data_DRD004 # _entry.id DRD004 # _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 DRD004 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DRD004 RCSB DRD004 # 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 'Aggarwal, A.' 'Islam, S.A.' 'Kuroda, R.' 'Neidle, S.' # _citation.id primary _citation.title ;X-Ray Crystallographic Analysis of a Ternary Intercalation Complex between Proflavine and the Dinucleoside Monophosphates CpA and UpG ; _citation.journal_abbrev Biopolymers _citation.journal_volume 23 _citation.page_first 1025 _citation.page_last 1041 _citation.year 1984 _citation.journal_id_ASTM BIPMAA _citation.country US _citation.journal_id_ISSN 0006-3525 _citation.journal_id_CSD 0161 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Aggarwal, A.' primary 'Islam, S.A.' primary 'Kuroda, R.' primary 'Neidle, S.' # _cell.entry_id DRD004 _cell.length_a 29.079 _cell.length_b 13.560 _cell.length_c 28.244 _cell.angle_alpha 90.00 _cell.angle_beta 111.13 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRD004 _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 ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer syn ;RNA (5'-R(*CP*A)-3') ; 589.435 1 ? 2 polymer syn ;RNA (5'-R(*UP*G)-3') ; 606.419 1 ? 3 non-polymer syn PROFLAVINE 210.258 2 ? 4 water nat water 18.015 26 ? # loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer 1 polyribonucleotide no no 2 polyribonucleotide no no # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 C 1 2 A 2 1 U 2 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 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 U 'RNA linking' y 'URIDINE-5'-MONOPHOSPHATE' ? 'C9 H13 N2 O9 P1' 324.183 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 PF non-polymer . PROFLAVINE ? 'C13 H12 N3 1+' 210.258 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRD004 _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 MPD 4 5 6 1 3 1 'NH4 SULFATE' 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details ? _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 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 DRD004 ? ? ? 1.000 5759 ? ? ? ? ? ? ? ? DRD004 1.000 ? ? ? 1828 ? ? ? ? ? ? ? ? DRD004 3.000 ? ? ? 1299 ? ? ? ? ? ? ? ? # _computing.entry_id DRD004 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'CONSTRAINED RESTRAINED L.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 DRD004 1828 ? 1.000 ? ? ? ? ? 1.000 ? 0.2000000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRD004 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 32 _refine_hist.number_atoms_solvent 26 _refine_hist.number_atoms_total 138 _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 DRD004 _struct.title ;X-RAY CRYSTALLOGRAPHIC ANALYSIS OF A TERNARY INTERCALATION COMPLEX BETWEEN PROFLAVINE AND THE DINUCLEOSIDE MONOPHOSPHATES CPA AND UPG ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRD004 _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 2 ? C N 3 ? D N 3 ? E N 4 ? # _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 A 2 N1 ? ? ? 1_555 B U 1 N3 ? ? A A 2 B U 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A A 2 N6 ? ? ? 1_555 B U 1 O4 ? ? A A 2 B U 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 DRD004 _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 DRD004 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.034389 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.013290 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.073746 _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] 0.037958 _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_sites_alt.id _atom_sites_alt.details . ? A ? B ? # 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 ? 7.251 -4.299 -0.553 1.00 8.00 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 5.928 -4.163 -0.290 1.00 5.00 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 5.630 -3.932 1.159 1.00 4.00 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 6.215 -4.990 1.976 1.00 4.00 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 5.957 -2.631 1.818 1.00 11.00 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 4.948 -1.763 1.344 1.00 5.00 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 5.891 -3.105 3.267 1.00 3.00 ? ? ? ? ? 1 C A C2* 1 ATOM 8 O O2* . C A 1 1 ? 4.566 -3.254 3.609 1.00 9.00 ? ? ? ? ? 1 C A O2* 1 ATOM 9 C C1* . C A 1 1 ? 6.579 -4.502 3.293 1.00 5.00 ? ? ? ? ? 1 C A C1* 1 ATOM 10 N N1 . C A 1 1 ? 8.059 -4.380 3.451 1.00 7.00 ? ? ? ? ? 1 C A N1 1 ATOM 11 C C2 . C A 1 1 ? 8.549 -4.082 4.742 1.00 2.00 ? ? ? ? ? 1 C A C2 1 ATOM 12 O O2 . C A 1 1 ? 7.727 -3.987 5.664 1.00 7.00 ? ? ? ? ? 1 C A O2 1 ATOM 13 N N3 . C A 1 1 ? 9.854 -3.905 4.900 1.00 3.00 ? ? ? ? ? 1 C A N3 1 ATOM 14 C C4 . C A 1 1 ? 10.687 -3.919 3.873 1.00 4.00 ? ? ? ? ? 1 C A C4 1 ATOM 15 N N4 . C A 1 1 ? 11.993 -3.634 4.031 1.00 6.00 ? ? ? ? ? 1 C A N4 1 ATOM 16 C C5 . C A 1 1 ? 10.218 -4.217 2.529 1.00 10.00 ? ? ? ? ? 1 C A C5 1 ATOM 17 C C6 . C A 1 1 ? 8.902 -4.448 2.397 1.00 9.00 ? ? ? ? ? 1 C A C6 1 ATOM 18 P P . A A 1 2 ? 5.094 -0.176 1.265 1.00 8.10 ? ? ? ? ? 2 A A P 1 ATOM 19 O O1P . A A 1 2 ? 3.799 0.529 1.080 1.00 13.00 ? ? ? ? ? 2 A A O1P 1 ATOM 20 O O2P . A A 1 2 ? 6.402 0.285 0.817 1.00 6.00 ? ? ? ? ? 2 A A O2P 1 ATOM 21 O O5* . A A 1 2 ? 5.366 0.108 2.819 1.00 8.00 ? ? ? ? ? 2 A A O5* 1 ATOM 22 C C5* . A A 1 2 ? 4.319 0.163 3.873 1.00 2.00 ? ? ? ? ? 2 A A C5* 1 ATOM 23 C C4* . A A 1 2 ? 4.350 1.342 4.847 1.00 12.00 ? ? ? ? ? 2 A A C4* 1 ATOM 24 O O4* . A A 1 2 ? 5.518 1.492 5.585 1.00 4.00 ? ? ? ? ? 2 A A O4* 1 ATOM 25 C C3* . A A 1 2 ? 4.065 2.644 4.004 1.00 16.00 ? ? ? ? ? 2 A A C3* 1 ATOM 26 O O3* A A A 1 2 ? 2.973 3.051 4.874 0.50 18.00 ? ? ? ? ? 2 A A O3* 1 ATOM 27 O O3* B A A 1 2 ? 2.849 3.200 3.161 0.50 19.00 ? ? ? ? ? 2 A A O3* 1 ATOM 28 C C2* . A A 1 2 ? 5.479 3.200 4.031 1.00 13.00 ? ? ? ? ? 2 A A C2* 1 ATOM 29 O O2* . A A 1 2 ? 5.215 4.583 4.189 1.00 14.00 ? ? ? ? ? 2 A A O2* 1 ATOM 30 C C1* . A A 1 2 ? 6.026 2.807 5.401 1.00 5.00 ? ? ? ? ? 2 A A C1* 1 ATOM 31 N N9 . A A 1 2 ? 7.427 2.766 5.085 1.00 5.00 ? ? ? ? ? 2 A A N9 1 ATOM 32 C C8 . A A 1 2 ? 8.070 2.685 3.873 1.00 7.00 ? ? ? ? ? 2 A A C8 1 ATOM 33 N N7 . A A 1 2 ? 9.396 2.739 3.978 1.00 5.00 ? ? ? ? ? 2 A A N7 1 ATOM 34 C C5 . A A 1 2 ? 9.604 2.820 5.322 1.00 2.00 ? ? ? ? ? 2 A A C5 1 ATOM 35 C C6 . A A 1 2 ? 10.802 2.888 6.059 1.00 2.00 ? ? ? ? ? 2 A A C6 1 ATOM 36 N N6 . A A 1 2 ? 12.023 2.902 5.532 1.00 3.00 ? ? ? ? ? 2 A A N6 1 ATOM 37 N N1 . A A 1 2 ? 10.680 2.915 7.429 1.00 3.00 ? ? ? ? ? 2 A A N1 1 ATOM 38 C C2 . A A 1 2 ? 9.448 2.902 7.983 1.00 1.00 ? ? ? ? ? 2 A A C2 1 ATOM 39 N N3 . A A 1 2 ? 8.238 2.875 7.350 1.00 3.00 ? ? ? ? ? 2 A A N3 1 ATOM 40 C C4 . A A 1 2 ? 8.438 2.820 6.007 1.00 1.00 ? ? ? ? ? 2 A A C4 1 ATOM 41 O O5* . U B 2 1 ? 16.955 3.498 13.462 1.00 6.00 ? ? ? ? ? 3 U B O5* 1 ATOM 42 C C5* . U B 2 1 ? 16.390 3.865 14.701 1.00 7.00 ? ? ? ? ? 3 U B C5* 1 ATOM 43 C C4* . U B 2 1 ? 14.958 3.376 14.569 1.00 6.00 ? ? ? ? ? 3 U B C4* 1 ATOM 44 O O4* . U B 2 1 ? 14.394 4.258 13.620 1.00 7.00 ? ? ? ? ? 3 U B O4* 1 ATOM 45 C C3* . U B 2 1 ? 14.616 1.953 14.174 1.00 6.00 ? ? ? ? ? 3 U B C3* 1 ATOM 46 O O3* . U B 2 1 ? 14.616 0.976 15.227 1.00 9.00 ? ? ? ? ? 3 U B O3* 1 ATOM 47 C C2* . U B 2 1 ? 13.201 2.237 13.620 1.00 5.00 ? ? ? ? ? 3 U B C2* 1 ATOM 48 O O2* . U B 2 1 ? 12.252 2.224 14.648 1.00 5.00 ? ? ? ? ? 3 U B O2* 1 ATOM 49 C C1* . U B 2 1 ? 13.271 3.634 12.988 1.00 6.00 ? ? ? ? ? 3 U B C1* 1 ATOM 50 N N1 . U B 2 1 ? 13.530 3.498 11.565 1.00 5.00 ? ? ? ? ? 3 U B N1 1 ATOM 51 C C2 . U B 2 1 ? 12.479 3.227 10.749 1.00 4.00 ? ? ? ? ? 3 U B C2 1 ATOM 52 O O2 . U B 2 1 ? 11.338 3.119 11.144 1.00 3.00 ? ? ? ? ? 3 U B O2 1 ATOM 53 N N3 . U B 2 1 ? 12.737 3.146 9.405 1.00 4.00 ? ? ? ? ? 3 U B N3 1 ATOM 54 C C4 . U B 2 1 ? 13.997 3.268 8.852 1.00 3.00 ? ? ? ? ? 3 U B C4 1 ATOM 55 O O4 . U B 2 1 ? 14.127 3.105 7.614 1.00 8.00 ? ? ? ? ? 3 U B O4 1 ATOM 56 C C5 . U B 2 1 ? 15.047 3.526 9.748 1.00 8.00 ? ? ? ? ? 3 U B C5 1 ATOM 57 C C6 . U B 2 1 ? 14.781 3.621 11.039 1.00 6.00 ? ? ? ? ? 3 U B C6 1 ATOM 58 P P . G B 2 2 ? 14.850 -0.488 14.621 1.00 6.20 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 2 2 ? 14.845 -1.207 15.912 1.00 10.00 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 2 2 ? 15.868 -0.664 13.568 1.00 6.00 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 2 2 ? 13.444 -1.017 14.121 1.00 7.00 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 2 2 ? 12.342 -1.234 15.017 1.00 5.00 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 2 2 ? 11.445 -2.454 14.780 1.00 5.00 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 2 2 ? 11.151 -2.292 13.357 1.00 6.00 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 2 2 ? 12.522 -3.512 14.701 1.00 6.00 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 2 2 ? 12.635 -4.176 15.912 1.00 13.00 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 2 2 ? 11.821 -4.515 13.805 1.00 19.00 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 2 2 ? 10.923 -5.126 14.701 1.00 15.00 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 2 2 ? 11.435 -3.485 12.698 1.00 5.00 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 2 2 ? 12.089 -3.593 11.381 1.00 3.00 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 2 2 ? 13.423 -3.526 11.091 1.00 3.00 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 2 2 ? 13.689 -3.593 9.800 1.00 4.00 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 2 2 ? 12.391 -3.675 9.247 1.00 4.00 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 2 2 ? 12.000 -3.743 7.851 1.00 3.00 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 2 2 ? 12.707 -3.702 6.850 1.00 6.00 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 2 2 ? 10.626 -3.837 7.719 1.00 3.00 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 2 2 ? 9.705 -3.878 8.747 1.00 3.00 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 2 2 ? 8.421 -3.987 8.457 1.00 6.00 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 2 2 ? 10.098 -3.783 10.064 1.00 0.30 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 2 2 ? 11.443 -3.688 10.196 1.00 10.00 ? ? ? ? ? 4 G B C4 1 HETATM 81 C C1 . PF C 3 . ? 11.357 6.495 10.116 1.00 9.00 ? ? ? ? ? 5 PF ? C1 1 HETATM 82 C C2 . PF C 3 . ? 12.862 6.644 9.985 1.00 7.00 ? ? ? ? ? 5 PF ? C2 1 HETATM 83 C C3 . PF C 3 . ? 13.645 6.672 9.537 1.00 16.00 ? ? ? ? ? 5 PF ? C3 1 HETATM 84 C C4 . PF C 3 . ? 13.390 6.590 8.167 1.00 6.00 ? ? ? ? ? 5 PF ? C4 1 HETATM 85 C C5 . PF C 3 . ? 10.287 6.197 4.531 1.00 15.00 ? ? ? ? ? 5 PF ? C5 1 HETATM 86 C C6 . PF C 3 . ? 8.967 6.061 4.110 1.00 9.00 ? ? ? ? ? 5 PF ? C6 1 HETATM 87 C C7 . PF C 3 . ? 7.896 5.953 4.927 1.00 11.00 ? ? ? ? ? 5 PF ? C7 1 HETATM 88 C C8 . PF C 3 . ? 8.093 6.048 6.296 1.00 7.00 ? ? ? ? ? 5 PF ? C8 1 HETATM 89 C C9 . PF C 3 . ? 9.705 6.292 8.220 1.00 11.00 ? ? ? ? ? 5 PF ? C9 1 HETATM 90 N N10 . PF C 3 . ? 11.783 6.468 6.455 1.00 8.00 ? ? ? ? ? 5 PF ? N10 1 HETATM 91 C C11 . PF C 3 . ? 12.070 6.482 7.745 1.00 1.00 ? ? ? ? ? 5 PF ? C11 1 HETATM 92 C C12 . PF C 3 . ? 9.469 6.197 6.876 1.00 3.00 ? ? ? ? ? 5 PF ? C12 1 HETATM 93 C C13 . PF C 3 . ? 11.015 6.427 8.668 1.00 8.00 ? ? ? ? ? 5 PF ? C13 1 HETATM 94 C C14 . PF C 3 . ? 10.533 6.292 5.928 1.00 7.00 ? ? ? ? ? 5 PF ? C14 1 HETATM 95 N N15 . PF C 3 . ? 14.995 6.807 9.958 1.00 9.00 ? ? ? ? ? 5 PF ? N15 1 HETATM 96 N N16 . PF C 3 . ? 9.279 6.197 2.476 1.00 12.00 ? ? ? ? ? 5 PF ? N16 1 HETATM 97 C C1 . PF D 3 . ? 10.796 -0.312 10.064 1.00 6.00 ? ? ? ? ? 6 PF ? C1 1 HETATM 98 C C2 . PF D 3 . ? 11.995 -0.244 10.722 1.00 7.00 ? ? ? ? ? 6 PF ? C2 1 HETATM 99 C C3 . PF D 3 . ? 13.141 -0.271 10.090 1.00 9.00 ? ? ? ? ? 6 PF ? C3 1 HETATM 100 C C4 . PF D 3 . ? 13.263 -0.353 8.720 1.00 8.00 ? ? ? ? ? 6 PF ? C4 1 HETATM 101 C C5 . PF D 3 . ? 11.153 -0.583 4.400 1.00 11.00 ? ? ? ? ? 6 PF ? C5 1 HETATM 102 C C6 . PF D 3 . ? 9.984 -0.651 3.662 1.00 11.00 ? ? ? ? ? 6 PF ? C6 1 HETATM 103 C C7 . PF D 3 . ? 8.733 -0.692 4.189 1.00 9.00 ? ? ? ? ? 6 PF ? C7 1 HETATM 104 C C8 . PF D 3 . ? 8.592 -0.583 5.532 1.00 13.00 ? ? ? ? ? 6 PF ? C8 1 HETATM 105 C C9 . PF D 3 . ? 9.655 -0.434 7.824 1.00 10.00 ? ? ? ? ? 6 PF ? C9 1 HETATM 106 N N10 . PF D 3 . ? 12.119 -0.393 6.639 1.00 10.00 ? ? ? ? ? 6 PF ? N10 1 HETATM 107 C C11 . PF D 3 . ? 12.065 -0.393 7.983 1.00 9.00 ? ? ? ? ? 6 PF ? C11 1 HETATM 108 C C12 . PF D 3 . ? 9.777 -0.515 6.455 1.00 6.00 ? ? ? ? ? 6 PF ? C12 1 HETATM 109 C C13 . PF D 3 . ? 10.813 -0.380 8.588 1.00 9.00 ? ? ? ? ? 6 PF ? C13 1 HETATM 110 C C14 . PF D 3 . ? 11.049 -0.502 5.796 1.00 9.00 ? ? ? ? ? 6 PF ? C14 1 HETATM 111 N N15 . PF D 3 . ? 14.358 -0.231 10.854 1.00 13.00 ? ? ? ? ? 6 PF ? N15 1 HETATM 112 N N16 . PF D 3 . ? 9.895 -0.583 2.160 1.00 13.00 ? ? ? ? ? 6 PF ? N16 1 HETATM 113 O O . HOH E 4 . ? 11.675 2.915 2.371 1.00 17.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 114 O O . HOH E 4 . ? 12.846 1.898 17.625 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 115 O O . HOH E 4 . ? 5.095 -4.814 6.455 1.00 8.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 116 O O . HOH E 4 . ? 2.544 6.604 8.615 1.00 21.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 117 O O . HOH E 4 . ? 5.146 5.912 7.904 1.00 23.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 118 O O . HOH E 4 . ? 15.997 5.004 6.086 1.00 24.00 ? ? ? ? ? 12 HOH ? O 1 HETATM 119 O O . HOH E 4 . ? -0.033 -0.231 4.900 1.00 18.00 ? ? ? ? ? 13 HOH ? O 1 HETATM 120 O O . HOH E 4 . ? 15.328 7.444 13.383 1.00 13.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 121 O O . HOH E 4 . ? 1.294 3.200 8.088 1.00 20.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 122 O O . HOH E 4 . ? -0.290 2.983 2.029 1.00 27.00 ? ? ? ? ? 16 HOH ? O 1 HETATM 123 O O . HOH E 4 . ? 6.647 6.116 10.037 1.00 23.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 124 O O . HOH E 4 . ? 4.170 10.089 9.300 1.00 28.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 125 O O . HOH E 4 . ? 12.207 5.709 0.843 1.00 22.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 126 O O . HOH E 4 . ? 2.237 9.302 6.402 1.00 30.00 ? ? ? ? ? 20 HOH ? O 1 HETATM 127 O O . HOH E 4 . ? 3.125 6.387 5.006 1.00 51.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 128 O O . HOH E 4 . ? 17.198 6.549 8.246 1.00 42.00 ? ? ? ? ? 22 HOH ? O 1 HETATM 129 O O . HOH E 4 . ? 8.632 -1.261 -0.817 1.00 45.00 ? ? ? ? ? 23 HOH ? O 1 HETATM 130 O O . HOH E 4 . ? 9.049 5.966 12.250 1.00 33.00 ? ? ? ? ? 24 HOH ? O 1 HETATM 131 O O . HOH E 4 . ? 27.872 6.672 1.317 1.00 37.00 ? ? ? ? ? 25 HOH ? O 1 HETATM 132 O O . HOH E 4 . ? 0.052 6.455 4.531 1.00 38.00 ? ? ? ? ? 26 HOH ? O 1 HETATM 133 O O . HOH E 4 . ? 3.519 3.254 7.824 1.00 32.00 ? ? ? ? ? 27 HOH ? O 1 HETATM 134 O O . HOH E 4 . ? 2.284 2.875 0.711 1.00 36.00 ? ? ? ? ? 28 HOH ? O 1 HETATM 135 O O . HOH E 4 . ? 0.886 2.061 5.532 0.50 14.00 ? ? ? ? ? 29 HOH ? O 1 HETATM 136 O O . HOH E 4 . ? 0.489 3.743 4.452 0.50 17.00 ? ? ? ? ? 30 HOH ? O 1 HETATM 137 O O . HOH E 4 . ? 2.035 9.994 2.635 1.00 50.00 ? ? ? ? ? 31 HOH ? O 1 HETATM 138 O O . HOH E 4 . ? 2.355 6.956 2.108 1.00 43.00 ? ? ? ? ? 32 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 A 2 2 2 A A A B 2 1 U 1 3 3 U U B B 2 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 #