data_URC002 # _entry.id URC002 # _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 URC002 _database.code_CSD APAPAD10 # loop_ _database_2.database_id _database_2.database_code NDB URC002 RCSB URC002 # 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 'Suck, D.' 'Manor, P.C.' 'Saenger, W.' # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher primary ;The Structure of a Trinucleoside Diphosphate: Adenylyl-(3',5')-Adenylyl-(3',5')-Adenosine Hexahydrate ; 'Acta Crystallogr.,Sect.B' 32 1727 1737 1976 ASBSDK DK 0108-7681 0622 ? 1 ;X-Ray Study of Helix, Loop and Base Pair Stacking in Trinucleoside Diphosphate ApApA ; 'Nature New Biol.' 246 161 165 1973 NNBYA7 UK 0369-4887 0192 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Suck, D.' primary 'Manor, P.C.' primary 'Saenger, W.' 1 'Suck, D.' 1 'Manor, P.C.' 1 'Germain, G.' 1 'Schwalbe, C.H.' 1 'Weimann, G.' 1 'Saenger, W.' # _cell.entry_id URC002 _cell.length_a 14.155 _cell.length_b 14.155 _cell.length_c 44.000 _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 URC002 _symmetry.space_group_name_H-M 'P 41 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 ;RNA (5'-R(*AP*AP*A)-3') ; 942.668 1 ? 2 water nat water 18.015 8 ? # _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 A 1 3 A # 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 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id URC002 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.5530 _exptl_crystal.density_Matthews ? _exptl_crystal.density_percent_sol ? _exptl_crystal.description ? # _exptl_crystal_grow_comp.crystal_id 1 _exptl_crystal_grow_comp.id 1 _exptl_crystal_grow_comp.sol_id 1 _exptl_crystal_grow_comp.name 'WATER (ACIDIC)' _exptl_crystal_grow_comp.volume 1 _exptl_crystal_grow_comp.conc 2 _exptl_crystal_grow_comp.details 3 # _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 STOE _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 0.7100 # _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 URC002 ? ? ? 0.950 3260 ? ? ? ? ? ? ? ? URC002 ? 3.000 ? ? 3210 ? ? ? ? ? ? ? ? # _computing.entry_id URC002 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _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 URC002 3210 ? ? 3.000 ? ? ? ? 0.950 ? 0.0640000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? URC002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? URC002 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 87 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 8 _refine_hist.number_atoms_total 95 _refine_hist.d_res_high 0.950 _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 URC002 _struct.title ;THE STRUCTURE OF A TRINUCLEOSIDE DIPHOSPHATE: ADENYLYL-(3',5')-ADENYLYL-(3',5')-ADENOSINE HEXAHYDRATE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id URC002 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'U-RNA, SINGLE STRAND, HELIX, CLOSED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 2 ? # _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 # 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 2 N7 ? ? ? 1_555 A A 3 N6 ? ? A A 2 A A 3 7_555 ? ? ? ? ? ? 'A-A MISPAIR' hydrog2 hydrog ? A A 2 N6 ? ? ? 1_555 A A 3 N7 ? ? A A 2 A A 3 7_555 ? ? ? ? ? ? 'A-A MISPAIR' hydrog3 hydrog ? A A 3 N7 ? ? ? 1_555 A A 2 N6 ? ? A A 3 A A 2 7_555 ? ? ? ? ? ? 'A-A MISPAIR' hydrog4 hydrog ? A A 3 N6 ? ? ? 1_555 A A 2 N7 ? ? A A 3 A A 2 7_555 ? ? ? ? ? ? 'A-A MISPAIR' # _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 ? # _database_PDB_matrix.entry_id URC002 _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 URC002 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.070646 _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] 0.070646 _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] 0.022727 _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 ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'THIS WATER MOLECULE IS DISORDERED.' # 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 ? 5.862 6.166 4.739 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 5.043 6.687 5.729 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 5.587 7.993 6.288 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 6.855 7.770 6.926 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 5.917 9.085 5.240 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 4.724 9.775 4.888 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 6.930 9.930 5.993 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 8 O O2* . A A 1 1 ? 6.223 10.667 7.018 1.00 10.00 ? ? ? ? ? 1 A A O2* 1 ATOM 9 C C1* . A A 1 1 ? 7.697 8.854 6.688 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 10 N N9 . A A 1 1 ? 8.823 8.363 5.848 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 11 C C8 . A A 1 1 ? 8.952 7.161 5.267 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 12 N N7 . A A 1 1 ? 10.142 7.014 4.682 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 13 C C5 . A A 1 1 ? 10.749 8.213 4.981 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 14 C C6 . A A 1 1 ? 12.127 8.629 4.695 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 15 N N6 . A A 1 1 ? 12.980 7.915 4.048 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 16 N N1 . A A 1 1 ? 12.398 9.852 5.117 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 17 C C2 . A A 1 1 ? 11.545 10.589 5.817 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 18 N N3 . A A 1 1 ? 10.281 10.305 6.129 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 19 C C4 . A A 1 1 ? 10.010 9.046 5.667 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 20 H 1H5* . A A 1 1 ? 4.926 6.016 6.468 1.00 5.77 ? ? ? ? ? 1 A A 1H5* 1 ATOM 21 H 2H5* . A A 1 1 ? 4.091 6.837 5.368 1.00 5.77 ? ? ? ? ? 1 A A 2H5* 1 ATOM 22 H H4* . A A 1 1 ? 4.912 8.380 6.952 1.00 5.23 ? ? ? ? ? 1 A A H4* 1 ATOM 23 H H3* . A A 1 1 ? 6.341 8.663 4.400 1.00 3.39 ? ? ? ? ? 1 A A H3* 1 ATOM 24 H H2* . A A 1 1 ? 7.516 10.545 5.368 1.00 5.08 ? ? ? ? ? 1 A A H2* 1 ATOM 25 H H1* . A A 1 1 ? 8.097 9.201 7.524 1.00 5.31 ? ? ? ? ? 1 A A H1* 1 ATOM 26 H H8 . A A 1 1 ? 8.309 6.370 5.280 1.00 4.49 ? ? ? ? ? 1 A A H8 1 ATOM 27 H H2 . A A 1 1 ? 11.933 11.494 6.160 1.00 8.96 ? ? ? ? ? 1 A A H2 1 ATOM 28 P P . A A 1 2 ? 4.422 10.138 3.344 1.00 10.00 ? ? ? ? ? 2 A A P 1 ATOM 29 O O1P . A A 1 2 ? 2.978 10.528 3.353 1.00 10.00 ? ? ? ? ? 2 A A O1P 1 ATOM 30 O O2P . A A 1 2 ? 4.881 9.076 2.433 1.00 10.00 ? ? ? ? ? 2 A A O2P 1 ATOM 31 O O5* . A A 1 2 ? 5.355 11.385 3.018 1.00 10.00 ? ? ? ? ? 2 A A O5* 1 ATOM 32 C C5* . A A 1 2 ? 5.157 12.635 3.744 1.00 10.00 ? ? ? ? ? 2 A A C5* 1 ATOM 33 C C4* . A A 1 2 ? 6.392 13.480 3.617 1.00 10.00 ? ? ? ? ? 2 A A C4* 1 ATOM 34 O O4* . A A 1 2 ? 7.513 12.796 4.224 1.00 10.00 ? ? ? ? ? 2 A A O4* 1 ATOM 35 C C3* . A A 1 2 ? 6.891 13.818 2.226 1.00 10.00 ? ? ? ? ? 2 A A C3* 1 ATOM 36 O O3* . A A 1 2 ? 6.143 14.917 1.685 1.00 10.00 ? ? ? ? ? 2 A A O3* 1 ATOM 37 C C2* . A A 1 2 ? 8.350 14.183 2.499 1.00 10.00 ? ? ? ? ? 2 A A C2* 1 ATOM 38 O O2* . A A 1 2 ? 8.443 15.447 3.137 1.00 10.00 ? ? ? ? ? 2 A A O2* 1 ATOM 39 C C1* . A A 1 2 ? 8.700 13.158 3.546 1.00 10.00 ? ? ? ? ? 2 A A C1* 1 ATOM 40 N N9 . A A 1 2 ? 9.255 11.928 2.922 1.00 10.00 ? ? ? ? ? 2 A A N9 1 ATOM 41 C C8 . A A 1 2 ? 8.569 10.826 2.504 1.00 10.00 ? ? ? ? ? 2 A A C8 1 ATOM 42 N N7 . A A 1 2 ? 9.345 9.935 1.932 1.00 10.00 ? ? ? ? ? 2 A A N7 1 ATOM 43 C C5 . A A 1 2 ? 10.613 10.513 1.962 1.00 10.00 ? ? ? ? ? 2 A A C5 1 ATOM 44 C C6 . A A 1 2 ? 11.866 10.070 1.505 1.00 10.00 ? ? ? ? ? 2 A A C6 1 ATOM 45 N N6 . A A 1 2 ? 12.060 8.875 0.889 1.00 10.00 ? ? ? ? ? 2 A A N6 1 ATOM 46 N N1 . A A 1 2 ? 12.925 10.906 1.707 1.00 10.00 ? ? ? ? ? 2 A A N1 1 ATOM 47 C C2 . A A 1 2 ? 12.744 12.078 2.350 1.00 10.00 ? ? ? ? ? 2 A A C2 1 ATOM 48 N N3 . A A 1 2 ? 11.583 12.582 2.816 1.00 10.00 ? ? ? ? ? 2 A A N3 1 ATOM 49 C C4 . A A 1 2 ? 10.568 11.739 2.592 1.00 10.00 ? ? ? ? ? 2 A A C4 1 ATOM 50 H 1H5* . A A 1 2 ? 4.968 12.442 4.708 1.00 2.69 ? ? ? ? ? 2 A A 1H5* 1 ATOM 51 H 2H5* . A A 1 2 ? 4.374 13.150 3.388 1.00 2.68 ? ? ? ? ? 2 A A 2H5* 1 ATOM 52 H H4* . A A 1 2 ? 6.242 14.325 4.136 1.00 3.09 ? ? ? ? ? 2 A A H4* 1 ATOM 53 H H3* . A A 1 2 ? 6.837 12.994 1.628 1.00 2.21 ? ? ? ? ? 2 A A H3* 1 ATOM 54 H H2* . A A 1 2 ? 8.946 14.098 1.672 1.00 2.37 ? ? ? ? ? 2 A A H2* 1 ATOM 55 H H1* . A A 1 2 ? 9.371 13.560 4.224 1.00 3.13 ? ? ? ? ? 2 A A H1* 1 ATOM 56 H H8 . A A 1 2 ? 7.573 10.701 2.640 1.00 2.52 ? ? ? ? ? 2 A A H8 1 ATOM 57 H H2 . A A 1 2 ? 13.603 12.640 2.464 1.00 3.79 ? ? ? ? ? 2 A A H2 1 ATOM 58 P P . A A 1 3 ? 5.968 14.990 0.084 1.00 10.00 ? ? ? ? ? 3 A A P 1 ATOM 59 O O1P . A A 1 3 ? 7.208 14.502 -0.537 1.00 10.00 ? ? ? ? ? 3 A A O1P 1 ATOM 60 O O2P . A A 1 3 ? 5.461 16.365 -0.180 1.00 10.00 ? ? ? ? ? 3 A A O2P 1 ATOM 61 O O5* . A A 1 3 ? 4.847 13.913 -0.229 1.00 10.00 ? ? ? ? ? 3 A A O5* 1 ATOM 62 C C5* . A A 1 3 ? 3.435 14.284 -0.299 1.00 10.00 ? ? ? ? ? 3 A A C5* 1 ATOM 63 C C4* . A A 1 3 ? 2.613 13.024 -0.405 1.00 10.00 ? ? ? ? ? 3 A A C4* 1 ATOM 64 O O4* . A A 1 3 ? 3.050 12.270 -1.584 1.00 10.00 ? ? ? ? ? 3 A A O4* 1 ATOM 65 C C3* . A A 1 3 ? 2.685 12.040 0.704 1.00 10.00 ? ? ? ? ? 3 A A C3* 1 ATOM 66 O O3* . A A 1 3 ? 1.893 12.430 1.813 1.00 10.00 ? ? ? ? ? 3 A A O3* 1 ATOM 67 C C2* . A A 1 3 ? 2.268 10.728 0.035 1.00 10.00 ? ? ? ? ? 3 A A C2* 1 ATOM 68 O O2* . A A 1 3 ? 0.872 10.715 -0.211 1.00 10.00 ? ? ? ? ? 3 A A O2* 1 ATOM 69 C C1* . A A 1 3 ? 2.943 10.891 -1.311 1.00 10.00 ? ? ? ? ? 3 A A C1* 1 ATOM 70 N N9 . A A 1 3 ? 4.320 10.305 -1.311 1.00 10.00 ? ? ? ? ? 3 A A N9 1 ATOM 71 C C8 . A A 1 3 ? 5.520 10.923 -1.034 1.00 10.00 ? ? ? ? ? 3 A A C8 1 ATOM 72 N N7 . A A 1 3 ? 6.538 10.129 -1.109 1.00 10.00 ? ? ? ? ? 3 A A N7 1 ATOM 73 C C5 . A A 1 3 ? 5.990 8.909 -1.399 1.00 10.00 ? ? ? ? ? 3 A A C5 1 ATOM 74 C C6 . A A 1 3 ? 6.578 7.651 -1.610 1.00 10.00 ? ? ? ? ? 3 A A C6 1 ATOM 75 N N6 . A A 1 3 ? 7.867 7.385 -1.628 1.00 10.00 ? ? ? ? ? 3 A A N6 1 ATOM 76 N N1 . A A 1 3 ? 5.665 6.625 -1.791 1.00 10.00 ? ? ? ? ? 3 A A N1 1 ATOM 77 C C2 . A A 1 3 ? 4.297 6.835 -1.901 1.00 10.00 ? ? ? ? ? 3 A A C2 1 ATOM 78 N N3 . A A 1 3 ? 3.724 8.003 -1.786 1.00 10.00 ? ? ? ? ? 3 A A N3 1 ATOM 79 C C4 . A A 1 3 ? 4.605 8.993 -1.522 1.00 10.00 ? ? ? ? ? 3 A A C4 1 ATOM 80 H 1H5* . A A 1 3 ? 3.256 14.891 -1.100 1.00 3.60 ? ? ? ? ? 3 A A 1H5* 1 ATOM 81 H H4* . A A 1 3 ? 1.642 13.263 -0.528 1.00 3.50 ? ? ? ? ? 3 A A H4* 1 ATOM 82 H H3* . A A 1 3 ? 3.652 11.989 1.012 1.00 3.76 ? ? ? ? ? 3 A A H3* 1 ATOM 83 H H2* . A A 1 3 ? 2.590 9.908 0.528 1.00 3.53 ? ? ? ? ? 3 A A H2* 1 ATOM 84 H H1* . A A 1 3 ? 2.378 10.475 -2.068 1.00 2.40 ? ? ? ? ? 3 A A H1* 1 ATOM 85 H H8 . A A 1 3 ? 5.605 11.919 -0.792 1.00 3.37 ? ? ? ? ? 3 A A H8 1 ATOM 86 H H2 . A A 1 3 ? 3.694 6.030 -2.112 1.00 3.06 ? ? ? ? ? 3 A A H2 1 ATOM 87 H 9H1 . A A 1 3 ? 6.030 5.676 -1.848 1.00 2.82 ? ? ? ? ? 3 A A 9H1 1 HETATM 88 O O . HOH B 2 . ? 1.308 8.244 2.860 1.00 10.00 ? ? ? ? ? 4 HOH ? O 1 HETATM 89 O O . HOH B 2 . ? 4.121 6.579 1.712 1.00 10.00 ? ? ? ? ? 5 HOH ? O 1 HETATM 90 O O . HOH B 2 . ? 12.713 5.254 3.494 1.00 10.00 ? ? ? ? ? 6 HOH ? O 1 HETATM 91 O O . HOH B 2 . ? 0.958 10.472 5.284 1.00 10.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 92 O O . HOH B 2 . ? 3.566 3.312 1.514 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 93 O O . HOH B 2 . ? 4.237 3.794 3.929 1.00 10.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 94 O O . HOH B 2 . ? 4.583 2.433 3.736 1.00 10.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 95 O O . HOH B 2 . ? 2.161 5.863 3.947 1.00 10.00 ? ? ? ? ? 11 HOH ? O 1 # loop_ _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 1 O O5* ? A A 1 0.1100 -0.0200 0.0000 0.0650 0.0000 0.0089 ? ? ? ? ? ? 1 A A 2 C C5* ? A A 1 0.0600 -0.0130 0.0020 0.0740 0.0090 0.0089 ? ? ? ? ? ? 1 A A 3 C C4* ? A A 1 0.0470 0.0030 0.0010 0.0620 0.0050 0.0063 ? ? ? ? ? ? 1 A A 4 O O4* ? A A 1 0.0670 0.0030 -0.0010 0.0730 0.0070 0.0058 ? ? ? ? ? ? 1 A A 5 C C3* ? A A 1 0.0430 0.0010 -0.0020 0.0530 0.0040 0.0051 ? ? ? ? ? ? 1 A A 6 O O3* ? A A 1 0.0450 0.0120 0.0020 0.0620 0.0040 0.0047 ? ? ? ? ? ? 1 A A 7 C C2* ? A A 1 0.0630 0.0040 -0.0040 0.0590 0.0000 0.0069 ? ? ? ? ? ? 1 A A 8 O O2* ? A A 1 0.1280 0.0260 -0.0060 0.0920 -0.0160 0.0138 ? ? ? ? ? ? 1 A A 9 C C1* ? A A 1 0.0800 -0.0010 -0.0040 0.0680 0.0010 0.0069 ? ? ? ? ? ? 1 A A 10 N N9 ? A A 1 0.0560 -0.0090 -0.0040 0.0690 0.0070 0.0076 ? ? ? ? ? ? 1 A A 11 C C8 ? A A 1 0.0710 0.0120 -0.0030 0.0510 0.0000 0.0069 ? ? ? ? ? ? 1 A A 12 N N7 ? A A 1 0.0810 0.0160 -0.0020 0.0680 0.0010 0.0076 ? ? ? ? ? ? 1 A A 13 C C5 ? A A 1 0.0750 -0.0010 -0.0050 0.0530 0.0040 0.0058 ? ? ? ? ? ? 1 A A 14 C C6 ? A A 1 0.0890 0.0010 0.0000 0.0690 0.0050 0.0051 ? ? ? ? ? ? 1 A A 15 N N6 ? A A 1 0.0750 0.0040 0.0040 0.1270 0.0090 0.0084 ? ? ? ? ? ? 1 A A 16 N N1 ? A A 1 0.0850 -0.0010 0.0010 0.0620 0.0020 0.0078 ? ? ? ? ? ? 1 A A 17 C C2 ? A A 1 0.1280 -0.0350 -0.0040 0.0660 0.0060 0.0093 ? ? ? ? ? ? 1 A A 18 N N3 ? A A 1 0.0870 -0.0220 -0.0020 0.0740 0.0030 0.0089 ? ? ? ? ? ? 1 A A 19 C C4 ? A A 1 0.0850 0.0060 -0.0050 0.0580 0.0020 0.0056 ? ? ? ? ? ? 1 A A 28 P P ? A A 2 0.0280 -0.0010 0.0000 0.0320 0.0010 0.0047 ? ? ? ? ? ? 2 A A 29 O O1P ? A A 2 0.0300 -0.0020 0.0000 0.0470 0.0020 0.0070 ? ? ? ? ? ? 2 A A 30 O O2P ? A A 2 0.0430 -0.0010 -0.0010 0.0400 0.0000 0.0061 ? ? ? ? ? ? 2 A A 31 O O5* ? A A 2 0.0360 -0.0090 0.0010 0.0330 0.0000 0.0044 ? ? ? ? ? ? 2 A A 32 C C5* ? A A 2 0.0290 0.0000 0.0030 0.0370 -0.0010 0.0062 ? ? ? ? ? ? 2 A A 33 C C4* ? A A 2 0.0340 0.0050 0.0000 0.0240 -0.0010 0.0057 ? ? ? ? ? ? 2 A A 34 O O4* ? A A 2 0.0340 0.0020 0.0010 0.0320 0.0010 0.0046 ? ? ? ? ? ? 2 A A 35 C C3* ? A A 2 0.0350 0.0030 0.0010 0.0270 0.0010 0.0045 ? ? ? ? ? ? 2 A A 36 O O3* ? A A 2 0.0420 0.0060 0.0000 0.0300 0.0000 0.0052 ? ? ? ? ? ? 2 A A 37 C C2* ? A A 2 0.0320 -0.0020 0.0000 0.0260 -0.0010 0.0057 ? ? ? ? ? ? 2 A A 38 O O2* ? A A 2 0.0500 -0.0100 -0.0010 0.0240 -0.0010 0.0069 ? ? ? ? ? ? 2 A A 39 C C1* ? A A 2 0.0330 -0.0040 0.0000 0.0240 0.0000 0.0058 ? ? ? ? ? ? 2 A A 40 N N9 ? A A 2 0.0300 0.0000 0.0020 0.0280 -0.0030 0.0045 ? ? ? ? ? ? 2 A A 41 C C8 ? A A 2 0.0280 0.0020 0.0020 0.0350 0.0000 0.0063 ? ? ? ? ? ? 2 A A 42 N N7 ? A A 2 0.0330 0.0020 0.0010 0.0320 -0.0020 0.0063 ? ? ? ? ? ? 2 A A 43 C C5 ? A A 2 0.0230 0.0040 0.0000 0.0270 0.0010 0.0057 ? ? ? ? ? ? 2 A A 44 C C6 ? A A 2 0.0310 -0.0030 -0.0010 0.0320 0.0000 0.0063 ? ? ? ? ? ? 2 A A 45 N N6 ? A A 2 0.0370 0.0090 0.0010 0.0410 -0.0020 0.0066 ? ? ? ? ? ? 2 A A 46 N N1 ? A A 2 0.0350 0.0020 0.0020 0.0450 -0.0010 0.0081 ? ? ? ? ? ? 2 A A 47 C C2 ? A A 2 0.0420 -0.0130 0.0020 0.0500 -0.0030 0.0069 ? ? ? ? ? ? 2 A A 48 N N3 ? A A 2 0.0270 0.0000 0.0000 0.0440 -0.0010 0.0067 ? ? ? ? ? ? 2 A A 49 C C4 ? A A 2 0.0270 0.0020 0.0010 0.0310 0.0010 0.0052 ? ? ? ? ? ? 2 A A 58 P P ? A A 3 0.0470 0.0040 0.0000 0.0250 0.0000 0.0050 ? ? ? ? ? ? 3 A A 59 O O1P ? A A 3 0.0640 0.0080 0.0050 0.0550 0.0030 0.0056 ? ? ? ? ? ? 3 A A 60 O O2P ? A A 3 0.0650 0.0020 -0.0020 0.0310 0.0030 0.0072 ? ? ? ? ? ? 3 A A 61 O O5* ? A A 3 0.0580 0.0050 -0.0070 0.0290 0.0000 0.0079 ? ? ? ? ? ? 3 A A 62 C C5* ? A A 3 0.0540 0.0070 -0.0030 0.0410 -0.0020 0.0066 ? ? ? ? ? ? 3 A A 63 C C4* ? A A 3 0.0490 0.0180 -0.0020 0.0350 -0.0020 0.0054 ? ? ? ? ? ? 3 A A 64 O O4* ? A A 3 0.0490 0.0110 -0.0030 0.0360 0.0000 0.0056 ? ? ? ? ? ? 3 A A 65 C C3* ? A A 3 0.0410 0.0050 -0.0010 0.0480 -0.0040 0.0043 ? ? ? ? ? ? 3 A A 66 O O3* ? A A 3 0.0440 0.0090 0.0010 0.0670 -0.0060 0.0060 ? ? ? ? ? ? 3 A A 67 C C2* ? A A 3 0.0280 -0.0020 0.0010 0.0580 -0.0020 0.0052 ? ? ? ? ? ? 3 A A 68 O O2* ? A A 3 0.0390 -0.0110 0.0020 0.0950 -0.0120 0.0086 ? ? ? ? ? ? 3 A A 69 C C1* ? A A 3 0.0250 0.0050 -0.0020 0.0360 -0.0010 0.0064 ? ? ? ? ? ? 3 A A 70 N N9 ? A A 3 0.0220 0.0000 0.0010 0.0370 -0.0010 0.0056 ? ? ? ? ? ? 3 A A 71 C C8 ? A A 3 0.0370 -0.0020 -0.0010 0.0340 -0.0030 0.0076 ? ? ? ? ? ? 3 A A 72 N N7 ? A A 3 0.0240 0.0000 0.0010 0.0390 -0.0010 0.0068 ? ? ? ? ? ? 3 A A 73 C C5 ? A A 3 0.0260 0.0010 0.0000 0.0300 -0.0010 0.0053 ? ? ? ? ? ? 3 A A 74 C C6 ? A A 3 0.0350 -0.0070 0.0000 0.0390 0.0010 0.0050 ? ? ? ? ? ? 3 A A 75 N N6 ? A A 3 0.0270 0.0090 0.0010 0.0390 0.0000 0.0064 ? ? ? ? ? ? 3 A A 76 N N1 ? A A 3 0.0300 -0.0010 0.0010 0.0330 -0.0010 0.0075 ? ? ? ? ? ? 3 A A 77 C C2 ? A A 3 0.0270 -0.0050 0.0010 0.0380 0.0020 0.0089 ? ? ? ? ? ? 3 A A 78 N N3 ? A A 3 0.0270 -0.0020 0.0010 0.0310 0.0000 0.0091 ? ? ? ? ? ? 3 A A 79 C C4 ? A A 3 0.0400 0.0040 0.0010 0.0300 0.0000 0.0051 ? ? ? ? ? ? 3 A A 88 O O ? HOH B . 0.0840 -0.0320 0.0010 0.1110 -0.0030 0.0100 ? ? ? ? ? ? 4 HOH ? 89 O O ? HOH B . 0.0490 0.0170 -0.0120 0.0620 -0.0150 0.0190 ? ? ? ? ? ? 5 HOH ? 90 O O ? HOH B . 0.1790 0.0020 -0.0130 0.1250 -0.0040 0.0123 ? ? ? ? ? ? 6 HOH ? 91 O O ? HOH B . 0.1190 -0.0650 0.0150 0.1940 -0.0100 0.0137 ? ? ? ? ? ? 7 HOH ? 92 O O ? HOH B . 0.0620 0.0110 -0.0030 0.0950 -0.0100 0.0198 ? ? ? ? ? ? 8 HOH ? 93 O O ? HOH B . 0.0860 -0.0390 0.0190 0.1210 -0.0020 0.0127 ? ? ? ? ? ? 9 HOH ? 94 O O ? HOH B . 0.0690 -0.0490 0.0040 0.1110 -0.0020 0.0208 ? ? ? ? ? ? 10 HOH ? 95 O O ? HOH B . 0.1000 -0.0450 0.0000 0.1190 0.0070 0.0086 ? ? ? ? ? ? 11 HOH ? # _database_PDB_remark.id 1 _database_PDB_remark.text 'THE ANISOTROPIC BETA VALUES ARE MULTIPLIED BY 10^5' # 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 A 2 2 2 A A A A 1 3 A 3 3 3 A A A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR anisotropic 'HYDROGEN ATOMS' TR isotropic 'ALL WATERS' TR anisotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'HYDROGEN ATOMS' fix 'ALL WATERS' ref #