data_Remediated_restraints_file_for_PDB_entry_1soc # This BMRB archive file contains, for PDB entry 1soc: # # - 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_1soc _Entry.Title 'wwPDB remediated NMR restraints for PDB entry 1soc' _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 1soc' _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 1soc 'Master copy' rr_1soc stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID rr_1soc _Assembly.ID 1 _Assembly.Name 1soc _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 1020.2493 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 SANDOSTATIN 1 $SANDOSTATIN A . no . . . . . . rr_1soc 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SANDOSTATIN _Entity.Sf_category entity _Entity.Sf_framecode SANDOSTATIN _Entity.Entry_ID rr_1soc _Entity.ID 1 _Entity.Name SANDOSTATIN _Entity.Type polymer _Entity.Polymer_type polypeptide(L) _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code XCFWKTCX _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Number_of_monomers 8 _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Parent_entity_ID 1 _Entity.Formula_weight 1020.2493 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 . . . rr_1soc 1 2 . CYS . rr_1soc 1 3 . PHE . rr_1soc 1 4 . DTR . rr_1soc 1 5 . LYS . rr_1soc 1 6 . THR . rr_1soc 1 7 . CYS . rr_1soc 1 8 . THO . rr_1soc 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 . . 1 1 rr_1soc 1 . CYS 2 2 rr_1soc 1 . PHE 3 3 rr_1soc 1 . DTR 4 4 rr_1soc 1 . LYS 5 5 rr_1soc 1 . THR 6 6 rr_1soc 1 . CYS 7 7 rr_1soc 1 . THO 8 8 rr_1soc 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID rr_1soc _Chem_comp.ID 1 _Chem_comp.Name Dpn _Chem_comp.Type 'L-peptide NH3 amino terminus' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H10 N O' _Chem_comp.Formula_weight 148.1841 save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID rr_1soc _Chem_comp.ID DTR _Chem_comp.Name D-tryptophan _Chem_comp.Type 'L-peptide linking' _Chem_comp.PDB_code DTR _Chem_comp.Std_deriv_one_letter_code W _Chem_comp.Std_deriv_three_letter_code Trp _Chem_comp.Std_deriv_PDB_code TRP _Chem_comp.Std_deriv_chem_comp_name TRYPTOPHAN _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H10 N2 O' _Chem_comp.Formula_weight 186.2128 loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID D-tryptophan name rr_1soc DTR stop_ save_ save_chem_comp_THO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THO _Chem_comp.Entry_ID rr_1soc _Chem_comp.ID THO _Chem_comp.Name 'REDUCED THREONINE' _Chem_comp.Type non-polymer _Chem_comp.PDB_code THO _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H11 N O2' _Chem_comp.Formula_weight 105.1364 loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID (2R,3R)-2-aminobutane-1,3-diol name rr_1soc THO stop_ 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_1soc _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_1soc _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_1soc 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_1soc 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 . C C 1.080 -0.619 -5.721 . . . 1.0 . . . . . . . . . . . . A . 1 DPN C . . . . . . . . . rr_1soc 1 . 1 . 2 . 1 1 1 . CA C 1.883 0.135 -6.829 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CA . . . . . . . . . rr_1soc 1 . 1 . 3 . 1 1 1 . CB C 2.918 1.181 -6.318 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CB . . . . . . . . . rr_1soc 1 . 1 . 4 . 1 1 1 . CD1 C 2.539 2.186 -4.004 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD1 . . . . . . . . . rr_1soc 1 . 1 . 5 . 1 1 1 . CD2 C 1.613 3.339 -5.914 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CD2 . . . . . . . . . rr_1soc 1 . 1 . 6 . 1 1 1 . CE1 C 2.003 3.155 -3.160 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE1 . . . . . . . . . rr_1soc 1 . 1 . 7 . 1 1 1 . CE2 C 1.073 4.304 -5.066 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CE2 . . . . . . . . . rr_1soc 1 . 1 . 8 . 1 1 1 . CG C 2.348 2.270 -5.388 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CG . . . . . . . . . rr_1soc 1 . 1 . 9 . 1 1 1 . CZ C 1.268 4.211 -3.690 . . . 1.0 . . . . . . . . . . . . A . 1 DPN CZ . . . . . . . . . rr_1soc 1 . 1 . 10 . 1 1 1 . H H 2.995 -0.244 -8.544 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H . . . . . . . . . rr_1soc 1 . 1 . 11 . 1 1 1 . H2 H 3.335 -1.275 -7.324 . . . 1.0 . . . . . . . . . . . . A . 1 DPN H2 . . . . . . . . . rr_1soc 1 . 1 . 12 . 1 1 1 . HA H 1.126 0.691 -7.416 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HA . . . . . . . . . rr_1soc 1 . 1 . 13 . 1 1 1 . HB2 H 3.396 1.679 -7.184 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB2 . . . . . . . . . rr_1soc 1 . 1 . 14 . 1 1 1 . HB3 H 3.757 0.660 -5.817 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HB3 . . . . . . . . . rr_1soc 1 . 1 . 15 . 1 1 1 . HD1 H 3.090 1.361 -3.577 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD1 . . . . . . . . . rr_1soc 1 . 1 . 16 . 1 1 1 . HD2 H 1.448 3.418 -6.979 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HD2 . . . . . . . . . rr_1soc 1 . 1 . 17 . 1 1 1 . HE1 H 2.146 3.081 -2.091 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE1 . . . . . . . . . rr_1soc 1 . 1 . 18 . 1 1 1 . HE2 H 0.499 5.123 -5.476 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HE2 . . . . . . . . . rr_1soc 1 . 1 . 19 . 1 1 1 . HZ H 0.846 4.958 -3.034 . . . 1.0 . . . . . . . . . . . . A . 1 DPN HZ . . . . . . . . . rr_1soc 1 . 1 . 20 . 1 1 1 . N N 2.563 -0.779 -7.783 . . . 1.0 . . . . . . . . . . . . A . 1 DPN N . . . . . . . . . rr_1soc 1 . 1 . 21 . 1 1 1 . O O -0.141 -0.446 -5.648 . . . 1.0 . . . . . . . . . . . . A . 1 DPN O . . . . . . . . . rr_1soc 1 . 1 . 22 . 1 1 2 CYS C C 2.140 -1.909 -2.419 . . . 1.0 . . . . . . . . . . . . A . 2 CYS C . . . . . . . . . rr_1soc 1 . 1 . 23 . 1 1 2 CYS CA C 1.114 -1.916 -3.594 . . . 1.0 . . . . . . . . . . . . A . 2 CYS CA . . . . . . . . . rr_1soc 1 . 1 . 24 . 1 1 2 CYS CB C 0.486 -3.297 -3.867 . . . 1.0 . . . . . . . . . . . . A . 2 CYS CB . . . . . . . . . rr_1soc 1 . 1 . 25 . 1 1 2 CYS H H 2.737 -1.524 -5.044 . . . 1.0 . . . . . . . . . . . . A . 2 CYS H . . . . . . . . . rr_1soc 1 . 1 . 26 . 1 1 2 CYS HA H 0.277 -1.260 -3.310 . . . 1.0 . . . . . . . . . . . . A . 2 CYS HA . . . . . . . . . rr_1soc 1 . 1 . 27 . 1 1 2 CYS HB2 H -0.120 -3.284 -4.793 . . . 1.0 . . . . . . . . . . . . A . 2 CYS HB2 . . . . . . . . . rr_1soc 1 . 1 . 28 . 1 1 2 CYS HB3 H 1.261 -4.074 -4.010 . . . 1.0 . . . . . . . . . . . . A . 2 CYS HB3 . . . . . . . . . rr_1soc 1 . 1 . 29 . 1 1 2 CYS N N 1.744 -1.388 -4.832 . . . 1.0 . . . . . . . . . . . . A . 2 CYS N . . . . . . . . . rr_1soc 1 . 1 . 30 . 1 1 2 CYS O O 3.011 -2.781 -2.336 . . . 1.0 . . . . . . . . . . . . A . 2 CYS O . . . . . . . . . rr_1soc 1 . 1 . 31 . 1 1 2 CYS SG S -0.602 -3.763 -2.502 . . . 1.0 . . . . . . . . . . . . A . 2 CYS SG . . . . . . . . . rr_1soc 1 . 1 . 32 . 1 1 3 PHE C C 2.165 -0.606 0.948 . . . 1.0 . . . . . . . . . . . . A . 3 PHE C . . . . . . . . . rr_1soc 1 . 1 . 33 . 1 1 3 PHE CA C 2.985 -0.756 -0.373 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CA . . . . . . . . . rr_1soc 1 . 1 . 34 . 1 1 3 PHE CB C 3.926 0.442 -0.696 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CB . . . . . . . . . rr_1soc 1 . 1 . 35 . 1 1 3 PHE CD1 C 6.228 -0.109 0.247 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD1 . . . . . . . . . rr_1soc 1 . 1 . 36 . 1 1 3 PHE CD2 C 4.951 1.650 1.301 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CD2 . . . . . . . . . rr_1soc 1 . 1 . 37 . 1 1 3 PHE CE1 C 7.257 0.089 1.165 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE1 . . . . . . . . . rr_1soc 1 . 1 . 38 . 1 1 3 PHE CE2 C 5.980 1.846 2.219 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CE2 . . . . . . . . . rr_1soc 1 . 1 . 39 . 1 1 3 PHE CG C 5.066 0.668 0.310 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CG . . . . . . . . . rr_1soc 1 . 1 . 40 . 1 1 3 PHE CZ C 7.132 1.066 2.150 . . . 1.0 . . . . . . . . . . . . A . 3 PHE CZ . . . . . . . . . rr_1soc 1 . 1 . 41 . 1 1 3 PHE H H 1.305 -0.215 -1.687 . . . 1.0 . . . . . . . . . . . . A . 3 PHE H . . . . . . . . . rr_1soc 1 . 1 . 42 . 1 1 3 PHE HA H 3.632 -1.652 -0.270 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HA . . . . . . . . . rr_1soc 1 . 1 . 43 . 1 1 3 PHE HB2 H 4.375 0.298 -1.698 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB2 . . . . . . . . . rr_1soc 1 . 1 . 44 . 1 1 3 PHE HB3 H 3.326 1.367 -0.804 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HB3 . . . . . . . . . rr_1soc 1 . 1 . 45 . 1 1 3 PHE HD1 H 6.335 -0.871 -0.512 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD1 . . . . . . . . . rr_1soc 1 . 1 . 46 . 1 1 3 PHE HD2 H 4.059 2.258 1.367 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HD2 . . . . . . . . . rr_1soc 1 . 1 . 47 . 1 1 3 PHE HE1 H 8.151 -0.514 1.114 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE1 . . . . . . . . . rr_1soc 1 . 1 . 48 . 1 1 3 PHE HE2 H 5.884 2.604 2.983 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HE2 . . . . . . . . . rr_1soc 1 . 1 . 49 . 1 1 3 PHE HZ H 7.930 1.220 2.862 . . . 1.0 . . . . . . . . . . . . A . 3 PHE HZ . . . . . . . . . rr_1soc 1 . 1 . 50 . 1 1 3 PHE N N 2.051 -0.910 -1.522 . . . 1.0 . . . . . . . . . . . . A . 3 PHE N . . . . . . . . . rr_1soc 1 . 1 . 51 . 1 1 3 PHE O O 1.777 0.505 1.334 . . . 1.0 . . . . . . . . . . . . A . 3 PHE O . . . . . . . . . rr_1soc 1 . 1 . 52 . 1 1 4 DTR C C -0.309 -1.277 2.825 . . . 1.0 . . . . . . . . . . . . A . 4 DTR C . . . . . . . . . rr_1soc 1 . 1 . 53 . 1 1 4 DTR CA C 1.185 -1.733 2.948 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CA . . . . . . . . . rr_1soc 1 . 1 . 54 . 1 1 4 DTR CB C 1.331 -3.140 3.592 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CB . . . . . . . . . rr_1soc 1 . 1 . 55 . 1 1 4 DTR CD1 C 1.796 -2.932 6.166 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CD1 . . . . . . . . . rr_1soc 1 . 1 . 56 . 1 1 4 DTR CD2 C -0.314 -3.414 5.640 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CD2 . . . . . . . . . rr_1soc 1 . 1 . 57 . 1 1 4 DTR CE2 C -0.193 -3.273 7.045 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CE2 . . . . . . . . . rr_1soc 1 . 1 . 58 . 1 1 4 DTR CE3 C -1.579 -3.681 5.052 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CE3 . . . . . . . . . rr_1soc 1 . 1 . 59 . 1 1 4 DTR CG C 0.935 -3.193 5.078 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CG . . . . . . . . . rr_1soc 1 . 1 . 60 . 1 1 4 DTR CH2 C -2.570 -3.660 7.277 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CH2 . . . . . . . . . rr_1soc 1 . 1 . 61 . 1 1 4 DTR CZ2 C -1.334 -3.397 7.872 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CZ2 . . . . . . . . . rr_1soc 1 . 1 . 62 . 1 1 4 DTR CZ3 C -2.690 -3.800 5.889 . . . 1.0 . . . . . . . . . . . . A . 4 DTR CZ3 . . . . . . . . . rr_1soc 1 . 1 . 63 . 1 1 4 DTR HA H 1.730 -1.022 3.604 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HA . . . . . . . . . rr_1soc 1 . 1 . 64 . 1 1 4 DTR HB2 H 2.377 -3.493 3.507 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HB2 . . . . . . . . . rr_1soc 1 . 1 . 65 . 1 1 4 DTR HB3 H 0.739 -3.883 3.022 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HB3 . . . . . . . . . rr_1soc 1 . 1 . 66 . 1 1 4 DTR HD1 H 2.847 -2.695 6.066 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HD1 . . . . . . . . . rr_1soc 1 . 1 . 67 . 1 1 4 DTR HE1 H 1.485 -2.815 8.340 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HE1 . . . . . . . . . rr_1soc 1 . 1 . 68 . 1 1 4 DTR HE3 H -1.688 -3.775 3.981 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HE3 . . . . . . . . . rr_1soc 1 . 1 . 69 . 1 1 4 DTR HH2 H -3.449 -3.751 7.899 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HH2 . . . . . . . . . rr_1soc 1 . 1 . 70 . 1 1 4 DTR HZ2 H -1.252 -3.280 8.943 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HZ2 . . . . . . . . . rr_1soc 1 . 1 . 71 . 1 1 4 DTR HZ3 H -3.661 -3.996 5.457 . . . 1.0 . . . . . . . . . . . . A . 4 DTR HZ3 . . . . . . . . . rr_1soc 1 . 1 . 72 . 1 1 4 DTR N N 1.900 -1.733 1.640 . . . 1.0 . . . . . . . . . . . . A . 4 DTR N . . . . . . . . . rr_1soc 1 . 1 . 73 . 1 1 4 DTR NE1 N 1.113 -2.978 7.398 . . . 1.0 . . . . . . . . . . . . A . 4 DTR NE1 . . . . . . . . . rr_1soc 1 . 1 . 74 . 1 1 4 DTR O O -1.073 -1.791 2.004 . . . 1.0 . . . . . . . . . . . . A . 4 DTR O . . . . . . . . . rr_1soc 1 . 1 . 75 . 1 1 5 LYS C C -2.101 1.399 2.258 . . . 1.0 . . . . . . . . . . . . A . 5 LYS C . . . . . . . . . rr_1soc 1 . 1 . 76 . 1 1 5 LYS CA C -2.009 0.421 3.485 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CA . . . . . . . . . rr_1soc 1 . 1 . 77 . 1 1 5 LYS CB C -2.364 1.132 4.820 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CB . . . . . . . . . rr_1soc 1 . 1 . 78 . 1 1 5 LYS CD C -3.014 0.945 7.303 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CD . . . . . . . . . rr_1soc 1 . 1 . 79 . 1 1 5 LYS CE C -3.249 -0.012 8.482 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CE . . . . . . . . . rr_1soc 1 . 1 . 80 . 1 1 5 LYS CG C -2.641 0.187 6.017 . . . 1.0 . . . . . . . . . . . . A . 5 LYS CG . . . . . . . . . rr_1soc 1 . 1 . 81 . 1 1 5 LYS H H -0.016 -0.009 4.354 . . . 1.0 . . . . . . . . . . . . A . 5 LYS H . . . . . . . . . rr_1soc 1 . 1 . 82 . 1 1 5 LYS HA H -2.796 -0.340 3.306 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HA . . . . . . . . . rr_1soc 1 . 1 . 83 . 1 1 5 LYS HB2 H -1.568 1.855 5.085 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HB2 . . . . . . . . . rr_1soc 1 . 1 . 84 . 1 1 5 LYS HB3 H -3.268 1.753 4.663 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HB3 . . . . . . . . . rr_1soc 1 . 1 . 85 . 1 1 5 LYS HD2 H -2.210 1.664 7.555 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HD2 . . . . . . . . . rr_1soc 1 . 1 . 86 . 1 1 5 LYS HD3 H -3.920 1.556 7.121 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HD3 . . . . . . . . . rr_1soc 1 . 1 . 87 . 1 1 5 LYS HE2 H -4.048 -0.742 8.243 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HE2 . . . . . . . . . rr_1soc 1 . 1 . 88 . 1 1 5 LYS HE3 H -2.341 -0.614 8.684 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HE3 . . . . . . . . . rr_1soc 1 . 1 . 89 . 1 1 5 LYS HG2 H -3.451 -0.521 5.753 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HG2 . . . . . . . . . rr_1soc 1 . 1 . 90 . 1 1 5 LYS HG3 H -1.754 -0.449 6.210 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HG3 . . . . . . . . . rr_1soc 1 . 1 . 91 . 1 1 5 LYS HZ1 H -4.463 1.304 9.526 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HZ1 . . . . . . . . . rr_1soc 1 . 1 . 92 . 1 1 5 LYS HZ2 H -2.886 1.428 9.929 . . . 1.0 . . . . . . . . . . . . A . 5 LYS HZ2 . . . . . . . . . rr_1soc 1 . 1 . 93 . 1 1 5 LYS N N -0.698 -0.283 3.640 . . . 1.0 . . . . . . . . . . . . A . 5 LYS N . . . . . . . . . rr_1soc 1 . 1 . 94 . 1 1 5 LYS NZ N -3.617 0.746 9.692 . . . 1.0 . . . . . . . . . . . . A . 5 LYS NZ . . . . . . . . . rr_1soc 1 . 1 . 95 . 1 1 5 LYS O O -3.197 1.596 1.725 . . . 1.0 . . . . . . . . . . . . A . 5 LYS O . . . . . . . . . rr_1soc 1 . 1 . 96 . 1 1 6 THR C C -0.862 1.660 -0.726 . . . 1.0 . . . . . . . . . . . . A . 6 THR C . . . . . . . . . rr_1soc 1 . 1 . 97 . 1 1 6 THR CA C -0.917 2.681 0.460 . . . 1.0 . . . . . . . . . . . . A . 6 THR CA . . . . . . . . . rr_1soc 1 . 1 . 98 . 1 1 6 THR CB C 0.277 3.691 0.423 . . . 1.0 . . . . . . . . . . . . A . 6 THR CB . . . . . . . . . rr_1soc 1 . 1 . 99 . 1 1 6 THR CG2 C 0.156 4.878 1.391 . . . 1.0 . . . . . . . . . . . . A . 6 THR CG2 . . . . . . . . . rr_1soc 1 . 1 . 100 . 1 1 6 THR H H -0.130 1.641 2.248 . . . 1.0 . . . . . . . . . . . . A . 6 THR H . . . . . . . . . rr_1soc 1 . 1 . 101 . 1 1 6 THR HA H -1.835 3.291 0.333 . . . 1.0 . . . . . . . . . . . . A . 6 THR HA . . . . . . . . . rr_1soc 1 . 1 . 102 . 1 1 6 THR HB H 0.321 4.121 -0.598 . . . 1.0 . . . . . . . . . . . . A . 6 THR HB . . . . . . . . . rr_1soc 1 . 1 . 103 . 1 1 6 THR HG1 H 1.391 2.102 0.737 . . . 1.0 . . . . . . . . . . . . A . 6 THR HG1 . . . . . . . . . rr_1soc 1 . 1 . 104 . 1 1 6 THR HG21 H -0.768 5.460 1.218 . . . 1.0 . . . . . . . . . . . . A . 6 THR HG21 . . . . . . . . . rr_1soc 1 . 1 . 105 . 1 1 6 THR HG22 H 0.148 4.546 2.445 . . . 1.0 . . . . . . . . . . . . A . 6 THR HG22 . . . . . . . . . rr_1soc 1 . 1 . 106 . 1 1 6 THR HG23 H 1.008 5.572 1.277 . . . 1.0 . . . . . . . . . . . . A . 6 THR HG23 . . . . . . . . . rr_1soc 1 . 1 . 107 . 1 1 6 THR N N -0.978 1.973 1.775 . . . 1.0 . . . . . . . . . . . . A . 6 THR N . . . . . . . . . rr_1soc 1 . 1 . 108 . 1 1 6 THR O O 0.214 1.303 -1.215 . . . 1.0 . . . . . . . . . . . . A . 6 THR O . . . . . . . . . rr_1soc 1 . 1 . 109 . 1 1 6 THR OG1 O 1.535 3.062 0.679 . . . 1.0 . . . . . . . . . . . . A . 6 THR OG1 . . . . . . . . . rr_1soc 1 . 1 . 110 . 1 1 7 CYS C C -3.299 0.289 -3.172 . . . 1.0 . . . . . . . . . . . . A . 7 CYS C . . . . . . . . . rr_1soc 1 . 1 . 111 . 1 1 7 CYS CA C -2.126 0.075 -2.170 . . . 1.0 . . . . . . . . . . . . A . 7 CYS CA . . . . . . . . . rr_1soc 1 . 1 . 112 . 1 1 7 CYS CB C -2.204 -1.272 -1.413 . . . 1.0 . . . . . . . . . . . . A . 7 CYS CB . . . . . . . . . rr_1soc 1 . 1 . 113 . 1 1 7 CYS H H -2.835 1.400 -0.558 . . . 1.0 . . . . . . . . . . . . A . 7 CYS H . . . . . . . . . rr_1soc 1 . 1 . 114 . 1 1 7 CYS HA H -1.199 0.082 -2.770 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HA . . . . . . . . . rr_1soc 1 . 1 . 115 . 1 1 7 CYS HB2 H -1.327 -1.408 -0.750 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HB2 . . . . . . . . . rr_1soc 1 . 1 . 116 . 1 1 7 CYS HB3 H -3.091 -1.303 -0.752 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HB3 . . . . . . . . . rr_1soc 1 . 1 . 117 . 1 1 7 CYS N N -2.035 1.161 -1.158 . . . 1.0 . . . . . . . . . . . . A . 7 CYS N . . . . . . . . . rr_1soc 1 . 1 . 118 . 1 1 7 CYS O O -4.416 0.685 -2.817 . . . 1.0 . . . . . . . . . . . . A . 7 CYS O . . . . . . . . . rr_1soc 1 . 1 . 119 . 1 1 7 CYS SG S -2.291 -2.676 -2.550 . . . 1.0 . . . . . . . . . . . . A . 7 CYS SG . . . . . . . . . rr_1soc 1 . 1 . 120 . 1 1 8 THO C C -3.393 -0.634 -6.751 . . . 1.0 . . . . . . . . . . . . A . 8 THO C . . . . . . . . . rr_1soc 1 . 1 . 121 . 1 1 8 THO CA C -3.991 0.178 -5.573 . . . 1.0 . . . . . . . . . . . . A . 8 THO CA . . . . . . . . . rr_1soc 1 . 1 . 122 . 1 1 8 THO CB C -4.312 1.669 -5.910 . . . 1.0 . . . . . . . . . . . . A . 8 THO CB . . . . . . . . . rr_1soc 1 . 1 . 123 . 1 1 8 THO CG2 C -5.281 1.888 -7.082 . . . 1.0 . . . . . . . . . . . . A . 8 THO CG2 . . . . . . . . . rr_1soc 1 . 1 . 124 . 1 1 8 THO H H -2.049 -0.263 -4.632 . . . 1.0 . . . . . . . . . . . . A . 8 THO H . . . . . . . . . rr_1soc 1 . 1 . 125 . 1 1 8 THO HA H -4.938 -0.318 -5.279 . . . 1.0 . . . . . . . . . . . . A . 8 THO HA . . . . . . . . . rr_1soc 1 . 1 . 126 . 1 1 8 THO HB H -3.362 2.196 -6.131 . . . 1.0 . . . . . . . . . . . . A . 8 THO HB . . . . . . . . . rr_1soc 1 . 1 . 127 . 1 1 8 THO HC1 H -4.105 -0.661 -7.597 . . . 1.0 . . . . . . . . . . . . A . 8 THO HC1 . . . . . . . . . rr_1soc 1 . 1 . 128 . 1 1 8 THO HC2 H -3.261 -1.694 -6.460 . . . 1.0 . . . . . . . . . . . . A . 8 THO HC2 . . . . . . . . . rr_1soc 1 . 1 . 129 . 1 1 8 THO HG1 H -4.719 1.724 -4.020 . . . 1.0 . . . . . . . . . . . . A . 8 THO HG1 . . . . . . . . . rr_1soc 1 . 1 . 130 . 1 1 8 THO HG21 H -5.506 2.962 -7.214 . . . 1.0 . . . . . . . . . . . . A . 8 THO HG21 . . . . . . . . . rr_1soc 1 . 1 . 131 . 1 1 8 THO HG22 H -4.861 1.528 -8.039 . . . 1.0 . . . . . . . . . . . . A . 8 THO HG22 . . . . . . . . . rr_1soc 1 . 1 . 132 . 1 1 8 THO HG23 H -6.244 1.371 -6.919 . . . 1.0 . . . . . . . . . . . . A . 8 THO HG23 . . . . . . . . . rr_1soc 1 . 1 . 133 . 1 1 8 THO HO H -1.498 -0.197 -6.466 . . . 1.0 . . . . . . . . . . . . A . 8 THO HO . . . . . . . . . rr_1soc 1 . 1 . 134 . 1 1 8 THO N N -3.012 0.049 -4.462 . . . 1.0 . . . . . . . . . . . . A . 8 THO N . . . . . . . . . rr_1soc 1 . 1 . 135 . 1 1 8 THO O O -2.133 -0.104 -7.209 . . . 1.0 . . . . . . . . . . . . A . 8 THO O . . . . . . . . . rr_1soc 1 . 1 . 136 . 1 1 8 THO OG1 O -4.929 2.291 -4.785 . . . 1.0 . . . . . . . . . . . . A . 8 THO OG1 . . . . . . . . . rr_1soc 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_1soc _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 1soc.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 rr_1soc 1 1 1soc.mr . . DISCOVER 2 stereochemistry chirality 'Not applicable' 0 rr_1soc 1 1 1soc.mr . . DISCOVER 3 distance NOE simple 14 rr_1soc 1 1 1soc.mr . . 'MR format' 4 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 rr_1soc 1 stop_ save_ save_Discover_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode Discover_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID rr_1soc _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_1soc 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 2 2 CYS HA H . . . 1 1 3 3 PHE H H . . . . . 2.241 1.741 2.741 . . . . . A . 2 CYS HA . . A . 3 PHE H . 1 . 2 CYS HA . . . 1 . 3 PHE HN . . rr_1soc 1 2 1 . . 1 1 3 3 PHE H H . . . 1 1 3 3 PHE HA H . . . . . 2.752 2.252 3.252 . . . . . A . 3 PHE H . . A . 3 PHE HA . 1 . 3 PHE HN . . . 1 . 3 PHE HA . . rr_1soc 1 3 1 . . 1 1 3 3 PHE HA H . . . 1 1 4 4 DTR H H . . . . . 1.935 1.435 2.435 . . . . . A . 3 PHE HA . . A . 4 DTR H . 1 . 3 PHE HA . . . 1 . 4 TRP HN . . rr_1soc 1 4 1 . . 1 1 4 4 DTR H H . . . 1 1 4 4 DTR HA H . . . . . 2.543 2.043 3.043 . . . . . A . 4 DTR H . . A . 4 DTR HA . 1 . 4 TRP HN . . . 1 . 4 TRP HA . . rr_1soc 1 5 1 . . 1 1 4 4 DTR HA H . . . 1 1 5 5 LYS H H . . . . . 2.018 1.518 2.518 . . . . . A . 4 DTR HA . . A . 5 LYS H . 1 . 4 TRP HA . . . 1 . 5 LYS HN . . rr_1soc 1 6 1 . . 1 1 5 5 LYS H H . . . 1 1 5 5 LYS HA H . . . . . 2.611 2.111 3.111 . . . . . A . 5 LYS H . . A . 5 LYS HA . 1 . 5 LYS HN . . . 1 . 5 LYS HA . . rr_1soc 1 7 1 . . 1 1 5 5 LYS H H . . . 1 1 6 6 THR H H . . . . . 2.577 2.077 3.077 . . . . . A . 5 LYS H . . A . 6 THR H . 1 . 5 LYS HN . . . 1 . 6 THR HN . . rr_1soc 1 8 1 . . 1 1 6 6 THR H H . . . 1 1 6 6 THR HA H . . . . . 2.609 2.109 3.109 . . . . . A . 6 THR H . . A . 6 THR HA . 1 . 6 THR HN . . . 1 . 6 THR HA . . rr_1soc 1 9 1 . . 1 1 6 6 THR HA H . . . 1 1 7 7 CYS H H . . . . . 2.111 1.611 2.611 . . . . . A . 6 THR HA . . A . 7 CYS H . 1 . 6 THR HA . . . 1 . 7 CYS HN . . rr_1soc 1 10 1 . . 1 1 6 6 THR H H . . . 1 1 7 7 CYS H H . . . . . 3.400 2.900 3.900 . . . . . A . 6 THR H . . A . 7 CYS H . 1 . 6 THR HN . . . 1 . 7 CYS HN . . rr_1soc 1 11 1 . . 1 1 7 7 CYS H H . . . 1 1 7 7 CYS HA H . . . . . 2.776 2.276 3.276 . . . . . A . 7 CYS H . . A . 7 CYS HA . 1 . 7 CYS HN . . . 1 . 7 CYS HA . . rr_1soc 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 NOE_distance 1 1 1 13 rr_1soc 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 12 1 "Not handling restraint 12, item 1, resonance(s) '1.8.HN' (nmrStar names) not linked" rr_1soc 1 2 3 13 1 "Not handling restraint 13, item 1, resonance(s) '1.8.HN' (nmrStar names) not linked" rr_1soc 1 3 3 14 1 "Not handling restraint 14, item 1, resonance(s) '1.8.HN' (nmrStar names) not linked" rr_1soc 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_1soc _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 OCTREOTIDE 26-NOV-96 1SOC *TITLE NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF *TITLE 2 SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SANDOSTATIN; *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: OCTREOTIDE; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: DONATED BY SANDOZ. IT INCLUDES THE ACTIVE *SOURCE 4 SEQUENCE OF SOMATOSTATIN PHE-TRP-LYS-THR *KEYWDS OCTREOTIDE, SANDOSTATIN *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR G.MELACINI,Q.ZHU,M.GOODMAN *REVDAT 1 21-APR-97 1SOC 0 !BIOSYM restraint 1 ! ; save_