data_DRB003 # _entry.id DRB003 # _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 DRB003 _database.code_CSD ADURAC # loop_ _database_2.database_id _database_2.database_code NDB DRB003 RCSB DRB003 # 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 'Seeman, N.C.' 'Day, R.O.' 'Rich, A.' # _citation.id primary _citation.title ;Nucleic Acid-Mutagen Interactions: Crystal Structure of Adenylyl-3',5'-Uridine Plus 9-Aminoacridine ; _citation.journal_abbrev Nature _citation.journal_volume 253 _citation.page_first 324 _citation.page_last 326 _citation.year 1975 _citation.journal_id_ASTM NATUAS _citation.country UK _citation.journal_id_ISSN 0028-0836 _citation.journal_id_CSD 0006 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Seeman, N.C.' primary 'Day, R.O.' primary 'Rich, A.' # _cell.entry_id DRB003 _cell.length_a 13.261 _cell.length_b 26.677 _cell.length_c 6.922 _cell.angle_alpha 90.00 _cell.angle_beta 95.08 _cell.angle_gamma 90.00 _cell.Z_PDB 2 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRB003 _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 syn ;RNA (5'-R(*AP*U)-3') ; 590.419 1 ? 2 non-polymer syn 9-AMINOACRIDINE 195.243 1 ? 3 water nat water 18.015 9 ? # _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 A 1 2 U # 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 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 AA non-polymer . 9-AMINOACRIDINE ? 'C13 H11 N2 1+' 195.243 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRB003 _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 EVAPORATION _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 ISOPROPANOL 4 5 6 1 3 1 'NA CACODYLATE' 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 'SYNTEX P1' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.5400 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id DRB003 _reflns.observed_criterion_sigma_I 2.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high ? _reflns.number_obs 2874 _reflns.number_all 3553 _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 DRB003 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'LEAST SQUARES' # loop_ _refine.entry_id _refine.ls_number_reflns_obs _refine.ls_number_reflns_all _refine.pdbx_ls_sigma_I _refine.pdbx_ls_sigma_F _refine.pdbx_data_cutoff_high_absF _refine.pdbx_data_cutoff_low_absF _refine.pdbx_data_cutoff_high_rms_absF _refine.ls_d_res_low _refine.ls_d_res_high _refine.ls_percent_reflns_obs _refine.ls_R_factor_obs _refine.ls_R_factor_all _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free _refine.ls_R_factor_R_free_error _refine.ls_R_factor_R_free_error_details _refine.ls_percent_reflns_R_free _refine.ls_number_reflns_R_free _refine.ls_number_parameters _refine.ls_number_restraints _refine.occupancy_min _refine.occupancy_max _refine.B_iso_mean _refine.aniso_B[1][1] _refine.aniso_B[2][2] _refine.aniso_B[3][3] _refine.aniso_B[1][2] _refine.aniso_B[1][3] _refine.aniso_B[2][3] _refine.solvent_model_details _refine.solvent_model_param_ksol _refine.solvent_model_param_bsol _refine.pdbx_ls_cross_valid_method _refine.details _refine.pdbx_starting_model _refine.pdbx_method_to_determine_struct _refine.pdbx_isotropic_thermal_model _refine.pdbx_stereochemistry_target_values _refine.pdbx_stereochem_target_val_spec_case _refine.pdbx_R_Free_selection_details _refine.pdbx_overall_ESU_R_Free _refine.ls_redundancy_reflns_obs _refine.correlation_coeff_Fo_to_Fc _refine.correlation_coeff_Fo_to_Fc_free _refine.overall_SU_R_Cruickshank_DPI _refine.overall_SU_R_free _refine.overall_SU_ML _refine.overall_SU_B DRB003 2874 ? 2.000 ? ? ? ? ? 1.000 ? 0.0700000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRB003 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 56 _refine_hist.pdbx_number_atoms_ligand 15 _refine_hist.number_atoms_solvent 9 _refine_hist.number_atoms_total 80 _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 DRB003 _struct.title ;NUCLEIC ACID-MUTAGEN INTERACTIONS: CRYSTAL STRUCTURE OF ADENYLYL-3',5'-URIDINE PLUS 9-AMINOACRIDINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRB003 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'U-RNA, SINGLE STRAND, COMPLEXED WITH DRUG, OPEN' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 2 ? C 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 # 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 A 1 N7 ? ? ? 1_555 A U 2 N3 ? ? A A 1 A U 2 2_656 ? ? ? ? ? ? HOOGSTEEN hydrog2 hydrog ? A A 1 N6 ? ? ? 1_555 A U 2 O4 ? ? A A 1 A U 2 2_656 ? ? ? ? ? ? HOOGSTEEN # _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 DRB003 _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 DRB003 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.075409 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.006704 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.037485 _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] 0.145037 _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 H 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* . A A 1 1 ? 5.115 3.540 4.818 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 4.549 4.815 4.675 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 3.332 4.732 3.798 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 2.618 6.010 3.889 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 3.712 4.543 2.299 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 2.772 3.636 1.662 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 3.503 5.925 1.705 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 8 O O2* . A A 1 1 ? 3.261 6.008 0.322 1.00 10.00 ? ? ? ? ? 1 A A O2* 1 ATOM 9 C C1* . A A 1 1 ? 2.357 6.477 2.546 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 10 N N9 . A A 1 1 ? 2.264 7.912 2.595 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 11 C C8 . A A 1 1 ? 3.276 8.819 2.692 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 12 N N7 . A A 1 1 ? 2.861 10.065 2.677 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 13 C C5 . A A 1 1 ? 1.484 9.972 2.555 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 14 C C6 . A A 1 1 ? 0.485 10.954 2.468 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 15 N N6 . A A 1 1 ? 0.721 12.290 2.477 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 16 N N1 . A A 1 1 ? -0.803 10.535 2.339 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 17 C C2 . A A 1 1 ? -1.028 9.206 2.329 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 18 N N3 . A A 1 1 ? -0.165 8.193 2.413 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 19 C C4 . A A 1 1 ? 1.097 8.651 2.504 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 20 H 'H 9' . A A 1 1 ? 4.636 4.250 2.224 1.00 10.00 ? ? ? ? ? 1 A A 'H 9' 1 ATOM 21 H 'H 7' . A A 1 1 ? 2.749 4.002 4.114 1.00 10.00 ? ? ? ? ? 1 A A 'H 7' 1 ATOM 22 H '1H 6' . A A 1 1 ? 4.289 5.175 5.547 1.00 10.00 ? ? ? ? ? 1 A A '1H 6' 1 ATOM 23 H '2H 6' . A A 1 1 ? 5.152 5.442 4.285 1.00 10.00 ? ? ? ? ? 1 A A '2H 6' 1 ATOM 24 H 1H2 . A A 1 1 ? -1.943 8.953 2.258 1.00 10.00 ? ? ? ? ? 1 A A 1H2 1 ATOM 25 H 1H1 . A A 1 1 ? 4.291 6.467 1.765 1.00 10.00 ? ? ? ? ? 1 A A 1H1 1 ATOM 26 H 3H1 . A A 1 1 ? 1.523 6.130 2.241 1.00 10.00 ? ? ? ? ? 1 A A 3H1 1 ATOM 27 H 5H1 . A A 1 1 ? 4.225 8.587 2.743 1.00 10.00 ? ? ? ? ? 1 A A 5H1 1 ATOM 28 P P . U A 1 2 ? 3.312 2.505 0.654 1.00 10.00 ? ? ? ? ? 2 U A P 1 ATOM 29 O O1P . U A 1 2 ? 4.759 2.734 0.275 1.00 10.00 ? ? ? ? ? 2 U A O1P 1 ATOM 30 O O2P . U A 1 2 ? 2.213 2.409 -0.366 1.00 10.00 ? ? ? ? ? 2 U A O2P 1 ATOM 31 O O5* . U A 1 2 ? 3.319 1.187 1.534 1.00 10.00 ? ? ? ? ? 2 U A O5* 1 ATOM 32 C C5* . U A 1 2 ? 2.164 0.365 1.670 1.00 10.00 ? ? ? ? ? 2 U A C5* 1 ATOM 33 C C4* . U A 1 2 ? 2.276 -0.467 2.914 1.00 10.00 ? ? ? ? ? 2 U A C4* 1 ATOM 34 O O4* . U A 1 2 ? 3.494 -1.240 2.849 1.00 10.00 ? ? ? ? ? 2 U A O4* 1 ATOM 35 C C3* . U A 1 2 ? 2.328 0.317 4.213 1.00 10.00 ? ? ? ? ? 2 U A C3* 1 ATOM 36 O O3* . U A 1 2 ? 1.054 0.656 4.677 1.00 10.00 ? ? ? ? ? 2 U A O3* 1 ATOM 37 C C2* . U A 1 2 ? 3.133 -0.608 5.165 1.00 10.00 ? ? ? ? ? 2 U A C2* 1 ATOM 38 O O2* . U A 1 2 ? 2.299 -1.555 5.836 1.00 10.00 ? ? ? ? ? 2 U A O2* 1 ATOM 39 C C1* . U A 1 2 ? 4.074 -1.377 4.149 1.00 10.00 ? ? ? ? ? 2 U A C1* 1 ATOM 40 N N1 . U A 1 2 ? 5.444 -0.902 4.127 1.00 10.00 ? ? ? ? ? 2 U A N1 1 ATOM 41 C C2 . U A 1 2 ? 6.455 -1.849 4.164 1.00 10.00 ? ? ? ? ? 2 U A C2 1 ATOM 42 O O2 . U A 1 2 ? 6.261 -3.047 4.211 1.00 10.00 ? ? ? ? ? 2 U A O2 1 ATOM 43 N N3 . U A 1 2 ? 7.734 -1.313 4.177 1.00 10.00 ? ? ? ? ? 2 U A N3 1 ATOM 44 C C4 . U A 1 2 ? 8.111 0.021 4.143 1.00 10.00 ? ? ? ? ? 2 U A C4 1 ATOM 45 O O4 . U A 1 2 ? 9.285 0.320 4.153 1.00 10.00 ? ? ? ? ? 2 U A O4 1 ATOM 46 C C5 . U A 1 2 ? 7.000 0.934 4.035 1.00 10.00 ? ? ? ? ? 2 U A C5 1 ATOM 47 C C6 . U A 1 2 ? 5.732 0.448 4.020 1.00 10.00 ? ? ? ? ? 2 U A C6 1 ATOM 48 H 'H 8' . U A 1 2 ? 2.831 1.110 4.071 1.00 10.00 ? ? ? ? ? 2 U A 'H 8' 1 ATOM 49 H 'H 6' . U A 1 2 ? 1.535 -1.051 2.881 1.00 10.00 ? ? ? ? ? 2 U A 'H 6' 1 ATOM 50 H '1H 5' . U A 1 2 ? 2.057 -0.187 0.888 1.00 10.00 ? ? ? ? ? 2 U A '1H 5' 1 ATOM 51 H '2H 5' . U A 1 2 ? 1.370 0.920 1.729 1.00 10.00 ? ? ? ? ? 2 U A '2H 5' 1 ATOM 52 H 0H2 . U A 1 2 ? 5.004 1.056 3.921 1.00 10.00 ? ? ? ? ? 2 U A 0H2 1 ATOM 53 H 0H1 . U A 1 2 ? 3.660 -0.123 5.798 1.00 10.00 ? ? ? ? ? 2 U A 0H1 1 ATOM 54 H 2H1 . U A 1 2 ? 4.127 -2.300 4.386 1.00 10.00 ? ? ? ? ? 2 U A 2H1 1 ATOM 55 H 6H1 . U A 1 2 ? 8.434 -1.905 4.165 1.00 10.00 ? ? ? ? ? 2 U A 6H1 1 ATOM 56 H 9H1 . U A 1 2 ? 7.133 1.870 3.998 1.00 10.00 ? ? ? ? ? 2 U A 9H1 1 HETATM 57 C C1 . AA B 2 . ? 5.658 10.788 6.123 1.00 10.00 ? ? ? ? ? 3 AA ? C1 1 HETATM 58 C C2 . AA B 2 . ? 6.369 11.935 6.137 1.00 10.00 ? ? ? ? ? 3 AA ? C2 1 HETATM 59 C C3 . AA B 2 . ? 5.760 13.181 6.164 1.00 10.00 ? ? ? ? ? 3 AA ? C3 1 HETATM 60 C C4 . AA B 2 . ? 4.402 13.258 6.179 1.00 10.00 ? ? ? ? ? 3 AA ? C4 1 HETATM 61 C C5 . AA B 2 . ? 0.022 11.292 5.985 1.00 10.00 ? ? ? ? ? 3 AA ? C5 1 HETATM 62 C C6 . AA B 2 . ? -0.756 10.167 5.908 1.00 10.00 ? ? ? ? ? 3 AA ? C6 1 HETATM 63 C C7 . AA B 2 . ? -0.245 8.921 5.849 1.00 10.00 ? ? ? ? ? 3 AA ? C7 1 HETATM 64 C C8 . AA B 2 . ? 1.109 8.697 5.917 1.00 10.00 ? ? ? ? ? 3 AA ? C8 1 HETATM 65 C C9 . AA B 2 . ? 3.421 9.622 6.103 1.00 10.00 ? ? ? ? ? 3 AA ? C9 1 HETATM 66 N N10 . AA B 2 . ? 2.228 12.199 6.130 1.00 10.00 ? ? ? ? ? 3 AA ? N10 1 HETATM 67 C C11 . AA B 2 . ? 1.515 11.098 6.051 1.00 10.00 ? ? ? ? ? 3 AA ? C11 1 HETATM 68 C C12 . AA B 2 . ? 1.987 9.801 6.035 1.00 10.00 ? ? ? ? ? 3 AA ? C12 1 HETATM 69 C C13 . AA B 2 . ? 4.223 10.810 6.134 1.00 10.00 ? ? ? ? ? 3 AA ? C13 1 HETATM 70 C C14 . AA B 2 . ? 3.595 12.087 6.129 1.00 10.00 ? ? ? ? ? 3 AA ? C14 1 HETATM 71 N N9 . AA B 2 . ? 3.976 8.419 6.183 1.00 10.00 ? ? ? ? ? 3 AA ? N9 1 HETATM 72 O O . HOH C 3 . ? 0.356 4.855 6.284 1.00 10.00 ? ? ? ? ? 4 HOH ? O 1 HETATM 73 O O . HOH C 3 . ? 11.711 1.342 0.664 1.00 10.00 ? ? ? ? ? 5 HOH ? O 1 HETATM 74 O O . HOH C 3 . ? 7.186 3.871 0.998 1.00 10.00 ? ? ? ? ? 6 HOH ? O 1 HETATM 75 O O . HOH C 3 . ? 8.917 9.313 6.550 1.00 10.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 76 O O . HOH C 3 . ? 7.210 7.299 -0.458 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 77 O O . HOH C 3 . ? 12.742 2.905 2.812 1.00 10.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 78 O O . HOH C 3 . ? 6.547 7.632 3.367 1.00 10.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 79 O O . HOH C 3 . ? 10.663 2.508 4.915 1.00 10.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 80 O O . HOH C 3 . ? 12.310 5.666 3.877 1.00 10.00 ? ? ? ? ? 12 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 A 1 1 1 A A A A 1 2 U 2 2 2 U U A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR anisotropic 'ALL WATERS' TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text STACKING #