data_Remediated_restraints_file_for_PDB_entry_1lcm # This BMRB archive file contains, for PDB entry 1lcm: # # - 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_1lcm _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1lcm' _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 1lcm' _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 1lcm 'Master copy' rr_1lcm stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1lcm _Assembly.ID 1 _Assembly.Name 1lcm _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 1038.2691 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 'CYCLO D ALA LEU D MEASP ARG ADDA D GLU MDHA' 1 $CYCLO__D_ALA_LEU_D_MEASP_ARG_ADDA_D_GLU_MDHA__ A . no . . . . . . rr_1lcm 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CYCLO__D_ALA_LEU_D_MEASP_ARG_ADDA_D_GLU_MDHA__ _Entity.Sf_category entity _Entity.Sf_framecode CYCLO__D_ALA_LEU_D_MEASP_ARG_ADDA_D_GLU_MDHA__ _Entity.Entry_ID rr_1lcm _Entity.ID 1 _Entity.Name CYCLO__D_ALA_LEU_D_MEASP_ARG_ADDA_D_GLU_MDHA__ _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID DAL _Entity.Number_of_monomers 7 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Parent_entity_ID 1 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 . DAL . rr_1lcm 1 2 . LEU . rr_1lcm 1 3 . ACB . rr_1lcm 1 4 . ARG . rr_1lcm 1 5 . ADD . rr_1lcm 1 6 . . . rr_1lcm 1 7 . DAM . rr_1lcm 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID rr_1lcm _Chem_comp.ID DAL _Chem_comp.Name D-alanine _Chem_comp.Type 'L-peptide NH3 amino terminus' _Chem_comp.PDB_code DAL _Chem_comp.Std_deriv_one_letter_code A _Chem_comp.Std_deriv_three_letter_code Ala _Chem_comp.Std_deriv_PDB_code ALA _Chem_comp.Std_deriv_chem_comp_name ALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H6 N O' _Chem_comp.Formula_weight 72.0865 loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID D-alanine name rr_1lcm DAL stop_ save_ save_chem_comp_ACB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACB _Chem_comp.Entry_ID rr_1lcm _Chem_comp.ID ACB _Chem_comp.Name '3-METHYL-ASPARTIC ACID' _Chem_comp.Type non-polymer _Chem_comp.PDB_code ACB _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.1304 save_ save_chem_comp_ADD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADD _Chem_comp.Entry_ID rr_1lcm _Chem_comp.ID ADD _Chem_comp.Name '2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.PDB_code ADD _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H33 N O3' _Chem_comp.Formula_weight 335.4856 save_ save_chem_comp_ILG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ILG _Chem_comp.Entry_ID rr_1lcm _Chem_comp.ID 1 _Chem_comp.Name Ilg _Chem_comp.Type 'L-peptide linking' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H6 N O2' _Chem_comp.Formula_weight 112.1079 save_ save_chem_comp_DAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAM _Chem_comp.Entry_ID rr_1lcm _Chem_comp.ID DAM _Chem_comp.Name N-METHYL-ALPHA-BETA-DEHYDROALANINE _Chem_comp.Type non-polymer _Chem_comp.PDB_code DAM _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.1048 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_1lcm _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 1 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_1lcm _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_1lcm 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_1lcm 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 1 DAL C C 9.423 3.028 3.421 . . . 1.0 . . . . . . . . . . . . A . 1 DAL C . . . . . . . . . rr_1lcm 1 . 1 . 2 . 1 1 1 DAL CA C 8.998 4.482 3.189 . . . 1.0 . . . . . . . . . . . . A . 1 DAL CA . . . . . . . . . rr_1lcm 1 . 1 . 3 . 1 1 1 DAL CB C 8.728 4.715 1.698 . . . 1.0 . . . . . . . . . . . . A . 1 DAL CB . . . . . . . . . rr_1lcm 1 . 1 . 4 . 1 1 1 DAL H2 H 6.929 4.980 3.507 . . . 1.0 . . . . . . . . . . . . A . 1 DAL H2 . . . . . . . . . rr_1lcm 1 . 1 . 5 . 1 1 1 DAL HA H 9.790 5.140 3.515 . . . 1.0 . . . . . . . . . . . . A . 1 DAL HA . . . . . . . . . rr_1lcm 1 . 1 . 6 . 1 1 1 DAL HB1 H 9.666 4.749 1.162 . . . 1.0 . . . . . . . . . . . . A . 1 DAL HB1 . . . . . . . . . rr_1lcm 1 . 1 . 7 . 1 1 1 DAL HB2 H 8.207 5.653 1.567 . . . 1.0 . . . . . . . . . . . . A . 1 DAL HB2 . . . . . . . . . rr_1lcm 1 . 1 . 8 . 1 1 1 DAL HB3 H 8.122 3.910 1.310 . . . 1.0 . . . . . . . . . . . . A . 1 DAL HB3 . . . . . . . . . rr_1lcm 1 . 1 . 9 . 1 1 1 DAL N N 7.766 4.772 3.973 . . . 1.0 . . . . . . . . . . . . A . 1 DAL N . . . . . . . . . rr_1lcm 1 . 1 . 10 . 1 1 1 DAL O O 10.566 2.670 3.221 . . . 1.0 . . . . . . . . . . . . A . 1 DAL O . . . . . . . . . rr_1lcm 1 . 1 . 11 . 1 1 2 LEU C C 8.122 -0.099 2.994 . . . 1.0 . . . . . . . . . . . . A . 2 LEU C . . . . . . . . . rr_1lcm 1 . 1 . 12 . 1 1 2 LEU CA C 8.867 0.742 4.017 . . . 1.0 . . . . . . . . . . . . A . 2 LEU CA . . . . . . . . . rr_1lcm 1 . 1 . 13 . 1 1 2 LEU CB C 8.451 0.284 5.417 . . . 1.0 . . . . . . . . . . . . A . 2 LEU CB . . . . . . . . . rr_1lcm 1 . 1 . 14 . 1 1 2 LEU CD1 C 7.960 1.169 7.710 . . . 1.0 . . . . . . . . . . . . A . 2 LEU CD1 . . . . . . . . . rr_1lcm 1 . 1 . 15 . 1 1 2 LEU CD2 C 10.272 1.335 6.747 . . . 1.0 . . . . . . . . . . . . A . 2 LEU CD2 . . . . . . . . . rr_1lcm 1 . 1 . 16 . 1 1 2 LEU CG C 8.777 1.382 6.417 . . . 1.0 . . . . . . . . . . . . A . 2 LEU CG . . . . . . . . . rr_1lcm 1 . 1 . 17 . 1 1 2 LEU H H 7.580 2.477 3.944 . . . 1.0 . . . . . . . . . . . . A . 2 LEU H . . . . . . . . . rr_1lcm 1 . 1 . 18 . 1 1 2 LEU HA H 9.932 0.618 3.898 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HA . . . . . . . . . rr_1lcm 1 . 1 . 19 . 1 1 2 LEU HB2 H 7.389 0.086 5.429 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HB2 . . . . . . . . . rr_1lcm 1 . 1 . 20 . 1 1 2 LEU HB3 H 8.989 -0.615 5.679 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HB3 . . . . . . . . . rr_1lcm 1 . 1 . 21 . 1 1 2 LEU HD11 H 7.025 0.680 7.475 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD11 . . . . . . . . . rr_1lcm 1 . 1 . 22 . 1 1 2 LEU HD12 H 8.522 0.550 8.398 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD12 . . . . . . . . . rr_1lcm 1 . 1 . 23 . 1 1 2 LEU HD13 H 7.756 2.123 8.175 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD13 . . . . . . . . . rr_1lcm 1 . 1 . 24 . 1 1 2 LEU HD21 H 10.809 0.895 5.920 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD21 . . . . . . . . . rr_1lcm 1 . 1 . 25 . 1 1 2 LEU HD22 H 10.634 2.338 6.919 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD22 . . . . . . . . . rr_1lcm 1 . 1 . 26 . 1 1 2 LEU HD23 H 10.427 0.739 7.634 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HD23 . . . . . . . . . rr_1lcm 1 . 1 . 27 . 1 1 2 LEU HG H 8.536 2.337 5.966 . . . 1.0 . . . . . . . . . . . . A . 2 LEU HG . . . . . . . . . rr_1lcm 1 . 1 . 28 . 1 1 2 LEU N N 8.507 2.178 3.812 . . . 1.0 . . . . . . . . . . . . A . 2 LEU N . . . . . . . . . rr_1lcm 1 . 1 . 29 . 1 1 2 LEU O O 8.691 -0.919 2.300 . . . 1.0 . . . . . . . . . . . . A . 2 LEU O . . . . . . . . . rr_1lcm 1 . 1 . 30 . 1 1 3 ACB C C 4.093 0.745 1.661 . . . 1.0 . . . . . . . . . . . . A . 3 ACB C . . . . . . . . . rr_1lcm 1 . 1 . 31 . 1 1 3 ACB C1 C 4.956 -1.568 2.938 . . . 1.0 . . . . . . . . . . . . A . 3 ACB C1 . . . . . . . . . rr_1lcm 1 . 1 . 32 . 1 1 3 ACB C2 C 6.001 -0.828 2.098 . . . 1.0 . . . . . . . . . . . . A . 3 ACB C2 . . . . . . . . . rr_1lcm 1 . 1 . 33 . 1 1 3 ACB C3 C 5.312 0.049 1.056 . . . 1.0 . . . . . . . . . . . . A . 3 ACB C3 . . . . . . . . . rr_1lcm 1 . 1 . 34 . 1 1 3 ACB C4 C 6.292 1.094 0.548 . . . 1.0 . . . . . . . . . . . . A . 3 ACB C4 . . . . . . . . . rr_1lcm 1 . 1 . 35 . 1 1 3 ACB H2 H 6.633 -1.546 1.597 . . . 1.0 . . . . . . . . . . . . A . 3 ACB H2 . . . . . . . . . rr_1lcm 1 . 1 . 36 . 1 1 3 ACB H3 H 5.003 -0.559 0.238 . . . 1.0 . . . . . . . . . . . . A . 3 ACB H3 . . . . . . . . . rr_1lcm 1 . 1 . 37 . 1 1 3 ACB H41 H 6.369 1.013 -0.527 . . . 1.0 . . . . . . . . . . . . A . 3 ACB H41 . . . . . . . . . rr_1lcm 1 . 1 . 38 . 1 1 3 ACB H42 H 7.259 0.923 0.994 . . . 1.0 . . . . . . . . . . . . A . 3 ACB H42 . . . . . . . . . rr_1lcm 1 . 1 . 39 . 1 1 3 ACB H43 H 5.936 2.076 0.813 . . . 1.0 . . . . . . . . . . . . A . 3 ACB H43 . . . . . . . . . rr_1lcm 1 . 1 . 40 . 1 1 3 ACB HN21 H 6.399 0.650 3.605 . . . 1.0 . . . . . . . . . . . . A . 3 ACB HN21 . . . . . . . . . rr_1lcm 1 . 1 . 41 . 1 1 3 ACB N2 N 6.830 0.032 2.978 . . . 1.0 . . . . . . . . . . . . A . 3 ACB N2 . . . . . . . . . rr_1lcm 1 . 1 . 42 . 1 1 3 ACB O O 4.221 1.729 2.362 . . . 1.0 . . . . . . . . . . . . A . 3 ACB O . . . . . . . . . rr_1lcm 1 . 1 . 43 . 1 1 3 ACB O1 O 4.556 -2.647 2.535 . . . 1.0 . . . . . . . . . . . . A . 3 ACB O1 . . . . . . . . . rr_1lcm 1 . 1 . 44 . 1 1 3 ACB O2 O 4.618 -1.069 3.999 . . . 1.0 . . . . . . . . . . . . A . 3 ACB O2 . . . . . . . . . rr_1lcm 1 . 1 . 45 . 1 1 4 ARG C C 0.869 0.581 2.509 . . . 1.0 . . . . . . . . . . . . A . 4 ARG C . . . . . . . . . rr_1lcm 1 . 1 . 46 . 1 1 4 ARG CA C 1.736 1.264 1.449 . . . 1.0 . . . . . . . . . . . . A . 4 ARG CA . . . . . . . . . rr_1lcm 1 . 1 . 47 . 1 1 4 ARG CB C 0.917 1.451 0.160 . . . 1.0 . . . . . . . . . . . . A . 4 ARG CB . . . . . . . . . rr_1lcm 1 . 1 . 48 . 1 1 4 ARG CD C 1.611 -0.401 -1.377 . . . 1.0 . . . . . . . . . . . . A . 4 ARG CD . . . . . . . . . rr_1lcm 1 . 1 . 49 . 1 1 4 ARG CG C 0.526 0.081 -0.402 . . . 1.0 . . . . . . . . . . . . A . 4 ARG CG . . . . . . . . . rr_1lcm 1 . 1 . 50 . 1 1 4 ARG CZ C 1.751 -0.860 -3.756 . . . 1.0 . . . . . . . . . . . . A . 4 ARG CZ . . . . . . . . . rr_1lcm 1 . 1 . 51 . 1 1 4 ARG H H 2.852 -0.367 0.590 . . . 1.0 . . . . . . . . . . . . A . 4 ARG H . . . . . . . . . rr_1lcm 1 . 1 . 52 . 1 1 4 ARG HA H 2.058 2.227 1.820 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HA . . . . . . . . . rr_1lcm 1 . 1 . 53 . 1 1 4 ARG HB2 H 0.022 2.017 0.377 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HB2 . . . . . . . . . rr_1lcm 1 . 1 . 54 . 1 1 4 ARG HB3 H 1.508 1.981 -0.573 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HB3 . . . . . . . . . rr_1lcm 1 . 1 . 55 . 1 1 4 ARG HD2 H 2.359 0.371 -1.500 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HD2 . . . . . . . . . rr_1lcm 1 . 1 . 56 . 1 1 4 ARG HD3 H 2.082 -1.293 -0.984 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HD3 . . . . . . . . . rr_1lcm 1 . 1 . 57 . 1 1 4 ARG HE H 0.022 -0.788 -2.779 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HE . . . . . . . . . rr_1lcm 1 . 1 . 58 . 1 1 4 ARG HG2 H 0.423 -0.625 0.411 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HG2 . . . . . . . . . rr_1lcm 1 . 1 . 59 . 1 1 4 ARG HG3 H -0.418 0.163 -0.925 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HG3 . . . . . . . . . rr_1lcm 1 . 1 . 60 . 1 1 4 ARG HH11 H 3.469 -0.556 -2.771 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HH11 . . . . . . . . . rr_1lcm 1 . 1 . 61 . 1 1 4 ARG HH12 H 3.623 -0.874 -4.466 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HH12 . . . . . . . . . rr_1lcm 1 . 1 . 62 . 1 1 4 ARG HH21 H 0.214 -1.207 -4.992 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HH21 . . . . . . . . . rr_1lcm 1 . 1 . 63 . 1 1 4 ARG HH22 H 1.784 -1.242 -5.721 . . . 1.0 . . . . . . . . . . . . A . 4 ARG HH22 . . . . . . . . . rr_1lcm 1 . 1 . 64 . 1 1 4 ARG N N 2.932 0.422 1.164 . . . 1.0 . . . . . . . . . . . . A . 4 ARG N . . . . . . . . . rr_1lcm 1 . 1 . 65 . 1 1 4 ARG NE N 0.995 -0.705 -2.700 . . . 1.0 . . . . . . . . . . . . A . 4 ARG NE . . . . . . . . . rr_1lcm 1 . 1 . 66 . 1 1 4 ARG NH1 N 3.049 -0.755 -3.656 . . . 1.0 . . . . . . . . . . . . A . 4 ARG NH1 . . . . . . . . . rr_1lcm 1 . 1 . 67 . 1 1 4 ARG NH2 N 1.207 -1.123 -4.913 . . . 1.0 . . . . . . . . . . . . A . 4 ARG NH2 . . . . . . . . . rr_1lcm 1 . 1 . 68 . 1 1 4 ARG O O -0.250 0.985 2.757 . . . 1.0 . . . . . . . . . . . . A . 4 ARG O . . . . . . . . . rr_1lcm 1 . 1 . 69 . 1 1 5 ADD C' C -3.392 -7.684 1.274 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C' . . . . . . . . . rr_1lcm 1 . 1 . 70 . 1 1 5 ADD C1 C 1.160 -0.220 5.940 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C1 . . . . . . . . . rr_1lcm 1 . 1 . 71 . 1 1 5 ADD C1' C -4.634 -8.454 0.897 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C1' . . . . . . . . . rr_1lcm 1 . 1 . 72 . 1 1 5 ADD C2 C 1.110 -1.550 5.200 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C2 . . . . . . . . . rr_1lcm 1 . 1 . 73 . 1 1 5 ADD C2' C -4.724 -9.062 -0.362 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C2' . . . . . . . . . rr_1lcm 1 . 1 . 74 . 1 1 5 ADD C3 C 0.431 -1.361 3.863 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C3 . . . . . . . . . rr_1lcm 1 . 1 . 75 . 1 1 5 ADD C3' C -5.875 -9.781 -0.712 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C3' . . . . . . . . . rr_1lcm 1 . 1 . 76 . 1 1 5 ADD C4 C 0.173 -2.710 3.233 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C4 . . . . . . . . . rr_1lcm 1 . 1 . 77 . 1 1 5 ADD C4' C -6.936 -9.891 0.196 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C4' . . . . . . . . . rr_1lcm 1 . 1 . 78 . 1 1 5 ADD C5 C -1.015 -3.038 2.717 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C5 . . . . . . . . . rr_1lcm 1 . 1 . 79 . 1 1 5 ADD C5' C -6.846 -9.283 1.456 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C5' . . . . . . . . . rr_1lcm 1 . 1 . 80 . 1 1 5 ADD C6 C -1.186 -4.275 2.162 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C6 . . . . . . . . . rr_1lcm 1 . 1 . 81 . 1 1 5 ADD C6' C -5.695 -8.565 1.806 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C6' . . . . . . . . . rr_1lcm 1 . 1 . 82 . 1 1 5 ADD C7 C -1.898 -4.401 1.030 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C7 . . . . . . . . . rr_1lcm 1 . 1 . 83 . 1 1 5 ADD C8 C -2.096 -5.750 0.407 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C8 . . . . . . . . . rr_1lcm 1 . 1 . 84 . 1 1 5 ADD C9 C -3.492 -6.252 0.754 . . . 1.0 . . . . . . . . . . . . A . 5 ADD C9 . . . . . . . . . rr_1lcm 1 . 1 . 85 . 1 1 5 ADD CM2 C 0.338 -2.575 6.005 . . . 1.0 . . . . . . . . . . . . A . 5 ADD CM2 . . . . . . . . . rr_1lcm 1 . 1 . 86 . 1 1 5 ADD CM6 C -0.262 -5.370 2.572 . . . 1.0 . . . . . . . . . . . . A . 5 ADD CM6 . . . . . . . . . rr_1lcm 1 . 1 . 87 . 1 1 5 ADD CM8 C -1.969 -5.612 -1.111 . . . 1.0 . . . . . . . . . . . . A . 5 ADD CM8 . . . . . . . . . rr_1lcm 1 . 1 . 88 . 1 1 5 ADD CM9 C -4.708 -4.926 -0.869 . . . 1.0 . . . . . . . . . . . . A . 5 ADD CM9 . . . . . . . . . rr_1lcm 1 . 1 . 89 . 1 1 5 ADD H'1 H -2.527 -8.160 0.836 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H'1 . . . . . . . . . rr_1lcm 1 . 1 . 90 . 1 1 5 ADD H'2 H -3.288 -7.668 2.348 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H'2 . . . . . . . . . rr_1lcm 1 . 1 . 91 . 1 1 5 ADD H2 H 2.109 -1.896 5.039 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H2 . . . . . . . . . rr_1lcm 1 . 1 . 92 . 1 1 5 ADD H2' H -3.907 -8.977 -1.063 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H2' . . . . . . . . . rr_1lcm 1 . 1 . 93 . 1 1 5 ADD H3 H -0.503 -0.865 4.009 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H3 . . . . . . . . . rr_1lcm 1 . 1 . 94 . 1 1 5 ADD H3' H -5.944 -10.250 -1.682 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H3' . . . . . . . . . rr_1lcm 1 . 1 . 95 . 1 1 5 ADD H4' H -7.823 -10.445 -0.073 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H4' . . . . . . . . . rr_1lcm 1 . 1 . 96 . 1 1 5 ADD H41 H 1.030 -3.371 3.044 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H41 . . . . . . . . . rr_1lcm 1 . 1 . 97 . 1 1 5 ADD H5' H -7.663 -9.369 2.156 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H5' . . . . . . . . . rr_1lcm 1 . 1 . 98 . 1 1 5 ADD H51 H -1.755 -2.248 2.545 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H51 . . . . . . . . . rr_1lcm 1 . 1 . 99 . 1 1 5 ADD H6' H -5.625 -8.096 2.777 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H6' . . . . . . . . . rr_1lcm 1 . 1 . 100 . 1 1 5 ADD H71 H -2.488 -3.559 0.670 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H71 . . . . . . . . . rr_1lcm 1 . 1 . 101 . 1 1 5 ADD H8 H -1.353 -6.450 0.787 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H8 . . . . . . . . . rr_1lcm 1 . 1 . 102 . 1 1 5 ADD H9 H -3.908 -5.622 1.520 . . . 1.0 . . . . . . . . . . . . A . 5 ADD H9 . . . . . . . . . rr_1lcm 1 . 1 . 103 . 1 1 5 ADD HM21 H -0.566 -2.832 5.474 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM21 . . . . . . . . . rr_1lcm 1 . 1 . 104 . 1 1 5 ADD HM22 H 0.947 -3.456 6.131 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM22 . . . . . . . . . rr_1lcm 1 . 1 . 105 . 1 1 5 ADD HM23 H 0.091 -2.159 6.967 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM23 . . . . . . . . . rr_1lcm 1 . 1 . 106 . 1 1 5 ADD HM61 H 0.565 -5.412 1.881 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM61 . . . . . . . . . rr_1lcm 1 . 1 . 107 . 1 1 5 ADD HM62 H -0.793 -6.306 2.565 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM62 . . . . . . . . . rr_1lcm 1 . 1 . 108 . 1 1 5 ADD HM63 H 0.107 -5.166 3.566 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM63 . . . . . . . . . rr_1lcm 1 . 1 . 109 . 1 1 5 ADD HM81 H -2.688 -6.257 -1.595 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM81 . . . . . . . . . rr_1lcm 1 . 1 . 110 . 1 1 5 ADD HM82 H -0.973 -5.885 -1.418 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM82 . . . . . . . . . rr_1lcm 1 . 1 . 111 . 1 1 5 ADD HM83 H -2.164 -4.585 -1.393 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM83 . . . . . . . . . rr_1lcm 1 . 1 . 112 . 1 1 5 ADD HM91 H -4.152 -4.683 -1.762 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM91 . . . . . . . . . rr_1lcm 1 . 1 . 113 . 1 1 5 ADD HM92 H -5.765 -4.925 -1.093 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM92 . . . . . . . . . rr_1lcm 1 . 1 . 114 . 1 1 5 ADD HM93 H -4.502 -4.189 -0.107 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HM93 . . . . . . . . . rr_1lcm 1 . 1 . 115 . 1 1 5 ADD HN31 H 2.134 -0.927 2.690 . . . 1.0 . . . . . . . . . . . . A . 5 ADD HN31 . . . . . . . . . rr_1lcm 1 . 1 . 116 . 1 1 5 ADD N3 N 1.298 -0.548 2.997 . . . 1.0 . . . . . . . . . . . . A . 5 ADD N3 . . . . . . . . . rr_1lcm 1 . 1 . 117 . 1 1 5 ADD O1 O 0.142 0.370 6.244 . . . 1.0 . . . . . . . . . . . . A . 5 ADD O1 . . . . . . . . . rr_1lcm 1 . 1 . 118 . 1 1 5 ADD O9 O -4.322 -6.215 -0.404 . . . 1.0 . . . . . . . . . . . . A . 5 ADD O9 . . . . . . . . . rr_1lcm 1 . 1 . 119 . 1 1 6 . C C 2.420 1.488 8.134 . . . 1.0 . . . . . . . . . . . . A . 6 ILG C . . . . . . . . . rr_1lcm 1 . 1 . 120 . 1 1 6 . CA C 2.485 1.685 6.619 . . . 1.0 . . . . . . . . . . . . A . 6 ILG CA . . . . . . . . . rr_1lcm 1 . 1 . 121 . 1 1 6 . CB C 3.848 2.240 6.229 . . . 1.0 . . . . . . . . . . . . A . 6 ILG CB . . . . . . . . . rr_1lcm 1 . 1 . 122 . 1 1 6 . CD C 5.374 4.192 6.552 . . . 1.0 . . . . . . . . . . . . A . 6 ILG CD . . . . . . . . . rr_1lcm 1 . 1 . 123 . 1 1 6 . CG C 3.917 3.727 6.582 . . . 1.0 . . . . . . . . . . . . A . 6 ILG CG . . . . . . . . . rr_1lcm 1 . 1 . 124 . 1 1 6 . H H 3.074 -0.029 5.477 . . . 1.0 . . . . . . . . . . . . A . 6 ILG H . . . . . . . . . rr_1lcm 1 . 1 . 125 . 1 1 6 . HA H 1.713 2.370 6.304 . . . 1.0 . . . . . . . . . . . . A . 6 ILG HA . . . . . . . . . rr_1lcm 1 . 1 . 126 . 1 1 6 . HB2 H 4.616 1.696 6.756 . . . 1.0 . . . . . . . . . . . . A . 6 ILG HB2 . . . . . . . . . rr_1lcm 1 . 1 . 127 . 1 1 6 . HB3 H 3.990 2.115 5.166 . . . 1.0 . . . . . . . . . . . . A . 6 ILG HB3 . . . . . . . . . rr_1lcm 1 . 1 . 128 . 1 1 6 . HG2 H 3.345 4.291 5.861 . . . 1.0 . . . . . . . . . . . . A . 6 ILG HG2 . . . . . . . . . rr_1lcm 1 . 1 . 129 . 1 1 6 . HG3 H 3.508 3.890 7.569 . . . 1.0 . . . . . . . . . . . . A . 6 ILG HG3 . . . . . . . . . rr_1lcm 1 . 1 . 130 . 1 1 6 . N N 2.311 0.381 5.938 . . . 1.0 . . . . . . . . . . . . A . 6 ILG N . . . . . . . . . rr_1lcm 1 . 1 . 131 . 1 1 6 . O O 2.959 0.500 8.606 . . . 1.0 . . . . . . . . . . . . A . 6 ILG O . . . . . . . . . rr_1lcm 1 . 1 . 132 . 1 1 6 . OE1 O 6.290 3.403 6.671 . . . 1.0 . . . . . . . . . . . . A . 6 ILG OE1 . . . . . . . . . rr_1lcm 1 . 1 . 133 . 1 1 7 DAM C C 7.858 4.979 5.257 . . . 1.0 . . . . . . . . . . . . A . 7 DAM C . . . . . . . . . rr_1lcm 1 . 1 . 134 . 1 1 7 DAM CA C 6.920 5.943 5.919 . . . 1.0 . . . . . . . . . . . . A . 7 DAM CA . . . . . . . . . rr_1lcm 1 . 1 . 135 . 1 1 7 DAM CB C 7.276 7.236 6.069 . . . 1.0 . . . . . . . . . . . . A . 7 DAM CB . . . . . . . . . rr_1lcm 1 . 1 . 136 . 1 1 7 DAM CM C 4.497 6.449 6.643 . . . 1.0 . . . . . . . . . . . . A . 7 DAM CM . . . . . . . . . rr_1lcm 1 . 1 . 137 . 1 1 7 DAM HB1 H 8.176 7.495 6.646 . . . 1.0 . . . . . . . . . . . . A . 7 DAM HB1 . . . . . . . . . rr_1lcm 1 . 1 . 138 . 1 1 7 DAM HB2 H 6.666 8.031 5.615 . . . 1.0 . . . . . . . . . . . . A . 7 DAM HB2 . . . . . . . . . rr_1lcm 1 . 1 . 139 . 1 1 7 DAM HM1 H 3.640 6.174 6.046 . . . 1.0 . . . . . . . . . . . . A . 7 DAM HM1 . . . . . . . . . rr_1lcm 1 . 1 . 140 . 1 1 7 DAM HM2 H 4.830 7.437 6.364 . . . 1.0 . . . . . . . . . . . . A . 7 DAM HM2 . . . . . . . . . rr_1lcm 1 . 1 . 141 . 1 1 7 DAM HM3 H 4.225 6.439 7.687 . . . 1.0 . . . . . . . . . . . . A . 7 DAM HM3 . . . . . . . . . rr_1lcm 1 . 1 . 142 . 1 1 7 DAM N N 5.596 5.471 6.409 . . . 1.0 . . . . . . . . . . . . A . 7 DAM N . . . . . . . . . rr_1lcm 1 . 1 . 143 . 1 1 7 DAM O O 8.721 4.434 5.916 . . . 1.0 . . . . . . . . . . . . A . 7 DAM O . . . . . . . . . rr_1lcm 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_1lcm _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 1lcm.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1lcm 1 1 1lcm.mr . . XPLOR/CNS 2 'dihedral angle' 'Not applicable' 'Not applicable' 9 rr_1lcm 1 1 1lcm.mr . . n/a 3 comment 'Not applicable' 'Not applicable' 0 rr_1lcm 1 1 1lcm.mr . . XPLOR/CNS 4 distance NOE simple 96 rr_1lcm 1 1 1lcm.mr . . 'MR format' 5 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1lcm 1 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Entry_ID rr_1lcm _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 4 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_1lcm 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 1 1 DAL HA H . . . 1 1 2 2 LEU H H . . . . . 4.06 2.56 5.58 . . . . . A . 1 DAL HA . . A . 2 LEU H . MCLR . 1 . HA . . . MCLR . 2 . HN . . rr_1lcm 1 2 1 . . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU HA H . . . . . 3.23 3.02 3.51 . . . . . A . 2 LEU H . . A . 2 LEU HA . MCLR . 2 . HN . . . MCLR . 2 . HA . . rr_1lcm 1 3 1 OR . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU HB2 H . . . . . 3.16 2.87 3.47 . . . . . A . 2 LEU H . . A . 2 LEU HB2 . MCLR . 2 . HN . . . MCLR . 2 . HB# . . rr_1lcm 1 3 2 OR . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU HB3 H . . . . . 3.16 2.87 3.47 . . . . . A . 2 LEU H . . A . 2 LEU HB3 . MCLR . 2 . HN . . . MCLR . 2 . HB# . . rr_1lcm 1 4 1 OR . 1 1 2 2 LEU HA H . . . 1 1 2 2 LEU HB2 H . . . . . 2.71 2.60 2.86 . . . . . A . 2 LEU HA . . A . 2 LEU HB2 . MCLR . 2 . HA . . . MCLR . 2 . HB# . . rr_1lcm 1 4 2 OR . 1 1 2 2 LEU HA H . . . 1 1 2 2 LEU HB3 H . . . . . 2.71 2.60 2.86 . . . . . A . 2 LEU HA . . A . 2 LEU HB3 . MCLR . 2 . HA . . . MCLR . 2 . HB# . . rr_1lcm 1 5 1 . . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU HG H . . . . . 2.41 2.34 2.47 . . . . . A . 2 LEU H . . A . 2 LEU HG . MCLR . 2 . HN . . . MCLR . 2 . HG . . rr_1lcm 1 6 1 . . 1 1 2 2 LEU HA H . . . 1 1 2 2 LEU HG H . . . . . 2.78 2.66 2.89 . . . . . A . 2 LEU HA . . A . 2 LEU HG . MCLR . 2 . HA . . . MCLR . 2 . HG . . rr_1lcm 1 7 1 . . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU MD1 H . . . . . 5.00 3.96 7.48 . . . . . A . 2 LEU H . . A . 2 LEU MD1 . MCLR . 2 . HN . . . MCLR . 2 . HD1# . . rr_1lcm 1 8 1 OR . 1 1 2 2 LEU MD1 H . . . 1 1 2 2 LEU HB2 H . . . . . 3.36 2.90 3.74 . . . . . A . 2 LEU MD1 . . A . 2 LEU HB2 . MCLR . 2 . HD1# . . . MCLR . 2 . HB# . . rr_1lcm 1 8 2 OR . 1 1 2 2 LEU HB3 H . . . 1 1 2 2 LEU MD1 H . . . . . 3.36 2.90 3.74 . . . . . A . 2 LEU HB3 . . A . 2 LEU MD1 . MCLR . 2 . HB# . . . MCLR . 2 . HD1# . . rr_1lcm 1 9 1 . . 1 1 2 2 LEU HG H . . . 1 1 2 2 LEU MD1 H . . . . . 3.40 2.77 3.72 . . . . . A . 2 LEU HG . . A . 2 LEU MD1 . MCLR . 2 . HG . . . MCLR . 2 . HD1# . . rr_1lcm 1 10 1 . . 1 1 2 2 LEU H H . . . 1 1 2 2 LEU MD2 H . . . . . 5.14 4.38 6.92 . . . . . A . 2 LEU H . . A . 2 LEU MD2 . MCLR . 2 . HN . . . MCLR . 2 . HD2# . . rr_1lcm 1 11 1 . . 1 1 2 2 LEU HA H . . . 1 1 2 2 LEU MD2 H . . . . . 2.73 2.45 3.06 . . . . . A . 2 LEU HA . . A . 2 LEU MD2 . MCLR . 2 . HA . . . MCLR . 2 . HD2# . . rr_1lcm 1 12 1 OR . 1 1 2 2 LEU MD2 H . . . 1 1 2 2 LEU HB2 H . . . . . 3.26 3.13 3.41 . . . . . A . 2 LEU MD2 . . A . 2 LEU HB2 . MCLR . 2 . HD2# . . . MCLR . 2 . HB# . . rr_1lcm 1 12 2 OR . 1 1 2 2 LEU HB3 H . . . 1 1 2 2 LEU MD2 H . . . . . 3.26 3.13 3.41 . . . . . A . 2 LEU HB3 . . A . 2 LEU MD2 . MCLR . 2 . HB# . . . MCLR . 2 . HD2# . . rr_1lcm 1 13 1 . . 1 1 4 4 ARG H H . . . 1 1 4 4 ARG HA H . . . . . 3.17 2.63 3.46 . . . . . A . 4 ARG H . . A . 4 ARG HA . MCLR . 4 . HN . . . MCLR . 4 . HA . . rr_1lcm 1 14 1 OR . 1 1 4 4 ARG H H . . . 1 1 4 4 ARG HB2 H . . . . . 3.07 2.75 3.42 . . . . . A . 4 ARG H . . A . 4 ARG HB2 . MCLR . 4 . HN . . . MCLR . 4 . HB# . . rr_1lcm 1 14 2 OR . 1 1 4 4 ARG H H . . . 1 1 4 4 ARG HB3 H . . . . . 3.07 2.75 3.42 . . . . . A . 4 ARG H . . A . 4 ARG HB3 . MCLR . 4 . HN . . . MCLR . 4 . HB# . . rr_1lcm 1 15 1 OR . 1 1 4 4 ARG HA H . . . 1 1 4 4 ARG HB2 H . . . . . 2.57 2.45 2.70 . . . . . A . 4 ARG HA . . A . 4 ARG HB2 . MCLR . 4 . HA . . . MCLR . 4 . HB# . . rr_1lcm 1 15 2 OR . 1 1 4 4 ARG HA H . . . 1 1 4 4 ARG HB3 H . . . . . 2.57 2.45 2.70 . . . . . A . 4 ARG HA . . A . 4 ARG HB3 . MCLR . 4 . HA . . . MCLR . 4 . HB# . . rr_1lcm 1 16 1 OR . 1 1 4 4 ARG HD2 H . . . 1 1 4 4 ARG HG2 H . . . . . 2.68 2.58 2.77 . . . . . A . 4 ARG HD2 . . A . 4 ARG HG2 . MCLR . 4 . HD# . . . MCLR . 4 . HG# . . rr_1lcm 1 16 2 OR . 1 1 4 4 ARG HD3 H . . . 1 1 4 4 ARG HG2 H . . . . . 2.68 2.58 2.77 . . . . . A . 4 ARG HD3 . . A . 4 ARG HG2 . MCLR . 4 . HD# . . . MCLR . 4 . HG# . . rr_1lcm 1 16 3 OR . 1 1 4 4 ARG HG3 H . . . 1 1 4 4 ARG HD2 H . . . . . 2.68 2.58 2.77 . . . . . A . 4 ARG HG3 . . A . 4 ARG HD2 . MCLR . 4 . HG# . . . MCLR . 4 . HD# . . rr_1lcm 1 16 4 OR . 1 1 4 4 ARG HD3 H . . . 1 1 4 4 ARG HG3 H . . . . . 2.68 2.58 2.77 . . . . . A . 4 ARG HD3 . . A . 4 ARG HG3 . MCLR . 4 . HD# . . . MCLR . 4 . HG# . . rr_1lcm 1 17 1 . . 1 1 7 7 DAM HB1 H . . . 1 1 7 7 DAM HB2 H . . . . . 1.92 1.86 1.98 . . . . . A . 7 DAM HB1 . . A . 7 DAM HB2 . MCLR . 7 . HB1 . . . MCLR . 7 . HB2 . . rr_1lcm 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 4 1 1 "Not handling restraint 1, item 1, resonance(s) 'MCLR.1.HN' (nmrStar names) not linked" rr_1lcm 1 2 4 2 1 "Not handling restraint 2, item 1, resonance(s) 'MCLR.1.HN' (nmrStar names),'MCLR.1.HB#' (nmrStar names) not linked" rr_1lcm 1 3 4 3 1 "Not handling restraint 3, item 1, resonance(s) 'MCLR.1.HB#' (nmrStar names) not linked" rr_1lcm 1 4 4 4 1 "Not handling restraint 4, item 1, resonance(s) 'MCLR.1.HN' (nmrStar names) not linked" rr_1lcm 1 5 4 6 1 "Not handling restraint 6, item 1, resonance(s) 'MCLR.1.HB#' (nmrStar names) not linked" rr_1lcm 1 6 4 18 1 "Not handling restraint 18, item 1, resonance(s) 'MCLR.1.HN' (nmrStar names),'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 7 4 19 1 "Not handling restraint 19, item 1, resonance(s) 'MCLR.1.HB#' (nmrStar names),'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 8 4 20 1 "Not handling restraint 20, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 9 4 21 1 "Not handling restraint 21, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 10 4 21 1 "Not handling restraint 21, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 11 4 22 1 "Not handling restraint 22, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 12 4 23 1 "Not handling restraint 23, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names),'MCLR.3.HB2' (nmrStar names) not linked" rr_1lcm 1 13 4 24 1 "Not handling restraint 24, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names),'MCLR.3.HA' (nmrStar names) not linked" rr_1lcm 1 14 4 25 1 "Not handling restraint 25, item 1, resonance(s) 'MCLR.3.HB2' (nmrStar names),'MCLR.3.HA' (nmrStar names) not linked" rr_1lcm 1 15 4 26 1 "Not handling restraint 26, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names),'MCLR.3.HB1#' (nmrStar names) not linked" rr_1lcm 1 16 4 27 1 "Not handling restraint 27, item 1, resonance(s) 'MCLR.3.HA' (nmrStar names),'MCLR.3.HB1#' (nmrStar names) not linked" rr_1lcm 1 17 4 28 1 "Not handling restraint 28, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names) not linked" rr_1lcm 1 18 4 29 1 "Not handling restraint 29, item 1, resonance(s) 'MCLR.3.HA' (nmrStar names) not linked" rr_1lcm 1 19 4 30 1 "Not handling restraint 30, item 1, resonance(s) 'MCLR.3.HB1#' (nmrStar names) not linked" rr_1lcm 1 20 4 35 1 "Not handling restraint 35, item 1, resonance(s) 'MCLR.3.HA' (nmrStar names),'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 21 4 36 1 "Not handling restraint 36, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 22 4 37 1 "Not handling restraint 37, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 23 4 38 1 "Not handling restraint 38, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 24 4 38 1 "Not handling restraint 38, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 25 4 39 1 "Not handling restraint 39, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 26 4 39 1 "Not handling restraint 39, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names) not linked" rr_1lcm 1 27 4 40 1 "Not handling restraint 40, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HB1' (nmrStar names) not linked" rr_1lcm 1 28 4 41 1 "Not handling restraint 41, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HG' (nmrStar names) not linked" rr_1lcm 1 29 4 42 1 "Not handling restraint 42, item 1, resonance(s) 'MCLR.5.HB1' (nmrStar names),'MCLR.5.HG' (nmrStar names) not linked" rr_1lcm 1 30 4 43 1 "Not handling restraint 43, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HD' (nmrStar names) not linked" rr_1lcm 1 31 4 44 1 "Not handling restraint 44, item 1, resonance(s) 'MCLR.5.HB1' (nmrStar names),'MCLR.5.HD' (nmrStar names) not linked" rr_1lcm 1 32 4 45 1 "Not handling restraint 45, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HZ1#' (nmrStar names) not linked" rr_1lcm 1 33 4 46 1 "Not handling restraint 46, item 1, resonance(s) 'MCLR.5.HB1' (nmrStar names),'MCLR.5.HZ1#' (nmrStar names) not linked" rr_1lcm 1 34 4 47 1 "Not handling restraint 47, item 1, resonance(s) 'MCLR.5.HG' (nmrStar names),'MCLR.5.HZ1#' (nmrStar names) not linked" rr_1lcm 1 35 4 48 1 "Not handling restraint 48, item 1, resonance(s) 'MCLR.5.HD' (nmrStar names),'MCLR.5.HZ1#' (nmrStar names) not linked" rr_1lcm 1 36 4 49 1 "Not handling restraint 49, item 1, resonance(s) 'MCLR.5.HZ1#' (nmrStar names),'MCLR.5.HZ2' (nmrStar names) not linked" rr_1lcm 1 37 4 50 1 "Not handling restraint 50, item 1, resonance(s) 'MCLR.5.HZ1#' (nmrStar names),'MCLR.5.HH' (nmrStar names) not linked" rr_1lcm 1 38 4 51 1 "Not handling restraint 51, item 1, resonance(s) 'MCLR.5.HZ2' (nmrStar names),'MCLR.5.HH' (nmrStar names) not linked" rr_1lcm 1 39 4 52 1 "Not handling restraint 52, item 1, resonance(s) 'MCLR.5.HZ2' (nmrStar names),'MCLR.5.HT1#' (nmrStar names) not linked" rr_1lcm 1 40 4 53 1 "Not handling restraint 53, item 1, resonance(s) 'MCLR.5.HH' (nmrStar names),'MCLR.5.HT1#' (nmrStar names) not linked" rr_1lcm 1 41 4 54 1 "Not handling restraint 54, item 1, resonance(s) 'MCLR.5.HZ1#' (nmrStar names),'MCLR.5.HT2' (nmrStar names) not linked" rr_1lcm 1 42 4 55 1 "Not handling restraint 55, item 1, resonance(s) 'MCLR.5.HZ2' (nmrStar names),'MCLR.5.HT2' (nmrStar names) not linked" rr_1lcm 1 43 4 56 1 "Not handling restraint 56, item 1, resonance(s) 'MCLR.5.HH' (nmrStar names),'MCLR.5.HT2' (nmrStar names) not linked" rr_1lcm 1 44 4 57 1 "Not handling restraint 57, item 1, resonance(s) 'MCLR.5.HT1#' (nmrStar names),'MCLR.5.HT2' (nmrStar names) not linked" rr_1lcm 1 45 4 58 1 "Not handling restraint 58, item 1, resonance(s) 'MCLR.5.HH' (nmrStar names),'MCLR.5.HF1#' (nmrStar names) not linked" rr_1lcm 1 46 4 59 1 "Not handling restraint 59, item 1, resonance(s) 'MCLR.5.HT1#' (nmrStar names),'MCLR.5.HF1#' (nmrStar names) not linked" rr_1lcm 1 47 4 60 1 "Not handling restraint 60, item 1, resonance(s) 'MCLR.5.HT2' (nmrStar names),'MCLR.5.HF1#' (nmrStar names) not linked" rr_1lcm 1 48 4 61 1 "Not handling restraint 61, item 1, resonance(s) 'MCLR.5.HZ1#' (nmrStar names),'MCLR.5.HU#' (nmrStar names) not linked" rr_1lcm 1 49 4 62 1 "Not handling restraint 62, item 1, resonance(s) 'MCLR.5.HZ2' (nmrStar names),'MCLR.5.HU#' (nmrStar names) not linked" rr_1lcm 1 50 4 63 1 "Not handling restraint 63, item 1, resonance(s) 'MCLR.5.HT1#' (nmrStar names),'MCLR.5.HU#' (nmrStar names) not linked" rr_1lcm 1 51 4 64 1 "Not handling restraint 64, item 1, resonance(s) 'MCLR.5.HT2' (nmrStar names),'MCLR.5.HU#' (nmrStar names) not linked" rr_1lcm 1 52 4 65 1 "Not handling restraint 65, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HA' (nmrStar names) not linked" rr_1lcm 1 53 4 66 1 "Not handling restraint 66, item 1, resonance(s) 'MCLR.5.HB1' (nmrStar names),'MCLR.5.HA' (nmrStar names) not linked" rr_1lcm 1 54 4 67 1 "Not handling restraint 67, item 1, resonance(s) 'MCLR.5.HG' (nmrStar names),'MCLR.5.HA' (nmrStar names) not linked" rr_1lcm 1 55 4 68 1 "Not handling restraint 68, item 1, resonance(s) 'MCLR.5.HD' (nmrStar names),'MCLR.5.HA' (nmrStar names) not linked" rr_1lcm 1 56 4 69 1 "Not handling restraint 69, item 1, resonance(s) 'MCLR.5.HZ1#' (nmrStar names),'MCLR.5.HA' (nmrStar names) not linked" rr_1lcm 1 57 4 70 1 "Not handling restraint 70, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.5.HB2#' (nmrStar names) not linked" rr_1lcm 1 58 4 71 1 "Not handling restraint 71, item 1, resonance(s) 'MCLR.5.HB1' (nmrStar names),'MCLR.5.HB2#' (nmrStar names) not linked" rr_1lcm 1 59 4 72 1 "Not handling restraint 72, item 1, resonance(s) 'MCLR.5.HG' (nmrStar names),'MCLR.5.HB2#' (nmrStar names) not linked" rr_1lcm 1 60 4 73 1 "Not handling restraint 73, item 1, resonance(s) 'MCLR.5.HD' (nmrStar names),'MCLR.5.HB2#' (nmrStar names) not linked" rr_1lcm 1 61 4 74 1 "Not handling restraint 74, item 1, resonance(s) 'MCLR.5.HA' (nmrStar names),'MCLR.5.HB2#' (nmrStar names) not linked" rr_1lcm 1 62 4 75 1 "Not handling restraint 75, item 1, resonance(s) 'MCLR.5.HN' (nmrStar names),'MCLR.6.HN' (nmrStar names) not linked" rr_1lcm 1 63 4 76 1 "Not handling restraint 76, item 1, resonance(s) 'MCLR.5.HA' (nmrStar names),'MCLR.6.HN' (nmrStar names) not linked" rr_1lcm 1 64 4 77 1 "Not handling restraint 77, item 1, resonance(s) 'MCLR.5.HB2#' (nmrStar names),'MCLR.6.HN' (nmrStar names) not linked" rr_1lcm 1 65 4 78 1 "Not handling restraint 78, item 1, resonance(s) 'MCLR.6.HN' (nmrStar names),'MCLR.6.HG' (nmrStar names) not linked" rr_1lcm 1 66 4 79 1 "Not handling restraint 79, item 1, resonance(s) 'MCLR.6.HN' (nmrStar names),'MCLR.6.HB1' (nmrStar names) not linked" rr_1lcm 1 67 4 80 1 "Not handling restraint 80, item 1, resonance(s) 'MCLR.6.HG' (nmrStar names),'MCLR.6.HB1' (nmrStar names) not linked" rr_1lcm 1 68 4 81 1 "Not handling restraint 81, item 1, resonance(s) 'MCLR.6.HB2' (nmrStar names) not linked" rr_1lcm 1 69 4 82 1 "Not handling restraint 82, item 1, resonance(s) 'MCLR.3.HN' (nmrStar names),'MCLR.6.HB2' (nmrStar names) not linked" rr_1lcm 1 70 4 83 1 "Not handling restraint 83, item 1, resonance(s) 'MCLR.6.HN' (nmrStar names),'MCLR.6.HB2' (nmrStar names) not linked" rr_1lcm 1 71 4 84 1 "Not handling restraint 84, item 1, resonance(s) 'MCLR.6.HG' (nmrStar names),'MCLR.6.HB2' (nmrStar names) not linked" rr_1lcm 1 72 4 85 1 "Not handling restraint 85, item 1, resonance(s) 'MCLR.6.HG' (nmrStar names),'MCLR.6.HA1' (nmrStar names) not linked" rr_1lcm 1 73 4 86 1 "Not handling restraint 86, item 1, resonance(s) 'MCLR.6.HB2' (nmrStar names),'MCLR.6.HA1' (nmrStar names) not linked" rr_1lcm 1 74 4 87 1 "Not handling restraint 87, item 1, resonance(s) 'MCLR.6.HG' (nmrStar names),'MCLR.6.HA2' (nmrStar names) not linked" rr_1lcm 1 75 4 88 1 "Not handling restraint 88, item 1, resonance(s) 'MCLR.6.HB1' (nmrStar names),'MCLR.6.HA2' (nmrStar names) not linked" rr_1lcm 1 76 4 89 1 "Not handling restraint 89, item 1, resonance(s) 'MCLR.6.HA1' (nmrStar names),'MCLR.6.HA2' (nmrStar names) not linked" rr_1lcm 1 77 4 90 1 "Not handling restraint 90, item 1, resonance(s) 'MCLR.1.HN' (nmrStar names),'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 78 4 91 1 "Not handling restraint 91, item 1, resonance(s) 'MCLR.6.HG' (nmrStar names),'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 79 4 92 1 "Not handling restraint 92, item 1, resonance(s) 'MCLR.6.HA1' (nmrStar names),'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 80 4 93 1 "Not handling restraint 93, item 1, resonance(s) 'MCLR.6.HA2' (nmrStar names),'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 81 4 94 1 "Not handling restraint 94, item 1, resonance(s) 'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 82 4 95 1 "Not handling restraint 95, item 1, resonance(s) 'MCLR.7.HCN#' (nmrStar names) not linked" rr_1lcm 1 stop_ save_ save_CNS/XPLOR_dihedral_2 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_2 _Torsion_angle_constraint_list.Entry_ID rr_1lcm _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_1lcm 1 stop_ loop_ _Torsion_angle_constraint.ID _Torsion_angle_constraint.Torsion_angle_name _Torsion_angle_constraint.Assembly_atom_ID_1 _Torsion_angle_constraint.Entity_assembly_ID_1 _Torsion_angle_constraint.Entity_ID_1 _Torsion_angle_constraint.Comp_index_ID_1 _Torsion_angle_constraint.Seq_ID_1 _Torsion_angle_constraint.Comp_ID_1 _Torsion_angle_constraint.Atom_ID_1 _Torsion_angle_constraint.Atom_type_1 _Torsion_angle_constraint.Resonance_ID_1 _Torsion_angle_constraint.Assembly_atom_ID_2 _Torsion_angle_constraint.Entity_assembly_ID_2 _Torsion_angle_constraint.Entity_ID_2 _Torsion_angle_constraint.Comp_index_ID_2 _Torsion_angle_constraint.Seq_ID_2 _Torsion_angle_constraint.Comp_ID_2 _Torsion_angle_constraint.Atom_ID_2 _Torsion_angle_constraint.Atom_type_2 _Torsion_angle_constraint.Resonance_ID_2 _Torsion_angle_constraint.Assembly_atom_ID_3 _Torsion_angle_constraint.Entity_assembly_ID_3 _Torsion_angle_constraint.Entity_ID_3 _Torsion_angle_constraint.Comp_index_ID_3 _Torsion_angle_constraint.Seq_ID_3 _Torsion_angle_constraint.Comp_ID_3 _Torsion_angle_constraint.Atom_ID_3 _Torsion_angle_constraint.Atom_type_3 _Torsion_angle_constraint.Resonance_ID_3 _Torsion_angle_constraint.Assembly_atom_ID_4 _Torsion_angle_constraint.Entity_assembly_ID_4 _Torsion_angle_constraint.Entity_ID_4 _Torsion_angle_constraint.Comp_index_ID_4 _Torsion_angle_constraint.Seq_ID_4 _Torsion_angle_constraint.Comp_ID_4 _Torsion_angle_constraint.Atom_ID_4 _Torsion_angle_constraint.Atom_type_4 _Torsion_angle_constraint.Resonance_ID_4 _Torsion_angle_constraint.Angle_lower_bound_val _Torsion_angle_constraint.Angle_upper_bound_val _Torsion_angle_constraint.Source_experiment_ID _Torsion_angle_constraint.PDB_record_ID_1 _Torsion_angle_constraint.PDB_model_num_1 _Torsion_angle_constraint.PDB_strand_ID_1 _Torsion_angle_constraint.PDB_ins_code_1 _Torsion_angle_constraint.PDB_residue_no_1 _Torsion_angle_constraint.PDB_residue_name_1 _Torsion_angle_constraint.PDB_atom_name_1 _Torsion_angle_constraint.PDB_record_ID_2 _Torsion_angle_constraint.PDB_model_num_2 _Torsion_angle_constraint.PDB_strand_ID_2 _Torsion_angle_constraint.PDB_ins_code_2 _Torsion_angle_constraint.PDB_residue_no_2 _Torsion_angle_constraint.PDB_residue_name_2 _Torsion_angle_constraint.PDB_atom_name_2 _Torsion_angle_constraint.PDB_record_ID_3 _Torsion_angle_constraint.PDB_model_num_3 _Torsion_angle_constraint.PDB_strand_ID_3 _Torsion_angle_constraint.PDB_ins_code_3 _Torsion_angle_constraint.PDB_residue_no_3 _Torsion_angle_constraint.PDB_residue_name_3 _Torsion_angle_constraint.PDB_atom_name_3 _Torsion_angle_constraint.PDB_record_ID_4 _Torsion_angle_constraint.PDB_model_num_4 _Torsion_angle_constraint.PDB_strand_ID_4 _Torsion_angle_constraint.PDB_ins_code_4 _Torsion_angle_constraint.PDB_residue_no_4 _Torsion_angle_constraint.PDB_residue_name_4 _Torsion_angle_constraint.PDB_atom_name_4 _Torsion_angle_constraint.Auth_entity_assembly_ID_1 _Torsion_angle_constraint.Auth_asym_ID_1 _Torsion_angle_constraint.Auth_chain_ID_1 _Torsion_angle_constraint.Auth_seq_ID_1 _Torsion_angle_constraint.Auth_comp_ID_1 _Torsion_angle_constraint.Auth_atom_ID_1 _Torsion_angle_constraint.Auth_alt_ID_1 _Torsion_angle_constraint.Auth_atom_name_1 _Torsion_angle_constraint.Auth_entity_assembly_ID_2 _Torsion_angle_constraint.Auth_asym_ID_2 _Torsion_angle_constraint.Auth_chain_ID_2 _Torsion_angle_constraint.Auth_seq_ID_2 _Torsion_angle_constraint.Auth_comp_ID_2 _Torsion_angle_constraint.Auth_atom_ID_2 _Torsion_angle_constraint.Auth_alt_ID_2 _Torsion_angle_constraint.Auth_atom_name_2 _Torsion_angle_constraint.Auth_entity_assembly_ID_3 _Torsion_angle_constraint.Auth_asym_ID_3 _Torsion_angle_constraint.Auth_chain_ID_3 _Torsion_angle_constraint.Auth_seq_ID_3 _Torsion_angle_constraint.Auth_comp_ID_3 _Torsion_angle_constraint.Auth_atom_ID_3 _Torsion_angle_constraint.Auth_alt_ID_3 _Torsion_angle_constraint.Auth_atom_name_3 _Torsion_angle_constraint.Auth_entity_assembly_ID_4 _Torsion_angle_constraint.Auth_asym_ID_4 _Torsion_angle_constraint.Auth_chain_ID_4 _Torsion_angle_constraint.Auth_seq_ID_4 _Torsion_angle_constraint.Auth_comp_ID_4 _Torsion_angle_constraint.Auth_atom_ID_4 _Torsion_angle_constraint.Auth_alt_ID_4 _Torsion_angle_constraint.Auth_atom_name_4 _Torsion_angle_constraint.Entry_ID _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 1 . . 1 1 3 3 ACB C C . . 1 1 4 4 ARG N N . . 1 1 4 4 ARG CA C . . 1 1 4 4 ARG C C . -130.0 -90.0 . . . A . 3 ACB C . . A . 4 ARG N . . A . 4 ARG CA . . A . 4 ARG C . MCLR . 3 . C . . . MCLR . 4 . N . . . MCLR . 4 . CA . . . MCLR . 4 . C . . rr_1lcm 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) 'MCLR.3.N' (nmrStar names),'MCLR.3.CB2' (nmrStar names),'MCLR.3.CA' (nmrStar names) not linked" rr_1lcm 1 2 2 2 1 "Not handling restraint 2, resonance(s) 'MCLR.3.HB2' (nmrStar names),'MCLR.3.CB2' (nmrStar names),'MCLR.3.CA' (nmrStar names),'MCLR.3.HA' (nmrStar names) not linked" rr_1lcm 1 3 2 4 1 "Not handling restraint 4, resonance(s) 'MCLR.5.N' (nmrStar names),'MCLR.5.CB1' (nmrStar names),'MCLR.5.CA' (nmrStar names) not linked" rr_1lcm 1 4 2 5 1 "Not handling restraint 5, resonance(s) 'MCLR.5.C' (nmrStar names),'MCLR.6.N' (nmrStar names),'MCLR.6.CG' (nmrStar names),'MCLR.6.CB' (nmrStar names) not linked" rr_1lcm 1 5 2 6 1 "Not handling restraint 6, resonance(s) 'MCLR.6.HB1' (nmrStar names),'MCLR.6.CB' (nmrStar names),'MCLR.6.CA' (nmrStar names),'MCLR.6.HA1' (nmrStar names) not linked" rr_1lcm 1 6 2 7 1 "Not handling restraint 7, resonance(s) 'MCLR.6.HB2' (nmrStar names),'MCLR.6.CB' (nmrStar names),'MCLR.6.CA' (nmrStar names),'MCLR.6.HA2' (nmrStar names) not linked" rr_1lcm 1 7 2 8 1 "Not handling restraint 8, resonance(s) 'MCLR.6.HB2' (nmrStar names),'MCLR.6.CB' (nmrStar names),'MCLR.6.CA' (nmrStar names),'MCLR.6.HA1' (nmrStar names) not linked" rr_1lcm 1 8 2 9 1 "Not handling restraint 9, resonance(s) 'MCLR.6.HB1' (nmrStar names),'MCLR.6.CB' (nmrStar names),'MCLR.6.CA' (nmrStar names),'MCLR.6.HA2' (nmrStar names) not linked" rr_1lcm 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_1lcm _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 CYANOBACTERIAL TOXIN 30-DEC-95 1LCM *TITLE MICROCYSTIN-LR, NMR, MINIMIZED AVERAGE STRUCTURE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLO(-D-ALA-LEU-D-MEASP-ARG-ADDA-D-GLU-MDHA-); *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: MICROCYSTIN-LR *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: MICROCYSTIS AERUGINOSA; *SOURCE 3 STRAIN: FROM A NATURAL BLOOM IN LAKE AKERSVATN, NORWAY *KEYWDS CYANOBACTERIAL TOXIN *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR G.TROGEN,J.ZDUNEK *REVDAT 1 07-DEC-96 1LCM 0 remark dihedral angles restraints for microcystin-LR remark constraints dihedral nassign=200 ; save_ save_MR_file_comment_3 _Org_constr_file_comment.Sf_framecode MR_file_comment_3 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID rr_1lcm _Org_constr_file_comment.ID 2 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 3 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment ; scale=1.0 end end flags include cdih end remark noe for microcystin-LR, NOESY spectrum with 160 ms mixingtime ; save_