data_Remediated_restraints_file_for_PDB_entry_2kh4 # This BMRB archive file contains, for PDB entry 2kh4: # # - Coordinates and sequence information from the PDB mmCIF file # - NMR restraints from the PDB MR file # # In this file, the coordinates and NMR restraints share the same atom names, # and in this way can differ from the data deposited at the wwPDB. To achieve # this aim, the NMR restraints were parsed from their original format files, and # the coordinates and NMR restraints information were subsequently harmonized. # # Due to the complexity of this harmonization process, minor modifications could # have occurred to the NMR restraints information, or data could have been lost # because of parsing or conversion errors. The PDB file remains the # authoritative reference for the atomic coordinates and the originally deposited # restraints files remain the primary reference for these data. # # This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in # collaboration with the PDBe (formerly MSD) group at the European # Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud # University of Nijmegen. # # Several software packages were used to produce this file: # # - Wattos (BMRB and CMBI/IMM). # - FormatConverter and NMRStarExport (PDBe). # - CCPN framework (http://www.ccpn.ac.uk/). # # More information about this process can be found in the references below. # Please cite the original reference for this PDB entry. # # JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL # Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED # containing converted and filtered sets of experimental NMR restraints and # coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12. # # WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL # Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy: # development of a software pipeline. Proteins 59, 687-696. # # JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister, # G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for # 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389-396. ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID rr_2kh4 _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 2kh4' _Entry.Version_type original _Entry.NMR_STAR_version 3.1.0.8 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Contains the remediated restraint lists and coordinates for PDB entry 2kh4' _Entry.PDB_coordinate_file_version 3.20 loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2kh4 'Master copy' rr_2kh4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_2kh4 _Assembly.ID 1 _Assembly.Name 2kh4 _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 1599.09734 loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '5 D CP TP FAG P A 3' 1 $5__D__CP_TP__FAG_P_A__3_ A . no . . . . . . rr_2kh4 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5__D__CP_TP__FAG_P_A__3_ _Entity.Sf_category entity _Entity.Sf_framecode 5__D__CP_TP__FAG_P_A__3_ _Entity.Entry_ID rr_2kh4 _Entity.ID 1 _Entity.Name 5__D__CP_TP__FAG_P_A__3_ _Entity.Type polymer _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code CTXA _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Number_of_monomers 4 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 1599.09734 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . rr_2kh4 1 2 . DT . rr_2kh4 1 3 . . . rr_2kh4 1 4 . DA . rr_2kh4 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 rr_2kh4 1 . DT 2 2 rr_2kh4 1 . . 3 3 rr_2kh4 1 . DA 4 4 rr_2kh4 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAG _Chem_comp.Entry_ID rr_2kh4 _Chem_comp.ID 1 _Chem_comp.Name Fag _Chem_comp.Type 'DNA linking' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H25 N5 O14 P' _Chem_comp.Formula_weight 674.49336 save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID rr_2kh4 _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 8 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID rr_2kh4 _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . rr_2kh4 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . rr_2kh4 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID rr_2kh4 _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 2kh4.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_2kh4 1 1 2kh4.mr . . AMBER 2 'dihedral angle' 'Not applicable' 'Not applicable' 26 rr_2kh4 1 1 2kh4.mr . . AMBER 3 distance NOE simple 57 rr_2kh4 1 1 2kh4.mr . . PDB 4 coordinate ensemble 'Not applicable' 0 rr_2kh4 1 1 2kh4.mr . . 'MR format' 5 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_2kh4 1 stop_ save_ save_AMBER_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode AMBER_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID rr_2kh4 _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 3 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . rr_2kh4 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 "2 THY H1' 5 FAG M" 1 1 1 35 rr_2kh4 1 2 "1 CYT H2'' 1 CYT H6" 8 1 9 38 rr_2kh4 1 3 "3 FAG H2'' 3 FAG H4'" 12 1 13 37 rr_2kh4 1 4 "1 CYT H3' 1 CYT H6" 16 1 17 34 rr_2kh4 1 5 "1 CYT H1' 1 CYT H2'" 20 1 21 38 rr_2kh4 1 6 "1 CYT H1' 1 CYT H2''" 24 1 25 36 rr_2kh4 1 7 "1 CYT H1' 1 CYT H6" 28 1 29 38 rr_2kh4 1 8 "2 THY H1' 2 THY H2'" 32 1 33 39 rr_2kh4 1 9 "2 THY H1' 2 THY H2''" 36 1 37 40 rr_2kh4 1 10 "2 THY H1' 2 THY H6" 40 1 41 38 rr_2kh4 1 11 "3 FAG H1' 3 FAG H2''" 44 1 45 37 rr_2kh4 1 12 "3 FAG H1' 3 FAG H3'" 48 1 49 37 rr_2kh4 1 13 "4 ADE H1' 4 ADE H4'" 52 1 53 37 rr_2kh4 1 14 "1 CYT H2' 1 CYT H3'" 56 1 57 36 rr_2kh4 1 15 "1 CYT H2' 1 CYT H6" 60 1 61 38 rr_2kh4 1 16 "3 FAG H2' 5 FAG H5B" 64 1 65 36 rr_2kh4 1 17 "4 ADE H2' 4 ADE H4'" 68 1 69 39 rr_2kh4 1 18 "1 CYT H2'' 1 CYT H3'" 72 1 73 38 rr_2kh4 1 19 "1 CYT H2'' 1 CYT H4'" 76 1 77 37 rr_2kh4 1 20 "3 FAG H2'' 3 FAG H3'" 80 1 81 37 rr_2kh4 1 21 "3 FAG H2'' 5 FAG H5B" 84 1 85 38 rr_2kh4 1 22 "4 ADE H2'' 4 ADE H4'" 88 1 89 38 rr_2kh4 1 23 "1 CYT H3' 1 CYT H5'" 92 1 93 39 rr_2kh4 1 24 "1 CYT H5' 1 CYT H6" 96 1 97 38 rr_2kh4 1 25 "2 THY H1' 2 THY H4'" 100 1 101 38 rr_2kh4 1 26 "3 FAG H1' 3 FAG H2'" 104 1 105 37 rr_2kh4 1 27 "3 FAG H1' 3 FAG H5''" 108 1 109 35 rr_2kh4 1 28 "4 ADE H1' 4 ADE H2'" 112 1 113 39 rr_2kh4 1 29 "2 THY H2' 2 THY H3'" 116 1 117 38 rr_2kh4 1 30 "3 FAG H2' 3 FAG H3'" 120 1 121 37 rr_2kh4 1 31 "4 ADE H2' 4 ADE H3'" 124 1 125 39 rr_2kh4 1 32 "2 THY H2'' 2 THY H3'" 128 1 129 39 rr_2kh4 1 33 "4 ADE H2'' 4 ADE H3'" 132 1 133 40 rr_2kh4 1 34 "2 THY H3' 2 THY H4'" 136 1 137 38 rr_2kh4 1 35 "2 THY H3' 2 THY H6" 140 1 141 38 rr_2kh4 1 36 "4 ADE H3' 4 ADE H4'" 144 1 145 39 rr_2kh4 1 37 "4 ADE H1' 4 ADE H2''" 148 1 149 39 rr_2kh4 1 38 "2 THY H2' 2 THY H6" 152 1 153 38 rr_2kh4 1 39 "2 THY H2'' 2 THY H6" 156 1 157 37 rr_2kh4 1 40 "4 ADE H2'' 4 ADE H8" 160 1 161 39 rr_2kh4 1 41 "1 CYT H3' 1 CYT H4'" 164 1 165 37 rr_2kh4 1 42 "2 THY H3' 2 THY H5'" 168 1 169 37 rr_2kh4 1 43 "2 THY H3' 2 THY H5''" 172 1 173 40 rr_2kh4 1 44 "3 FAG H3' 3 FAG H5''" 176 1 177 35 rr_2kh4 1 45 "4 ADE H3' 4 ADE H5'" 180 1 181 39 rr_2kh4 1 46 '5 FAG H5B 5 FAG M' 184 1 185 35 rr_2kh4 1 47 "4 ADE H2' 4 ADE H8" 190 1 191 37 rr_2kh4 1 48 "3 FAG H3' 3 FAG H4'" 194 1 195 36 rr_2kh4 1 49 "1 CYT H4' 1 CYT H5'" 198 1 199 38 rr_2kh4 1 50 "2 THY H4' 2 THY H5'" 202 1 203 38 rr_2kh4 1 51 "2 THY H4' 2 THY H5''" 206 1 207 39 rr_2kh4 1 52 "3 FAG H4' 3 FAG H5'" 210 1 211 34 rr_2kh4 1 53 "3 FAG H4' 3 FAG H5''" 214 1 215 35 rr_2kh4 1 54 "4 ADE H4' 4 ADE H5'" 218 1 219 38 rr_2kh4 1 55 "4 ADE H4' 4 ADE H5''" 222 1 223 40 rr_2kh4 1 56 "2 THY H5' 2 THY H6" 226 1 227 38 rr_2kh4 1 57 '3 FAG H8 5 FAG H8A' 230 1 231 33 rr_2kh4 1 stop_ loop_ _Gen_dist_constraint_conv_err.ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID _Gen_dist_constraint_conv_err.Parse_file_constraint_ID _Gen_dist_constraint_conv_err.Conv_error_type _Gen_dist_constraint_conv_err.Conv_error_note _Gen_dist_constraint_conv_err.Entry_ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID 1 3 1 1 "Not handling restraint 1, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.5.HM1' (nmrStar names) not linked" rr_2kh4 1 2 3 1 1 "Not handling restraint 1, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.5.HM2' (nmrStar names) not linked" rr_2kh4 1 3 3 1 1 "Not handling restraint 1, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.5.HM3' (nmrStar names) not linked" rr_2kh4 1 4 3 2 1 "Not handling restraint 2, item 1, resonance(s) '2kh4_ambr001.1.H2'2' (nmrStar names),'2kh4_ambr001.1.H6' (nmrStar names) not linked" rr_2kh4 1 5 3 3 1 "Not handling restraint 3, item 1, resonance(s) '2kh4_ambr001.3.H2'2' (nmrStar names),'2kh4_ambr001.3.H4'' (nmrStar names) not linked" rr_2kh4 1 6 3 4 1 "Not handling restraint 4, item 1, resonance(s) '2kh4_ambr001.1.H6' (nmrStar names),'2kh4_ambr001.1.H3'' (nmrStar names) not linked" rr_2kh4 1 7 3 5 1 "Not handling restraint 5, item 1, resonance(s) '2kh4_ambr001.1.H1'' (nmrStar names),'2kh4_ambr001.1.H2'1' (nmrStar names) not linked" rr_2kh4 1 8 3 6 1 "Not handling restraint 6, item 1, resonance(s) '2kh4_ambr001.1.H2'2' (nmrStar names),'2kh4_ambr001.1.H1'' (nmrStar names) not linked" rr_2kh4 1 9 3 7 1 "Not handling restraint 7, item 1, resonance(s) '2kh4_ambr001.1.H6' (nmrStar names),'2kh4_ambr001.1.H1'' (nmrStar names) not linked" rr_2kh4 1 10 3 8 1 "Not handling restraint 8, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.2.H2'1' (nmrStar names) not linked" rr_2kh4 1 11 3 9 1 "Not handling restraint 9, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.2.H2'2' (nmrStar names) not linked" rr_2kh4 1 12 3 10 1 "Not handling restraint 10, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.2.H6' (nmrStar names) not linked" rr_2kh4 1 13 3 11 1 "Not handling restraint 11, item 1, resonance(s) '2kh4_ambr001.3.H2'2' (nmrStar names),'2kh4_ambr001.3.H1'' (nmrStar names) not linked" rr_2kh4 1 14 3 12 1 "Not handling restraint 12, item 1, resonance(s) '2kh4_ambr001.3.H1'' (nmrStar names),'2kh4_ambr001.3.H3'' (nmrStar names) not linked" rr_2kh4 1 15 3 13 1 "Not handling restraint 13, item 1, resonance(s) '2kh4_ambr001.4.H1'' (nmrStar names),'2kh4_ambr001.4.H4'' (nmrStar names) not linked" rr_2kh4 1 16 3 14 1 "Not handling restraint 14, item 1, resonance(s) '2kh4_ambr001.1.H3'' (nmrStar names),'2kh4_ambr001.1.H2'1' (nmrStar names) not linked" rr_2kh4 1 17 3 15 1 "Not handling restraint 15, item 1, resonance(s) '2kh4_ambr001.1.H6' (nmrStar names),'2kh4_ambr001.1.H2'1' (nmrStar names) not linked" rr_2kh4 1 18 3 16 1 "Not handling restraint 16, item 1, resonance(s) '2kh4_ambr001.3.H2'1' (nmrStar names),'2kh4_ambr001.5.H5B' (nmrStar names) not linked" rr_2kh4 1 19 3 17 1 "Not handling restraint 17, item 1, resonance(s) '2kh4_ambr001.4.H4'' (nmrStar names),'2kh4_ambr001.4.H2'1' (nmrStar names) not linked" rr_2kh4 1 20 3 18 1 "Not handling restraint 18, item 1, resonance(s) '2kh4_ambr001.1.H2'2' (nmrStar names),'2kh4_ambr001.1.H3'' (nmrStar names) not linked" rr_2kh4 1 21 3 19 1 "Not handling restraint 19, item 1, resonance(s) '2kh4_ambr001.1.H2'2' (nmrStar names),'2kh4_ambr001.1.H4'' (nmrStar names) not linked" rr_2kh4 1 22 3 20 1 "Not handling restraint 20, item 1, resonance(s) '2kh4_ambr001.3.H2'2' (nmrStar names),'2kh4_ambr001.3.H3'' (nmrStar names) not linked" rr_2kh4 1 23 3 21 1 "Not handling restraint 21, item 1, resonance(s) '2kh4_ambr001.3.H2'2' (nmrStar names),'2kh4_ambr001.5.H5B' (nmrStar names) not linked" rr_2kh4 1 24 3 22 1 "Not handling restraint 22, item 1, resonance(s) '2kh4_ambr001.4.H4'' (nmrStar names),'2kh4_ambr001.4.H2'2' (nmrStar names) not linked" rr_2kh4 1 25 3 23 1 "Not handling restraint 23, item 1, resonance(s) '2kh4_ambr001.1.H3'' (nmrStar names),'2kh4_ambr001.1.H5'1' (nmrStar names) not linked" rr_2kh4 1 26 3 24 1 "Not handling restraint 24, item 1, resonance(s) '2kh4_ambr001.1.H6' (nmrStar names),'2kh4_ambr001.1.H5'1' (nmrStar names) not linked" rr_2kh4 1 27 3 25 1 "Not handling restraint 25, item 1, resonance(s) '2kh4_ambr001.2.H1'' (nmrStar names),'2kh4_ambr001.2.H4'' (nmrStar names) not linked" rr_2kh4 1 28 3 26 1 "Not handling restraint 26, item 1, resonance(s) '2kh4_ambr001.3.H1'' (nmrStar names),'2kh4_ambr001.3.H2'1' (nmrStar names) not linked" rr_2kh4 1 29 3 27 1 "Not handling restraint 27, item 1, resonance(s) '2kh4_ambr001.3.H1'' (nmrStar names),'2kh4_ambr001.3.H5'1' (nmrStar names) not linked" rr_2kh4 1 30 3 28 1 "Not handling restraint 28, item 1, resonance(s) '2kh4_ambr001.4.H1'' (nmrStar names),'2kh4_ambr001.4.H2'1' (nmrStar names) not linked" rr_2kh4 1 31 3 29 1 "Not handling restraint 29, item 1, resonance(s) '2kh4_ambr001.2.H2'1' (nmrStar names),'2kh4_ambr001.2.H3'' (nmrStar names) not linked" rr_2kh4 1 32 3 30 1 "Not handling restraint 30, item 1, resonance(s) '2kh4_ambr001.3.H3'' (nmrStar names),'2kh4_ambr001.3.H2'1' (nmrStar names) not linked" rr_2kh4 1 33 3 31 1 "Not handling restraint 31, item 1, resonance(s) '2kh4_ambr001.4.H2'1' (nmrStar names),'2kh4_ambr001.4.H3'' (nmrStar names) not linked" rr_2kh4 1 34 3 32 1 "Not handling restraint 32, item 1, resonance(s) '2kh4_ambr001.2.H2'2' (nmrStar names),'2kh4_ambr001.2.H3'' (nmrStar names) not linked" rr_2kh4 1 35 3 33 1 "Not handling restraint 33, item 1, resonance(s) '2kh4_ambr001.4.H2'2' (nmrStar names),'2kh4_ambr001.4.H3'' (nmrStar names) not linked" rr_2kh4 1 36 3 34 1 "Not handling restraint 34, item 1, resonance(s) '2kh4_ambr001.2.H4'' (nmrStar names),'2kh4_ambr001.2.H3'' (nmrStar names) not linked" rr_2kh4 1 37 3 35 1 "Not handling restraint 35, item 1, resonance(s) '2kh4_ambr001.2.H6' (nmrStar names),'2kh4_ambr001.2.H3'' (nmrStar names) not linked" rr_2kh4 1 38 3 36 1 "Not handling restraint 36, item 1, resonance(s) '2kh4_ambr001.4.H4'' (nmrStar names),'2kh4_ambr001.4.H3'' (nmrStar names) not linked" rr_2kh4 1 39 3 37 1 "Not handling restraint 37, item 1, resonance(s) '2kh4_ambr001.4.H1'' (nmrStar names),'2kh4_ambr001.4.H2'2' (nmrStar names) not linked" rr_2kh4 1 40 3 38 1 "Not handling restraint 38, item 1, resonance(s) '2kh4_ambr001.2.H2'1' (nmrStar names),'2kh4_ambr001.2.H6' (nmrStar names) not linked" rr_2kh4 1 41 3 39 1 "Not handling restraint 39, item 1, resonance(s) '2kh4_ambr001.2.H2'2' (nmrStar names),'2kh4_ambr001.2.H6' (nmrStar names) not linked" rr_2kh4 1 42 3 40 1 "Not handling restraint 40, item 1, resonance(s) '2kh4_ambr001.4.H2'2' (nmrStar names),'2kh4_ambr001.4.H8' (nmrStar names) not linked" rr_2kh4 1 43 3 41 1 "Not handling restraint 41, item 1, resonance(s) '2kh4_ambr001.1.H3'' (nmrStar names),'2kh4_ambr001.1.H4'' (nmrStar names) not linked" rr_2kh4 1 44 3 42 1 "Not handling restraint 42, item 1, resonance(s) '2kh4_ambr001.2.H3'' (nmrStar names),'2kh4_ambr001.2.H5'1' (nmrStar names) not linked" rr_2kh4 1 45 3 43 1 "Not handling restraint 43, item 1, resonance(s) '2kh4_ambr001.2.H3'' (nmrStar names),'2kh4_ambr001.2.H5'2' (nmrStar names) not linked" rr_2kh4 1 46 3 44 1 "Not handling restraint 44, item 1, resonance(s) '2kh4_ambr001.3.H3'' (nmrStar names),'2kh4_ambr001.3.H5'1' (nmrStar names) not linked" rr_2kh4 1 47 3 45 1 "Not handling restraint 45, item 1, resonance(s) '2kh4_ambr001.4.H3'' (nmrStar names),'2kh4_ambr001.4.H5'1' (nmrStar names) not linked" rr_2kh4 1 48 3 46 1 "Not handling restraint 46, item 1, resonance(s) '2kh4_ambr001.5.HM1' (nmrStar names),'2kh4_ambr001.5.H5B' (nmrStar names) not linked" rr_2kh4 1 49 3 46 1 "Not handling restraint 46, item 1, resonance(s) '2kh4_ambr001.5.HM2' (nmrStar names),'2kh4_ambr001.5.H5B' (nmrStar names) not linked" rr_2kh4 1 50 3 46 1 "Not handling restraint 46, item 1, resonance(s) '2kh4_ambr001.5.HM3' (nmrStar names),'2kh4_ambr001.5.H5B' (nmrStar names) not linked" rr_2kh4 1 51 3 47 1 "Not handling restraint 47, item 1, resonance(s) '2kh4_ambr001.4.H2'1' (nmrStar names),'2kh4_ambr001.4.H8' (nmrStar names) not linked" rr_2kh4 1 52 3 48 1 "Not handling restraint 48, item 1, resonance(s) '2kh4_ambr001.3.H4'' (nmrStar names),'2kh4_ambr001.3.H3'' (nmrStar names) not linked" rr_2kh4 1 53 3 49 1 "Not handling restraint 49, item 1, resonance(s) '2kh4_ambr001.1.H4'' (nmrStar names),'2kh4_ambr001.1.H5'1' (nmrStar names) not linked" rr_2kh4 1 54 3 50 1 "Not handling restraint 50, item 1, resonance(s) '2kh4_ambr001.2.H4'' (nmrStar names),'2kh4_ambr001.2.H5'1' (nmrStar names) not linked" rr_2kh4 1 55 3 51 1 "Not handling restraint 51, item 1, resonance(s) '2kh4_ambr001.2.H4'' (nmrStar names),'2kh4_ambr001.2.H5'2' (nmrStar names) not linked" rr_2kh4 1 56 3 52 1 "Not handling restraint 52, item 1, resonance(s) '2kh4_ambr001.3.H4'' (nmrStar names),'2kh4_ambr001.3.H5'2' (nmrStar names) not linked" rr_2kh4 1 57 3 53 1 "Not handling restraint 53, item 1, resonance(s) '2kh4_ambr001.3.H4'' (nmrStar names),'2kh4_ambr001.3.H5'1' (nmrStar names) not linked" rr_2kh4 1 58 3 54 1 "Not handling restraint 54, item 1, resonance(s) '2kh4_ambr001.4.H4'' (nmrStar names),'2kh4_ambr001.4.H5'1' (nmrStar names) not linked" rr_2kh4 1 59 3 55 1 "Not handling restraint 55, item 1, resonance(s) '2kh4_ambr001.4.H4'' (nmrStar names),'2kh4_ambr001.4.H5'2' (nmrStar names) not linked" rr_2kh4 1 60 3 56 1 "Not handling restraint 56, item 1, resonance(s) '2kh4_ambr001.2.H6' (nmrStar names),'2kh4_ambr001.2.H5'1' (nmrStar names) not linked" rr_2kh4 1 61 3 57 1 "Not handling restraint 57, item 1, resonance(s) '2kh4_ambr001.3.H8' (nmrStar names),'2kh4_ambr001.5.H8A' (nmrStar names) not linked" rr_2kh4 1 stop_ save_ save_AMBER_dihedral_2 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode AMBER_dihedral_2 _Torsion_angle_constraint_list.Entry_ID rr_2kh4 _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Details 'Generated by Wattos' _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 2 loop_ _Torsion_angle_constraint_software.Software_ID _Torsion_angle_constraint_software.Software_label _Torsion_angle_constraint_software.Method_ID _Torsion_angle_constraint_software.Method_label _Torsion_angle_constraint_software.Entry_ID _Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID . . . . rr_2kh4 1 stop_ loop_ _TA_constraint_comment_org.ID _TA_constraint_comment_org.Comment_text _TA_constraint_comment_org.Comment_begin_line _TA_constraint_comment_org.Comment_begin_column _TA_constraint_comment_org.Comment_end_line _TA_constraint_comment_org.Comment_end_column _TA_constraint_comment_org.Entry_ID _TA_constraint_comment_org.Torsion_angle_constraint_list_ID 1 "2 THY ALPHA: (1 DC5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') -120.0 -10.0" 1 1 1 72 rr_2kh4 1 2 "4 ADE ALPHA: (3 FAG O3')-(4 DA3 P)-(4 DA3 O5')-(4 DA3 C5') -120.0 -10.0" 6 1 6 75 rr_2kh4 1 3 "4 ADE BETA: (4 DA3 P)-(4 DA3 O5')-(4 DA3 C5')-(4 DA3 C4') 50.0 280.0" 11 1 11 73 rr_2kh4 1 4 "1 CYT GAMMA: (1 DC5 O5')-(1 DC5 C5')-(1 DC5 C4')-(1 DC5 C3') -20.0 140.0" 16 1 16 76 rr_2kh4 1 5 "3 GUA GAMMA: (3 FAG O5')-(3 FAG C5')-(3 FAG C4')-(3 FAG C3') -20.0 140.0" 21 1 21 76 rr_2kh4 1 6 "4 ADE GAMMA: (4 DA3 O5')-(4 DA3 C5')-(4 DA3 C4')-(4 DA3 C3') -20.0 140.0" 26 1 26 76 rr_2kh4 1 7 "1 CYT EPSILN: (1 DC5 C4')-(1 DC5 C3')-(1 DC5 O3')-(2 DT P) -210.0 30.0" 31 1 31 75 rr_2kh4 1 8 "1 CYT ZETA: (1 DC5 C3')-(1 DC5 O3')-(2 DT P)-(2 DT O5') 150.0 330.0" 36 1 36 71 rr_2kh4 1 9 "1 CYT CHI: (1 DC5 O4')-(1 DC5 C1')-(1 DC5 N1)-(1 DC5 C2) 180.0 340.0" 41 1 41 72 rr_2kh4 1 10 "2 THY CHI: (2 DT O4')-(2 DT C1')-(2 DT N1)-(2 DT C2) 180.0 340.0" 46 1 46 68 rr_2kh4 1 11 "4 ADE CHI: (4 DA3 O4')-(4 DA3 C1')-(4 DA3 N9)-(4 DA3 C4) 180.0 340.0" 51 1 51 72 rr_2kh4 1 12 "1 CYT NU0: (1 DC5 C4')-(1 DC5 O4')-(1 DC5 C1')-(1 DC5 C2') -38.5 17.5" 56 1 56 74 rr_2kh4 1 13 "1 CYT NU1: (1 DC5 O4')-(1 DC5 C1')-(1 DC5 C2')-(1 DC5 C3') -26.7 38.5" 61 1 61 74 rr_2kh4 1 14 "1 CYT NU2: (1 DC5 C1')-(1 DC5 C2')-(1 DC5 C3')-(1 DC5 C4') -38.5 37.9" 66 1 66 74 rr_2kh4 1 15 "1 CYT NU3: (1 DC5 C2')-(1 DC5 C3')-(1 DC5 C4')-(1 DC5 O4') -38.5 38.5" 71 1 71 74 rr_2kh4 1 16 "1 CYT NU4: (1 DC5 C3')-(1 DC5 C4')-(1 DC5 O4')-(1 DC5 C1') -34.3 38.5" 76 1 76 74 rr_2kh4 1 17 "3 GUA NU0: (3 FAG C4')-(3 FAG O4')-(3 FAG C1')-(3 FAG C2') -23.7 8.0" 81 1 81 74 rr_2kh4 1 18 "3 GUA NU1: (3 FAG O4')-(3 FAG C1')-(3 FAG C2')-(3 FAG C3') 11.4 41.4" 86 1 86 74 rr_2kh4 1 19 "3 GUA NU2: (3 FAG C1')-(3 FAG C2')-(3 FAG C3')-(3 FAG C4') -50.9 -20.9" 91 1 91 74 rr_2kh4 1 20 "3 GUA NU3: (3 FAG C2')-(3 FAG C3')-(3 FAG C4')-(3 FAG O4') 14.9 44.9" 96 1 96 74 rr_2kh4 1 21 "3 GUA NU4: (3 FAG C3')-(3 FAG C4')-(3 FAG O4')-(3 FAG C1') -28.6 1.4" 101 1 101 74 rr_2kh4 1 22 "4 ADE NU0: (4 DA3 C4')-(4 DA3 O4')-(4 DA3 C1')-(4 DA3 C2') -23.7 8.0" 106 1 106 74 rr_2kh4 1 23 "4 ADE NU1: (4 DA3 O4')-(4 DA3 C1')-(4 DA3 C2')-(4 DA3 C3') 11.4 41.4" 111 1 111 74 rr_2kh4 1 24 "4 ADE NU2: (4 DA3 C1')-(4 DA3 C2')-(4 DA3 C3')-(4 DA3 C4') -50.9 -20.9" 116 1 116 74 rr_2kh4 1 25 "4 ADE NU3: (4 DA3 C2')-(4 DA3 C3')-(4 DA3 C4')-(4 DA3 O4') 14.9 44.9" 121 1 121 74 rr_2kh4 1 26 "4 ADE NU4: (4 DA3 C3')-(4 DA3 C4')-(4 DA3 O4')-(4 DA3 C1') -28.6 1.4" 126 1 126 74 rr_2kh4 1 stop_ loop_ _TA_constraint_conv_err.ID _TA_constraint_conv_err.Parse_file_ID _TA_constraint_conv_err.Parse_file_constraint_ID _TA_constraint_conv_err.Conv_error_type _TA_constraint_conv_err.Conv_error_note _TA_constraint_conv_err.Entry_ID _TA_constraint_conv_err.Torsion_angle_constraint_list_ID 1 2 1 1 "Not handling restraint 1, resonance(s) '2kh4_ambr001.1.O3'' (nmrStar names),'2kh4_ambr001.2.P' (nmrStar names),'2kh4_ambr001.2.O5'' (nmrStar names),'2kh4_ambr001.2.C5'' (nmrStar names) not linked" rr_2kh4 1 2 2 2 1 "Not handling restraint 2, resonance(s) '2kh4_ambr001.3.O3'' (nmrStar names),'2kh4_ambr001.4.P' (nmrStar names),'2kh4_ambr001.4.O5'' (nmrStar names),'2kh4_ambr001.4.C5'' (nmrStar names) not linked" rr_2kh4 1 3 2 3 1 "Not handling restraint 3, resonance(s) '2kh4_ambr001.4.P' (nmrStar names),'2kh4_ambr001.4.O5'' (nmrStar names),'2kh4_ambr001.4.C5'' (nmrStar names),'2kh4_ambr001.4.C4'' (nmrStar names) not linked" rr_2kh4 1 4 2 4 1 "Not handling restraint 4, resonance(s) '2kh4_ambr001.1.O5'' (nmrStar names),'2kh4_ambr001.1.C5'' (nmrStar names),'2kh4_ambr001.1.C4'' (nmrStar names),'2kh4_ambr001.1.C3'' (nmrStar names) not linked" rr_2kh4 1 5 2 5 1 "Not handling restraint 5, resonance(s) '2kh4_ambr001.3.O5'' (nmrStar names),'2kh4_ambr001.3.C5'' (nmrStar names),'2kh4_ambr001.3.C4'' (nmrStar names),'2kh4_ambr001.3.C3'' (nmrStar names) not linked" rr_2kh4 1 6 2 6 1 "Not handling restraint 6, resonance(s) '2kh4_ambr001.4.O5'' (nmrStar names),'2kh4_ambr001.4.C5'' (nmrStar names),'2kh4_ambr001.4.C4'' (nmrStar names),'2kh4_ambr001.4.C3'' (nmrStar names) not linked" rr_2kh4 1 7 2 7 1 "Not handling restraint 7, resonance(s) '2kh4_ambr001.1.C4'' (nmrStar names),'2kh4_ambr001.1.C3'' (nmrStar names),'2kh4_ambr001.1.O3'' (nmrStar names),'2kh4_ambr001.2.P' (nmrStar names) not linked" rr_2kh4 1 8 2 8 1 "Not handling restraint 8, resonance(s) '2kh4_ambr001.1.C3'' (nmrStar names),'2kh4_ambr001.1.O3'' (nmrStar names),'2kh4_ambr001.2.P' (nmrStar names),'2kh4_ambr001.2.O5'' (nmrStar names) not linked" rr_2kh4 1 9 2 9 1 "Not handling restraint 9, resonance(s) '2kh4_ambr001.1.O4'' (nmrStar names),'2kh4_ambr001.1.C1'' (nmrStar names),'2kh4_ambr001.1.N1' (nmrStar names),'2kh4_ambr001.1.C2' (nmrStar names) not linked" rr_2kh4 1 10 2 10 1 "Not handling restraint 10, resonance(s) '2kh4_ambr001.2.O4'' (nmrStar names),'2kh4_ambr001.2.C1'' (nmrStar names),'2kh4_ambr001.2.N1' (nmrStar names),'2kh4_ambr001.2.C2' (nmrStar names) not linked" rr_2kh4 1 11 2 11 1 "Not handling restraint 11, resonance(s) '2kh4_ambr001.4.O4'' (nmrStar names),'2kh4_ambr001.4.C1'' (nmrStar names),'2kh4_ambr001.4.N9' (nmrStar names),'2kh4_ambr001.4.C4' (nmrStar names) not linked" rr_2kh4 1 12 2 12 1 "Not handling restraint 12, resonance(s) '2kh4_ambr001.1.C4'' (nmrStar names),'2kh4_ambr001.1.O4'' (nmrStar names),'2kh4_ambr001.1.C1'' (nmrStar names),'2kh4_ambr001.1.C2'' (nmrStar names) not linked" rr_2kh4 1 13 2 13 1 "Not handling restraint 13, resonance(s) '2kh4_ambr001.1.O4'' (nmrStar names),'2kh4_ambr001.1.C1'' (nmrStar names),'2kh4_ambr001.1.C2'' (nmrStar names),'2kh4_ambr001.1.C3'' (nmrStar names) not linked" rr_2kh4 1 14 2 14 1 "Not handling restraint 14, resonance(s) '2kh4_ambr001.1.C1'' (nmrStar names),'2kh4_ambr001.1.C2'' (nmrStar names),'2kh4_ambr001.1.C3'' (nmrStar names),'2kh4_ambr001.1.C4'' (nmrStar names) not linked" rr_2kh4 1 15 2 15 1 "Not handling restraint 15, resonance(s) '2kh4_ambr001.1.C2'' (nmrStar names),'2kh4_ambr001.1.C3'' (nmrStar names),'2kh4_ambr001.1.C4'' (nmrStar names),'2kh4_ambr001.1.O4'' (nmrStar names) not linked" rr_2kh4 1 16 2 16 1 "Not handling restraint 16, resonance(s) '2kh4_ambr001.1.C3'' (nmrStar names),'2kh4_ambr001.1.C4'' (nmrStar names),'2kh4_ambr001.1.O4'' (nmrStar names),'2kh4_ambr001.1.C1'' (nmrStar names) not linked" rr_2kh4 1 17 2 17 1 "Not handling restraint 17, resonance(s) '2kh4_ambr001.3.C4'' (nmrStar names),'2kh4_ambr001.3.O4'' (nmrStar names),'2kh4_ambr001.3.C1'' (nmrStar names),'2kh4_ambr001.3.C2'' (nmrStar names) not linked" rr_2kh4 1 18 2 18 1 "Not handling restraint 18, resonance(s) '2kh4_ambr001.3.O4'' (nmrStar names),'2kh4_ambr001.3.C1'' (nmrStar names),'2kh4_ambr001.3.C2'' (nmrStar names),'2kh4_ambr001.3.C3'' (nmrStar names) not linked" rr_2kh4 1 19 2 19 1 "Not handling restraint 19, resonance(s) '2kh4_ambr001.3.C1'' (nmrStar names),'2kh4_ambr001.3.C2'' (nmrStar names),'2kh4_ambr001.3.C3'' (nmrStar names),'2kh4_ambr001.3.C4'' (nmrStar names) not linked" rr_2kh4 1 20 2 20 1 "Not handling restraint 20, resonance(s) '2kh4_ambr001.3.C2'' (nmrStar names),'2kh4_ambr001.3.C3'' (nmrStar names),'2kh4_ambr001.3.C4'' (nmrStar names),'2kh4_ambr001.3.O4'' (nmrStar names) not linked" rr_2kh4 1 21 2 21 1 "Not handling restraint 21, resonance(s) '2kh4_ambr001.3.C3'' (nmrStar names),'2kh4_ambr001.3.C4'' (nmrStar names),'2kh4_ambr001.3.O4'' (nmrStar names),'2kh4_ambr001.3.C1'' (nmrStar names) not linked" rr_2kh4 1 22 2 22 1 "Not handling restraint 22, resonance(s) '2kh4_ambr001.4.C4'' (nmrStar names),'2kh4_ambr001.4.O4'' (nmrStar names),'2kh4_ambr001.4.C1'' (nmrStar names),'2kh4_ambr001.4.C2'' (nmrStar names) not linked" rr_2kh4 1 23 2 23 1 "Not handling restraint 23, resonance(s) '2kh4_ambr001.4.O4'' (nmrStar names),'2kh4_ambr001.4.C1'' (nmrStar names),'2kh4_ambr001.4.C2'' (nmrStar names),'2kh4_ambr001.4.C3'' (nmrStar names) not linked" rr_2kh4 1 24 2 24 1 "Not handling restraint 24, resonance(s) '2kh4_ambr001.4.C1'' (nmrStar names),'2kh4_ambr001.4.C2'' (nmrStar names),'2kh4_ambr001.4.C3'' (nmrStar names),'2kh4_ambr001.4.C4'' (nmrStar names) not linked" rr_2kh4 1 25 2 25 1 "Not handling restraint 25, resonance(s) '2kh4_ambr001.4.C2'' (nmrStar names),'2kh4_ambr001.4.C3'' (nmrStar names),'2kh4_ambr001.4.C4'' (nmrStar names),'2kh4_ambr001.4.O4'' (nmrStar names) not linked" rr_2kh4 1 26 2 26 1 "Not handling restraint 26, resonance(s) '2kh4_ambr001.4.C3'' (nmrStar names),'2kh4_ambr001.4.C4'' (nmrStar names),'2kh4_ambr001.4.O4'' (nmrStar names),'2kh4_ambr001.4.C1'' (nmrStar names) not linked" rr_2kh4 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID rr_2kh4 _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment "*HEADER DNA 24-MAR-09 2KH4 *TITLE AFLATOXIN FORMAMIDOPYRIMIDINE ALPHA ANOMER IN SINGLE STRAND *TITLE 2 DNA *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: 5'-D(*CP*TP*(FAG)P*A)-3'; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS AFLATOXIN, FORMAMIDOPYRIMIDINE, ALPHA ANOMER, DNA *EXPDTA SOLUTION NMR *NUMMDL 8 *AUTHOR K.L.BROWN *REVDAT 1 15-DEC-09 2KH4 0" save_