data_DDB008 # _entry.id DDB008 # _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 DDB008 _database.code_CSD CIGWOE # loop_ _database_2.database_id _database_2.database_code NDB DDB008 RCSB DDB008 # 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 'Sakore, T.D.' 'Bhandary, K.K.' 'Sobell, H.M.' # _citation.id primary _citation.title ;Visualization of Drug Nucleic Acid Interactions at Atomic Resolution: X. Structure of a N,N-Dimethylproflavine: Deoxycytidylyl(3'-5') Deoxyguanosine Crystalline Complex ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 1 _citation.page_first 1219 _citation.page_last 1227 _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 'Sakore, T.D.' primary 'Bhandary, K.K.' primary 'Sobell, H.M.' # _cell.entry_id DDB008 _cell.length_a 21.370 _cell.length_b 34.050 _cell.length_c 13.630 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? # _symmetry.entry_id DDB008 _symmetry.space_group_name_H-M 'P 21 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*G)-3') ; 605.434 2 ? 2 non-polymer syn DIMETHYLPROFLAVINE 238.311 2 ? 3 water nat water 18.015 16 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _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 MPF non-polymer . DIMETHYLPROFLAVINE ? 'C15 H16 N3 1+' 238.311 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DDB008 _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 ? # 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 # _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 'ENRAF-NONIUS CAD4' _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 DDB008 _reflns.observed_criterion_sigma_I 3.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.000 _reflns.number_obs 2033 _reflns.number_all 5679 _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 DDB008 _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 DDB008 2033 ? 3.000 ? ? ? ? ? 1.000 ? 0.1800000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB008 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 76 _refine_hist.pdbx_number_atoms_ligand 36 _refine_hist.number_atoms_solvent 16 _refine_hist.number_atoms_total 128 _refine_hist.d_res_high 1.000 _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 DDB008 _struct.title ;VISUALIZATION OF DRUG NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION: X. STRUCTURE OF A N,N-DIMETHYLPROFLAVINE: DEOXYCYTIDYLYL(3'-5') DEOXYGUANOSINE CRYSTALLINE COMPLEX ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB008 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'RIGHT HANDED DNA, 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 DDB008 _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 DDB008 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.046795 _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] 0.029369 _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] 0.073368 _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 ? 5.657 6.214 -0.312 1.00 5.90 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 7.026 5.904 -0.241 1.00 5.30 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 7.975 7.106 -0.050 1.00 6.10 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 7.638 8.175 -1.013 1.00 6.00 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 7.922 7.763 1.278 1.00 6.80 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 8.683 6.864 2.205 1.00 6.40 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 8.336 9.194 1.025 1.00 4.20 ? ? ? ? ? 1 C A C2* 1 ATOM 8 C C1* . C A 1 1 ? 7.898 9.486 -0.451 1.00 6.50 ? ? ? ? ? 1 C A C1* 1 ATOM 9 N N1 . C A 1 1 ? 6.747 10.358 -0.189 1.00 6.40 ? ? ? ? ? 1 C A N1 1 ATOM 10 C C2 . C A 1 1 ? 6.979 11.761 -0.023 1.00 3.80 ? ? ? ? ? 1 C A C2 1 ATOM 11 O O2 . C A 1 1 ? 8.198 12.169 0.106 1.00 5.10 ? ? ? ? ? 1 C A O2 1 ATOM 12 N N3 . C A 1 1 ? 5.922 12.643 -0.005 1.00 3.50 ? ? ? ? ? 1 C A N3 1 ATOM 13 C C4 . C A 1 1 ? 4.612 12.169 -0.131 1.00 4.40 ? ? ? ? ? 1 C A C4 1 ATOM 14 N N4 . C A 1 1 ? 3.438 12.987 -0.023 1.00 8.70 ? ? ? ? ? 1 C A N4 1 ATOM 15 C C5 . C A 1 1 ? 4.396 10.739 -0.215 1.00 5.40 ? ? ? ? ? 1 C A C5 1 ATOM 16 C C6 . C A 1 1 ? 5.451 9.857 -0.313 1.00 5.60 ? ? ? ? ? 1 C A C6 1 ATOM 17 P P . G A 1 2 ? 8.379 6.790 3.754 1.00 6.40 ? ? ? ? ? 2 G A P 1 ATOM 18 O O1P . G A 1 2 ? 9.219 5.690 4.300 1.00 9.10 ? ? ? ? ? 2 G A O1P 1 ATOM 19 O O2P . G A 1 2 ? 6.939 6.756 4.041 1.00 6.00 ? ? ? ? ? 2 G A O2P 1 ATOM 20 O O5* . G A 1 2 ? 8.884 8.281 4.227 1.00 9.80 ? ? ? ? ? 2 G A O5* 1 ATOM 21 C C5* . G A 1 2 ? 10.311 8.519 4.191 1.00 2.60 ? ? ? ? ? 2 G A C5* 1 ATOM 22 C C4* . G A 1 2 ? 10.623 9.272 5.430 1.00 0.20 ? ? ? ? ? 2 G A C4* 1 ATOM 23 O O4* . G A 1 2 ? 10.029 10.562 5.656 1.00 7.90 ? ? ? ? ? 2 G A O4* 1 ATOM 24 C C3* . G A 1 2 ? 10.655 8.628 6.780 1.00 2.00 ? ? ? ? ? 2 G A C3* 1 ATOM 25 O O3* . G A 1 2 ? 11.783 8.744 7.719 1.00 0.60 ? ? ? ? ? 2 G A O3* 1 ATOM 26 C C2* . G A 1 2 ? 9.298 9.081 7.212 1.00 6.80 ? ? ? ? ? 2 G A C2* 1 ATOM 27 C C1* . G A 1 2 ? 9.193 10.487 6.804 1.00 3.70 ? ? ? ? ? 2 G A C1* 1 ATOM 28 N N9 . G A 1 2 ? 7.922 11.189 6.808 1.00 7.40 ? ? ? ? ? 2 G A N9 1 ATOM 29 C C8 . G A 1 2 ? 6.772 10.487 6.717 1.00 1.80 ? ? ? ? ? 2 G A C8 1 ATOM 30 N N7 . G A 1 2 ? 5.731 11.373 6.879 1.00 8.10 ? ? ? ? ? 2 G A N7 1 ATOM 31 C C5 . G A 1 2 ? 6.182 12.650 6.825 1.00 8.70 ? ? ? ? ? 2 G A C5 1 ATOM 32 C C6 . G A 1 2 ? 5.601 13.892 6.977 1.00 7.70 ? ? ? ? ? 2 G A C6 1 ATOM 33 O O6 . G A 1 2 ? 4.332 14.219 6.875 1.00 0.70 ? ? ? ? ? 2 G A O6 1 ATOM 34 N N1 . G A 1 2 ? 6.411 15.040 6.934 1.00 5.70 ? ? ? ? ? 2 G A N1 1 ATOM 35 C C2 . G A 1 2 ? 7.781 14.928 6.980 1.00 3.30 ? ? ? ? ? 2 G A C2 1 ATOM 36 N N2 . G A 1 2 ? 8.740 15.758 7.094 1.00 8.10 ? ? ? ? ? 2 G A N2 1 ATOM 37 N N3 . G A 1 2 ? 8.349 13.644 6.928 1.00 2.70 ? ? ? ? ? 2 G A N3 1 ATOM 38 C C4 . G A 1 2 ? 7.541 12.517 6.895 1.00 6.90 ? ? ? ? ? 2 G A C4 1 ATOM 39 O O5* . C B 1 1 ? 4.471 23.845 7.014 1.00 9.90 ? ? ? ? ? 3 C B O5* 1 ATOM 40 C C5* . C B 1 1 ? 5.905 24.165 7.208 1.00 9.00 ? ? ? ? ? 3 C B C5* 1 ATOM 41 C C4* . C B 1 1 ? 6.958 23.164 6.972 1.00 2.10 ? ? ? ? ? 3 C B C4* 1 ATOM 42 O O4* . C B 1 1 ? 6.838 21.983 7.815 1.00 3.30 ? ? ? ? ? 3 C B O4* 1 ATOM 43 C C3* . C B 1 1 ? 7.063 22.582 5.549 1.00 6.30 ? ? ? ? ? 3 C B C3* 1 ATOM 44 O O3* . C B 1 1 ? 7.747 23.559 4.682 1.00 6.80 ? ? ? ? ? 3 C B O3* 1 ATOM 45 C C2* . C B 1 1 ? 7.907 21.291 5.716 1.00 8.90 ? ? ? ? ? 3 C B C2* 1 ATOM 46 C C1* . C B 1 1 ? 7.377 20.845 7.064 1.00 6.20 ? ? ? ? ? 3 C B C1* 1 ATOM 47 N N1 . C B 1 1 ? 6.221 19.953 7.138 1.00 9.30 ? ? ? ? ? 3 C B N1 1 ATOM 48 C C2 . C B 1 1 ? 6.588 18.605 6.943 1.00 7.00 ? ? ? ? ? 3 C B C2 1 ATOM 49 O O2 . C B 1 1 ? 7.806 18.384 6.957 1.00 7.30 ? ? ? ? ? 3 C B O2 1 ATOM 50 N N3 . C B 1 1 ? 5.588 17.617 6.863 1.00 1.20 ? ? ? ? ? 3 C B N3 1 ATOM 51 C C4 . C B 1 1 ? 4.238 17.968 6.876 1.00 3.50 ? ? ? ? ? 3 C B C4 1 ATOM 52 N N4 . C B 1 1 ? 3.210 17.025 6.793 1.00 6.20 ? ? ? ? ? 3 C B N4 1 ATOM 53 C C5 . C B 1 1 ? 3.896 19.276 7.107 1.00 8.10 ? ? ? ? ? 3 C B C5 1 ATOM 54 C C6 . C B 1 1 ? 4.855 20.277 7.164 1.00 2.10 ? ? ? ? ? 3 C B C6 1 ATOM 55 P P . G B 1 2 ? 7.452 23.494 3.086 1.00 7.70 ? ? ? ? ? 4 G B P 1 ATOM 56 O O1P . G B 1 2 ? 8.212 24.540 2.380 1.00 9.00 ? ? ? ? ? 4 G B O1P 1 ATOM 57 O O2P . G B 1 2 ? 6.005 23.406 2.805 1.00 7.60 ? ? ? ? ? 4 G B O2P 1 ATOM 58 O O5* . G B 1 2 ? 8.078 22.068 2.592 1.00 1.40 ? ? ? ? ? 4 G B O5* 1 ATOM 59 C C5* . G B 1 2 ? 9.544 21.843 2.586 1.00 9.10 ? ? ? ? ? 4 G B C5* 1 ATOM 60 C C4* . G B 1 2 ? 10.063 21.162 1.273 1.00 5.00 ? ? ? ? ? 4 G B C4* 1 ATOM 61 O O4* . G B 1 2 ? 9.153 20.008 1.227 1.00 9.50 ? ? ? ? ? 4 G B O4* 1 ATOM 62 C C3* . G B 1 2 ? 9.619 22.088 0.109 1.00 5.60 ? ? ? ? ? 4 G B C3* 1 ATOM 63 O O3* . G B 1 2 ? 10.516 21.758 -0.991 1.00 9.40 ? ? ? ? ? 4 G B O3* 1 ATOM 64 C C2* . G B 1 2 ? 8.292 21.537 -0.338 1.00 4.10 ? ? ? ? ? 4 G B C2* 1 ATOM 65 C C1* . G B 1 2 ? 8.499 19.998 -0.116 1.00 5.10 ? ? ? ? ? 4 G B C1* 1 ATOM 66 N N9 . G B 1 2 ? 7.232 19.357 0.080 1.00 5.10 ? ? ? ? ? 4 G B N9 1 ATOM 67 C C8 . G B 1 2 ? 5.945 19.827 0.194 1.00 3.90 ? ? ? ? ? 4 G B C8 1 ATOM 68 N N7 . G B 1 2 ? 5.024 18.816 0.109 1.00 4.00 ? ? ? ? ? 4 G B N7 1 ATOM 69 C C5 . G B 1 2 ? 5.785 17.658 0.169 1.00 5.60 ? ? ? ? ? 4 G B C5 1 ATOM 70 C C6 . G B 1 2 ? 5.456 16.303 0.128 1.00 4.30 ? ? ? ? ? 4 G B C6 1 ATOM 71 O O6 . G B 1 2 ? 4.210 15.867 0.159 1.00 6.40 ? ? ? ? ? 4 G B O6 1 ATOM 72 N N1 . G B 1 2 ? 6.417 15.319 0.168 1.00 5.70 ? ? ? ? ? 4 G B N1 1 ATOM 73 C C2 . G B 1 2 ? 7.770 15.687 0.089 1.00 7.50 ? ? ? ? ? 4 G B C2 1 ATOM 74 N N2 . G B 1 2 ? 8.798 14.757 0.025 1.00 4.50 ? ? ? ? ? 4 G B N2 1 ATOM 75 N N3 . G B 1 2 ? 8.116 17.035 0.170 1.00 8.20 ? ? ? ? ? 4 G B N3 1 ATOM 76 C C4 . G B 1 2 ? 7.118 18.012 0.116 1.00 4.40 ? ? ? ? ? 4 G B C4 1 HETATM 77 C C1 . MPF C 2 . ? 6.522 17.808 3.482 1.00 7.60 ? ? ? ? ? 5 MPF ? C1 1 HETATM 78 C C2 . MPF C 2 . ? 5.528 18.775 3.439 1.00 6.80 ? ? ? ? ? 5 MPF ? C2 1 HETATM 79 C C3 . MPF C 2 . ? 4.193 18.370 3.470 1.00 7.60 ? ? ? ? ? 5 MPF ? C3 1 HETATM 80 C C4 . MPF C 2 . ? 3.902 17.015 3.499 1.00 8.40 ? ? ? ? ? 5 MPF ? C4 1 HETATM 81 C C5 . MPF C 2 . ? 5.283 12.374 3.459 1.00 8.90 ? ? ? ? ? 5 MPF ? C5 1 HETATM 82 C C6 . MPF C 2 . ? 6.293 11.424 3.424 1.00 1.80 ? ? ? ? ? 5 MPF ? C6 1 HETATM 83 C C7 . MPF C 2 . ? 7.621 11.829 3.458 1.00 6.00 ? ? ? ? ? 5 MPF ? C7 1 HETATM 84 C C8 . MPF C 2 . ? 7.886 13.167 3.542 1.00 6.30 ? ? ? ? ? 5 MPF ? C8 1 HETATM 85 C C9 . MPF C 2 . ? 7.225 15.438 3.515 1.00 6.50 ? ? ? ? ? 5 MPF ? C9 1 HETATM 86 N N10 . MPF C 2 . ? 4.541 14.716 3.477 1.00 1.80 ? ? ? ? ? 5 MPF ? N10 1 HETATM 87 C C11 . MPF C 2 . ? 5.546 13.736 3.473 1.00 7.80 ? ? ? ? ? 5 MPF ? C11 1 HETATM 88 C C12 . MPF C 2 . ? 6.862 14.127 3.467 1.00 8.90 ? ? ? ? ? 5 MPF ? C12 1 HETATM 89 C C13 . MPF C 2 . ? 6.236 16.470 3.517 1.00 8.90 ? ? ? ? ? 5 MPF ? C13 1 HETATM 90 C C14 . MPF C 2 . ? 4.883 16.065 3.488 1.00 5.60 ? ? ? ? ? 5 MPF ? C14 1 HETATM 91 N N15 . MPF C 2 . ? 3.141 19.238 3.548 1.00 5.50 ? ? ? ? ? 5 MPF ? N15 1 HETATM 92 C C1M . MPF C 2 . ? 3.323 20.614 3.581 1.00 2.50 ? ? ? ? ? 5 MPF ? C1M 1 HETATM 93 C C2M . MPF C 2 . ? 1.859 18.625 3.267 1.00 7.60 ? ? ? ? ? 5 MPF ? C2M 1 HETATM 94 N N16 . MPF C 2 . ? 5.969 10.035 3.406 1.00 4.90 ? ? ? ? ? 5 MPF ? N16 1 HETATM 95 C C1 . MPF D 2 . ? 7.294 17.577 10.390 1.00 7.40 ? ? ? ? ? 6 MPF ? C1 1 HETATM 96 C C2 . MPF D 2 . ? 6.424 18.693 10.352 1.00 6.70 ? ? ? ? ? 6 MPF ? C2 1 HETATM 97 C C3 . MPF D 2 . ? 5.054 18.503 10.321 1.00 7.80 ? ? ? ? ? 6 MPF ? C3 1 HETATM 98 C C4 . MPF D 2 . ? 4.541 17.185 10.265 1.00 6.90 ? ? ? ? ? 6 MPF ? C4 1 HETATM 99 C C5 . MPF D 2 . ? 5.103 12.421 10.213 1.00 6.60 ? ? ? ? ? 6 MPF ? C5 1 HETATM 100 C C6 . MPF D 2 . ? 5.919 11.305 10.187 1.00 8.90 ? ? ? ? ? 6 MPF ? C6 1 HETATM 101 C C7 . MPF D 2 . ? 7.268 11.403 10.210 1.00 5.50 ? ? ? ? ? 6 MPF ? C7 1 HETATM 102 C C8 . MPF D 2 . ? 7.877 12.684 10.228 1.00 5.90 ? ? ? ? ? 6 MPF ? C8 1 HETATM 103 C C9 . MPF D 2 . ? 7.608 15.122 10.329 1.00 5.10 ? ? ? ? ? 6 MPF ? C9 1 HETATM 104 N N10 . MPF D 2 . ? 4.860 14.825 10.240 1.00 7.40 ? ? ? ? ? 6 MPF ? N10 1 HETATM 105 C C11 . MPF D 2 . ? 5.665 13.678 10.278 1.00 7.20 ? ? ? ? ? 6 MPF ? C11 1 HETATM 106 C C12 . MPF D 2 . ? 7.054 13.824 10.326 1.00 6.50 ? ? ? ? ? 6 MPF ? C12 1 HETATM 107 C C13 . MPF D 2 . ? 6.789 16.279 10.319 1.00 5.50 ? ? ? ? ? 6 MPF ? C13 1 HETATM 108 C C14 . MPF D 2 . ? 5.430 16.099 10.304 1.00 6.20 ? ? ? ? ? 6 MPF ? C14 1 HETATM 109 N N15 . MPF D 2 . ? 4.221 19.626 10.296 1.00 2.80 ? ? ? ? ? 6 MPF ? N15 1 HETATM 110 C C1M . MPF D 2 . ? 4.806 20.890 10.357 1.00 8.50 ? ? ? ? ? 6 MPF ? C1M 1 HETATM 111 C C2M . MPF D 2 . ? 2.829 19.422 10.370 1.00 5.00 ? ? ? ? ? 6 MPF ? C2M 1 HETATM 112 N N16 . MPF D 2 . ? 5.306 10.079 9.944 1.00 1.60 ? ? ? ? ? 6 MPF ? N16 1 HETATM 113 O O . HOH E 3 . ? 2.137 19.296 0.000 1.00 3.20 ? ? ? ? ? 7 HOH ? O 1 HETATM 114 O O . HOH E 3 . ? 1.357 8.747 13.520 1.00 2.20 ? ? ? ? ? 8 HOH ? O 1 HETATM 115 O O . HOH E 3 . ? 1.261 24.135 3.418 1.00 2.90 ? ? ? ? ? 9 HOH ? O 1 HETATM 116 O O . HOH E 3 . ? 10.632 18.401 3.203 1.00 4.80 ? ? ? ? ? 10 HOH ? O 1 HETATM 117 O O . HOH E 3 . ? 3.765 24.060 4.120 1.00 9.50 ? ? ? ? ? 11 HOH ? O 1 HETATM 118 O O . HOH E 3 . ? 3.214 10.385 6.920 1.00 3.70 ? ? ? ? ? 12 HOH ? O 1 HETATM 119 O O . HOH E 3 . ? 10.061 18.567 8.137 1.00 2.50 ? ? ? ? ? 13 HOH ? O 1 HETATM 120 O O . HOH E 3 . ? 1.840 14.298 10.304 1.00 7.40 ? ? ? ? ? 14 HOH ? O 1 HETATM 121 O O . HOH E 3 . ? -0.677 12.646 15.101 1.00 4.80 ? ? ? ? ? 15 HOH ? O 1 HETATM 122 O O . HOH E 3 . ? 0.823 11.962 10.659 1.00 5.60 ? ? ? ? ? 16 HOH ? O 1 HETATM 123 O O . HOH E 3 . ? 0.998 5.165 3.206 1.00 7.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 124 O O . HOH E 3 . ? 10.642 19.119 11.134 1.00 7.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 125 O O . HOH E 3 . ? 4.701 6.313 2.440 1.00 3.40 ? ? ? ? ? 19 HOH ? O 1 HETATM 126 O O . HOH E 3 . ? 2.678 10.058 9.744 1.00 0.20 ? ? ? ? ? 20 HOH ? O 1 HETATM 127 O O . HOH E 3 . ? 1.013 11.659 13.236 1.00 9.60 ? ? ? ? ? 21 HOH ? O 1 HETATM 128 O O . HOH E 3 . ? 1.308 16.194 12.764 1.00 4.10 ? ? ? ? ? 22 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 #