data_UDBP19 # _entry.id UDBP19 # _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 UDBP19 _database.code_CSD BUYGEH # loop_ _database_2.database_id _database_2.database_code NDB UDBP19 RCSB UDBP19 # 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 1993-03-31 1993-03-31 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Chacko, K.K.' 'Lindner, K.' 'Saenger, W.' 'Miller, P.S.' # _citation.id primary _citation.title ;Molecular Structure of Deoxyadenylyl-3'-Methylphosphonate-5'-Thymidine Dihydrate, (d-ApT*2H2O), a Nucleoside Monophosphate with Neutral Phosphodiester Backbone. An X-Ray Crystal Study ; _citation.journal_abbrev 'Nucleic Acids Res.' _citation.journal_volume 11 _citation.page_first 2801 _citation.page_last 2814 _citation.year 1983 _citation.journal_id_ASTM NARHAD _citation.country UK _citation.journal_id_ISSN 0305-1048 _citation.journal_id_CSD 0389 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Chacko, K.K.' primary 'Lindner, K.' primary 'Saenger, W.' primary 'Miller, P.S.' # _cell.entry_id UDBP19 _cell.length_a 9.629 _cell.length_b 20.884 _cell.length_c 14.173 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id UDBP19 _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(*AP(CH3)*T)-3') ; 588.447 1 ? 2 non-polymer syn 'METHYL GROUP' 15.035 1 ? 3 water nat water 18.015 5 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 A 1 2 +T # 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 +T 'DNA linking' y 'THYMIDINE-5'-MONOPHOSPHATE' ? 'C10 H15 N2 O8 P1' 322.211 CH3 non-polymer . 'METHYL GROUP' ? 'C1 H3' 15.035 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id UDBP19 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol ? _exptl_crystal.density_Matthews ? _exptl_crystal.description ? # loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 WATER 1 2 3 1 2 1 ETHANOL 4 5 6 # _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 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 UDBP19 _reflns.observed_criterion_sigma_I 3.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 0.900 _reflns.number_obs 2176 _reflns.number_all 2353 _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 ? # 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 UDBP19 2176 ? 3.000 ? ? ? ? ? 0.900 ? 0.1050000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDBP19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDBP19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDBP19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDBP19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 60 _refine_hist.pdbx_number_atoms_ligand 1 _refine_hist.number_atoms_solvent 5 _refine_hist.number_atoms_total 66 _refine_hist.d_res_high 0.900 _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 UDBP19 _struct.title ;MOLECULAR STRUCTURE OF DEOXYADENYLYL-3'-METHYLPHOSPHONATE-5'-THYMIDINE DIHYDRATE, (D-APT*2H2O), A NUCLEOSIDE MONOPHOSPHATE WITH NEUTRAL PHOSPHODIESTER BACKBONE. AN X-RAY CRYSTAL STUDY ; _struct.pdbx_model_details ? # _struct_keywords.entry_id UDBP19 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, SINGLE STRAND, MODIFIED, 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 covale1 covale ? B CH3 . C ? ? ? 1_555 A +T 2 P ? ? A CH3 2 A +T 2 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A A 1 N7 ? ? ? 1_555 A +T 2 N3 ? ? A A 1 A +T 2 3_656 ? ? ? ? ? ? 'REVERSED HOOGSTEEN' hydrog2 hydrog ? A A 1 N6 ? ? ? 1_555 A +T 2 O2 ? ? A A 1 A +T 2 3_656 ? ? ? ? ? ? 'REVERSED HOOGSTEEN' covale_phosphate1 covale_phosphate ? B CH3 . C ? ? ? 1_555 A +T 2 P ? ? A CH3 2 A +T 2 1_555 ? ? ? ? ? ? ? modres1 modres ? A +T 2 ? ? ? T 1_555 ? ? ? ? ? ? A +T 2 ? ? ? 1_555 ? ? ? ? ? ? 'THYMINE MODIFIED WITH CH3' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? covale_phosphate ? ? modres ? ? # _database_PDB_matrix.entry_id UDBP19 _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 UDBP19 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.103853 _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] 0.047884 _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] 0.070557 _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 ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text ;ATOMS O3* AND C2* OF THE THYMINE SUGAR, AND THE TWO WATER MOLECULES ARE 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 ? 7.384 18.875 5.262 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 2 C C5* . A A 1 1 ? 7.412 17.507 4.928 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 3 C C4* . A A 1 1 ? 6.014 16.922 5.173 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 4 O O4* . A A 1 1 ? 5.747 16.891 6.646 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 5 C C3* . A A 1 1 ? 4.840 17.705 4.608 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 6 O O3* . A A 1 1 ? 3.840 16.705 4.214 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 7 C C2* . A A 1 1 ? 4.331 18.547 5.777 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 8 C C1* . A A 1 1 ? 4.606 17.682 7.000 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 9 N N9 . A A 1 1 ? 4.887 18.418 8.200 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 10 C C8 . A A 1 1 ? 5.897 19.341 8.393 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 11 N N7 . A A 1 1 ? 6.059 19.669 9.659 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 12 C C5 . A A 1 1 ? 5.151 18.823 10.307 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 13 C C6 . A A 1 1 ? 4.800 18.662 11.704 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 14 N N6 . A A 1 1 ? 5.389 19.293 12.631 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 15 N N1 . A A 1 1 ? 3.885 17.735 11.996 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 16 C C2 . A A 1 1 ? 3.283 17.079 11.015 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 17 N N3 . A A 1 1 ? 3.491 17.119 9.726 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 18 C C4 . A A 1 1 ? 4.428 18.021 9.432 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 19 H 1H5* . A A 1 1 ? 8.176 17.052 5.581 1.00 10.00 ? ? ? ? ? 1 A A 1H5* 1 ATOM 20 H 2H5* . A A 1 1 ? 7.732 17.417 3.893 1.00 10.00 ? ? ? ? ? 1 A A 2H5* 1 ATOM 21 H H4* . A A 1 1 ? 5.991 15.918 4.766 1.00 10.00 ? ? ? ? ? 1 A A H4* 1 ATOM 22 H H3* . A A 1 1 ? 5.158 18.355 3.760 1.00 10.00 ? ? ? ? ? 1 A A H3* 1 ATOM 23 H H1* . A A 1 1 ? 3.705 17.037 7.096 1.00 10.00 ? ? ? ? ? 1 A A H1* 1 ATOM 24 H H8 . A A 1 1 ? 6.496 19.740 7.577 1.00 10.00 ? ? ? ? ? 1 A A H8 1 ATOM 25 H 1H6 . A A 1 1 ? 6.137 20.218 12.610 1.00 10.00 ? ? ? ? ? 1 A A 1H6 1 ATOM 26 H 2H6 . A A 1 1 ? 5.421 19.378 13.660 1.00 10.00 ? ? ? ? ? 1 A A 2H6 1 ATOM 27 H H2 . A A 1 1 ? 2.456 16.417 11.394 1.00 10.00 ? ? ? ? ? 1 A A H2 1 ATOM 28 H 1H2* . A A 1 1 ? 4.973 19.531 5.832 1.00 10.00 ? ? ? ? ? 1 A A 1H2* 1 ATOM 29 H 2H2* . A A 1 1 ? 3.309 18.879 5.618 1.00 10.00 ? ? ? ? ? 1 A A 2H2* 1 ATOM 30 H H5T . A A 1 1 ? 8.522 19.004 5.102 1.00 10.00 ? ? ? ? ? 1 A A H5T 1 ATOM 31 P P . +T A 1 2 ? 2.712 16.991 3.156 1.00 10.00 ? ? ? ? ? 2 +T A P 1 ATOM 32 O O1P . +T A 1 2 ? 2.608 18.393 2.672 1.00 10.00 ? ? ? ? ? 2 +T A O1P 1 ATOM 33 O O5* . +T A 1 2 ? 3.006 16.003 2.042 1.00 10.00 ? ? ? ? ? 2 +T A O5* 1 ATOM 34 C C5* . +T A 1 2 ? 3.899 16.432 0.884 1.00 10.00 ? ? ? ? ? 2 +T A C5* 1 ATOM 35 C C4* . +T A 1 2 ? 4.446 15.095 0.274 1.00 10.00 ? ? ? ? ? 2 +T A C4* 1 ATOM 36 O O4* . +T A 1 2 ? 5.370 14.523 1.125 1.00 10.00 ? ? ? ? ? 2 +T A O4* 1 ATOM 37 C C3* . +T A 1 2 ? 3.412 13.982 -0.098 1.00 10.00 ? ? ? ? ? 2 +T A C3* 1 ATOM 38 O O3* A +T A 1 2 ? 3.847 13.742 -1.551 0.65 10.00 ? ? ? ? ? 2 +T A O3* 1 ATOM 39 O O3* B +T A 1 2 ? 2.764 13.863 -1.352 0.35 10.00 ? ? ? ? ? 2 +T A O3* 1 ATOM 40 C C2* A +T A 1 2 ? 3.678 12.948 0.893 0.65 10.00 ? ? ? ? ? 2 +T A C2* 1 ATOM 41 C C2* B +T A 1 2 ? 4.237 12.739 -0.071 0.35 10.00 ? ? ? ? ? 2 +T A C2* 1 ATOM 42 C C1* . +T A 1 2 ? 5.230 13.115 1.030 1.00 10.00 ? ? ? ? ? 2 +T A C1* 1 ATOM 43 N N1 . +T A 1 2 ? 5.408 12.585 2.443 1.00 10.00 ? ? ? ? ? 2 +T A N1 1 ATOM 44 C C2 . +T A 1 2 ? 6.241 11.540 2.598 1.00 10.00 ? ? ? ? ? 2 +T A C2 1 ATOM 45 O O2 . +T A 1 2 ? 6.747 10.956 1.697 1.00 10.00 ? ? ? ? ? 2 +T A O2 1 ATOM 46 N N3 . +T A 1 2 ? 6.484 11.156 3.912 1.00 10.00 ? ? ? ? ? 2 +T A N3 1 ATOM 47 C C4 . +T A 1 2 ? 5.926 11.770 5.056 1.00 10.00 ? ? ? ? ? 2 +T A C4 1 ATOM 48 O O4 . +T A 1 2 ? 6.297 11.457 6.148 1.00 10.00 ? ? ? ? ? 2 +T A O4 1 ATOM 49 C C5 . +T A 1 2 ? 5.005 12.858 4.823 1.00 10.00 ? ? ? ? ? 2 +T A C5 1 ATOM 50 C C5M . +T A 1 2 ? 4.435 13.556 5.995 1.00 10.00 ? ? ? ? ? 2 +T A C5M 1 ATOM 51 C C6 . +T A 1 2 ? 4.807 13.205 3.539 1.00 10.00 ? ? ? ? ? 2 +T A C6 1 ATOM 52 H 1H5* . +T A 1 2 ? 4.679 17.106 1.178 1.00 10.00 ? ? ? ? ? 2 +T A 1H5* 1 ATOM 53 H 2H5* . +T A 1 2 ? 3.258 16.981 0.086 1.00 10.00 ? ? ? ? ? 2 +T A 2H5* 1 ATOM 54 H H4* . +T A 1 2 ? 4.955 15.421 -0.690 1.00 10.00 ? ? ? ? ? 2 +T A H4* 1 ATOM 55 H H3* . +T A 1 2 ? 2.390 14.406 -0.027 1.00 10.00 ? ? ? ? ? 2 +T A H3* 1 ATOM 56 H 1H2* . +T A 1 2 ? 3.065 13.322 1.670 1.00 10.00 ? ? ? ? ? 2 +T A 1H2* 1 ATOM 57 H 2H2* . +T A 1 2 ? 3.246 12.173 0.309 1.00 10.00 ? ? ? ? ? 2 +T A 2H2* 1 ATOM 58 H H1* . +T A 1 2 ? 5.835 12.551 0.254 1.00 10.00 ? ? ? ? ? 2 +T A H1* 1 ATOM 59 H H3 . +T A 1 2 ? 7.181 10.461 4.116 1.00 10.00 ? ? ? ? ? 2 +T A H3 1 ATOM 60 H H6 . +T A 1 2 ? 4.116 14.076 3.319 1.00 10.00 ? ? ? ? ? 2 +T A H6 1 HETATM 61 C C . CH3 B 2 . ? 1.209 16.292 3.859 1.00 10.00 ? ? ? ? ? 2 CH3 A C 1 HETATM 62 O O . HOH C 3 . ? 0.482 19.435 5.502 0.60 10.00 ? ? ? ? ? 3 HOH ? O 1 HETATM 63 O O . HOH C 3 . ? 3.299 20.097 0.839 0.60 10.00 ? ? ? ? ? 4 HOH ? O 1 HETATM 64 O O . HOH C 3 . ? 6.761 19.499 2.137 0.30 10.00 ? ? ? ? ? 5 HOH ? O 1 HETATM 65 O O . HOH C 3 . ? 5.677 19.284 1.570 0.30 10.00 ? ? ? ? ? 6 HOH ? O 1 HETATM 66 O O . HOH C 3 . ? 0.936 20.577 2.684 0.20 10.00 ? ? ? ? ? 7 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 +T 2 2 2 +T +T A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment O3* TR isotropic C2* TR isotropic 'ALL HYDROGENS' TR isotropic 'ALL OTHER NON-HYDROGEN' TR anisotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment O3* ref C2* ref 'ALL HYDROGENS' fix 'ALL OTHER NON-HYDROGEN' fix 'ALL WATERS' ref #