data_DDB033 # _entry.id DDB033 # _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 DDB033 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DDB033 RCSB DDB033 # 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 1992-07-19 1992-07-19 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Schneider, B.' 'Ginell, S.L.' 'Berman, H.M.' # _citation.id primary _citation.title ;Low Temperature Structures of dCpG-Proflavine: Conformational and Hydration Effects ; _citation.journal_abbrev Biophys.J. _citation.journal_volume 63 _citation.page_first 1572 _citation.page_last 1578 _citation.year 1992 _citation.journal_id_ASTM BIOJAU _citation.country US _citation.journal_id_ISSN 0006-3495 _citation.journal_id_CSD 0030 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Schneider, B.' primary 'Ginell, S.L.' primary 'Berman, H.M.' # _cell.entry_id DDB033 _cell.length_a 32.867 _cell.length_b 22.356 _cell.length_c 13.461 _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 DDB033 _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 PROFLAVINE 210.258 2 ? 3 water nat water 18.015 32 ? # _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 PF non-polymer . PROFLAVINE ? 'C13 H12 N3 1+' 210.258 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DDB033 _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 277.00 _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 'NH4 SULFATE' 4 5 6 1 3 2 WATER 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp 271.00 _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 'SEALED TUBE' _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 DDB033 ? ? ? 0.890 8046 ? ? ? ? ? ? ? ? DDB033 2.000 ? ? ? 2861 ? ? ? ? ? ? ? ? # _computing.entry_id DDB033 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement SHELX-76 _computing.pdbx_structure_refinement_method 'FULL MATRIX 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 DDB033 2846 ? ? 4.000 ? ? ? 8.000 0.890 ? 0.1510000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB033 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 79 _refine_hist.pdbx_number_atoms_ligand 32 _refine_hist.number_atoms_solvent 32 _refine_hist.number_atoms_total 143 _refine_hist.d_res_high 0.890 _refine_hist.d_res_low 8.000 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number s_bond_d ? ? ? ? s_angle_d ? ? ? ? s_similar_dist ? ? ? ? s_from_restr_planes ? ? ? ? s_zero_chiral_vol ? ? ? ? s_non_zero_chiral_vol ? ? ? ? s_anti_bump_dis_restr ? ? ? ? s_rigid_bond_adp_cmpnt ? ? ? ? s_similar_adp_cmpnt ? ? ? ? s_approx_iso_adps ? ? ? ? # _pdbx_refine.entry_id DDB033 _pdbx_refine.R_factor_all_no_cutoff ? _pdbx_refine.R_factor_obs_no_cutoff ? _pdbx_refine.free_R_factor_no_cutoff ? _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff ? _pdbx_refine.free_R_val_test_set_ct_no_cutoff ? _pdbx_refine.R_factor_all_4sig_cutoff ? _pdbx_refine.R_factor_obs_4sig_cutoff 0.1510000 _pdbx_refine.free_R_factor_4sig_cutoff ? _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff ? _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff ? _pdbx_refine.number_reflns_obs_4sig_cutoff 2846 _pdbx_refine.number_reflns_obs_no_cutoff ? # _struct.entry_id DDB033 _struct.title ;LOW TEMPERATURE STRUCTURES OF DCPG-PROFLAVINE: CONFORMATIONAL AND HYDRATION EFFECTS ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB033 _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 DDB033 _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 DDB033 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.030426 _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] 0.044731 _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] 0.074289 _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 ? 22.484 5.551 -0.135 1.00 5.14 ? ? ? ? ? 1 C A O5* 1 ATOM 2 C C5* . C A 1 1 ? 22.041 4.234 -0.384 1.00 2.94 ? ? ? ? ? 1 C A C5* 1 ATOM 3 C C4* . C A 1 1 ? 23.112 3.172 -0.075 1.00 2.52 ? ? ? ? ? 1 C A C4* 1 ATOM 4 O O4* . C A 1 1 ? 24.269 3.445 -0.902 1.00 4.08 ? ? ? ? ? 1 C A O4* 1 ATOM 5 C C3* . C A 1 1 ? 23.710 3.264 1.341 1.00 3.19 ? ? ? ? ? 1 C A C3* 1 ATOM 6 O O3* . C A 1 1 ? 22.800 2.526 2.182 1.00 3.01 ? ? ? ? ? 1 C A O3* 1 ATOM 7 C C2* . C A 1 1 ? 24.995 2.399 1.054 1.00 2.93 ? ? ? ? ? 1 C A C2* 1 ATOM 8 C C1* . C A 1 1 ? 25.485 3.038 -0.289 1.00 3.43 ? ? ? ? ? 1 C A C1* 1 ATOM 9 N N1 . C A 1 1 ? 26.359 4.156 -0.190 1.00 2.66 ? ? ? ? ? 1 C A N1 1 ATOM 10 C C2 . C A 1 1 ? 27.681 3.890 0.009 1.00 1.72 ? ? ? ? ? 1 C A C2 1 ATOM 11 O O2 . C A 1 1 ? 28.026 2.725 0.162 1.00 2.92 ? ? ? ? ? 1 C A O2 1 ATOM 12 N N3 . C A 1 1 ? 28.588 4.907 0.133 1.00 3.65 ? ? ? ? ? 1 C A N3 1 ATOM 13 C C4 . C A 1 1 ? 28.151 6.217 0.089 1.00 5.54 ? ? ? ? ? 1 C A C4 1 ATOM 14 N N4 . C A 1 1 ? 29.110 7.145 0.135 1.00 5.35 ? ? ? ? ? 1 C A N4 1 ATOM 15 C C5 . C A 1 1 ? 26.787 6.488 -0.083 1.00 5.56 ? ? ? ? ? 1 C A C5 1 ATOM 16 C C6 . C A 1 1 ? 25.899 5.448 -0.295 1.00 4.28 ? ? ? ? ? 1 C A C6 1 ATOM 17 P P . G A 1 2 ? 22.921 2.790 3.761 1.00 4.85 ? ? ? ? ? 2 G A P 1 ATOM 18 O O1P . G A 1 2 ? 21.817 1.985 4.229 1.00 7.87 ? ? ? ? ? 2 G A O1P 1 ATOM 19 O O2P . G A 1 2 ? 22.977 4.212 4.040 1.00 7.39 ? ? ? ? ? 2 G A O2P 1 ATOM 20 O O5* . G A 1 2 ? 24.292 2.166 4.293 1.00 3.63 ? ? ? ? ? 2 G A O5* 1 ATOM 21 C C5* . G A 1 2 ? 24.437 0.749 4.145 1.00 5.09 ? ? ? ? ? 2 G A C5* 1 ATOM 22 C C4* . G A 1 2 ? 25.199 0.304 5.450 1.00 5.96 ? ? ? ? ? 2 G A C4* 1 ATOM 23 O O4* . G A 1 2 ? 26.497 0.912 5.585 1.00 5.13 ? ? ? ? ? 2 G A O4* 1 ATOM 24 C C3* A G A 1 2 ? 24.522 0.829 6.765 0.50 3.64 ? ? ? ? ? 2 G A C3* 1 ATOM 25 C C3* B G A 1 2 ? 24.562 0.380 6.861 0.50 6.10 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* A G A 1 2 ? 23.457 0.230 7.530 0.50 6.65 ? ? ? ? ? 2 G A O3* 1 ATOM 27 O O3* B G A 1 2 ? 24.752 -0.901 7.494 0.50 9.38 ? ? ? ? ? 2 G A O3* 1 ATOM 28 C C2* A G A 1 2 ? 25.196 1.724 7.321 0.50 5.62 ? ? ? ? ? 2 G A C2* 1 ATOM 29 C C2* B G A 1 2 ? 25.554 1.053 7.919 0.50 6.76 ? ? ? ? ? 2 G A C2* 1 ATOM 30 C C1* . G A 1 2 ? 26.691 1.444 6.926 1.00 5.18 ? ? ? ? ? 2 G A C1* 1 ATOM 31 N N9 . G A 1 2 ? 27.289 2.741 6.879 1.00 4.87 ? ? ? ? ? 2 G A N9 1 ATOM 32 C C8 . G A 1 2 ? 26.655 3.966 6.879 1.00 8.84 ? ? ? ? ? 2 G A C8 1 ATOM 33 N N7 . G A 1 2 ? 27.556 5.021 6.845 1.00 5.27 ? ? ? ? ? 2 G A N7 1 ATOM 34 C C5 . G A 1 2 ? 28.801 4.420 6.838 1.00 4.26 ? ? ? ? ? 2 G A C5 1 ATOM 35 C C6 . G A 1 2 ? 30.083 4.972 6.866 1.00 5.02 ? ? ? ? ? 2 G A C6 1 ATOM 36 O O6 . G A 1 2 ? 30.395 6.188 6.908 1.00 4.61 ? ? ? ? ? 2 G A O6 1 ATOM 37 N N1 . G A 1 2 ? 31.118 4.046 6.916 1.00 3.43 ? ? ? ? ? 2 G A N1 1 ATOM 38 C C2 . G A 1 2 ? 30.895 2.687 6.957 1.00 4.25 ? ? ? ? ? 2 G A C2 1 ATOM 39 N N2 . G A 1 2 ? 31.943 1.862 6.883 1.00 4.95 ? ? ? ? ? 2 G A N2 1 ATOM 40 N N3 . G A 1 2 ? 29.646 2.099 6.953 1.00 3.95 ? ? ? ? ? 2 G A N3 1 ATOM 41 C C4 . G A 1 2 ? 28.634 3.058 6.993 1.00 3.83 ? ? ? ? ? 2 G A C4 1 ATOM 42 O O5* . C B 1 1 ? 39.845 6.253 6.845 1.00 3.93 ? ? ? ? ? 3 C B O5* 1 ATOM 43 C C5* . C B 1 1 ? 40.420 4.963 6.870 1.00 5.50 ? ? ? ? ? 3 C B C5* 1 ATOM 44 C C4* . C B 1 1 ? 39.421 3.792 6.842 1.00 5.97 ? ? ? ? ? 3 C B C4* 1 ATOM 45 O O4* . C B 1 1 ? 38.356 4.037 7.755 1.00 3.58 ? ? ? ? ? 3 C B O4* 1 ATOM 46 C C3* . C B 1 1 ? 38.737 3.698 5.440 1.00 2.27 ? ? ? ? ? 3 C B C3* 1 ATOM 47 O O3* . C B 1 1 ? 39.608 3.000 4.543 1.00 4.10 ? ? ? ? ? 3 C B O3* 1 ATOM 48 C C2* . C B 1 1 ? 37.491 2.833 5.877 1.00 4.78 ? ? ? ? ? 3 C B C2* 1 ATOM 49 C C1* . C B 1 1 ? 37.153 3.420 7.289 1.00 5.35 ? ? ? ? ? 3 C B C1* 1 ATOM 50 N N1 . C B 1 1 ? 36.141 4.404 7.153 1.00 3.96 ? ? ? ? ? 3 C B N1 1 ATOM 51 C C2 . C B 1 1 ? 34.813 4.013 7.004 1.00 6.35 ? ? ? ? ? 3 C B C2 1 ATOM 52 O O2 . C B 1 1 ? 34.593 2.812 6.959 1.00 5.01 ? ? ? ? ? 3 C B O2 1 ATOM 53 N N3 . C B 1 1 ? 33.837 4.968 6.985 1.00 5.88 ? ? ? ? ? 3 C B N3 1 ATOM 54 C C4 . C B 1 1 ? 34.139 6.295 7.023 1.00 4.09 ? ? ? ? ? 3 C B C4 1 ATOM 55 N N4 . C B 1 1 ? 33.110 7.127 7.023 1.00 5.46 ? ? ? ? ? 3 C B N4 1 ATOM 56 C C5 . C B 1 1 ? 35.434 6.754 7.160 1.00 4.18 ? ? ? ? ? 3 C B C5 1 ATOM 57 C C6 . C B 1 1 ? 36.397 5.763 7.192 1.00 6.57 ? ? ? ? ? 3 C B C6 1 ATOM 58 P P . G B 1 2 ? 39.467 3.210 2.945 1.00 4.75 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 40.528 2.399 2.362 1.00 8.21 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 39.312 4.596 2.540 1.00 5.36 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 38.040 2.580 2.598 1.00 5.31 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 37.810 1.183 2.685 1.00 4.24 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 37.097 0.606 1.416 1.00 3.26 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 35.887 1.350 1.211 1.00 3.65 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 37.935 0.854 0.118 1.00 3.54 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 37.534 -0.168 -0.808 1.00 4.35 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 37.422 2.191 -0.477 1.00 2.37 ? ? ? ? ? 4 G B C2* 1 ATOM 68 C C1* . G B 1 2 ? 35.937 2.110 -0.005 1.00 2.62 ? ? ? ? ? 4 G B C1* 1 ATOM 69 N N9 . G B 1 2 ? 35.247 3.340 0.190 1.00 2.72 ? ? ? ? ? 4 G B N9 1 ATOM 70 C C8 . G B 1 2 ? 35.835 4.592 0.230 1.00 3.01 ? ? ? ? ? 4 G B C8 1 ATOM 71 N N7 . G B 1 2 ? 34.878 5.538 0.361 1.00 3.27 ? ? ? ? ? 4 G B N7 1 ATOM 72 C C5 . G B 1 2 ? 33.659 4.896 0.322 1.00 3.30 ? ? ? ? ? 4 G B C5 1 ATOM 73 C C6 . G B 1 2 ? 32.331 5.276 0.186 1.00 4.60 ? ? ? ? ? 4 G B C6 1 ATOM 74 O O6 . G B 1 2 ? 31.930 6.443 0.346 1.00 3.81 ? ? ? ? ? 4 G B O6 1 ATOM 75 N N1 . G B 1 2 ? 31.378 4.270 0.238 1.00 3.12 ? ? ? ? ? 4 G B N1 1 ATOM 76 C C2 . G B 1 2 ? 31.740 2.960 0.240 1.00 2.31 ? ? ? ? ? 4 G B C2 1 ATOM 77 N N2 . G B 1 2 ? 30.787 2.028 0.166 1.00 3.37 ? ? ? ? ? 4 G B N2 1 ATOM 78 N N3 . G B 1 2 ? 33.002 2.506 0.191 1.00 2.48 ? ? ? ? ? 4 G B N3 1 ATOM 79 C C4 . G B 1 2 ? 33.896 3.548 0.233 1.00 1.33 ? ? ? ? ? 4 G B C4 1 HETATM 80 C C1 . PF C 2 . ? 34.290 3.986 3.536 1.00 7.46 ? ? ? ? ? 5 PF ? C1 1 HETATM 81 C C2 . PF C 2 . ? 35.306 4.842 3.493 1.00 8.80 ? ? ? ? ? 5 PF ? C2 1 HETATM 82 C C3 . PF C 2 . ? 34.869 6.175 3.573 1.00 7.89 ? ? ? ? ? 5 PF ? C3 1 HETATM 83 C C4 . PF C 2 . ? 33.570 6.546 3.597 1.00 4.59 ? ? ? ? ? 5 PF ? C4 1 HETATM 84 C C5 . PF C 2 . ? 28.814 5.620 3.492 1.00 5.45 ? ? ? ? ? 5 PF ? C5 1 HETATM 85 C C6 . PF C 2 . ? 27.891 4.670 3.602 1.00 9.71 ? ? ? ? ? 5 PF ? C6 1 HETATM 86 C C7 . PF C 2 . ? 28.059 3.291 3.647 1.00 9.27 ? ? ? ? ? 5 PF ? C7 1 HETATM 87 C C8 . PF C 2 . ? 29.327 2.929 3.562 1.00 9.30 ? ? ? ? ? 5 PF ? C8 1 HETATM 88 C C9 . PF C 2 . ? 31.822 3.374 3.660 1.00 4.43 ? ? ? ? ? 5 PF ? C9 1 HETATM 89 N N10 . PF C 2 . ? 31.227 5.915 3.525 1.00 5.42 ? ? ? ? ? 5 PF ? N10 1 HETATM 90 C C11 . PF C 2 . ? 32.565 5.558 3.651 1.00 6.11 ? ? ? ? ? 5 PF ? C11 1 HETATM 91 C C12 . PF C 2 . ? 30.474 3.745 3.682 1.00 5.46 ? ? ? ? ? 5 PF ? C12 1 HETATM 92 C C13 . PF C 2 . ? 32.923 4.212 3.641 1.00 7.12 ? ? ? ? ? 5 PF ? C13 1 HETATM 93 C C14 . PF C 2 . ? 30.109 5.102 3.566 1.00 5.19 ? ? ? ? ? 5 PF ? C14 1 HETATM 94 N N15 . PF C 2 . ? 35.943 7.009 3.594 1.00 13.16 ? ? ? ? ? 5 PF ? N15 1 HETATM 95 N N16 . PF C 2 . ? 26.626 5.082 3.496 1.00 10.99 ? ? ? ? ? 5 PF ? N16 1 HETATM 96 C C1 . PF D 2 . ? 33.587 3.458 10.272 1.00 7.05 ? ? ? ? ? 6 PF ? C1 1 HETATM 97 C C2 . PF D 2 . ? 34.823 3.953 10.312 1.00 6.78 ? ? ? ? ? 6 PF ? C2 1 HETATM 98 C C3 . PF D 2 . ? 34.570 5.321 10.401 1.00 6.97 ? ? ? ? ? 6 PF ? C3 1 HETATM 99 C C4 . PF D 2 . ? 33.468 6.061 10.380 1.00 6.01 ? ? ? ? ? 6 PF ? C4 1 HETATM 100 C C5 . PF D 2 . ? 28.653 5.810 10.233 1.00 6.39 ? ? ? ? ? 6 PF ? C5 1 HETATM 101 C C6 . PF D 2 . ? 27.526 5.079 10.096 1.00 7.34 ? ? ? ? ? 6 PF ? C6 1 HETATM 102 C C7 . PF D 2 . ? 27.480 3.662 10.197 1.00 6.46 ? ? ? ? ? 6 PF ? C7 1 HETATM 103 C C8 . PF D 2 . ? 28.670 3.074 10.179 1.00 5.70 ? ? ? ? ? 6 PF ? C8 1 HETATM 104 C C9 . PF D 2 . ? 31.141 3.128 10.304 1.00 5.57 ? ? ? ? ? 6 PF ? C9 1 HETATM 105 N N10 . PF D 2 . ? 31.043 5.918 10.291 1.00 6.35 ? ? ? ? ? 6 PF ? N10 1 HETATM 106 C C11 . PF D 2 . ? 32.269 5.330 10.362 1.00 5.01 ? ? ? ? ? 6 PF ? C11 1 HETATM 107 C C12 . PF D 2 . ? 29.889 3.763 10.218 1.00 4.90 ? ? ? ? ? 6 PF ? C12 1 HETATM 108 C C13 . PF D 2 . ? 32.256 3.930 10.337 1.00 6.58 ? ? ? ? ? 6 PF ? C13 1 HETATM 109 C C14 . PF D 2 . ? 29.896 5.164 10.221 1.00 6.24 ? ? ? ? ? 6 PF ? C14 1 HETATM 110 N N15 . PF D 2 . ? 35.759 5.940 10.292 1.00 10.31 ? ? ? ? ? 6 PF ? N15 1 HETATM 111 N N16 . PF D 2 . ? 26.317 5.690 10.098 1.00 11.08 ? ? ? ? ? 6 PF ? N16 1 HETATM 112 O O . HOH E 3 . ? 16.434 11.178 14.605 0.50 7.89 ? ? ? ? ? 7 HOH ? O 1 HETATM 113 O O . HOH E 3 . ? 25.255 9.879 13.001 1.00 14.16 ? ? ? ? ? 8 HOH ? O 1 HETATM 114 O O . HOH E 3 . ? 27.010 7.809 20.287 1.00 10.26 ? ? ? ? ? 9 HOH ? O 1 HETATM 115 O O . HOH E 3 . ? 18.514 10.597 21.406 1.00 14.50 ? ? ? ? ? 10 HOH ? O 1 HETATM 116 O O . HOH E 3 . ? 17.755 11.044 23.839 1.00 10.87 ? ? ? ? ? 11 HOH ? O 1 HETATM 117 O O . HOH E 3 . ? 30.458 13.973 13.089 1.00 9.95 ? ? ? ? ? 12 HOH ? O 1 HETATM 118 O O . HOH E 3 . ? 28.499 12.387 20.476 1.00 18.98 ? ? ? ? ? 13 HOH ? O 1 HETATM 119 O O . HOH E 3 . ? 26.458 8.784 9.547 1.00 10.67 ? ? ? ? ? 14 HOH ? O 1 HETATM 120 O O . HOH E 3 . ? 26.511 12.904 16.494 1.00 13.54 ? ? ? ? ? 15 HOH ? O 1 HETATM 121 O O . HOH E 3 . ? 22.254 6.396 15.954 1.00 7.17 ? ? ? ? ? 16 HOH ? O 1 HETATM 122 O O . HOH E 3 . ? 30.918 8.739 9.817 1.00 17.06 ? ? ? ? ? 17 HOH ? O 1 HETATM 123 O O . HOH E 3 . ? 25.738 15.432 17.537 1.00 16.07 ? ? ? ? ? 18 HOH ? O 1 HETATM 124 O O . HOH E 3 . ? 30.787 8.699 17.165 1.00 14.51 ? ? ? ? ? 19 HOH ? O 1 HETATM 125 O O . HOH E 3 . ? 27.970 9.989 13.246 1.00 14.91 ? ? ? ? ? 20 HOH ? O 1 HETATM 126 O O . HOH E 3 . ? 26.241 7.930 17.268 1.00 19.74 ? ? ? ? ? 21 HOH ? O 1 HETATM 127 O O . HOH E 3 . ? 23.569 8.705 16.548 1.00 14.33 ? ? ? ? ? 22 HOH ? O 1 HETATM 128 O O . HOH E 3 . ? 28.976 12.211 14.808 1.00 17.31 ? ? ? ? ? 23 HOH ? O 1 HETATM 129 O O . HOH E 3 . ? 30.027 13.385 10.391 1.00 13.40 ? ? ? ? ? 24 HOH ? O 1 HETATM 130 O O . HOH E 3 . ? 19.181 10.688 18.160 1.00 25.41 ? ? ? ? ? 25 HOH ? O 1 HETATM 131 O O . HOH E 3 . ? 29.672 8.806 20.109 1.00 16.02 ? ? ? ? ? 26 HOH ? O 1 HETATM 132 O O . HOH E 3 . ? 21.239 10.624 16.884 1.00 25.78 ? ? ? ? ? 27 HOH ? O 1 HETATM 133 O O . HOH E 3 . ? 24.463 11.357 15.370 1.00 8.96 ? ? ? ? ? 28 HOH ? O 1 HETATM 134 O O . HOH E 3 . ? 28.068 9.119 16.665 1.00 21.87 ? ? ? ? ? 29 HOH ? O 1 HETATM 135 O O . HOH E 3 . ? 33.074 13.315 14.223 1.00 17.75 ? ? ? ? ? 30 HOH ? O 1 HETATM 136 O O . HOH E 3 . ? 28.394 10.413 10.629 1.00 18.22 ? ? ? ? ? 31 HOH ? O 1 HETATM 137 O O . HOH E 3 . ? 16.433 11.178 17.472 0.50 26.32 ? ? ? ? ? 32 HOH ? O 1 HETATM 138 O O . HOH E 3 . ? 31.657 12.119 20.253 1.00 31.46 ? ? ? ? ? 33 HOH ? O 1 HETATM 139 O O . HOH E 3 . ? 27.822 11.270 17.762 1.00 26.32 ? ? ? ? ? 34 HOH ? O 1 HETATM 140 O O . HOH E 3 . ? 30.915 9.899 11.948 1.00 35.86 ? ? ? ? ? 35 HOH ? O 1 HETATM 141 O O . HOH E 3 . ? 32.062 12.334 9.680 1.00 25.47 ? ? ? ? ? 36 HOH ? O 1 HETATM 142 O O . HOH E 3 . ? 32.515 10.454 17.518 0.50 21.79 ? ? ? ? ? 37 HOH ? O 1 HETATM 143 O O . HOH E 3 . ? 30.964 11.958 16.837 0.50 20.27 ? ? ? ? ? 38 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 #