data_BDBP23 # _entry.id BDBP23 # _audit.revision_id 1 _audit.creation_date 2001-10-03 _audit.update_record ; This preliminary mmCIF data file was originally created by the Nucleic Acid Database Project and is being released as part of the RCSB PDB data uniformity project. This data file is provided for test purposes. This file is not the author approved archival version of this entry which can be obtained in PDB format from ftp://ftp.rcsb.org or one of the PDB ftp mirror sites. ; # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _database.entry_id BDBP23 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB BDBP23 RCSB BDBP23 # loop_ _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.replaces _database_PDB_rev.mod_type 1 1990-07-11 1990-07-11 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Han, F.' 'Watt, W.' 'Duchamp, D.J.' 'Callahan, L.' 'Kezdy, F.J.' 'Agarwal, K.' # _citation.id primary _citation.title ;Molecular Structure of Deoxycytidyl-3'-Methylphosphonate (RP) 5'-Deoxyguanidine, d[Cp(CH3)G]. A Neutral Dinucleotide with Watson-Crick Base Pairing and a Right Handed Helical Twist ; _citation.journal_abbrev 'Nucleic Acids Res.' _citation.journal_volume 18 _citation.page_first 2759 _citation.page_last 2767 _citation.year 1990 _citation.journal_id_ASTM NARHAD _citation.country UK _citation.journal_id_ISSN 0305-1048 _citation.journal_id_CSD 0389 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Han, F.' primary 'Watt, W.' primary 'Duchamp, D.J.' primary 'Callahan, L.' primary 'Kezdy, F.J.' primary 'Agarwal, K.' # _cell.entry_id BDBP23 _cell.length_a 19.260 _cell.length_b 19.260 _cell.length_c 30.335 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 16 _cell.pdbx_unique_axis ? # _symmetry.entry_id BDBP23 _symmetry.space_group_name_H-M 'P 41 21 2' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer syn ;DNA (5'-D(*CP(CH3)*G)-3') ; 605.434 2 ? 2 non-polymer syn 'METHYL GROUP' 15.035 2 ? 3 water nat water 18.015 12 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 C 1 2 +G # 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 C 'RNA linking' y 'CYTIDINE-5'-MONOPHOSPHATE' ? 'C9 H14 N3 O8 P1' 323.199 +G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 CH3 non-polymer . 'METHYL GROUP' ? 'C1 H3' 15.035 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id BDBP23 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol ? _exptl_crystal.density_Matthews ? _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 WATER 1 2 3 1 2 1 TRIETHYLAMMONIUM_ACETATE 4 5 6 # _diffrn.id 1 _diffrn.ambient_temp 123.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'NICOLET P1' _diffrn_detector.pdbx_collection_date ? _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_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.5400 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # loop_ _reflns.entry_id _reflns.observed_criterion_sigma_I _reflns.observed_criterion_sigma_F _reflns.d_resolution_low _reflns.d_resolution_high _reflns.number_obs _reflns.number_all _reflns.percent_possible_obs _reflns.pdbx_Rmerge_I_obs _reflns.pdbx_Rsym_value _reflns.pdbx_netI_over_av_sigmaI _reflns.B_iso_Wilson_estimate _reflns.pdbx_redundancy _reflns.R_free_details BDBP23 ? ? ? 0.800 5570 10857 ? ? ? ? ? ? ? BDBP23 ? 3.000 ? ? 4087 ? ? ? ? ? ? ? ? # _computing.entry_id BDBP23 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'LEAST SQUARES' # loop_ _refine.entry_id _refine.ls_number_reflns_obs _refine.ls_number_reflns_all _refine.pdbx_ls_sigma_I _refine.pdbx_ls_sigma_F _refine.pdbx_data_cutoff_high_absF _refine.pdbx_data_cutoff_low_absF _refine.pdbx_data_cutoff_high_rms_absF _refine.ls_d_res_low _refine.ls_d_res_high _refine.ls_percent_reflns_obs _refine.ls_R_factor_obs _refine.ls_R_factor_all _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free _refine.ls_R_factor_R_free_error _refine.ls_R_factor_R_free_error_details _refine.ls_percent_reflns_R_free _refine.ls_number_reflns_R_free _refine.ls_number_parameters _refine.ls_number_restraints _refine.occupancy_min _refine.occupancy_max _refine.B_iso_mean _refine.aniso_B[1][1] _refine.aniso_B[2][2] _refine.aniso_B[3][3] _refine.aniso_B[1][2] _refine.aniso_B[1][3] _refine.aniso_B[2][3] _refine.solvent_model_details _refine.solvent_model_param_ksol _refine.solvent_model_param_bsol _refine.pdbx_ls_cross_valid_method _refine.details _refine.pdbx_starting_model _refine.pdbx_method_to_determine_struct _refine.pdbx_isotropic_thermal_model _refine.pdbx_stereochemistry_target_values _refine.pdbx_stereochem_target_val_spec_case _refine.pdbx_R_Free_selection_details _refine.pdbx_overall_ESU_R_Free _refine.ls_redundancy_reflns_obs _refine.correlation_coeff_Fo_to_Fc _refine.correlation_coeff_Fo_to_Fc_free _refine.overall_SU_R_Cruickshank_DPI _refine.overall_SU_R_free _refine.overall_SU_ML _refine.overall_SU_B BDBP23 4087 ? ? 3.000 ? ? ? ? 0.800 ? 0.1090000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? BDBP23 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? BDBP23 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? BDBP23 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? BDBP23 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? BDBP23 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 74 _refine_hist.pdbx_number_atoms_ligand 2 _refine_hist.number_atoms_solvent 12 _refine_hist.number_atoms_total 88 _refine_hist.d_res_high 0.800 _refine_hist.d_res_low . # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number o_bond_d ? ? ? ? o_bond_d_na ? ? ? ? o_bond_d_prot ? ? ? ? o_angle_d ? ? ? ? o_angle_d_na ? ? ? ? o_angle_d_prot ? ? ? ? o_angle_deg ? ? ? ? o_angle_deg_na ? ? ? ? o_angle_deg_prot ? ? ? ? o_dihedral_angle_d ? ? ? ? o_dihedral_angle_d_na ? ? ? ? o_dihedral_angle_d_prot ? ? ? ? o_improper_angle_d ? ? ? ? o_improper_angle_d_na ? ? ? ? o_improper_angle_d_prot ? ? ? ? o_mcbond_it ? ? ? ? o_mcangle_it ? ? ? ? o_scbond_it ? ? ? ? o_scangle_it ? ? ? ? # _struct.entry_id BDBP23 _struct.title ;MOLECULAR STRUCTURE OF DEOXYCYTIDYL-3'-METHYLPHOSPHONATE (RP) 5'-DEOXYGUANIDINE, D[CP(CH3)G]. A NEUTRAL DINUCLEOTIDE WITH WATSON-CRICK BASE PAIRING AND A RIGHT HANDED HELICAL TWIST ; _struct.pdbx_model_details ? # _struct_keywords.entry_id BDBP23 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'B-DNA, DOUBLE HELIX, MODIFIED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 1 ? C N 2 ? D N 2 ? E N 3 ? # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id ? _struct_biol.details ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z # loop_ _struct_conn.id _struct_conn.conn_type_id _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 covale1 covale ? C CH3 . C ? ? ? 1_555 A +G 2 P ? ? A CH3 2 A +G 2 1_555 ? ? ? ? ? ? ? covale2 covale ? D CH3 . C ? ? ? 1_555 B +G 2 P ? ? B CH3 4 B +G 4 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A C 1 O2 ? ? ? 1_555 B +G 2 N2 ? ? A C 1 B +G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A C 1 N3 ? ? ? 1_555 B +G 2 N1 ? ? A C 1 B +G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A C 1 N4 ? ? ? 1_555 B +G 2 O6 ? ? A C 1 B +G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A +G 2 N2 ? ? ? 1_555 B C 1 O2 ? ? A +G 2 B C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A +G 2 N1 ? ? ? 1_555 B C 1 N3 ? ? A +G 2 B C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A +G 2 O6 ? ? ? 1_555 B C 1 N4 ? ? A +G 2 B C 3 1_555 ? ? ? ? ? ? WATSON-CRICK covale_phosphate1 covale_phosphate ? C CH3 . C ? ? ? 1_555 A +G 2 P ? ? A CH3 2 A +G 2 1_555 ? ? ? ? ? ? ? covale_phosphate2 covale_phosphate ? D CH3 . C ? ? ? 1_555 B +G 2 P ? ? B CH3 4 B +G 4 1_555 ? ? ? ? ? ? ? modres1 modres ? A +G 2 ? ? ? G 1_555 ? ? ? ? ? ? A +G 2 ? ? ? 1_555 ? ? ? ? ? ? 'GUANINE MODIFIED WITH CH3' modres2 modres ? B +G 2 ? ? ? G 1_555 ? ? ? ? ? ? B +G 4 ? ? ? 1_555 ? ? ? ? ? ? 'GUANINE MODIFIED WITH CH3' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? covale_phosphate ? ? modres ? ? # _database_PDB_matrix.entry_id BDBP23 _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 BDBP23 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.051921 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.051921 _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] 0.032965 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _atom_sites_alt.id . _atom_sites_alt.details ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'O5* AND C5* OF EACH DINUCLEOTIDE AND SOME WATERS ARE PARTIALLY DISORDERED' # loop_ _atom_type.symbol O C N P # 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.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _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 O O5* . C A 1 1 ? 10.071 1.188 22.139 1.00 17.40 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 9.214 1.288 23.176 1.00 9.80 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 8.307 2.469 22.970 1.00 4.30 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 9.085 3.669 23.070 1.00 3.90 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 7.621 2.535 21.583 1.00 4.60 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 6.157 2.700 21.793 1.00 4.00 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 8.083 3.812 20.965 1.00 6.30 ? ? ? ? ? 1 C A C2* 1 ATOM 8 C C1* . C A 1 1 ? 8.586 4.632 22.142 1.00 3.00 ? ? ? ? ? 1 C A C1* 1 ATOM 9 N N1 . C A 1 1 ? 9.634 5.593 21.847 1.00 2.90 ? ? ? ? ? 1 C A N1 1 ATOM 10 C C2 . C A 1 1 ? 9.218 6.862 21.501 1.00 3.60 ? ? ? ? ? 1 C A C2 1 ATOM 11 O O2 . C A 1 1 ? 8.020 7.147 21.492 1.00 4.30 ? ? ? ? ? 1 C A O2 1 ATOM 12 N N3 . C A 1 1 ? 10.181 7.781 21.204 1.00 3.60 ? ? ? ? ? 1 C A N3 1 ATOM 13 C C4 . C A 1 1 ? 11.481 7.402 21.131 1.00 4.10 ? ? ? ? ? 1 C A C4 1 ATOM 14 N N4 . C A 1 1 ? 12.400 8.345 20.840 1.00 3.60 ? ? ? ? ? 1 C A N4 1 ATOM 15 C C5 . C A 1 1 ? 11.883 6.094 21.359 1.00 3.40 ? ? ? ? ? 1 C A C5 1 ATOM 16 C C6 . C A 1 1 ? 10.917 5.221 21.711 1.00 4.00 ? ? ? ? ? 1 C A C6 1 ATOM 17 P P . +G A 1 2 ? 5.269 1.381 21.750 1.00 3.30 ? ? ? ? ? 2 +G A P 1 ATOM 18 O O2P . +G A 1 2 ? 5.872 0.223 22.454 1.00 3.30 ? ? ? ? ? 2 +G A O2P 1 ATOM 19 O O5* . +G A 1 2 ? 5.092 0.973 20.236 1.00 3.50 ? ? ? ? ? 2 +G A O5* 1 ATOM 20 C C5* . +G A 1 2 ? 4.389 1.845 19.257 1.00 3.70 ? ? ? ? ? 2 +G A C5* 1 ATOM 21 C C4* . +G A 1 2 ? 5.237 1.988 18.022 1.00 3.30 ? ? ? ? ? 2 +G A C4* 1 ATOM 22 O O4* . +G A 1 2 ? 6.360 2.868 18.380 1.00 3.40 ? ? ? ? ? 2 +G A O4* 1 ATOM 23 C C3* . +G A 1 2 ? 5.878 0.734 17.427 1.00 3.70 ? ? ? ? ? 2 +G A C3* 1 ATOM 24 O O3* . +G A 1 2 ? 5.325 0.526 16.123 1.00 3.40 ? ? ? ? ? 2 +G A O3* 1 ATOM 25 C C2* . +G A 1 2 ? 7.378 1.036 17.367 1.00 4.50 ? ? ? ? ? 2 +G A C2* 1 ATOM 26 C C1* . +G A 1 2 ? 7.365 2.583 17.418 1.00 3.90 ? ? ? ? ? 2 +G A C1* 1 ATOM 27 N N9 . +G A 1 2 ? 8.594 3.211 17.782 1.00 2.70 ? ? ? ? ? 2 +G A N9 1 ATOM 28 C C8 . +G A 1 2 ? 9.771 2.641 18.198 1.00 5.00 ? ? ? ? ? 2 +G A C8 1 ATOM 29 N N7 . +G A 1 2 ? 10.730 3.486 18.419 1.00 3.60 ? ? ? ? ? 2 +G A N7 1 ATOM 30 C C5 . +G A 1 2 ? 10.146 4.711 18.104 1.00 3.50 ? ? ? ? ? 2 +G A C5 1 ATOM 31 C C6 . +G A 1 2 ? 10.693 5.998 18.052 1.00 3.70 ? ? ? ? ? 2 +G A C6 1 ATOM 32 O O6 . +G A 1 2 ? 11.882 6.389 18.234 1.00 3.60 ? ? ? ? ? 2 +G A O6 1 ATOM 33 N N1 . +G A 1 2 ? 9.753 6.961 17.673 1.00 3.40 ? ? ? ? ? 2 +G A N1 1 ATOM 34 C C2 . +G A 1 2 ? 8.411 6.685 17.321 1.00 4.00 ? ? ? ? ? 2 +G A C2 1 ATOM 35 N N2 . +G A 1 2 ? 7.673 7.739 16.966 1.00 3.90 ? ? ? ? ? 2 +G A N2 1 ATOM 36 N N3 . +G A 1 2 ? 7.929 5.470 17.355 1.00 3.10 ? ? ? ? ? 2 +G A N3 1 ATOM 37 C C4 . +G A 1 2 ? 8.821 4.520 17.706 1.00 3.80 ? ? ? ? ? 2 +G A C4 1 ATOM 38 O O5* . C B 1 1 ? 11.296 16.381 16.435 1.00 14.00 ? ? ? ? ? 3 C B O5* 1 ATOM 39 C C5* . C B 1 1 ? 10.033 16.413 15.905 1.00 11.90 ? ? ? ? ? 3 C B C5* 1 ATOM 40 C C4* . C B 1 1 ? 9.247 15.267 15.908 1.00 5.30 ? ? ? ? ? 3 C B C4* 1 ATOM 41 O O4* . C B 1 1 ? 9.963 14.056 15.723 1.00 3.80 ? ? ? ? ? 3 C B O4* 1 ATOM 42 C C3* . C B 1 1 ? 8.184 14.934 16.997 1.00 3.90 ? ? ? ? ? 3 C B C3* 1 ATOM 43 O O3* . C B 1 1 ? 6.841 14.876 16.347 1.00 3.50 ? ? ? ? ? 3 C B O3* 1 ATOM 44 C C2* . C B 1 1 ? 8.511 13.561 17.482 1.00 3.30 ? ? ? ? ? 3 C B C2* 1 ATOM 45 C C1* . C B 1 1 ? 9.289 12.931 16.305 1.00 3.60 ? ? ? ? ? 3 C B C1* 1 ATOM 46 N N1 . C B 1 1 ? 10.287 11.966 16.687 1.00 2.90 ? ? ? ? ? 3 C B N1 1 ATOM 47 C C2 . C B 1 1 ? 9.853 10.651 16.945 1.00 4.20 ? ? ? ? ? 3 C B C2 1 ATOM 48 O O2 . C B 1 1 ? 8.627 10.443 16.869 1.00 4.70 ? ? ? ? ? 3 C B O2 1 ATOM 49 N N3 . C B 1 1 ? 10.705 9.682 17.267 1.00 3.30 ? ? ? ? ? 3 C B N3 1 ATOM 50 C C4 . C B 1 1 ? 12.020 9.986 17.376 1.00 5.00 ? ? ? ? ? 3 C B C4 1 ATOM 51 N N4 . C B 1 1 ? 12.918 9.012 17.676 1.00 3.70 ? ? ? ? ? 3 C B N4 1 ATOM 52 C C5 . C B 1 1 ? 12.504 11.358 17.154 1.00 4.10 ? ? ? ? ? 3 C B C5 1 ATOM 53 C C6 . C B 1 1 ? 11.596 12.274 16.812 1.00 3.90 ? ? ? ? ? 3 C B C6 1 ATOM 54 P P . +G B 1 2 ? 5.957 16.171 16.217 1.00 3.30 ? ? ? ? ? 4 +G B P 1 ATOM 55 O O2P . +G B 1 2 ? 6.683 17.357 15.710 1.00 4.00 ? ? ? ? ? 4 +G B O2P 1 ATOM 56 O O5* . +G B 1 2 ? 5.458 16.544 17.670 1.00 3.20 ? ? ? ? ? 4 +G B O5* 1 ATOM 57 C C5* . +G B 1 2 ? 4.540 15.691 18.444 1.00 4.00 ? ? ? ? ? 4 +G B C5* 1 ATOM 58 C C4* . +G B 1 2 ? 5.075 15.512 19.830 1.00 4.00 ? ? ? ? ? 4 +G B C4* 1 ATOM 59 O O4* . +G B 1 2 ? 6.250 14.642 19.724 1.00 3.70 ? ? ? ? ? 4 +G B O4* 1 ATOM 60 C C3* . +G B 1 2 ? 5.570 16.808 20.531 1.00 3.80 ? ? ? ? ? 4 +G B C3* 1 ATOM 61 O O3* . +G B 1 2 ? 4.827 16.980 21.741 1.00 3.80 ? ? ? ? ? 4 +G B O3* 1 ATOM 62 C C2* . +G B 1 2 ? 7.065 16.544 20.828 1.00 4.00 ? ? ? ? ? 4 +G B C2* 1 ATOM 63 C C1* . +G B 1 2 ? 7.090 15.005 20.880 1.00 4.00 ? ? ? ? ? 4 +G B C1* 1 ATOM 64 N N9 . +G B 1 2 ? 8.336 14.372 20.728 1.00 3.50 ? ? ? ? ? 4 +G B N9 1 ATOM 65 C C8 . +G B 1 2 ? 9.553 14.919 20.537 1.00 4.20 ? ? ? ? ? 4 +G B C8 1 ATOM 66 N N7 . +G B 1 2 ? 10.574 14.048 20.446 1.00 4.10 ? ? ? ? ? 4 +G B N7 1 ATOM 67 C C5 . +G B 1 2 ? 9.900 12.843 20.661 1.00 3.60 ? ? ? ? ? 4 +G B C5 1 ATOM 68 C C6 . +G B 1 2 ? 10.422 11.562 20.691 1.00 4.10 ? ? ? ? ? 4 +G B C6 1 ATOM 69 O O6 . +G B 1 2 ? 11.596 11.119 20.516 1.00 4.10 ? ? ? ? ? 4 +G B O6 1 ATOM 70 N N1 . +G B 1 2 ? 9.395 10.572 20.919 1.00 3.80 ? ? ? ? ? 4 +G B N1 1 ATOM 71 C C2 . +G B 1 2 ? 8.087 10.905 21.113 1.00 3.70 ? ? ? ? ? 4 +G B C2 1 ATOM 72 N N2 . +G B 1 2 ? 7.234 9.826 21.347 1.00 3.80 ? ? ? ? ? 4 +G B N2 1 ATOM 73 N N3 . +G B 1 2 ? 7.592 12.120 21.056 1.00 3.60 ? ? ? ? ? 4 +G B N3 1 ATOM 74 C C4 . +G B 1 2 ? 8.561 13.054 20.834 1.00 3.30 ? ? ? ? ? 4 +G B C4 1 HETATM 75 C C . CH3 C 2 . ? 3.752 1.992 22.396 1.00 3.50 ? ? ? ? ? 2 CH3 A C 1 HETATM 76 C C . CH3 D 2 . ? 4.597 15.595 15.231 1.00 3.60 ? ? ? ? ? 4 CH3 B C 1 HETATM 77 O O . HOH E 3 . ? 14.139 12.080 20.294 1.00 9.30 ? ? ? ? ? 5 HOH ? O 1 HETATM 78 O O . HOH E 3 . ? 15.302 7.775 20.409 0.70 9.10 ? ? ? ? ? 6 HOH ? O 1 HETATM 79 O O . HOH E 3 . ? 13.166 14.951 14.682 1.00 7.80 ? ? ? ? ? 7 HOH ? O 1 HETATM 80 O O . HOH E 3 . ? 13.911 4.698 18.969 0.60 5.80 ? ? ? ? ? 8 HOH ? O 1 HETATM 81 O O . HOH E 3 . ? 13.160 2.475 19.718 0.50 5.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 82 O O . HOH E 3 . ? 15.724 9.541 18.231 0.80 8.60 ? ? ? ? ? 10 HOH ? O 1 HETATM 83 O O . HOH E 3 . ? 7.560 16.945 13.038 0.45 5.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 84 O O . HOH E 3 . ? 9.790 -0.718 19.163 0.60 7.60 ? ? ? ? ? 12 HOH ? O 1 HETATM 85 O O . HOH E 3 . ? 10.741 -1.263 21.274 0.55 6.70 ? ? ? ? ? 13 HOH ? O 1 HETATM 86 O O . HOH E 3 . ? 12.188 2.517 20.561 0.50 5.30 ? ? ? ? ? 14 HOH ? O 1 HETATM 87 O O . HOH E 3 . ? 14.774 5.662 18.331 0.40 7.20 ? ? ? ? ? 15 HOH ? O 1 HETATM 88 O O . HOH E 3 . ? 12.542 15.258 18.705 0.40 9.80 ? ? ? ? ? 16 HOH ? O 1 # _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.U[1][1] ? _atom_site_anisotrop.U[1][2] ? _atom_site_anisotrop.U[1][3] ? _atom_site_anisotrop.U[2][2] ? _atom_site_anisotrop.U[2][3] ? _atom_site_anisotrop.U[3][3] ? _atom_site_anisotrop.U[1][1]_esd ? _atom_site_anisotrop.U[1][2]_esd ? _atom_site_anisotrop.U[1][3]_esd ? _atom_site_anisotrop.U[2][2]_esd ? _atom_site_anisotrop.U[2][3]_esd ? _atom_site_anisotrop.U[3][3]_esd ? _atom_site_anisotrop.pdbx_auth_seq_id ? _atom_site_anisotrop.pdbx_auth_comp_id ? _atom_site_anisotrop.pdbx_auth_asym_id ? # 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 A 1 1 C 1 1 1 C C A A 1 2 +G 2 2 2 +G +G A B 1 1 C 1 3 3 C C B B 1 2 +G 2 4 4 +G +G B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment O5* TR isotropic C5* TR isotropic 'ALL OTHER ATOMS' TR isotropic 'ALL WATERS' TR isotropic 1 TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment O5* fix C5* fix 'ALL OTHER ATOMS' fix 'ALL WATERS' fix 1 ref #