data_DDB004 # _entry.id DDB004 # _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 DDB004 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DDB004 RCSB DDB004 # 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 1992-08-18 1992-08-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Sherman, S.E.' 'Gibson, D.' 'Wang, A.H.-J.' 'Lippard, S.J.' # 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 ;Crystal and Molecular Structure of Cis-(Pt(NH3)2{d(pGpG)}), the Principal Adduct Formed by cis-Diamminedichloroplatinium(II) with DNA ; J.Am.Chem.Soc. 110 7368 7381 1988 JACSAT US 0002-7863 0004 ? 1 ;X-Ray Structure of the Major Adduct of the Anticancer Drug Cisplatin with DNA: Cis(Pt(NH3)2(d(pGpG))) ; Science 230 412 417 1985 SCIEAS US 0036-8075 0038 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Sherman, S.E.' primary 'Gibson, D.' primary 'Wang, A.H.-J.' primary 'Lippard, S.J.' 1 'Sherman, S.E.' 1 'Gibson, D.' 1 'Wang, A.H.-J.' 1 'Lippard, S.J.' # _cell.entry_id DDB004 _cell.length_a 31.326 _cell.length_b 35.679 _cell.length_c 19.504 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 16 _cell.pdbx_unique_axis ? # _symmetry.entry_id DDB004 _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(*GP*G)-3') ; 645.458 4 ? 2 non-polymer syn CIS-PLATINUM-(NH3)2 229.151 4 ? 3 non-polymer syn GLYCINE 75.067 2 ? 4 water nat water 18.015 26 ? # _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 G 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 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 CPT non-polymer . CIS-PLATINUM-(NH3)2 CIS-DIAMMINE-PLATINUM(II) 'H6 N2 PT1' 229.151 GLY 'L-peptide linking' y GLYCINE ? 'C2 H5 N1 O2' 75.067 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DDB004 _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 'ROOM TEMPERATURE' _exptl_crystal_grow.pH 3.80 _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 GLYCINE_HCL 7 8 9 1 4 1 NACL 10 11 12 1 5 1 MGCL2 13 14 15 1 6 2 WATER 16 17 18 1 7 2 MPD 19 20 21 # _diffrn.id 1 _diffrn.ambient_temp 289.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'NICOLET P3' _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 DDB004 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F 4.000 _reflns.d_resolution_low ? _reflns.d_resolution_high 0.940 _reflns.number_obs 10236 _reflns.number_all 14950 _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 DDB004 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'UNRESTRAINED 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 DDB004 10236 ? ? 4.000 ? ? ? ? 0.940 ? 0.0820000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB004 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB004 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB004 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB004 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 180 _refine_hist.pdbx_number_atoms_ligand 12 _refine_hist.number_atoms_solvent 36 _refine_hist.number_atoms_total 228 _refine_hist.d_res_high 0.940 _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 DDB004 _struct.title ;CRYSTAL AND MOLECULAR STRUCTURE OF CIS-(PT(NH3)2{D(PGPG)}), THE PRINCIPAL ADDUCT FORMED BY CIS-DIAMMINEDICHLOROPLATINIUM(II) WITH DNA ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB004 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, SINGLE STRAND, TETRAMERIC AGGREGATE, 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 1 ? D N 1 ? E N 2 ? F N 2 ? G N 2 ? H N 2 ? I N 3 ? J N 3 ? K 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 1 F 1_555 ? x,y,z 1 G 1_555 ? x,y,z 1 H 1_555 ? x,y,z 1 I 1_555 ? x,y,z 1 J 1_555 ? x,y,z 1 K 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 ? C G 2 N3 ? ? ? 1_555 D G 2 N2 ? ? C G 6 D G 8 2_565 ? ? ? ? ? ? 'G-G MISPAIR' hydrog2 hydrog ? C G 2 N2 ? ? ? 1_555 D G 2 N3 ? ? C G 6 D G 8 2_565 ? ? ? ? ? ? 'G-G MISPAIR' hydrog3 hydrog ? D G 2 N3 ? ? ? 1_555 C G 2 N2 ? ? D G 8 C G 6 2_565 ? ? ? ? ? ? 'G-G MISPAIR' hydrog4 hydrog ? D G 2 N2 ? ? ? 1_555 C G 2 N3 ? ? D G 8 C G 6 2_565 ? ? ? ? ? ? 'G-G 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 ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DDB004 _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 DDB004 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.031922 _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] 0.028028 _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] 0.051272 _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 P C N PT # 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 O3P . G A 1 1 ? 10.588 22.324 0.706 1.00 10.00 ? ? ? ? ? 1 G A O3P 1 ATOM 2 P P . G A 1 1 ? 12.107 22.610 1.149 1.00 10.00 ? ? ? ? ? 1 G A P 1 ATOM 3 O O1P . G A 1 1 ? 12.145 24.026 1.812 1.00 10.00 ? ? ? ? ? 1 G A O1P 1 ATOM 4 O O2P . G A 1 1 ? 12.653 21.532 1.993 1.00 10.00 ? ? ? ? ? 1 G A O2P 1 ATOM 5 O O5* . G A 1 1 ? 12.862 22.738 -0.283 1.00 10.00 ? ? ? ? ? 1 G A O5* 1 ATOM 6 C C5* . G A 1 1 ? 14.172 23.063 -0.254 1.00 10.00 ? ? ? ? ? 1 G A C5* 1 ATOM 7 C C4* . G A 1 1 ? 14.833 22.185 -1.326 1.00 10.00 ? ? ? ? ? 1 G A C4* 1 ATOM 8 O O4* . G A 1 1 ? 14.889 20.879 -0.948 1.00 10.00 ? ? ? ? ? 1 G A O4* 1 ATOM 9 C C3* . G A 1 1 ? 14.228 22.410 -2.656 1.00 10.00 ? ? ? ? ? 1 G A C3* 1 ATOM 10 O O3* . G A 1 1 ? 14.936 23.370 -3.505 1.00 10.00 ? ? ? ? ? 1 G A O3* 1 ATOM 11 C C2* . G A 1 1 ? 14.448 21.033 -3.238 1.00 10.00 ? ? ? ? ? 1 G A C2* 1 ATOM 12 C C1* . G A 1 1 ? 14.394 20.127 -2.026 1.00 10.00 ? ? ? ? ? 1 G A C1* 1 ATOM 13 N N9 . G A 1 1 ? 13.038 19.638 -1.802 1.00 10.00 ? ? ? ? ? 1 G A N9 1 ATOM 14 C C8 . G A 1 1 ? 11.941 20.462 -2.015 1.00 10.00 ? ? ? ? ? 1 G A C8 1 ATOM 15 N N7 . G A 1 1 ? 10.842 19.641 -1.693 1.00 10.00 ? ? ? ? ? 1 G A N7 1 ATOM 16 C C5 . G A 1 1 ? 11.327 18.460 -1.172 1.00 10.00 ? ? ? ? ? 1 G A C5 1 ATOM 17 C C6 . G A 1 1 ? 10.707 17.336 -0.657 1.00 10.00 ? ? ? ? ? 1 G A C6 1 ATOM 18 O O6 . G A 1 1 ? 9.482 17.194 -0.507 1.00 10.00 ? ? ? ? ? 1 G A O6 1 ATOM 19 N N1 . G A 1 1 ? 11.575 16.345 -0.330 1.00 10.00 ? ? ? ? ? 1 G A N1 1 ATOM 20 C C2 . G A 1 1 ? 12.931 16.441 -0.484 1.00 10.00 ? ? ? ? ? 1 G A C2 1 ATOM 21 N N2 . G A 1 1 ? 13.611 15.328 -0.068 1.00 10.00 ? ? ? ? ? 1 G A N2 1 ATOM 22 N N3 . G A 1 1 ? 13.570 17.476 -0.923 1.00 10.00 ? ? ? ? ? 1 G A N3 1 ATOM 23 C C4 . G A 1 1 ? 12.743 18.514 -1.256 1.00 10.00 ? ? ? ? ? 1 G A C4 1 ATOM 24 P P . G A 1 2 ? 14.097 24.365 -4.427 1.00 10.00 ? ? ? ? ? 2 G A P 1 ATOM 25 O O1P . G A 1 2 ? 15.074 25.207 -5.227 1.00 10.00 ? ? ? ? ? 2 G A O1P 1 ATOM 26 O O2P . G A 1 2 ? 13.032 25.072 -3.667 1.00 10.00 ? ? ? ? ? 2 G A O2P 1 ATOM 27 O O5* . G A 1 2 ? 13.310 23.313 -5.420 1.00 10.00 ? ? ? ? ? 2 G A O5* 1 ATOM 28 C C5* . G A 1 2 ? 13.815 22.656 -6.475 1.00 10.00 ? ? ? ? ? 2 G A C5* 1 ATOM 29 C C4* . G A 1 2 ? 12.499 22.471 -7.470 1.00 10.00 ? ? ? ? ? 2 G A C4* 1 ATOM 30 O O4* . G A 1 2 ? 12.239 21.011 -6.633 1.00 10.00 ? ? ? ? ? 2 G A O4* 1 ATOM 31 C C3* . G A 1 2 ? 11.465 23.370 -7.353 1.00 10.00 ? ? ? ? ? 2 G A C3* 1 ATOM 32 O O3* . G A 1 2 ? 11.716 22.795 -9.069 1.00 10.00 ? ? ? ? ? 2 G A O3* 1 ATOM 33 C C2* . G A 1 2 ? 10.397 22.535 -7.158 1.00 10.00 ? ? ? ? ? 2 G A C2* 1 ATOM 34 C C1* . G A 1 2 ? 11.011 21.183 -6.963 1.00 10.00 ? ? ? ? ? 2 G A C1* 1 ATOM 35 N N9 . G A 1 2 ? 10.134 20.537 -5.925 1.00 10.00 ? ? ? ? ? 2 G A N9 1 ATOM 36 C C8 . G A 1 2 ? 9.890 20.986 -4.683 1.00 10.00 ? ? ? ? ? 2 G A C8 1 ATOM 37 N N7 . G A 1 2 ? 9.213 20.105 -3.983 1.00 10.00 ? ? ? ? ? 2 G A N7 1 ATOM 38 C C5 . G A 1 2 ? 9.141 18.874 -4.732 1.00 10.00 ? ? ? ? ? 2 G A C5 1 ATOM 39 C C6 . G A 1 2 ? 8.568 17.654 -4.513 1.00 10.00 ? ? ? ? ? 2 G A C6 1 ATOM 40 O O6 . G A 1 2 ? 7.944 17.258 -3.481 1.00 10.00 ? ? ? ? ? 2 G A O6 1 ATOM 41 N N1 . G A 1 2 ? 8.740 16.833 -5.576 1.00 10.00 ? ? ? ? ? 2 G A N1 1 ATOM 42 C C2 . G A 1 2 ? 9.232 17.169 -6.791 1.00 10.00 ? ? ? ? ? 2 G A C2 1 ATOM 43 N N2 . G A 1 2 ? 9.147 16.230 -7.648 1.00 10.00 ? ? ? ? ? 2 G A N2 1 ATOM 44 N N3 . G A 1 2 ? 9.717 18.421 -7.074 1.00 10.00 ? ? ? ? ? 2 G A N3 1 ATOM 45 C C4 . G A 1 2 ? 9.636 19.210 -5.968 1.00 10.00 ? ? ? ? ? 2 G A C4 1 ATOM 46 O O3P . G B 1 1 ? 10.278 14.018 0.337 1.00 10.00 ? ? ? ? ? 3 G B O3P 1 ATOM 47 P P . G B 1 1 ? 10.889 12.652 0.531 1.00 10.00 ? ? ? ? ? 3 G B P 1 ATOM 48 O O1P . G B 1 1 ? 9.984 11.778 1.439 1.00 10.00 ? ? ? ? ? 3 G B O1P 1 ATOM 49 O O2P . G B 1 1 ? 11.171 11.831 -0.733 1.00 10.00 ? ? ? ? ? 3 G B O2P 1 ATOM 50 O O5* . G B 1 1 ? 12.258 12.998 1.328 1.00 10.00 ? ? ? ? ? 3 G B O5* 1 ATOM 51 C C5* . G B 1 1 ? 13.201 11.985 1.578 1.00 10.00 ? ? ? ? ? 3 G B C5* 1 ATOM 52 C C4* . G B 1 1 ? 13.996 12.316 2.807 1.00 10.00 ? ? ? ? ? 3 G B C4* 1 ATOM 53 O O4* . G B 1 1 ? 14.463 13.690 2.631 1.00 10.00 ? ? ? ? ? 3 G B O4* 1 ATOM 54 C C3* . G B 1 1 ? 13.285 12.202 4.041 1.00 10.00 ? ? ? ? ? 3 G B C3* 1 ATOM 55 O O3* . G B 1 1 ? 13.621 11.003 4.704 1.00 10.00 ? ? ? ? ? 3 G B O3* 1 ATOM 56 C C2* . G B 1 1 ? 13.768 13.440 4.765 1.00 10.00 ? ? ? ? ? 3 G B C2* 1 ATOM 57 C C1* . G B 1 1 ? 14.087 14.421 3.766 1.00 10.00 ? ? ? ? ? 3 G B C1* 1 ATOM 58 N N9 . G B 1 1 ? 12.869 15.246 3.485 1.00 10.00 ? ? ? ? ? 3 G B N9 1 ATOM 59 C C8 . G B 1 1 ? 11.594 14.803 3.669 1.00 10.00 ? ? ? ? ? 3 G B C8 1 ATOM 60 N N7 . G B 1 1 ? 10.776 15.795 3.419 1.00 10.00 ? ? ? ? ? 3 G B N7 1 ATOM 61 C C5 . G B 1 1 ? 11.540 16.933 2.967 1.00 10.00 ? ? ? ? ? 3 G B C5 1 ATOM 62 C C6 . G B 1 1 ? 11.243 18.214 2.434 1.00 10.00 ? ? ? ? ? 3 G B C6 1 ATOM 63 O O6 . G B 1 1 ? 10.128 18.632 2.266 1.00 10.00 ? ? ? ? ? 3 G B O6 1 ATOM 64 N N1 . G B 1 1 ? 12.324 18.956 2.212 1.00 10.00 ? ? ? ? ? 3 G B N1 1 ATOM 65 C C2 . G B 1 1 ? 13.639 18.478 2.366 1.00 10.00 ? ? ? ? ? 3 G B C2 1 ATOM 66 N N2 . G B 1 1 ? 14.554 19.384 2.028 1.00 10.00 ? ? ? ? ? 3 G B N2 1 ATOM 67 N N3 . G B 1 1 ? 13.981 17.269 2.699 1.00 10.00 ? ? ? ? ? 3 G B N3 1 ATOM 68 C C4 . G B 1 1 ? 12.834 16.462 2.965 1.00 10.00 ? ? ? ? ? 3 G B C4 1 ATOM 69 P P . G B 1 2 ? 12.549 10.251 5.527 1.00 10.00 ? ? ? ? ? 4 G B P 1 ATOM 70 O O1P . G B 1 2 ? 13.238 9.095 6.130 1.00 10.00 ? ? ? ? ? 4 G B O1P 1 ATOM 71 O O2P . G B 1 2 ? 11.353 10.154 4.720 1.00 10.00 ? ? ? ? ? 4 G B O2P 1 ATOM 72 O O5* . G B 1 2 ? 12.230 11.382 6.612 0.54 10.00 ? ? ? ? ? 4 G B O5* 1 ATOM 73 C C5* . G B 1 2 ? 13.094 11.560 7.823 1.00 10.00 ? ? ? ? ? 4 G B C5* 1 ATOM 74 C C4* . G B 1 2 ? 11.089 11.917 8.894 0.46 10.00 ? ? ? ? ? 4 G B C4* 1 ATOM 75 O O4* . G B 1 2 ? 11.544 13.476 8.307 1.00 10.00 ? ? ? ? ? 4 G B O4* 1 ATOM 76 C C3* . G B 1 2 ? 9.930 11.346 9.537 1.00 10.00 ? ? ? ? ? 4 G B C3* 1 ATOM 77 O O3* . G B 1 2 ? 10.413 12.099 10.961 1.00 10.00 ? ? ? ? ? 4 G B O3* 1 ATOM 78 C C2* . G B 1 2 ? 9.169 12.909 9.108 1.00 10.00 ? ? ? ? ? 4 G B C2* 1 ATOM 79 C C1* . G B 1 2 ? 10.300 14.004 8.894 1.00 10.00 ? ? ? ? ? 4 G B C1* 1 ATOM 80 N N9 . G B 1 2 ? 9.811 15.003 7.696 1.00 10.00 ? ? ? ? ? 4 G B N9 1 ATOM 81 C C8 . G B 1 2 ? 9.561 14.539 6.436 1.00 10.00 ? ? ? ? ? 4 G B C8 1 ATOM 82 N N7 . G B 1 2 ? 9.125 15.620 5.678 1.00 10.00 ? ? ? ? ? 4 G B N7 1 ATOM 83 C C5 . G B 1 2 ? 9.370 16.783 6.477 1.00 10.00 ? ? ? ? ? 4 G B C5 1 ATOM 84 C C6 . G B 1 2 ? 9.153 18.079 6.222 1.00 10.00 ? ? ? ? ? 4 G B C6 1 ATOM 85 O O6 . G B 1 2 ? 9.175 18.639 5.171 1.00 10.00 ? ? ? ? ? 4 G B O6 1 ATOM 86 N N1 . G B 1 2 ? 9.448 18.824 7.376 1.00 10.00 ? ? ? ? ? 4 G B N1 1 ATOM 87 C C2 . G B 1 2 ? 9.689 18.353 8.660 1.00 10.00 ? ? ? ? ? 4 G B C2 1 ATOM 88 N N2 . G B 1 2 ? 9.874 19.167 9.594 1.00 10.00 ? ? ? ? ? 4 G B N2 1 ATOM 89 N N3 . G B 1 2 ? 9.871 17.094 8.892 1.00 10.00 ? ? ? ? ? 4 G B N3 1 ATOM 90 C C4 . G B 1 2 ? 9.670 16.320 7.841 1.00 10.00 ? ? ? ? ? 4 G B C4 1 ATOM 91 O O3P . G C 1 1 ? 7.966 14.229 -4.835 1.00 10.00 ? ? ? ? ? 5 G C O3P 1 ATOM 92 P P . G C 1 1 ? 8.120 13.101 -5.734 1.00 10.00 ? ? ? ? ? 5 G C P 1 ATOM 93 O O1P . G C 1 1 ? 8.358 13.415 -7.158 1.00 10.00 ? ? ? ? ? 5 G C O1P 1 ATOM 94 O O2P . G C 1 1 ? 9.219 12.092 -5.328 1.00 10.00 ? ? ? ? ? 5 G C O2P 1 ATOM 95 O O5* . G C 1 1 ? 6.741 12.249 -5.518 1.00 10.00 ? ? ? ? ? 5 G C O5* 1 ATOM 96 C C5* . G C 1 1 ? 6.563 10.968 -6.241 1.00 10.00 ? ? ? ? ? 5 G C C5* 1 ATOM 97 C C4* . G C 1 1 ? 5.839 10.051 -5.233 1.00 10.00 ? ? ? ? ? 5 G C C4* 1 ATOM 98 O O4* . G C 1 1 ? 6.754 9.833 -4.086 1.00 10.00 ? ? ? ? ? 5 G C O4* 1 ATOM 99 C C3* . G C 1 1 ? 4.652 10.636 -4.778 1.00 10.00 ? ? ? ? ? 5 G C C3* 1 ATOM 100 O O3* . G C 1 1 ? 3.462 10.361 -5.500 1.00 10.00 ? ? ? ? ? 5 G C O3* 1 ATOM 101 C C2* . G C 1 1 ? 4.552 9.733 -3.394 1.00 10.00 ? ? ? ? ? 5 G C C2* 1 ATOM 102 C C1* . G C 1 1 ? 5.977 9.655 -2.894 1.00 10.00 ? ? ? ? ? 5 G C C1* 1 ATOM 103 N N9 . G C 1 1 ? 6.168 10.868 -2.118 1.00 10.00 ? ? ? ? ? 5 G C N9 1 ATOM 104 C C8 . G C 1 1 ? 6.281 12.245 -2.282 1.00 10.00 ? ? ? ? ? 5 G C C8 1 ATOM 105 N N7 . G C 1 1 ? 6.378 12.973 -1.315 1.00 10.00 ? ? ? ? ? 5 G C N7 1 ATOM 106 C C5 . G C 1 1 ? 6.569 12.060 -0.234 1.00 10.00 ? ? ? ? ? 5 G C C5 1 ATOM 107 C C6 . G C 1 1 ? 6.732 12.241 1.229 1.00 10.00 ? ? ? ? ? 5 G C C6 1 ATOM 108 O O6 . G C 1 1 ? 6.701 13.240 1.794 1.00 10.00 ? ? ? ? ? 5 G C O6 1 ATOM 109 N N1 . G C 1 1 ? 6.741 11.043 1.892 1.00 10.00 ? ? ? ? ? 5 G C N1 1 ATOM 110 C C2 . G C 1 1 ? 6.629 9.769 1.248 1.00 10.00 ? ? ? ? ? 5 G C C2 1 ATOM 111 N N2 . G C 1 1 ? 6.629 8.695 2.048 1.00 10.00 ? ? ? ? ? 5 G C N2 1 ATOM 112 N N3 . G C 1 1 ? 6.475 9.533 0.023 1.00 10.00 ? ? ? ? ? 5 G C N3 1 ATOM 113 C C4 . G C 1 1 ? 6.334 10.679 -0.819 1.00 10.00 ? ? ? ? ? 5 G C C4 1 ATOM 114 P P . G C 1 2 ? 2.656 11.635 -6.042 1.00 10.00 ? ? ? ? ? 6 G C P 1 ATOM 115 O O1P . G C 1 2 ? 1.701 11.039 -6.963 1.00 10.00 ? ? ? ? ? 6 G C O1P 1 ATOM 116 O O2P . G C 1 2 ? 3.562 12.884 -6.397 1.00 10.00 ? ? ? ? ? 6 G C O2P 1 ATOM 117 O O5* . G C 1 2 ? 2.008 12.291 -4.739 1.00 10.00 ? ? ? ? ? 6 G C O5* 1 ATOM 118 C C5* . G C 1 2 ? 1.159 11.489 -3.998 1.00 10.00 ? ? ? ? ? 6 G C C5* 1 ATOM 119 C C4* . G C 1 2 ? 0.407 12.345 -2.965 1.00 10.00 ? ? ? ? ? 6 G C C4* 1 ATOM 120 O O4* . G C 1 2 ? 1.341 12.944 -2.048 1.00 10.00 ? ? ? ? ? 6 G C O4* 1 ATOM 121 C C3* . G C 1 2 ? 0.000 13.629 -3.881 1.00 10.00 ? ? ? ? ? 6 G C C3* 1 ATOM 122 O O3* . G C 1 2 ? -1.598 14.232 -3.257 1.00 10.00 ? ? ? ? ? 6 G C O3* 1 ATOM 123 C C2* . G C 1 2 ? 0.940 14.757 -3.121 1.00 10.00 ? ? ? ? ? 6 G C C2* 1 ATOM 124 C C1* . G C 1 2 ? 1.012 14.182 -1.736 1.00 10.00 ? ? ? ? ? 6 G C C1* 1 ATOM 125 N N9 . G C 1 2 ? 2.440 14.728 -1.237 1.00 10.00 ? ? ? ? ? 6 G C N9 1 ATOM 126 C C8 . G C 1 2 ? 3.671 14.389 -1.697 1.00 10.00 ? ? ? ? ? 6 G C C8 1 ATOM 127 N N7 . G C 1 2 ? 4.552 14.814 -0.817 1.00 10.00 ? ? ? ? ? 6 G C N7 1 ATOM 128 C C5 . G C 1 2 ? 3.837 15.445 0.195 1.00 10.00 ? ? ? ? ? 6 G C C5 1 ATOM 129 C C6 . G C 1 2 ? 4.254 16.120 1.404 1.00 10.00 ? ? ? ? ? 6 G C C6 1 ATOM 130 O O6 . G C 1 2 ? 5.448 16.580 1.718 1.00 10.00 ? ? ? ? ? 6 G C O6 1 ATOM 131 N N1 . G C 1 2 ? 3.164 16.519 2.237 1.00 10.00 ? ? ? ? ? 6 G C N1 1 ATOM 132 C C2 . G C 1 2 ? 1.942 16.173 1.872 1.00 10.00 ? ? ? ? ? 6 G C C2 1 ATOM 133 N N2 . G C 1 2 ? 1.059 16.634 2.926 1.00 10.00 ? ? ? ? ? 6 G C N2 1 ATOM 134 N N3 . G C 1 2 ? 1.513 15.627 0.858 1.00 10.00 ? ? ? ? ? 6 G C N3 1 ATOM 135 C C4 . G C 1 2 ? 2.456 15.217 0.039 1.00 10.00 ? ? ? ? ? 6 G C C4 1 ATOM 136 O O3P . G D 1 1 ? 9.135 21.429 6.801 1.00 10.00 ? ? ? ? ? 7 G D O3P 1 ATOM 137 P P . G D 1 1 ? 9.341 22.592 7.681 1.00 10.00 ? ? ? ? ? 7 G D P 1 ATOM 138 O O1P . G D 1 1 ? 9.345 22.189 9.050 1.00 10.00 ? ? ? ? ? 7 G D O1P 1 ATOM 139 O O2P . G D 1 1 ? 10.413 23.537 7.470 1.00 10.00 ? ? ? ? ? 7 G D O2P 1 ATOM 140 O O5* . G D 1 1 ? 8.054 23.548 7.476 1.00 10.00 ? ? ? ? ? 7 G D O5* 1 ATOM 141 C C5* . G D 1 1 ? 8.007 24.758 8.114 1.00 10.00 ? ? ? ? ? 7 G D C5* 1 ATOM 142 C C4* . G D 1 1 ? 6.804 25.689 7.412 1.00 10.00 ? ? ? ? ? 7 G D C4* 1 ATOM 143 O O4* . G D 1 1 ? 7.559 26.024 6.148 1.00 10.00 ? ? ? ? ? 7 G D O4* 1 ATOM 144 C C3* . G D 1 1 ? 5.563 24.861 7.002 1.00 10.00 ? ? ? ? ? 7 G D C3* 1 ATOM 145 O O3* . G D 1 1 ? 4.570 25.100 8.102 1.00 10.00 ? ? ? ? ? 7 G D O3* 1 ATOM 146 C C2* . G D 1 1 ? 5.297 25.739 5.949 1.00 10.00 ? ? ? ? ? 7 G D C2* 1 ATOM 147 C C1* . G D 1 1 ? 6.594 26.185 5.149 1.00 10.00 ? ? ? ? ? 7 G D C1* 1 ATOM 148 N N9 . G D 1 1 ? 6.857 25.000 4.117 1.00 10.00 ? ? ? ? ? 7 G D N9 1 ATOM 149 C C8 . G D 1 1 ? 7.092 23.730 4.447 1.00 10.00 ? ? ? ? ? 7 G D C8 1 ATOM 150 N N7 . G D 1 1 ? 7.039 22.931 3.364 1.00 10.00 ? ? ? ? ? 7 G D N7 1 ATOM 151 C C5 . G D 1 1 ? 6.735 23.773 2.261 1.00 10.00 ? ? ? ? ? 7 G D C5 1 ATOM 152 C C6 . G D 1 1 ? 6.719 23.627 0.885 1.00 10.00 ? ? ? ? ? 7 G D C6 1 ATOM 153 O O6 . G D 1 1 ? 6.879 22.653 0.302 1.00 10.00 ? ? ? ? ? 7 G D O6 1 ATOM 154 N N1 . G D 1 1 ? 6.372 24.800 0.218 1.00 10.00 ? ? ? ? ? 7 G D N1 1 ATOM 155 C C2 . G D 1 1 ? 6.224 26.131 0.741 1.00 10.00 ? ? ? ? ? 7 G D C2 1 ATOM 156 N N2 . G D 1 1 ? 6.065 27.095 -0.020 1.00 10.00 ? ? ? ? ? 7 G D N2 1 ATOM 157 N N3 . G D 1 1 ? 6.278 26.310 2.103 1.00 10.00 ? ? ? ? ? 7 G D N3 1 ATOM 158 C C4 . G D 1 1 ? 6.741 25.107 2.809 1.00 10.00 ? ? ? ? ? 7 G D C4 1 ATOM 159 P P . G D 1 2 ? 3.919 23.716 8.595 1.00 10.00 ? ? ? ? ? 8 G D P 1 ATOM 160 O O1P . G D 1 2 ? 3.045 24.165 9.615 1.00 10.00 ? ? ? ? ? 8 G D O1P 1 ATOM 161 O O2P . G D 1 2 ? 4.824 22.717 8.660 1.00 10.00 ? ? ? ? ? 8 G D O2P 1 ATOM 162 O O5* . G D 1 2 ? 3.070 23.152 7.236 1.00 10.00 ? ? ? ? ? 8 G D O5* 1 ATOM 163 C C5* . G D 1 2 ? 2.161 24.190 6.846 1.00 10.00 ? ? ? ? ? 8 G D C5* 1 ATOM 164 C C4* . G D 1 2 ? 1.215 23.045 6.007 1.00 10.00 ? ? ? ? ? 8 G D C4* 1 ATOM 165 O O4* . G D 1 2 ? 1.911 22.685 4.747 1.00 10.00 ? ? ? ? ? 8 G D O4* 1 ATOM 166 C C3* . G D 1 2 ? 1.002 21.693 6.690 1.00 10.00 ? ? ? ? ? 8 G D C3* 1 ATOM 167 O O3* . G D 1 2 ? -0.457 21.233 6.378 1.00 10.00 ? ? ? ? ? 8 G D O3* 1 ATOM 168 C C2* . G D 1 2 ? 1.948 20.526 6.007 1.00 10.00 ? ? ? ? ? 8 G D C2* 1 ATOM 169 C C1* . G D 1 2 ? 1.773 21.340 4.622 1.00 10.00 ? ? ? ? ? 8 G D C1* 1 ATOM 170 N N9 . G D 1 2 ? 3.035 21.054 3.700 1.00 10.00 ? ? ? ? ? 8 G D N9 1 ATOM 171 C C8 . G D 1 2 ? 4.292 21.461 4.076 1.00 10.00 ? ? ? ? ? 8 G D C8 1 ATOM 172 N N7 . G D 1 2 ? 5.112 20.911 3.099 1.00 10.00 ? ? ? ? ? 8 G D N7 1 ATOM 173 C C5 . G D 1 2 ? 4.376 20.323 2.036 1.00 10.00 ? ? ? ? ? 8 G D C5 1 ATOM 174 C C6 . G D 1 2 ? 4.690 19.713 0.829 1.00 10.00 ? ? ? ? ? 8 G D C6 1 ATOM 175 O O6 . G D 1 2 ? 5.827 19.420 0.415 1.00 10.00 ? ? ? ? ? 8 G D O6 1 ATOM 176 N N1 . G D 1 2 ? 3.505 19.245 0.189 1.00 10.00 ? ? ? ? ? 8 G D N1 1 ATOM 177 C C2 . G D 1 2 ? 2.271 19.384 0.683 1.00 10.00 ? ? ? ? ? 8 G D C2 1 ATOM 178 N N2 . G D 1 2 ? 1.403 19.024 -0.150 1.00 10.00 ? ? ? ? ? 8 G D N2 1 ATOM 179 N N3 . G D 1 2 ? 2.005 19.977 1.824 1.00 10.00 ? ? ? ? ? 8 G D N3 1 ATOM 180 C C4 . G D 1 2 ? 3.057 20.369 2.477 1.00 10.00 ? ? ? ? ? 8 G D C4 1 HETATM 181 PT PT1 . CPT E 2 . ? 8.931 20.201 -1.952 1.00 10.00 ? ? ? ? ? 9 CPT ? PT1 1 HETATM 182 N N1 . CPT E 2 . ? 8.759 20.362 0.060 1.00 10.00 ? ? ? ? ? 9 CPT ? N1 1 HETATM 183 N N2 . CPT E 2 . ? 7.004 20.787 -2.235 1.00 10.00 ? ? ? ? ? 9 CPT ? N2 1 HETATM 184 PT PT1 . CPT F 2 . ? 8.790 15.631 3.755 1.00 10.00 ? ? ? ? ? 10 CPT ? PT1 1 HETATM 185 N N1 . CPT F 2 . ? 8.449 15.613 1.779 1.00 10.00 ? ? ? ? ? 10 CPT ? N1 1 HETATM 186 N N2 . CPT F 2 . ? 6.779 15.224 4.135 1.00 10.00 ? ? ? ? ? 10 CPT ? N2 1 HETATM 187 PT PT1 . CPT G 2 . ? 6.503 14.875 -1.254 1.00 10.00 ? ? ? ? ? 11 CPT ? PT1 1 HETATM 188 N N1 . CPT G 2 . ? 8.483 14.807 -1.902 1.00 10.00 ? ? ? ? ? 11 CPT ? N1 1 HETATM 189 N N2 . CPT G 2 . ? 6.550 16.908 -1.176 1.00 10.00 ? ? ? ? ? 11 CPT ? N2 1 HETATM 190 PT PT1 . CPT H 2 . ? 7.167 21.004 3.261 1.00 10.00 ? ? ? ? ? 12 CPT ? PT1 1 HETATM 191 N N1 . CPT H 2 . ? 9.216 21.183 3.602 1.00 10.00 ? ? ? ? ? 12 CPT ? N1 1 HETATM 192 N N2 . CPT H 2 . ? 7.230 18.949 3.230 1.00 10.00 ? ? ? ? ? 12 CPT ? N2 1 HETATM 193 N N . GLY I 3 . ? 10.588 -0.553 4.739 1.00 10.00 ? ? ? ? ? 39 GLY ? N 1 HETATM 194 C CA . GLY I 3 . ? 12.405 -0.464 4.544 1.00 10.00 ? ? ? ? ? 39 GLY ? CA 1 HETATM 195 C C . GLY I 3 . ? 12.299 0.182 2.984 1.00 10.00 ? ? ? ? ? 39 GLY ? C 1 HETATM 196 O O . GLY I 3 . ? 11.447 0.228 2.231 1.00 10.00 ? ? ? ? ? 39 GLY ? O 1 HETATM 197 O OXT . GLY I 3 . ? 13.523 0.296 2.711 1.00 10.00 ? ? ? ? ? 39 GLY ? OXT 1 HETATM 198 N N . GLY J 3 . ? 27.576 2.754 3.918 1.00 10.00 ? ? ? ? ? 40 GLY ? N 1 HETATM 199 C CA . GLY J 3 . ? 28.745 2.872 5.071 1.00 10.00 ? ? ? ? ? 40 GLY ? CA 1 HETATM 200 C C . GLY J 3 . ? 28.610 1.295 5.621 1.00 10.00 ? ? ? ? ? 40 GLY ? C 1 HETATM 201 O O . GLY J 3 . ? 29.165 0.407 5.053 1.00 10.00 ? ? ? ? ? 40 GLY ? O 1 HETATM 202 O OXT . GLY J 3 . ? 28.551 1.217 6.992 1.00 10.00 ? ? ? ? ? 40 GLY ? OXT 1 HETATM 203 O O . HOH K 4 . ? 7.393 22.310 10.474 1.00 10.00 ? ? ? ? ? 13 HOH ? O 1 HETATM 204 O O . HOH K 4 . ? 6.262 21.054 6.746 1.00 10.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 205 O O . HOH K 4 . ? 5.908 18.371 5.793 1.00 10.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 206 O O . HOH K 4 . ? 3.292 17.879 4.817 1.00 10.00 ? ? ? ? ? 16 HOH ? O 1 HETATM 207 O O . HOH K 4 . ? 10.043 2.437 4.778 1.00 10.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 208 O O . HOH K 4 . ? 10.713 32.207 4.531 1.00 10.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 209 O O . HOH K 4 . ? 10.015 24.201 4.057 1.00 10.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 210 O O . HOH K 4 . ? 9.695 12.167 4.014 1.00 10.00 ? ? ? ? ? 20 HOH ? O 1 HETATM 211 O O . HOH K 4 . ? 4.871 5.702 3.206 1.00 10.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 212 O O . HOH K 4 . ? 2.569 12.274 2.654 1.00 10.00 ? ? ? ? ? 22 HOH ? O 1 HETATM 213 O O . HOH K 4 . ? 6.290 6.019 0.917 1.00 10.00 ? ? ? ? ? 23 HOH ? O 1 HETATM 214 O O . HOH K 4 . ? 11.951 25.992 0.527 1.00 10.00 ? ? ? ? ? 24 HOH ? O 1 HETATM 215 O O . HOH K 4 . ? 6.206 29.243 2.773 1.00 10.00 ? ? ? ? ? 25 HOH ? O 1 HETATM 216 O O . HOH K 4 . ? 8.928 5.994 2.594 1.00 10.00 ? ? ? ? ? 26 HOH ? O 1 HETATM 217 O O . HOH K 4 . ? 10.463 8.463 2.614 1.00 10.00 ? ? ? ? ? 27 HOH ? O 1 HETATM 218 O O . HOH K 4 . ? 14.723 26.117 2.594 1.00 10.00 ? ? ? ? ? 28 HOH ? O 1 HETATM 219 O O . HOH K 4 . ? 13.376 26.749 -1.658 1.00 10.00 ? ? ? ? ? 29 HOH ? O 1 HETATM 220 O O . HOH K 4 . ? 15.663 0.000 4.720 1.00 10.00 ? ? ? ? ? 30 HOH ? O 1 HETATM 221 O O . HOH K 4 . ? 2.349 11.845 4.624 1.00 10.00 ? ? ? ? ? 31 HOH ? O 1 HETATM 222 O O . HOH K 4 . ? 7.017 6.601 4.780 1.00 10.00 ? ? ? ? ? 32 HOH ? O 1 HETATM 223 O O . HOH K 4 . ? 7.089 11.574 5.091 1.00 10.00 ? ? ? ? ? 33 HOH ? O 1 HETATM 224 O O . HOH K 4 . ? 11.465 26.367 -5.305 1.00 10.00 ? ? ? ? ? 34 HOH ? O 1 HETATM 225 O O . HOH K 4 . ? 1.441 17.083 6.144 1.00 10.00 ? ? ? ? ? 35 HOH ? O 1 HETATM 226 O O . HOH K 4 . ? 13.502 22.371 4.449 1.00 10.00 ? ? ? ? ? 36 HOH ? O 1 HETATM 227 O O . HOH K 4 . ? 1.848 27.009 9.071 1.00 10.00 ? ? ? ? ? 37 HOH ? O 1 HETATM 228 O O . HOH K 4 . ? -1.629 10.597 -7.921 1.00 10.00 ? ? ? ? ? 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 G 1 1 1 G G A A 1 2 G 2 2 2 G G A B 1 1 G 1 3 3 G G B B 1 2 G 2 4 4 G G B C 1 1 G 1 5 5 G G C C 1 2 G 2 6 6 G G C D 1 1 G 1 7 7 G G D D 1 2 G 2 8 8 G G D # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'PT ATOMS' TR anisotropic 'PHOSPHATE ATOMS' TR anisotropic 'ALL OTHER ATOMS' TR isotropic 'ALL WATERS' TR isotropic 'ALL GLYCINES' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'PT ATOMS' fix 'PHOSPHATE ATOMS' fix 'ALL OTHER ATOMS' fix 'ALL WATERS' fix 'ALL GLYCINES' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text 'COVALENT PT-N BONDS' #