data_DRB007 # _entry.id DRB007 # _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 DRB007 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DRB007 RCSB DRB007 # 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 1988-08-18 1988-08-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Jain, S.C.' 'Sobell, H.M.' # _citation.id primary _citation.title ;Visualization of Drug-Nucleic Acid Interactions at Atomic Resolution. VIII. Structures of Two Ethidiumdinucleoside Monophosphate Crystalline Complexes Containing Ethidium: Cytidylyl(3'-5')Guanosine. ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 1 _citation.page_first 1179 _citation.page_last 1194 _citation.year 1984 _citation.journal_id_ASTM JBSDD6 _citation.country US _citation.journal_id_ISSN 0739-1102 _citation.journal_id_CSD 0646 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Jain, S.C.' primary 'Sobell, H.M.' # _cell.entry_id DRB007 _cell.length_a 13.790 _cell.length_b 31.940 _cell.length_c 15.660 _cell.angle_alpha 90.00 _cell.angle_beta 117.50 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRB007 _symmetry.space_group_name_H-M 'P 1 21 1' _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 man ;RNA (5'-R(*CP*G)-3') ; 605.434 2 ? 2 non-polymer syn ETHIDIUM 314.409 2 ? 3 water nat water 18.015 19 ? # _entity_poly.entity_id 1 _entity_poly.type polyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no # 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 ET non-polymer . ETHIDIUM ? 'C21 H20 N3 1+' 314.409 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRB007 _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 METHANOL 4 5 6 1 3 1 ETHANOL 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details 'ROOM TEMPERATURE' _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'PICKER FACS-1' _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 ? # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id DRB007 _reflns.observed_criterion_sigma_I 2.500 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.340 _reflns.number_obs 1001 _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 ? # _computing.entry_id DRB007 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCK DIAGONAL 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 DRB007 1001 ? 2.500 ? ? ? ? ? 1.340 ? 0.1870000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB007 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 80 _refine_hist.pdbx_number_atoms_ligand 48 _refine_hist.number_atoms_solvent 19 _refine_hist.number_atoms_total 147 _refine_hist.d_res_high 1.340 _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 DRB007 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION. VIII. STRUCTURES OF TWO ETHIDIUMDINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEXES CONTAINING ETHIDIUM: CYTIDYLYL(3'-5')GUANOSINE. ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRB007 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG' # 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 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 # _struct_conn_type.id hydrog _struct_conn_type.criteria ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; _struct_conn_type.reference ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DRB007 _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 DRB007 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.072516 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.037750 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.031309 _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] 0.071991 _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 ? # 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 ? 0.904 12.310 10.039 1.00 6.40 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 1.505 12.450 8.746 1.00 8.00 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 1.484 11.144 8.018 1.00 0.50 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 2.369 10.179 8.661 1.00 5.50 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 0.147 10.419 7.987 1.00 6.80 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? -0.803 10.780 7.061 1.00 0.50 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 0.520 8.940 7.780 1.00 8.00 ? ? ? ? ? 1 C A C2* 1 ATOM 8 O O2* . C A 1 1 ? 0.839 8.716 6.417 1.00 0.10 ? ? ? ? ? 1 C A O2* 1 ATOM 9 C C1* . C A 1 1 ? 1.678 8.787 8.639 1.00 9.00 ? ? ? ? ? 1 C A C1* 1 ATOM 10 N N1 . C A 1 1 ? 1.373 8.090 9.972 1.00 3.60 ? ? ? ? ? 1 C A N1 1 ATOM 11 C C2 . C A 1 1 ? 1.336 6.704 10.072 1.00 1.50 ? ? ? ? ? 1 C A C2 1 ATOM 12 O O2 . C A 1 1 ? 1.454 6.033 9.037 1.00 6.30 ? ? ? ? ? 1 C A O2 1 ATOM 13 N N3 . C A 1 1 ? 1.180 6.132 11.297 1.00 1.70 ? ? ? ? ? 1 C A N3 1 ATOM 14 C C4 . C A 1 1 ? 1.057 6.893 12.392 1.00 1.50 ? ? ? ? ? 1 C A C4 1 ATOM 15 N N4 . C A 1 1 ? 0.938 6.295 13.510 1.00 5.80 ? ? ? ? ? 1 C A N4 1 ATOM 16 C C5 . C A 1 1 ? 1.091 8.330 12.315 1.00 1.80 ? ? ? ? ? 1 C A C5 1 ATOM 17 C C6 . C A 1 1 ? 1.249 8.876 11.089 1.00 1.50 ? ? ? ? ? 1 C A C6 1 ATOM 18 P P . G A 1 2 ? -2.450 11.106 7.429 1.00 8.20 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? -3.034 11.764 6.235 1.00 6.90 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? -2.625 11.821 8.714 1.00 1.50 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? -3.021 9.614 7.555 1.00 2.50 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? -3.243 8.835 6.520 1.00 0.70 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? -4.533 8.042 6.442 1.00 1.60 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? -4.698 7.171 7.576 1.00 3.00 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? -5.741 8.969 6.459 1.00 9.30 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? -6.738 8.560 5.513 1.00 1.60 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? -6.272 8.876 7.893 1.00 3.90 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? -7.674 9.112 8.008 1.00 4.30 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? -5.852 7.404 8.230 1.00 9.30 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? -5.759 6.896 9.616 1.00 2.20 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? -5.625 7.634 10.774 1.00 1.50 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? -5.571 6.915 11.867 1.00 6.60 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? -5.671 5.602 11.406 1.00 2.60 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? -5.678 4.382 12.125 1.00 1.50 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? -5.580 4.197 13.339 1.00 2.50 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? -5.803 3.280 11.261 1.00 3.80 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? -5.907 3.363 9.879 1.00 2.50 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? -6.018 2.191 9.247 1.00 1.70 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? -5.908 4.504 9.209 1.00 6.50 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? -5.785 5.577 10.037 1.00 2.70 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . C B 1 1 ? -5.049 -4.954 14.587 1.00 4.60 ? ? ? ? ? 3 C B O5* 1 ATOM 42 C C5* . C B 1 1 ? -5.946 -5.570 13.654 1.00 4.80 ? ? ? ? ? 3 C B C5* 1 ATOM 43 C C4* . C B 1 1 ? -5.995 -4.788 12.381 1.00 6.30 ? ? ? ? ? 3 C B C4* 1 ATOM 44 O O4* . C B 1 1 ? -6.627 -3.491 12.596 1.00 0.90 ? ? ? ? ? 3 C B O4* 1 ATOM 45 C C3* . C B 1 1 ? -4.653 -4.417 11.775 1.00 3.00 ? ? ? ? ? 3 C B C3* 1 ATOM 46 O O3* . C B 1 1 ? -3.810 -5.324 11.182 1.00 7.50 ? ? ? ? ? 3 C B O3* 1 ATOM 47 C C2* . C B 1 1 ? -4.949 -3.172 10.924 1.00 0.50 ? ? ? ? ? 3 C B C2* 1 ATOM 48 O O2* . C B 1 1 ? -5.558 -3.558 9.707 1.00 6.70 ? ? ? ? ? 3 C B O2* 1 ATOM 49 C C1* . C B 1 1 ? -5.944 -2.603 11.751 1.00 6.60 ? ? ? ? ? 3 C B C1* 1 ATOM 50 N N1 . C B 1 1 ? -5.793 -1.520 12.506 1.00 5.30 ? ? ? ? ? 3 C B N1 1 ATOM 51 C C2 . C B 1 1 ? -5.807 -0.275 11.892 1.00 1.50 ? ? ? ? ? 3 C B C2 1 ATOM 52 O O2 . C B 1 1 ? -5.914 -0.227 10.660 1.00 4.30 ? ? ? ? ? 3 C B O2 1 ATOM 53 N N3 . C B 1 1 ? -5.709 0.843 12.660 1.00 1.40 ? ? ? ? ? 3 C B N3 1 ATOM 54 C C4 . C B 1 1 ? -5.596 0.747 13.989 1.00 1.50 ? ? ? ? ? 3 C B C4 1 ATOM 55 N N4 . C B 1 1 ? -5.510 1.859 14.698 1.00 2.80 ? ? ? ? ? 3 C B N4 1 ATOM 56 C C5 . C B 1 1 ? -5.577 -0.530 14.652 1.00 2.00 ? ? ? ? ? 3 C B C5 1 ATOM 57 C C6 . C B 1 1 ? -5.678 -1.629 13.867 1.00 2.90 ? ? ? ? ? 3 C B C6 1 ATOM 58 P P . G B 1 2 ? -2.128 -5.270 11.524 1.00 0.50 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? -1.713 -6.442 10.721 1.00 5.30 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? -1.761 -5.305 12.959 1.00 9.40 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? -1.567 -3.925 10.851 1.00 3.40 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? -1.303 -3.510 9.337 1.00 7.80 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 0.083 -2.942 9.080 1.00 1.10 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 0.295 -1.702 9.786 1.00 1.20 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 1.160 -3.887 9.585 1.00 5.10 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 2.249 -3.993 8.662 1.00 1.10 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 1.619 -3.274 10.911 1.00 4.10 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 2.974 -3.574 11.251 1.00 0.60 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 1.363 -1.754 10.685 1.00 3.20 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 1.245 -0.626 11.739 1.00 1.50 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 1.081 -0.709 13.107 1.00 1.50 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 1.010 0.454 13.707 1.00 3.40 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 1.130 1.373 12.667 1.00 3.20 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 1.132 2.792 12.700 1.00 1.20 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 1.011 3.542 13.668 1.00 4.90 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 1.286 3.331 11.413 1.00 3.60 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 1.417 2.584 10.250 1.00 1.80 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 1.553 3.299 9.129 1.00 6.40 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 1.423 1.262 10.222 1.00 5.40 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 1.274 0.728 11.465 1.00 1.50 ? ? ? ? ? 4 G B C4 1 HETATM 81 C C1 . ET C 2 . ? -2.193 2.185 13.177 1.00 3.80 ? ? ? ? ? 5 ET ? C1 1 HETATM 82 C C2 . ET C 2 . ? -2.163 0.866 13.472 1.00 9.00 ? ? ? ? ? 5 ET ? C2 1 HETATM 83 C C3 . ET C 2 . ? -2.196 -0.093 12.457 1.00 4.30 ? ? ? ? ? 5 ET ? C3 1 HETATM 84 C C4 . ET C 2 . ? -2.207 0.310 11.149 1.00 3.50 ? ? ? ? ? 5 ET ? C4 1 HETATM 85 N N5 . ET C 2 . ? -2.222 2.067 9.514 1.00 2.60 ? ? ? ? ? 5 ET ? N5 1 HETATM 86 C C6 . ET C 2 . ? -2.279 3.539 9.119 1.00 8.40 ? ? ? ? ? 5 ET ? C6 1 HETATM 87 C C7 . ET C 2 . ? -2.311 5.765 9.737 1.00 1.40 ? ? ? ? ? 5 ET ? C7 1 HETATM 88 C C8 . ET C 2 . ? -2.346 6.762 10.671 1.00 1.50 ? ? ? ? ? 5 ET ? C8 1 HETATM 89 C C9 . ET C 2 . ? -2.267 6.404 12.021 1.00 1.90 ? ? ? ? ? 5 ET ? C9 1 HETATM 90 C C10 . ET C 2 . ? -2.201 5.104 12.427 1.00 5.30 ? ? ? ? ? 5 ET ? C10 1 HETATM 91 C C11 . ET C 2 . ? -2.248 4.411 10.122 1.00 1.40 ? ? ? ? ? 5 ET ? C11 1 HETATM 92 C C12 . ET C 2 . ? -2.227 4.040 11.499 1.00 1.50 ? ? ? ? ? 5 ET ? C12 1 HETATM 93 C C13 . ET C 2 . ? -2.207 2.657 11.832 1.00 6.60 ? ? ? ? ? 5 ET ? C13 1 HETATM 94 C C14 . ET C 2 . ? -2.226 1.686 10.825 1.00 7.80 ? ? ? ? ? 5 ET ? C14 1 HETATM 95 C C15 . ET C 2 . ? -2.194 3.878 7.683 1.00 8.40 ? ? ? ? ? 5 ET ? C15 1 HETATM 96 C C16 . ET C 2 . ? -0.956 4.318 7.137 1.00 1.00 ? ? ? ? ? 5 ET ? C16 1 HETATM 97 C C17 . ET C 2 . ? -0.837 4.724 5.847 1.00 1.20 ? ? ? ? ? 5 ET ? C17 1 HETATM 98 C C18 . ET C 2 . ? -1.932 4.788 5.023 1.00 0.40 ? ? ? ? ? 5 ET ? C18 1 HETATM 99 C C19 . ET C 2 . ? -3.165 4.405 5.505 1.00 1.80 ? ? ? ? ? 5 ET ? C19 1 HETATM 100 C C20 . ET C 2 . ? -3.291 3.999 6.804 1.00 2.40 ? ? ? ? ? 5 ET ? C20 1 HETATM 101 C C21 . ET C 2 . ? -2.344 1.089 8.397 1.00 1.60 ? ? ? ? ? 5 ET ? C21 1 HETATM 102 C C22 . ET C 2 . ? -1.093 0.284 8.216 1.00 4.80 ? ? ? ? ? 5 ET ? C22 1 HETATM 103 N N23 . ET C 2 . ? -2.171 -1.412 12.796 1.00 5.20 ? ? ? ? ? 5 ET ? N23 1 HETATM 104 N N24 . ET C 2 . ? -2.420 8.106 10.303 1.00 5.00 ? ? ? ? ? 5 ET ? N24 1 HETATM 105 C C1 . ET D 2 . ? 4.577 1.843 10.832 1.00 4.20 ? ? ? ? ? 6 ET ? C1 1 HETATM 106 C C2 . ET D 2 . ? 4.551 0.533 11.178 1.00 5.70 ? ? ? ? ? 6 ET ? C2 1 HETATM 107 C C3 . ET D 2 . ? 4.613 0.153 12.517 1.00 3.60 ? ? ? ? ? 6 ET ? C3 1 HETATM 108 C C4 . ET D 2 . ? 4.647 1.108 13.495 1.00 4.50 ? ? ? ? ? 6 ET ? C4 1 HETATM 109 N N5 . ET D 2 . ? 4.690 3.440 14.152 1.00 7.00 ? ? ? ? ? 6 ET ? N5 1 HETATM 110 C C6 . ET D 2 . ? 4.761 4.791 13.925 1.00 4.70 ? ? ? ? ? 6 ET ? C6 1 HETATM 111 C C7 . ET D 2 . ? 4.732 6.602 12.242 1.00 3.00 ? ? ? ? ? 6 ET ? C7 1 HETATM 112 C C8 . ET D 2 . ? 4.742 7.062 10.953 1.00 6.90 ? ? ? ? ? 6 ET ? C8 1 HETATM 113 C C9 . ET D 2 . ? 4.639 6.120 9.921 1.00 1.50 ? ? ? ? ? 6 ET ? C9 1 HETATM 114 C C10 . ET D 2 . ? 4.575 4.781 10.158 1.00 2.30 ? ? ? ? ? 6 ET ? C10 1 HETATM 115 C C11 . ET D 2 . ? 4.675 5.222 12.522 1.00 2.50 ? ? ? ? ? 6 ET ? C11 1 HETATM 116 C C12 . ET D 2 . ? 4.628 4.261 11.471 1.00 1.40 ? ? ? ? ? 6 ET ? C12 1 HETATM 117 C C13 . ET D 2 . ? 4.614 2.878 11.810 1.00 1.30 ? ? ? ? ? 6 ET ? C13 1 HETATM 118 C C14 . ET D 2 . ? 4.661 2.482 13.150 1.00 3.60 ? ? ? ? ? 6 ET ? C14 1 HETATM 119 C C15 . ET D 2 . ? 4.785 5.768 14.999 1.00 2.70 ? ? ? ? ? 6 ET ? C15 1 HETATM 120 C C16 . ET D 2 . ? 3.717 6.311 15.506 1.00 2.30 ? ? ? ? ? 6 ET ? C16 1 HETATM 121 C C17 . ET D 2 . ? 3.733 7.295 16.442 1.00 4.70 ? ? ? ? ? 6 ET ? C17 1 HETATM 122 C C18 . ET D 2 . ? 4.912 7.755 16.965 1.00 1.70 ? ? ? ? ? 6 ET ? C18 1 HETATM 123 C C19 . ET D 2 . ? 6.097 7.187 16.556 1.00 4.10 ? ? ? ? ? 6 ET ? C19 1 HETATM 124 C C20 . ET D 2 . ? 6.087 6.200 15.613 1.00 8.80 ? ? ? ? ? 6 ET ? C20 1 HETATM 125 C C21 . ET D 2 . ? 4.623 3.006 15.580 1.00 3.60 ? ? ? ? ? 6 ET ? C21 1 HETATM 126 C C22 . ET D 2 . ? 17.136 2.530 16.089 1.00 2.10 ? ? ? ? ? 6 ET ? C22 1 HETATM 127 N N23 . ET D 2 . ? 4.591 -1.179 12.825 1.00 2.60 ? ? ? ? ? 6 ET ? N23 1 HETATM 128 N N24 . ET D 2 . ? 4.812 8.423 10.661 1.00 7.70 ? ? ? ? ? 6 ET ? N24 1 HETATM 129 O O . HOH E 3 . ? -4.874 11.364 10.033 1.00 2.70 ? ? ? ? ? 7 HOH ? O 1 HETATM 130 O O . HOH E 3 . ? 2.128 8.327 0.143 1.00 1.50 ? ? ? ? ? 8 HOH ? O 1 HETATM 131 O O . HOH E 3 . ? -0.133 14.788 5.887 1.00 6.20 ? ? ? ? ? 9 HOH ? O 1 HETATM 132 O O . HOH E 3 . ? 0.814 1.377 4.219 1.00 1.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 133 O O . HOH E 3 . ? 0.920 10.793 4.451 1.00 4.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 134 O O . HOH E 3 . ? 2.504 10.246 2.679 1.00 9.40 ? ? ? ? ? 12 HOH ? O 1 HETATM 135 O O . HOH E 3 . ? 3.162 5.439 2.071 1.00 3.70 ? ? ? ? ? 13 HOH ? O 1 HETATM 136 O O . HOH E 3 . ? -1.349 15.935 11.292 1.00 6.80 ? ? ? ? ? 14 HOH ? O 1 HETATM 137 O O . HOH E 3 . ? 1.869 6.554 5.337 1.00 2.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 138 O O . HOH E 3 . ? 2.275 13.769 4.878 1.00 3.90 ? ? ? ? ? 16 HOH ? O 1 HETATM 139 O O . HOH E 3 . ? 2.456 14.430 6.377 1.00 9.70 ? ? ? ? ? 17 HOH ? O 1 HETATM 140 O O . HOH E 3 . ? 2.721 2.504 6.783 1.00 8.70 ? ? ? ? ? 18 HOH ? O 1 HETATM 141 O O . HOH E 3 . ? 4.335 7.046 5.787 1.00 9.80 ? ? ? ? ? 19 HOH ? O 1 HETATM 142 O O . HOH E 3 . ? 7.082 2.881 2.560 1.00 1.20 ? ? ? ? ? 20 HOH ? O 1 HETATM 143 O O . HOH E 3 . ? -1.251 -8.659 11.657 1.00 0.50 ? ? ? ? ? 21 HOH ? O 1 HETATM 144 O O . HOH E 3 . ? 6.249 4.143 6.404 1.00 3.50 ? ? ? ? ? 22 HOH ? O 1 HETATM 145 O O . HOH E 3 . ? -1.197 -10.735 10.307 1.00 5.90 ? ? ? ? ? 23 HOH ? O 1 HETATM 146 O O . HOH E 3 . ? -0.929 -1.140 3.115 1.00 3.80 ? ? ? ? ? 24 HOH ? O 1 HETATM 147 O O . HOH E 3 . ? -0.742 -3.587 2.440 1.00 9.60 ? ? ? ? ? 25 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 'ALL ATOMS' TR isotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #