data_DDB005 # _entry.id DDB005 # _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 DDB005 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DDB005 RCSB DDB005 # 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 1991-06-06 1991-06-06 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Coll, M.' 'Sherman, S.E.' 'Gibson, D.' 'Lippard, S.J.' 'Wang, A.H.-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 ;Molecular Structure of the Complex Formed between the Anticancer Drug Cisplatin and D(pGpG): C2221 Crystal Form ; J.Biomol.Struct.Dyn. 8 315 330 1990 JBSDD6 US 0739-1102 0646 ? 1 ;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 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Coll, M.' primary 'Sherman, S.E.' primary 'Gibson, D.' primary 'Lippard, S.J.' primary 'Wang, A.H.-J.' 1 'Sherman, S.E.' 1 'Gibson, D.' 1 'Wang, A.H.-J.' 1 'Lippard, S.J.' # _cell.entry_id DDB005 _cell.length_a 30.550 _cell.length_b 33.900 _cell.length_c 41.250 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 32 _cell.pdbx_unique_axis ? # _symmetry.entry_id DDB005 _symmetry.space_group_name_H-M 'C 2 2 21' _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 3 ? 4 water nat water 18.015 41 ? # _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 DDB005 _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 ? _exptl_crystal_grow.method ? _exptl_crystal_grow.temp 310.00 _exptl_crystal_grow.temp_details ? _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 2 WATER 13 14 15 1 6 2 MPD 16 17 18 # _diffrn.id 1 _diffrn.ambient_temp 293.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'ENRAF-NONIUS CAD4' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.7100 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id DDB005 _reflns.observed_criterion_sigma_I 2.000 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.370 _reflns.number_obs 2233 _reflns.number_all 4677 _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 DDB005 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement SHELX-76 _computing.pdbx_structure_refinement_method KONNERT-HENDRICKSON # 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 DDB005 2233 ? 2.000 ? ? ? ? ? 1.370 ? 0.1100000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB005 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB005 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DDB005 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 56 _refine_hist.number_atoms_total 248 _refine_hist.d_res_high 1.370 _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 s_bond_d ? ? ? ? s_angle_d ? ? ? ? s_similar_dist ? ? ? ? s_from_restr_planes ? ? ? ? s_zero_chiral_vol ? ? ? ? s_non_zero_chiral_vol ? ? ? ? s_anti_bump_dis_restr ? ? ? ? s_rigid_bond_adp_cmpnt ? ? ? ? s_similar_adp_cmpnt ? ? ? ? s_approx_iso_adps ? ? ? ? # _struct.entry_id DDB005 _struct.title ;MOLECULAR STRUCTURE OF THE COMPLEX FORMED BETWEEN THE ANTICANCER DRUG CISPLATIN AND D(PGPG): C2221 CRYSTAL FORM ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB005 _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 3 ? L 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 1 L 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 mismat1 mismat ? A G 1 ? ? ? ? 1_555 B G 1 ? ? ? A G 1 B G 3 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A G 1 N2 ? ? ? 1_555 B G 1 N3 ? ? A G 1 B G 3 1_555 ? ? ? ? ? ? 'G-G MISPAIR' hydrog2 hydrog ? A G 1 N3 ? ? ? 1_555 B G 1 N2 ? ? A G 1 B G 3 1_555 ? ? ? ? ? ? 'G-G MISPAIR' hydrog3 hydrog ? A G 2 N2 ? ? ? 1_555 A G 2 N3 ? ? A G 2 A G 2 4_565 ? ? ? ? ? ? 'G-G MISPAIR' hydrog4 hydrog ? A G 2 N3 ? ? ? 1_555 A G 2 N2 ? ? A G 2 A G 2 4_565 ? ? ? ? ? ? 'G-G MISPAIR' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? mismat ? ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DDB005 _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 DDB005 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.032733 _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] 0.029499 _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] 0.024242 _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 ? 12.229 18.889 10.799 1.00 10.00 ? ? ? ? ? 1 G A O3P 1 ATOM 2 P P . G A 1 1 ? 11.585 20.279 10.700 1.00 10.00 ? ? ? ? ? 1 G A P 1 ATOM 3 O O1P . G A 1 1 ? 10.060 20.181 10.502 1.00 10.00 ? ? ? ? ? 1 G A O1P 1 ATOM 4 O O2P . G A 1 1 ? 11.786 21.150 11.954 1.00 10.00 ? ? ? ? ? 1 G A O2P 1 ATOM 5 O O5* . G A 1 1 ? 12.266 20.930 9.438 1.00 10.00 ? ? ? ? ? 1 G A O5* 1 ATOM 6 C C5* . G A 1 1 ? 13.662 21.330 9.500 1.00 10.00 ? ? ? ? ? 1 G A C5* 1 ATOM 7 C C4* . G A 1 1 ? 14.242 20.896 8.167 1.00 10.00 ? ? ? ? ? 1 G A C4* 1 ATOM 8 O O4* . G A 1 1 ? 14.313 19.425 8.267 1.00 10.00 ? ? ? ? ? 1 G A O4* 1 ATOM 9 C C3* . G A 1 1 ? 13.515 21.215 6.905 1.00 10.00 ? ? ? ? ? 1 G A C3* 1 ATOM 10 O O3* . G A 1 1 ? 13.879 22.476 6.262 1.00 10.00 ? ? ? ? ? 1 G A O3* 1 ATOM 11 C C2* . G A 1 1 ? 13.784 19.974 6.010 1.00 10.00 ? ? ? ? ? 1 G A C2* 1 ATOM 12 C C1* . G A 1 1 ? 14.007 18.886 6.992 1.00 10.00 ? ? ? ? ? 1 G A C1* 1 ATOM 13 N N9 . G A 1 1 ? 12.770 18.099 7.272 1.00 10.00 ? ? ? ? ? 1 G A N9 1 ATOM 14 C C8 . G A 1 1 ? 11.508 18.564 7.037 1.00 10.00 ? ? ? ? ? 1 G A C8 1 ATOM 15 N N7 . G A 1 1 ? 10.543 17.845 7.442 1.00 10.00 ? ? ? ? ? 1 G A N7 1 ATOM 16 C C5 . G A 1 1 ? 11.282 16.638 7.928 1.00 10.00 ? ? ? ? ? 1 G A C5 1 ATOM 17 C C6 . G A 1 1 ? 10.851 15.421 8.440 1.00 10.00 ? ? ? ? ? 1 G A C6 1 ATOM 18 O O6 . G A 1 1 ? 9.727 14.943 8.617 1.00 10.00 ? ? ? ? ? 1 G A O6 1 ATOM 19 N N1 . G A 1 1 ? 11.856 14.526 8.733 1.00 10.00 ? ? ? ? ? 1 G A N1 1 ATOM 20 C C2 . G A 1 1 ? 13.194 14.882 8.638 1.00 10.00 ? ? ? ? ? 1 G A C2 1 ATOM 21 N N2 . G A 1 1 ? 14.026 13.919 9.067 1.00 10.00 ? ? ? ? ? 1 G A N2 1 ATOM 22 N N3 . G A 1 1 ? 13.628 16.045 8.180 1.00 10.00 ? ? ? ? ? 1 G A N3 1 ATOM 23 C C4 . G A 1 1 ? 12.651 16.896 7.854 1.00 10.00 ? ? ? ? ? 1 G A C4 1 ATOM 24 P P . G A 1 2 ? 12.739 23.327 5.515 1.00 10.00 ? ? ? ? ? 2 G A P 1 ATOM 25 O O1P . G A 1 2 ? 13.353 24.591 4.900 1.00 10.00 ? ? ? ? ? 2 G A O1P 1 ATOM 26 O O2P . G A 1 2 ? 11.804 23.727 6.604 1.00 10.00 ? ? ? ? ? 2 G A O2P 1 ATOM 27 O O5* . G A 1 2 ? 12.193 22.428 4.356 1.00 10.00 ? ? ? ? ? 2 G A O5* 1 ATOM 28 C C5* . G A 1 2 ? 12.706 22.303 3.073 1.00 10.00 ? ? ? ? ? 2 G A C5* 1 ATOM 29 C C4* . G A 1 2 ? 11.774 21.618 2.075 1.00 10.00 ? ? ? ? ? 2 G A C4* 1 ATOM 30 O O4* . G A 1 2 ? 11.426 20.357 2.611 1.00 10.00 ? ? ? ? ? 2 G A O4* 1 ATOM 31 C C3* . G A 1 2 ? 10.479 22.364 1.708 1.00 10.00 ? ? ? ? ? 2 G A C3* 1 ATOM 32 O O3* . G A 1 2 ? 10.280 22.476 0.309 1.00 10.00 ? ? ? ? ? 2 G A O3* 1 ATOM 33 C C2* . G A 1 2 ? 9.431 21.537 2.384 1.00 10.00 ? ? ? ? ? 2 G A C2* 1 ATOM 34 C C1* . G A 1 2 ? 10.011 20.164 2.355 1.00 10.00 ? ? ? ? ? 2 G A C1* 1 ATOM 35 N N9 . G A 1 2 ? 9.532 19.265 3.432 1.00 10.00 ? ? ? ? ? 2 G A N9 1 ATOM 36 C C8 . G A 1 2 ? 9.238 19.520 4.744 1.00 10.00 ? ? ? ? ? 2 G A C8 1 ATOM 37 N N7 . G A 1 2 ? 8.722 18.543 5.412 1.00 10.00 ? ? ? ? ? 2 G A N7 1 ATOM 38 C C5 . G A 1 2 ? 8.798 17.476 4.443 1.00 10.00 ? ? ? ? ? 2 G A C5 1 ATOM 39 C C6 . G A 1 2 ? 8.426 16.106 4.558 1.00 10.00 ? ? ? ? ? 2 G A C6 1 ATOM 40 O O6 . G A 1 2 ? 8.071 15.475 5.482 1.00 10.00 ? ? ? ? ? 2 G A O6 1 ATOM 41 N N1 . G A 1 2 ? 8.447 15.469 3.337 1.00 10.00 ? ? ? ? ? 2 G A N1 1 ATOM 42 C C2 . G A 1 2 ? 8.875 16.014 2.178 1.00 10.00 ? ? ? ? ? 2 G A C2 1 ATOM 43 N N2 . G A 1 2 ? 8.924 15.170 1.126 1.00 10.00 ? ? ? ? ? 2 G A N2 1 ATOM 44 N N3 . G A 1 2 ? 9.263 17.286 2.025 1.00 10.00 ? ? ? ? ? 2 G A N3 1 ATOM 45 C C4 . G A 1 2 ? 9.211 17.937 3.226 1.00 10.00 ? ? ? ? ? 2 G A C4 1 ATOM 46 O O3P . G B 1 1 ? 17.640 11.062 12.136 1.00 10.00 ? ? ? ? ? 3 G B O3P 1 ATOM 47 P P . G B 1 1 ? 18.868 10.794 11.109 1.00 10.00 ? ? ? ? ? 3 G B P 1 ATOM 48 O O1P . G B 1 1 ? 19.589 12.106 11.397 1.00 10.00 ? ? ? ? ? 3 G B O1P 1 ATOM 49 O O2P . G B 1 1 ? 19.683 9.621 11.579 1.00 10.00 ? ? ? ? ? 3 G B O2P 1 ATOM 50 O O5* . G B 1 1 ? 18.290 10.601 9.719 1.00 10.00 ? ? ? ? ? 3 G B O5* 1 ATOM 51 C C5* . G B 1 1 ? 17.035 9.861 9.558 1.00 10.00 ? ? ? ? ? 3 G B C5* 1 ATOM 52 C C4* . G B 1 1 ? 16.408 10.299 8.254 1.00 10.00 ? ? ? ? ? 3 G B C4* 1 ATOM 53 O O4* . G B 1 1 ? 16.124 11.668 8.209 1.00 10.00 ? ? ? ? ? 3 G B O4* 1 ATOM 54 C C3* . G B 1 1 ? 17.285 10.000 7.037 1.00 10.00 ? ? ? ? ? 3 G B C3* 1 ATOM 55 O O3* . G B 1 1 ? 16.986 8.685 6.596 1.00 10.00 ? ? ? ? ? 3 G B O3* 1 ATOM 56 C C2* . G B 1 1 ? 16.839 11.089 6.047 1.00 10.00 ? ? ? ? ? 3 G B C2* 1 ATOM 57 C C1* . G B 1 1 ? 16.537 12.221 6.905 1.00 10.00 ? ? ? ? ? 3 G B C1* 1 ATOM 58 N N9 . G B 1 1 ? 17.756 12.936 7.322 1.00 10.00 ? ? ? ? ? 3 G B N9 1 ATOM 59 C C8 . G B 1 1 ? 19.002 12.367 7.400 1.00 10.00 ? ? ? ? ? 3 G B C8 1 ATOM 60 N N7 . G B 1 1 ? 19.919 13.065 7.970 1.00 10.00 ? ? ? ? ? 3 G B N7 1 ATOM 61 C C5 . G B 1 1 ? 19.158 14.279 8.333 1.00 10.00 ? ? ? ? ? 3 G B C5 1 ATOM 62 C C6 . G B 1 1 ? 19.589 15.472 8.918 1.00 10.00 ? ? ? ? ? 3 G B C6 1 ATOM 63 O O6 . G B 1 1 ? 20.704 15.821 9.356 1.00 10.00 ? ? ? ? ? 3 G B O6 1 ATOM 64 N N1 . G B 1 1 ? 18.547 16.374 9.166 1.00 10.00 ? ? ? ? ? 3 G B N1 1 ATOM 65 C C2 . G B 1 1 ? 17.246 16.099 8.807 1.00 10.00 ? ? ? ? ? 3 G B C2 1 ATOM 66 N N2 . G B 1 1 ? 16.448 17.123 9.096 1.00 10.00 ? ? ? ? ? 3 G B N2 1 ATOM 67 N N3 . G B 1 1 ? 16.824 14.984 8.192 1.00 10.00 ? ? ? ? ? 3 G B N3 1 ATOM 68 C C4 . G B 1 1 ? 17.857 14.119 8.007 1.00 10.00 ? ? ? ? ? 3 G B C4 1 ATOM 69 P P . G B 1 2 ? 18.070 7.675 6.027 1.00 10.00 ? ? ? ? ? 4 G B P 1 ATOM 70 O O1P . G B 1 2 ? 17.383 6.288 5.928 1.00 10.00 ? ? ? ? ? 4 G B O1P 1 ATOM 71 O O2P . G B 1 2 ? 21.923 7.499 7.136 1.00 10.00 ? ? ? ? ? 4 G B O2P 1 ATOM 72 O O5* . G B 1 2 ? 18.611 8.238 4.719 1.00 10.00 ? ? ? ? ? 4 G B O5* 1 ATOM 73 C C5* . G B 1 2 ? 18.107 9.204 3.828 1.00 10.00 ? ? ? ? ? 4 G B C5* 1 ATOM 74 C C4* . G B 1 2 ? 19.115 9.577 2.772 1.00 10.00 ? ? ? ? ? 4 G B C4* 1 ATOM 75 O O4* . G B 1 2 ? 19.635 10.892 3.032 1.00 10.00 ? ? ? ? ? 4 G B O4* 1 ATOM 76 C C3* . G B 1 2 ? 20.346 8.695 2.611 1.00 10.00 ? ? ? ? ? 4 G B C3* 1 ATOM 77 O O3* . G B 1 2 ? 20.643 8.455 1.233 1.00 10.00 ? ? ? ? ? 4 G B O3* 1 ATOM 78 C C2* . G B 1 2 ? 21.474 9.472 3.288 1.00 10.00 ? ? ? ? ? 4 G B C2* 1 ATOM 79 C C1* . G B 1 2 ? 21.122 10.896 3.061 1.00 10.00 ? ? ? ? ? 4 G B C1* 1 ATOM 80 N N9 . G B 1 2 ? 21.501 11.885 4.096 1.00 10.00 ? ? ? ? ? 4 G B N9 1 ATOM 81 C C8 . G B 1 2 ? 21.626 11.757 5.416 1.00 10.00 ? ? ? ? ? 4 G B C8 1 ATOM 82 N N7 . G B 1 2 ? 21.981 12.906 5.969 1.00 10.00 ? ? ? ? ? 4 G B N7 1 ATOM 83 C C5 . G B 1 2 ? 21.858 13.855 5.074 1.00 10.00 ? ? ? ? ? 4 G B C5 1 ATOM 84 C C6 . G B 1 2 ? 22.048 15.275 5.165 1.00 10.00 ? ? ? ? ? 4 G B C6 1 ATOM 85 O O6 . G B 1 2 ? 22.173 15.879 6.233 1.00 10.00 ? ? ? ? ? 4 G B O6 1 ATOM 86 N N1 . G B 1 2 ? 21.926 15.855 3.952 1.00 10.00 ? ? ? ? ? 4 G B N1 1 ATOM 87 C C2 . G B 1 2 ? 21.672 15.214 2.809 1.00 10.00 ? ? ? ? ? 4 G B C2 1 ATOM 88 N N2 . G B 1 2 ? 21.617 15.882 1.642 1.00 10.00 ? ? ? ? ? 4 G B N2 1 ATOM 89 N N3 . G B 1 2 ? 21.541 13.862 2.665 1.00 10.00 ? ? ? ? ? 4 G B N3 1 ATOM 90 C C4 . G B 1 2 ? 21.629 13.258 3.857 1.00 10.00 ? ? ? ? ? 4 G B C4 1 ATOM 91 O O3P . G C 1 1 ? 9.526 10.882 2.619 1.00 10.00 ? ? ? ? ? 5 G C O3P 1 ATOM 92 P P . G C 1 1 ? 8.135 11.689 2.405 1.00 10.00 ? ? ? ? ? 5 G C P 1 ATOM 93 O O1P . G C 1 1 ? 8.212 12.211 1.039 1.00 10.00 ? ? ? ? ? 5 G C O1P 1 ATOM 94 O O2P . G C 1 1 ? 8.135 12.858 3.333 1.00 10.00 ? ? ? ? ? 5 G C O2P 1 ATOM 95 O O5* . G C 1 1 ? 6.950 10.662 2.727 1.00 10.00 ? ? ? ? ? 5 G C O5* 1 ATOM 96 C C5* . G C 1 1 ? 6.532 9.699 1.679 1.00 10.00 ? ? ? ? ? 5 G C C5* 1 ATOM 97 C C4* . G C 1 1 ? 5.844 8.604 2.479 1.00 10.00 ? ? ? ? ? 5 G C C4* 1 ATOM 98 O O4* . G C 1 1 ? 6.660 8.289 3.568 1.00 10.00 ? ? ? ? ? 5 G C O4* 1 ATOM 99 C C3* . G C 1 1 ? 4.549 8.990 3.189 1.00 10.00 ? ? ? ? ? 5 G C C3* 1 ATOM 100 O O3* . G C 1 1 ? 3.385 8.973 2.388 1.00 10.00 ? ? ? ? ? 5 G C O3* 1 ATOM 101 C C2* . G C 1 1 ? 4.454 8.011 4.381 1.00 10.00 ? ? ? ? ? 5 G C C2* 1 ATOM 102 C C1* . G C 1 1 ? 5.957 7.905 4.702 1.00 10.00 ? ? ? ? ? 5 G C C1* 1 ATOM 103 N N9 . G C 1 1 ? 6.211 8.848 5.787 1.00 10.00 ? ? ? ? ? 5 G C N9 1 ATOM 104 C C8 . G C 1 1 ? 6.370 10.238 5.651 1.00 10.00 ? ? ? ? ? 5 G C C8 1 ATOM 105 N N7 . G C 1 1 ? 6.510 10.790 6.777 1.00 10.00 ? ? ? ? ? 5 G C N7 1 ATOM 106 C C5 . G C 1 1 ? 6.458 9.834 7.747 1.00 10.00 ? ? ? ? ? 5 G C C5 1 ATOM 107 C C6 . G C 1 1 ? 6.581 9.817 9.137 1.00 10.00 ? ? ? ? ? 5 G C C6 1 ATOM 108 O O6 . G C 1 1 ? 6.776 10.773 9.875 1.00 10.00 ? ? ? ? ? 5 G C O6 1 ATOM 109 N N1 . G C 1 1 ? 6.535 8.566 9.731 1.00 10.00 ? ? ? ? ? 5 G C N1 1 ATOM 110 C C2 . G C 1 1 ? 6.348 7.417 9.001 1.00 10.00 ? ? ? ? ? 5 G C C2 1 ATOM 111 N N2 . G C 1 1 ? 6.290 6.390 9.871 1.00 10.00 ? ? ? ? ? 5 G C N2 1 ATOM 112 N N3 . G C 1 1 ? 6.217 7.373 7.681 1.00 10.00 ? ? ? ? ? 5 G C N3 1 ATOM 113 C C4 . G C 1 1 ? 6.293 8.600 7.107 1.00 10.00 ? ? ? ? ? 5 G C C4 1 ATOM 114 P P . G C 1 2 ? 2.606 10.397 2.260 1.00 10.00 ? ? ? ? ? 6 G C P 1 ATOM 115 O O1P . G C 1 2 ? 1.518 10.316 1.250 1.00 10.00 ? ? ? ? ? 6 G C O1P 1 ATOM 116 O O2P . G C 1 2 ? 3.675 11.343 1.827 1.00 10.00 ? ? ? ? ? 6 G C O2P 1 ATOM 117 O O5* . G C 1 2 ? 2.077 10.628 3.721 1.00 10.00 ? ? ? ? ? 6 G C O5* 1 ATOM 118 C C5* . G C 1 2 ? 1.084 9.692 4.261 1.00 10.00 ? ? ? ? ? 6 G C C5* 1 ATOM 119 C C4* . G C 1 2 ? 0.315 10.394 5.334 1.00 10.00 ? ? ? ? ? 6 G C C4* 1 ATOM 120 O O4* . G C 1 2 ? 1.124 10.529 6.505 1.00 10.00 ? ? ? ? ? 6 G C O4* 1 ATOM 121 C C3* . G C 1 2 ? -0.192 11.807 5.037 1.00 10.00 ? ? ? ? ? 6 G C C3* 1 ATOM 122 O O3* . G C 1 2 ? -1.396 12.143 5.759 1.00 10.00 ? ? ? ? ? 6 G C O3* 1 ATOM 123 C C2* . G C 1 2 ? 1.026 12.611 5.519 1.00 10.00 ? ? ? ? ? 6 G C C2* 1 ATOM 124 C C1* . G C 1 2 ? 1.198 11.906 6.868 1.00 10.00 ? ? ? ? ? 6 G C C1* 1 ATOM 125 N N9 . G C 1 2 ? 2.429 12.228 7.549 1.00 10.00 ? ? ? ? ? 6 G C N9 1 ATOM 126 C C8 . G C 1 2 ? 3.690 12.262 7.012 1.00 10.00 ? ? ? ? ? 6 G C C8 1 ATOM 127 N N7 . G C 1 2 ? 4.631 12.726 7.792 1.00 10.00 ? ? ? ? ? 6 G C N7 1 ATOM 128 C C5 . G C 1 2 ? 3.962 13.096 8.947 1.00 10.00 ? ? ? ? ? 6 G C C5 1 ATOM 129 C C6 . G C 1 2 ? 4.323 13.736 10.135 1.00 10.00 ? ? ? ? ? 6 G C C6 1 ATOM 130 O O6 . G C 1 2 ? 5.520 14.028 10.535 1.00 10.00 ? ? ? ? ? 6 G C O6 1 ATOM 131 N N1 . G C 1 2 ? 3.373 14.021 11.047 1.00 10.00 ? ? ? ? ? 6 G C N1 1 ATOM 132 C C2 . G C 1 2 ? 2.013 13.726 10.733 1.00 10.00 ? ? ? ? ? 6 G C C2 1 ATOM 133 N N2 . G C 1 2 ? 1.250 14.045 11.802 1.00 10.00 ? ? ? ? ? 6 G C N2 1 ATOM 134 N N3 . G C 1 2 ? 1.579 13.136 9.673 1.00 10.00 ? ? ? ? ? 6 G C N3 1 ATOM 135 C C4 . G C 1 2 ? 2.554 12.896 8.778 1.00 10.00 ? ? ? ? ? 6 G C C4 1 ATOM 136 O O3P . G D 1 1 ? 20.914 20.574 3.919 1.00 10.00 ? ? ? ? ? 7 G D O3P 1 ATOM 137 P P . G D 1 1 ? 21.837 19.448 3.358 1.00 10.00 ? ? ? ? ? 7 G D P 1 ATOM 138 O O1P . G D 1 1 ? 21.822 18.455 4.509 1.00 10.00 ? ? ? ? ? 7 G D O1P 1 ATOM 139 O O2P . G D 1 1 ? 21.837 18.954 2.005 1.00 10.00 ? ? ? ? ? 7 G D O2P 1 ATOM 140 O O5* . G D 1 1 ? 23.368 20.228 3.564 1.00 10.00 ? ? ? ? ? 7 G D O5* 1 ATOM 141 C C5* . G D 1 1 ? 23.447 21.445 2.789 1.00 10.00 ? ? ? ? ? 7 G D C5* 1 ATOM 142 C C4* . G D 1 1 ? 24.229 22.432 3.630 1.00 10.00 ? ? ? ? ? 7 G D C4* 1 ATOM 143 O O4* . G D 1 1 ? 23.627 22.835 4.806 1.00 10.00 ? ? ? ? ? 7 G D O4* 1 ATOM 144 C C3* . G D 1 1 ? 25.619 21.876 4.109 1.00 10.00 ? ? ? ? ? 7 G D C3* 1 ATOM 145 O O3* . G D 1 1 ? 26.472 21.760 3.015 1.00 10.00 ? ? ? ? ? 7 G D O3* 1 ATOM 146 C C2* . G D 1 1 ? 25.931 22.937 5.189 1.00 10.00 ? ? ? ? ? 7 G D C2* 1 ATOM 147 C C1* . G D 1 1 ? 24.556 23.147 5.812 1.00 10.00 ? ? ? ? ? 7 G D C1* 1 ATOM 148 N N9 . G D 1 1 ? 24.333 22.164 6.893 1.00 10.00 ? ? ? ? ? 7 G D N9 1 ATOM 149 C C8 . G D 1 1 ? 23.890 20.879 6.761 1.00 10.00 ? ? ? ? ? 7 G D C8 1 ATOM 150 N N7 . G D 1 1 ? 23.814 20.289 7.953 1.00 10.00 ? ? ? ? ? 7 G D N7 1 ATOM 151 C C5 . G D 1 1 ? 24.165 21.218 8.881 1.00 10.00 ? ? ? ? ? 7 G D C5 1 ATOM 152 C C6 . G D 1 1 ? 24.333 21.194 10.267 1.00 10.00 ? ? ? ? ? 7 G D C6 1 ATOM 153 O O6 . G D 1 1 ? 24.165 20.259 11.080 1.00 10.00 ? ? ? ? ? 7 G D O6 1 ATOM 154 N N1 . G D 1 1 ? 24.752 22.394 10.845 1.00 10.00 ? ? ? ? ? 7 G D N1 1 ATOM 155 C C2 . G D 1 1 ? 25.039 23.469 10.123 1.00 10.00 ? ? ? ? ? 7 G D C2 1 ATOM 156 N N2 . G D 1 1 ? 25.457 24.564 10.754 1.00 10.00 ? ? ? ? ? 7 G D N2 1 ATOM 157 N N3 . G D 1 1 ? 24.962 23.550 8.799 1.00 10.00 ? ? ? ? ? 7 G D N3 1 ATOM 158 C C4 . G D 1 1 ? 24.565 22.381 8.233 1.00 10.00 ? ? ? ? ? 7 G D C4 1 ATOM 159 P P . G D 1 2 ? 27.413 20.415 2.694 1.00 10.00 ? ? ? ? ? 8 G D P 1 ATOM 160 O O1P . G D 1 2 ? 28.182 20.957 1.510 1.00 10.00 ? ? ? ? ? 8 G D O1P 1 ATOM 161 O O2P . G D 1 2 ? 26.524 19.347 2.190 1.00 10.00 ? ? ? ? ? 8 G D O2P 1 ATOM 162 O O5* . G D 1 2 ? 28.155 20.140 3.997 1.00 10.00 ? ? ? ? ? 8 G D O5* 1 ATOM 163 C C5* . G D 1 2 ? 29.331 21.032 4.327 1.00 10.00 ? ? ? ? ? 8 G D C5* 1 ATOM 164 C C4* . G D 1 2 ? 30.006 20.292 5.437 1.00 10.00 ? ? ? ? ? 8 G D C4* 1 ATOM 165 O O4* . G D 1 2 ? 29.056 20.218 6.538 1.00 10.00 ? ? ? ? ? 8 G D O4* 1 ATOM 166 C C3* . G D 1 2 ? 30.474 18.862 5.231 1.00 10.00 ? ? ? ? ? 8 G D C3* 1 ATOM 167 O O3* . G D 1 2 ? 31.809 18.740 5.800 1.00 10.00 ? ? ? ? ? 8 G D O3* 1 ATOM 168 C C2* . G D 1 2 ? 29.465 18.025 5.981 1.00 10.00 ? ? ? ? ? 8 G D C2* 1 ATOM 169 C C1* . G D 1 2 ? 29.206 18.947 7.165 1.00 10.00 ? ? ? ? ? 8 G D C1* 1 ATOM 170 N N9 . G D 1 2 ? 27.993 18.597 7.916 1.00 10.00 ? ? ? ? ? 8 G D N9 1 ATOM 171 C C8 . G D 1 2 ? 26.688 18.604 7.400 1.00 10.00 ? ? ? ? ? 8 G D C8 1 ATOM 172 N N7 . G D 1 2 ? 25.778 18.136 8.258 1.00 10.00 ? ? ? ? ? 8 G D N7 1 ATOM 173 C C5 . G D 1 2 ? 26.569 17.703 9.323 1.00 10.00 ? ? ? ? ? 8 G D C5 1 ATOM 174 C C6 . G D 1 2 ? 26.264 17.116 10.564 1.00 10.00 ? ? ? ? ? 8 G D C6 1 ATOM 175 O O6 . G D 1 2 ? 25.048 16.869 10.964 1.00 10.00 ? ? ? ? ? 8 G D O6 1 ATOM 176 N N1 . G D 1 2 ? 27.238 16.808 11.406 1.00 10.00 ? ? ? ? ? 8 G D N1 1 ATOM 177 C C2 . G D 1 2 ? 28.567 17.086 11.038 1.00 10.00 ? ? ? ? ? 8 G D C2 1 ATOM 178 N N2 . G D 1 2 ? 29.499 16.743 11.934 1.00 10.00 ? ? ? ? ? 8 G D N2 1 ATOM 179 N N3 . G D 1 2 ? 28.943 17.642 9.929 1.00 10.00 ? ? ? ? ? 8 G D N3 1 ATOM 180 C C4 . G D 1 2 ? 27.941 17.906 9.075 1.00 10.00 ? ? ? ? ? 8 G D C4 1 HETATM 181 PT PT1 . CPT E 2 . ? 8.536 18.136 7.334 1.00 10.00 ? ? ? ? ? 9 CPT ? PT1 1 HETATM 182 N N1 . CPT E 2 . ? 8.392 17.882 9.269 1.00 10.00 ? ? ? ? ? 9 CPT ? N1 1 HETATM 183 N N2 . CPT E 2 . ? 6.571 18.296 6.942 1.00 10.00 ? ? ? ? ? 9 CPT ? N2 1 HETATM 184 PT PT1 . CPT F 2 . ? 21.975 12.868 7.883 1.00 10.00 ? ? ? ? ? 10 CPT ? PT1 1 HETATM 185 N N1 . CPT F 2 . ? 21.913 13.018 9.917 1.00 10.00 ? ? ? ? ? 10 CPT ? N1 1 HETATM 186 N N2 . CPT F 2 . ? 23.945 12.685 8.176 1.00 10.00 ? ? ? ? ? 10 CPT ? N2 1 HETATM 187 PT PT1 . CPT G 2 . ? 6.626 12.736 7.305 1.00 10.00 ? ? ? ? ? 11 CPT ? PT1 1 HETATM 188 N N1 . CPT G 2 . ? 8.624 12.746 7.107 1.00 10.00 ? ? ? ? ? 11 CPT ? N1 1 HETATM 189 N N2 . CPT G 2 . ? 6.632 14.608 8.167 1.00 10.00 ? ? ? ? ? 11 CPT ? N2 1 HETATM 190 PT PT1 . CPT H 2 . ? 23.780 18.262 8.097 1.00 10.00 ? ? ? ? ? 12 CPT ? PT1 1 HETATM 191 N N1 . CPT H 2 . ? 21.874 18.316 7.268 1.00 10.00 ? ? ? ? ? 12 CPT ? N1 1 HETATM 192 N N2 . CPT H 2 . ? 23.542 16.255 8.415 1.00 10.00 ? ? ? ? ? 12 CPT ? N2 1 HETATM 193 N N . GLY I 3 . ? 26.508 15.835 4.125 1.00 10.00 ? ? ? ? ? 54 GLY ? N 1 HETATM 194 C CA . GLY I 3 . ? 26.117 14.668 4.925 1.00 10.00 ? ? ? ? ? 54 GLY ? CA 1 HETATM 195 C C . GLY I 3 . ? 26.890 14.814 6.204 1.00 10.00 ? ? ? ? ? 54 GLY ? C 1 HETATM 196 O O . GLY I 3 . ? 26.340 14.967 7.285 1.00 10.00 ? ? ? ? ? 54 GLY ? O 1 HETATM 197 O OXT . GLY I 3 . ? 28.155 14.574 6.126 1.00 10.00 ? ? ? ? ? 54 GLY ? OXT 1 HETATM 198 N N . GLY J 3 . ? 20.044 32.459 3.807 1.00 10.00 ? ? ? ? ? 55 GLY ? N 1 HETATM 199 C CA . GLY J 3 . ? 18.608 32.588 4.125 1.00 10.00 ? ? ? ? ? 55 GLY ? CA 1 HETATM 200 C C . GLY J 3 . ? 18.422 33.046 5.556 1.00 10.00 ? ? ? ? ? 55 GLY ? C 1 HETATM 201 O O . GLY J 3 . ? 19.360 32.866 6.377 1.00 10.00 ? ? ? ? ? 55 GLY ? O 1 HETATM 202 O OXT . GLY J 3 . ? 17.212 33.093 6.006 1.00 10.00 ? ? ? ? ? 55 GLY ? OXT 1 HETATM 203 N N . GLY K 3 . ? 28.228 29.479 6.670 1.00 10.00 ? ? ? ? ? 56 GLY ? N 1 HETATM 204 C CA . GLY K 3 . ? 28.598 29.157 5.259 1.00 10.00 ? ? ? ? ? 56 GLY ? CA 1 HETATM 205 C C . GLY K 3 . ? 28.170 30.419 4.455 1.00 10.00 ? ? ? ? ? 56 GLY ? C 1 HETATM 206 O O . GLY K 3 . ? 28.766 31.473 4.768 1.00 10.00 ? ? ? ? ? 56 GLY ? O 1 HETATM 207 O OXT . GLY K 3 . ? 27.489 30.239 3.395 1.00 10.00 ? ? ? ? ? 56 GLY ? OXT 1 HETATM 208 O O . HOH L 4 . ? 17.056 24.032 0.223 1.00 10.00 ? ? ? ? ? 13 HOH ? O 1 HETATM 209 O O . HOH L 4 . ? 19.448 21.757 0.157 1.00 10.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 210 O O . HOH L 4 . ? 24.192 18.520 0.144 1.00 10.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 211 O O . HOH L 4 . ? 28.690 30.998 -1.048 1.00 10.00 ? ? ? ? ? 16 HOH ? O 1 HETATM 212 O O . HOH L 4 . ? 28.940 9.011 0.338 1.00 10.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 213 O O . HOH L 4 . ? 30.550 9.506 10.313 1.00 10.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 214 O O . HOH L 4 . ? 28.094 24.828 1.349 1.00 10.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 215 O O . HOH L 4 . ? 15.978 18.252 2.091 1.00 10.00 ? ? ? ? ? 20 HOH ? O 1 HETATM 216 O O . HOH L 4 . ? 27.150 33.124 0.202 1.00 10.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 217 O O . HOH L 4 . ? 24.180 12.502 3.461 1.00 10.00 ? ? ? ? ? 22 HOH ? O 1 HETATM 218 O O . HOH L 4 . ? 19.738 30.913 1.407 1.00 10.00 ? ? ? ? ? 23 HOH ? O 1 HETATM 219 O O . HOH L 4 . ? 17.462 5.366 3.362 1.00 10.00 ? ? ? ? ? 24 HOH ? O 1 HETATM 220 O O . HOH L 4 . ? 17.914 16.909 4.043 1.00 10.00 ? ? ? ? ? 25 HOH ? O 1 HETATM 221 O O . HOH L 4 . ? 20.780 30.025 4.537 1.00 10.00 ? ? ? ? ? 26 HOH ? O 1 HETATM 222 O O . HOH L 4 . ? 16.216 23.774 4.603 1.00 10.00 ? ? ? ? ? 27 HOH ? O 1 HETATM 223 O O . HOH L 4 . ? 17.246 21.404 3.845 1.00 10.00 ? ? ? ? ? 28 HOH ? O 1 HETATM 224 O O . HOH L 4 . ? 20.099 0.664 4.855 1.00 10.00 ? ? ? ? ? 29 HOH ? O 1 HETATM 225 O O . HOH L 4 . ? 25.036 18.103 4.352 1.00 10.00 ? ? ? ? ? 30 HOH ? O 1 HETATM 226 O O . HOH L 4 . ? 13.992 8.133 5.103 1.00 10.00 ? ? ? ? ? 31 HOH ? O 1 HETATM 227 O O . HOH L 4 . ? 18.749 3.895 5.367 1.00 10.00 ? ? ? ? ? 32 HOH ? O 1 HETATM 228 O O . HOH L 4 . ? 12.135 25.171 8.436 1.00 10.00 ? ? ? ? ? 33 HOH ? O 1 HETATM 229 O O . HOH L 4 . ? 24.455 9.695 6.010 1.00 10.00 ? ? ? ? ? 34 HOH ? O 1 HETATM 230 O O . HOH L 4 . ? 9.804 10.231 6.864 1.00 10.00 ? ? ? ? ? 35 HOH ? O 1 HETATM 231 O O . HOH L 4 . ? 20.942 21.805 6.427 1.00 10.00 ? ? ? ? ? 36 HOH ? O 1 HETATM 232 O O . HOH L 4 . ? 21.183 9.251 8.539 1.00 10.00 ? ? ? ? ? 37 HOH ? O 1 HETATM 233 O O . HOH L 4 . ? 15.605 33.168 2.021 1.00 10.00 ? ? ? ? ? 38 HOH ? O 1 HETATM 234 O O . HOH L 4 . ? 28.870 31.873 1.881 1.00 10.00 ? ? ? ? ? 39 HOH ? O 1 HETATM 235 O O . HOH L 4 . ? 30.403 20.587 -0.920 1.00 10.00 ? ? ? ? ? 40 HOH ? O 1 HETATM 236 O O . HOH L 4 . ? 17.444 4.675 9.034 1.00 10.00 ? ? ? ? ? 41 HOH ? O 1 HETATM 237 O O . HOH L 4 . ? 16.427 21.211 -1.514 1.00 10.00 ? ? ? ? ? 42 HOH ? O 1 HETATM 238 O O . HOH L 4 . ? 18.254 19.872 2.277 1.00 10.00 ? ? ? ? ? 43 HOH ? O 1 HETATM 239 O O . HOH L 4 . ? 17.780 0.688 1.992 1.00 10.00 ? ? ? ? ? 44 HOH ? O 1 HETATM 240 O O . HOH L 4 . ? 13.854 8.729 7.367 1.00 10.00 ? ? ? ? ? 45 HOH ? O 1 HETATM 241 O O . HOH L 4 . ? 23.841 7.163 8.518 1.00 10.00 ? ? ? ? ? 46 HOH ? O 1 HETATM 242 O O . HOH L 4 . ? 27.354 10.394 4.620 1.00 10.00 ? ? ? ? ? 47 HOH ? O 1 HETATM 243 O O . HOH L 4 . ? 16.531 14.608 5.020 1.00 10.00 ? ? ? ? ? 48 HOH ? O 1 HETATM 244 O O . HOH L 4 . ? 17.912 17.957 6.583 1.00 10.00 ? ? ? ? ? 49 HOH ? O 1 HETATM 245 O O . HOH L 4 . ? 32.148 8.129 8.419 1.00 10.00 ? ? ? ? ? 50 HOH ? O 1 HETATM 246 O O . HOH L 4 . ? 24.892 4.980 6.649 1.00 10.00 ? ? ? ? ? 51 HOH ? O 1 HETATM 247 O O . HOH L 4 . ? 15.290 5.848 9.372 1.00 10.00 ? ? ? ? ? 52 HOH ? O 1 HETATM 248 O O . HOH L 4 . ? 27.819 9.336 9.950 1.00 10.00 ? ? ? ? ? 53 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 'ALL OTHER ATOMS' TR isotropic 'ALL WATERS' TR isotropic 'ALL GLYCINES' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'PT 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' #