I HOH . ? H HOH 2194 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? A LYS 174 ? H LYS 169 ? 1_555 173.7 ? 7 O ? A THR 177 ? H THR 172 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2186 ? 1_555 72.3 ? 8 O ? A PHE 215 ? H PHE 204 A 4_546 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2186 ? 1_555 166.8 ? 9 O ? I HOH . ? H HOH 2194 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2186 ? 1_555 105.4 ? 10 O ? A LYS 174 ? H LYS 169 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2186 ? 1_555 68.9 ? 11 O ? A THR 177 ? H THR 172 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2187 ? 1_555 167.5 ? 12 O ? A PHE 215 ? H PHE 204 A 4_546 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2187 ? 1_555 79.2 ? 13 O ? I HOH . ? H HOH 2194 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2187 ? 1_555 98.7 ? 14 O ? A LYS 174 ? H LYS 169 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2187 ? 1_555 85.6 ? 15 O ? I HOH . ? H HOH 2186 ? 1_555 NA ? D NA . ? H NA 1247 ? 1_555 O ? I HOH . ? H HOH 2187 ? 1_555 105.0 ? 16 O ? I HOH . ? H HOH 2213 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2239 ? 1_555 84.4 ? 17 O ? I HOH . ? H HOH 2213 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A ARG 233 ? H ARG 221 A 1_555 90.7 ? 18 O ? I HOH . ? H HOH 2239 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A ARG 233 ? H ARG 221 A 1_555 106.2 ? 19 O ? I HOH . ? H HOH 2213 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2224 ? 1_555 171.2 ? 20 O ? I HOH . ? H HOH 2239 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2224 ? 1_555 95.8 ? 21 O ? A ARG 233 ? H ARG 221 A 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2224 ? 1_555 97.7 ? 22 O ? I HOH . ? H HOH 2213 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A LYS 236 ? H LYS 224 ? 1_555 93.1 ? 23 O ? I HOH . ? H HOH 2239 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A LYS 236 ? H LYS 224 ? 1_555 158.2 ? 24 O ? A ARG 233 ? H ARG 221 A 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A LYS 236 ? H LYS 224 ? 1_555 95.5 ? 25 O ? I HOH . ? H HOH 2224 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? A LYS 236 ? H LYS 224 ? 1_555 83.5 ? 26 O ? I HOH . ? H HOH 2213 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2212 ? 1_555 82.1 ? 27 O ? I HOH . ? H HOH 2239 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2212 ? 1_555 90.3 ? 28 O ? A ARG 233 ? H ARG 221 A 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2212 ? 1_555 161.3 ? 29 O ? I HOH . ? H HOH 2224 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2212 ? 1_555 89.1 ? 30 O ? A LYS 236 ? H LYS 224 ? 1_555 NA ? E NA . ? H NA 1248 ? 1_555 O ? I HOH . ? H HOH 2212 ? 1_555 67.9 ? # loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2016-01-27 2 'Structure model' 1 1 2016-03-02 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # _pdbx_audit_revision_group.ordinal 1 _pdbx_audit_revision_group.revision_ordinal 2 _pdbx_audit_revision_group.data_content_type 'Structure model' _pdbx_audit_revision_group.group 'Database references' # loop_ _pdbx_refine_tls.pdbx_refine_id _pdbx_refine_tls.id _pdbx_refine_tls.details _pdbx_refine_tls.method _pdbx_refine_tls.origin_x _pdbx_refine_tls.origin_y _pdbx_refine_tls.origin_z _pdbx_refine_tls.T[1][1] _pdbx_refine_tls.T[2][2] _pdbx_refine_tls.T[3][3] _pdbx_refine_tls.T[1][2] _pdbx_refine_tls.T[1][3] _pdbx_refine_tls.T[2][3] _pdbx_refine_tls.L[1][1] _pdbx_refine_tls.L[2][2] _pdbx_refine_tls.L[3][3] _pdbx_refine_tls.L[1][2] _pdbx_refine_tls.L[1][3] _pdbx_refine_tls.L[2][3] _pdbx_refine_tls.S[1][1] _pdbx_refine_tls.S[1][2] _pdbx_refine_tls.S[1][3] _pdbx_refine_tls.S[2][1] _pdbx_refine_tls.S[2][2] _pdbx_refine_tls.S[2][3] _pdbx_refine_tls.S[3][1] _pdbx_refine_tls.S[3][2] _pdbx_refine_tls.S[3][3] 'X-RAY DIFFRACTION' 1 ? refined 1.1423 -0.5627 17.2746 0.0884 0.1251 0.1357 0.0137 0.0004 -0.0248 2.0752 5.0690 1.5397 -0.1678 0.8006 0.1922 0.1653 -0.0126 -0.1990 0.0191 -0.1671 0.4167 -0.0002 -0.2496 0.0040 'X-RAY DIFFRACTION' 2 ? refined 15.2163 -1.9003 8.8029 0.1915 0.2575 0.1342 0.1035 0.0031 -0.0300 2.3557 2.7563 3.0973 -0.6895 -0.6525 1.2242 0.2222 0.7206 -0.1578 -0.4735 -0.2355 -0.0830 0.2026 0.2082 -0.0100 'X-RAY DIFFRACTION' 3 ? refined 16.2394 -4.0142 8.4823 0.1874 0.2355 0.1202 0.0942 0.0012 -0.0277 0.3400 1.6019 0.9546 -0.4187 0.4748 -0.5951 0.3135 0.4003 -0.0255 -0.3627 -0.2964 -0.1070 0.2512 0.1678 -0.0188 'X-RAY DIFFRACTION' 4 ? refined 20.9763 1.9278 15.7705 0.0993 0.1504 0.1201 0.0187 0.0260 0.0173 2.0768 1.1142 1.2208 -0.9675 0.4068 0.0910 0.1538 0.2889 0.1657 -0.1010 -0.1436 -0.1849 -0.0397 0.2501 -0.0115 'X-RAY DIFFRACTION' 5 ? refined 9.5172 3.7849 32.1625 0.1365 0.1419 0.1286 0.0281 0.0011 -0.0254 2.6910 1.7472 2.3128 -0.6093 0.1847 -0.2228 -0.0959 -0.3467 0.1519 0.2487 0.1080 -0.0735 0.0037 0.2013 0.0004 'X-RAY DIFFRACTION' 6 ? refined 4.1141 -8.7720 19.9951 0.1438 0.1022 0.2016 -0.0002 -0.0434 -0.0204 1.2321 1.7268 1.2133 -0.6237 -0.0927 -0.7621 0.1540 0.0874 -0.4041 -0.1767 0.0523 0.2443 0.3350 -0.0684 -0.1159 'X-RAY DIFFRACTION' 7 ? refined 18.4978 -11.2448 35.9023 0.1809 0.1399 0.1462 0.0390 -0.0170 0.0178 0.2585 4.7095 0.9432 0.6794 -0.5662 -1.1157 -0.0744 -0.1281 -0.1157 0.3285 0.0837 -0.1351 0.0298 0.0643 0.0008 'X-RAY DIFFRACTION' 8 ? refined 6.7350 -9.7412 27.8745 0.1491 0.0684 0.1957 0.0185 0.0141 0.0275 4.0743 2.9248 3.5279 1.2471 0.0942 -0.6215 0.1297 -0.1322 -0.2662 0.1673 0.0325 0.3065 0.3453 -0.2676 -0.0900 'X-RAY DIFFRACTION' 9 ? refined 10.4068 -1.9277 27.3396 0.0942 0.0807 0.0978 0.0173 0.0131 0.0041 1.5421 1.2298 1.2936 -0.4938 0.1698 0.1007 0.0334 -0.0884 -0.1147 0.0048 0.0068 0.0622 0.0916 -0.0192 -0.0349 'X-RAY DIFFRACTION' 10 ? refined 26.7136 7.9104 22.5464 0.1590 0.1637 0.2971 -0.0242 0.0165 -0.0032 7.5292 5.1879 4.0948 1.6302 -4.6441 -2.6669 0.2301 -0.0596 0.6998 -0.0444 -0.1277 -0.3886 -0.5001 0.5580 -0.1596 'X-RAY DIFFRACTION' 11 ? refined 12.0099 -1.8202 -3.2710 0.4144 0.6322 0.1525 0.1723 0.0608 -0.0820 1.1130 1.7041 1.4420 -0.0277 -0.3817 0.0023 0.2007 0.6840 -0.1846 -0.8142 -0.0274 -0.1763 -0.0357 0.0416 -0.0349 'X-RAY DIFFRACTION' 12 ? refined 5.0412 13.8217 18.2187 0.1662 0.0753 0.0975 0.0539 0.0478 0.0210 5.9801 7.6636 7.2176 0.2184 5.0964 1.5725 -0.0499 0.2546 0.2599 -0.1540 -0.0642 -0.2924 -0.5205 0.1310 0.1140 'X-RAY DIFFRACTION' 13 ? refined -3.6351 11.0266 20.7145 0.1063 0.1384 0.1274 0.0625 0.0074 -0.0302 2.8830 3.5330 6.5914 -0.1145 -0.0350 -4.7830 0.0687 -0.0234 0.1584 -0.1741 -0.0520 0.1905 -0.0975 -0.2497 -0.0484 'X-RAY DIFFRACTION' 14 ? refined -1.2187 4.9460 32.4242 0.1351 0.1388 0.1464 0.0432 0.0665 0.0043 3.7329 4.6007 2.0501 0.8086 1.4614 0.2705 0.0137 -0.3931 0.0744 0.3016 0.0923 0.2608 0.0097 -0.3540 -0.0140 # loop_ _pdbx_refine_tls_group.pdbx_refine_id _pdbx_refine_tls_group.id _pdbx_refine_tls_group.refine_tls_id _pdbx_refine_tls_group.beg_auth_asym_id _pdbx_refine_tls_group.beg_auth_seq_id _pdbx_refine_tls_group.beg_label_asym_id _pdbx_refine_tls_group.beg_label_seq_id _pdbx_refine_tls_group.end_auth_asym_id _pdbx_refine_tls_group.end_auth_seq_id _pdbx_refine_tls_group.end_label_asym_id _pdbx_refine_tls_group.end_label_seq_id _pdbx_refine_tls_group.selection _pdbx_refine_tls_group.selection_details 'X-RAY DIFFRACTION' 1 1 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 16 THROUGH 29 ) ; 'X-RAY DIFFRACTION' 2 2 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 30 THROUGH 50 ) ; 'X-RAY DIFFRACTION' 3 3 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 51 THROUGH 80 ) ; 'X-RAY DIFFRACTION' 4 4 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 81 THROUGH 125 ) ; 'X-RAY DIFFRACTION' 5 5 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 126 THROUGH 140 ) ; 'X-RAY DIFFRACTION' 6 6 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 141 THROUGH 164 ) ; 'X-RAY DIFFRACTION' 7 7 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 165 THROUGH 179 ) ; 'X-RAY DIFFRACTION' 8 8 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 180 THROUGH 197 ) ; 'X-RAY DIFFRACTION' 9 9 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 198 THROUGH 231 ) ; 'X-RAY DIFFRACTION' 10 10 ? ? ? ? ? ? ? ? ? ;CHAIN 'H' AND (RESID 232 THROUGH 246 ) ; 'X-RAY DIFFRACTION' 11 11 ? ? ? ? ? ? ? ? ? ;CHAIN 'I' AND (RESID 555 THROUGH 565 ) ; 'X-RAY DIFFRACTION' 12 12 ? ? ? ? ? ? ? ? ? ;CHAIN 'L' AND (RESID 1C THROUGH 7 ) ; 'X-RAY DIFFRACTION' 13 13 ? ? ? ? ? ? ? ? ? ;CHAIN 'L' AND (RESID 8 THROUGH 14B ) ; 'X-RAY DIFFRACTION' 14 14 ? ? ? ? ? ? ? ? ? ;CHAIN 'L' AND (RESID 14C THROUGH 14K ) ; # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal _software.date _software.type _software.location _software.language PHENIX refinement '(PHENIX.REFINE)' ? 1 ? ? ? ? HKL-2000 'data reduction' . ? 2 ? ? ? ? HKL-2000 'data scaling' . ? 3 ? ? ? ? PHASER phasing . ? 4 ? ? ? ? # _pdbx_database_remark.id 700 _pdbx_database_remark.text ; SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "HB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. ; # _pdbx_entry_details.entry_id 4UFE _pdbx_entry_details.compound_details ? _pdbx_entry_details.source_details ? _pdbx_entry_details.nonpolymer_details ? _pdbx_entry_details.sequence_details ;ASP 14L WAS NOT BUILD DUE TO LACK OF ELECTRON DENSITY RESIDUES 148-149E WERE NOT BUILD DUE TO LACK OF ELECTRON DENSITY RESIDUE G554 WAS NOT BUILD DUE TO LACK OF ELECTRON DESITY ; # _pdbx_validate_rmsd_angle.id 1 _pdbx_validate_rmsd_angle.PDB_model_num 1 _pdbx_validate_rmsd_angle.auth_atom_id_1 O _pdbx_validate_rmsd_angle.auth_asym_id_1 I _pdbx_validate_rmsd_angle.auth_comp_id_1 LEU _pdbx_validate_rmsd_angle.auth_seq_id_1 564 _pdbx_validate_rmsd_angle.PDB_ins_code_1 ? _pdbx_validate_rmsd_angle.label_alt_id_1 ? _pdbx_validate_rmsd_angle.auth_atom_id_2 C _pdbx_validate_rmsd_angle.auth_asym_id_2 I _pdbx_validate_rmsd_angle.auth_comp_id_2 LEU _pdbx_validate_rmsd_angle.auth_seq_id_2 564 _pdbx_validate_rmsd_angle.PDB_ins_code_2 ? _pdbx_validate_rmsd_angle.label_alt_id_2 ? _pdbx_validate_rmsd_angle.auth_atom_id_3 N _pdbx_validate_rmsd_angle.auth_asym_id_3 I _pdbx_validate_rmsd_angle.auth_comp_id_3 GLN _pdbx_validate_rmsd_angle.auth_seq_id_3 565 _pdbx_validate_rmsd_angle.PDB_ins_code_3 ? _pdbx_validate_rmsd_angle.label_alt_id_3 ? _pdbx_validate_rmsd_angle.angle_value 105.35 _pdbx_validate_rmsd_angle.angle_target_value 122.70 _pdbx_validate_rmsd_angle.angle_deviation -17.35 _pdbx_validate_rmsd_angle.angle_standard_deviation 1.60 _pdbx_validate_rmsd_angle.linker_flag Y # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 TYR H 60 A ? -154.83 86.97 2 1 ASN H 60 G ? -159.22 80.52 3 1 HIS H 71 ? ? -127.08 -62.96 4 1 ILE H 79 ? ? -126.37 -60.77 5 1 GLU H 97 A ? -117.66 -70.27 6 1 SER H 214 ? ? -121.45 -60.18 7 1 PHE L 7 ? ? -130.54 -86.09 # _pdbx_validate_main_chain_plane.id 1 _pdbx_validate_main_chain_plane.PDB_model_num 1 _pdbx_validate_main_chain_plane.auth_comp_id LEU _pdbx_validate_main_chain_plane.auth_asym_id I _pdbx_validate_main_chain_plane.auth_seq_id 564 _pdbx_validate_main_chain_plane.PDB_ins_code ? _pdbx_validate_main_chain_plane.label_alt_id ? _pdbx_validate_main_chain_plane.improper_torsion_angle -26.33 # loop_ _pdbx_distant_solvent_atoms.id _pdbx_distant_solvent_atoms.PDB_model_num _pdbx_distant_solvent_atoms.auth_atom_id _pdbx_distant_solvent_atoms.label_alt_id _pdbx_distant_solvent_atoms.auth_asym_id _pdbx_distant_solvent_atoms.auth_comp_id _pdbx_distant_solvent_atoms.auth_seq_id _pdbx_distant_solvent_atoms.PDB_ins_code _pdbx_distant_solvent_atoms.neighbor_macromolecule_distance _pdbx_distant_solvent_atoms.neighbor_ligand_distance 1 1 O ? H HOH 2056 ? 5.83 . 2 1 O ? L HOH 2030 ? 6.51 . # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 Y 1 H ASP 186 A CG ? A ASP 193 CG 2 1 Y 1 H ASP 186 A OD1 ? A ASP 193 OD1 3 1 Y 1 H ASP 186 A OD2 ? A ASP 193 OD2 4 1 Y 1 H LYS 236 ? CG ? A LYS 248 CG 5 1 Y 1 H LYS 236 ? CD ? A LYS 248 CD 6 1 Y 1 H LYS 236 ? CE ? A LYS 248 CE 7 1 Y 1 H LYS 236 ? NZ ? A LYS 248 NZ 8 1 Y 1 I ASP 555 ? CG ? B ASP 2 CG 9 1 Y 1 I ASP 555 ? OD1 ? B ASP 2 OD1 10 1 Y 1 I ASP 555 ? OD2 ? B ASP 2 OD2 11 1 Y 1 I GLU 558 ? CG ? B GLU 5 CG 12 1 Y 1 I GLU 558 ? CD ? B GLU 5 CD 13 1 Y 1 I GLU 558 ? OE1 ? B GLU 5 OE1 14 1 Y 1 I GLU 558 ? OE2 ? B GLU 5 OE2 15 1 Y 1 I GLU 561 ? CG ? B GLU 8 CG 16 1 Y 1 I GLU 561 ? CD ? B GLU 8 CD 17 1 Y 1 I GLU 561 ? OE1 ? B GLU 8 OE1 18 1 Y 1 I GLU 561 ? OE2 ? B GLU 8 OE2 19 1 Y 1 I GLN 565 ? CG ? B GLN 12 CG 20 1 Y 1 I GLN 565 ? CD ? B GLN 12 CD 21 1 Y 1 I GLN 565 ? OE1 ? B GLN 12 OE1 22 1 Y 1 I GLN 565 ? NE2 ? B GLN 12 NE2 23 1 Y 1 L GLU 1 C CG ? C GLU 1 CG 24 1 Y 1 L GLU 1 C CD ? C GLU 1 CD 25 1 Y 1 L GLU 1 C OE1 ? C GLU 1 OE1 26 1 Y 1 L GLU 1 C OE2 ? C GLU 1 OE2 # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 1 Y 1 H TRP 148 ? A TRP 148 2 1 Y 1 H THR 149 ? A THR 149 3 1 Y 1 H ALA 149 A A ALA 150 4 1 Y 1 H ASN 149 B A ASN 151 5 1 Y 1 H VAL 149 C A VAL 152 6 1 Y 1 H GLY 149 D A GLY 153 7 1 Y 1 H LYS 149 E A LYS 154 8 1 Y 1 I GLY 554 ? B GLY 1 9 1 Y 1 L ASP 15 ? C ASP 29 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 4 'SODIUM ION' NA 5 ;(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide ; 3ZD 6 'PHOSPHATE ION' PO4 7 N-ACETYL-D-GLUCOSAMINE NAG 8 water HOH #