NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type item_count
644095 6r2x 34381 cing 2-parsed STAR dihedral angle 14


data_6r2x_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_6r2x 
    _Study_list.ID           1 

    loop_
        _Study.ID 
        _Study.Name 
        _Study.Type 
        _Study.Details 
        _Study.Entry_ID 
        _Study.Study_list_ID 

        1   "Conversion project"    NMR   .   parsed_6r2x   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_6r2x 
    _Entry.Title                       "Original constraint list(s)" 
    _Entry.Version_type                 original 
    _Entry.Submission_date              . 
    _Entry.Accession_date               . 
    _Entry.Last_release_date            . 
    _Entry.Original_release_date        . 
    _Entry.Origination                  . 
    _Entry.NMR_STAR_version             3.1 
    _Entry.Original_NMR_STAR_version    . 
    _Entry.Experimental_method          NMR 
    _Entry.Experimental_method_subtype  . 

    loop_
        _Related_entries.Database_name 
        _Related_entries.Database_accession_code 
        _Related_entries.Relationship 
        _Related_entries.Entry_ID 

        PDB   6r2x   "Master copy"    parsed_6r2x   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_6r2x 
    _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   6r2x.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_6r2x   1   
        1   6r2x.mr   .   .    XPLOR/CNS     2   "dihedral angle"          "Not applicable"    "Not applicable"    14   parsed_6r2x   1   
        1   6r2x.mr   .   .   "MR format"    3   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_6r2x   1   
    stop_

save_


save_CNS/XPLOR_dihedral_2
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_6r2x 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            2 
    _Torsion_angle_constraint_list.Details            "Generated by Wattos" 

    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.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.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.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.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.Auth_asym_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_asym_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_asym_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_asym_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.Entry_ID 
        _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 

         1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -74.47   -53.79   .   .    7   .   C   .    8   .   N    .    8   .   CA   .    8   .   C   parsed_6r2x   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -80.94   -53.78   .   .    8   .   C   .    9   .   N    .    9   .   CA   .    9   .   C   parsed_6r2x   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -80.05   -64.13   .   .    9   .   C   .   10   .   N    .   10   .   CA   .   10   .   C   parsed_6r2x   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -75.36   -59.40   .   .   11   .   C   .   12   .   N    .   12   .   CA   .   12   .   C   parsed_6r2x   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -76.14   -61.92   .   .   12   .   C   .   13   .   N    .   13   .   CA   .   13   .   C   parsed_6r2x   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -77.03   -61.53   .   .   13   .   C   .   14   .   N    .   14   .   CA   .   14   .   C   parsed_6r2x   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -78.13   -60.13   .   .   14   .   C   .   15   .   N    .   15   .   CA   .   15   .   C   parsed_6r2x   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -40.93   -23.13   .   .    8   .   N   .    8   .   CA   .    8   .   C    .    9   .   N   parsed_6r2x   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -50.07   -22.61   .   .    9   .   N   .    9   .   CA   .    9   .   C    .   10   .   N   parsed_6r2x   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -44.80   -22.94   .   .   10   .   N   .   10   .   CA   .   10   .   C    .   11   .   N   parsed_6r2x   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -43.50   -29.92   .   .   12   .   N   .   12   .   CA   .   12   .   C    .   13   .   N   parsed_6r2x   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -48.10   -28.86   .   .   13   .   N   .   13   .   CA   .   13   .   C    .   14   .   N   parsed_6r2x   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -48.08   -27.26   .   .   14   .   N   .   14   .   CA   .   14   .   C    .   15   .   N   parsed_6r2x   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -41.01   -24.93   .   .   15   .   N   .   15   .   CA   .   15   .   C    .   16   .   N   parsed_6r2x   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   
;
using 1.5 times the talos error!
8 E 	TALOS PHI = -64.13 +/-  6.90
;
    2   1    3   47   parsed_6r2x   1   
         2   "9 R 	TALOS PHI = -67.36 +/-  9.05"      7   1    7   47   parsed_6r2x   1   
         3   "10 I 	TALOS PHI = -72.09 +/-  5.30"    11   1   11   47   parsed_6r2x   1   
         4   "12 S 	TALOS PHI = -67.38 +/-  5.32"    15   1   15   47   parsed_6r2x   1   
         5   "13 I 	TALOS PHI = -69.03 +/-  4.74"    19   1   19   47   parsed_6r2x   1   
         6   "14 L 	TALOS PHI = -69.28 +/-  5.17"    23   1   23   47   parsed_6r2x   1   
         7   "15 R 	TALOS PHI = -69.13 +/-  6.00"    27   1   27   47   parsed_6r2x   1   
         8   
;
using 1.5 times the talos error!
8 E 	TALOS PSI = -32.03 +/-  5.93
;
   32   1   33   47   parsed_6r2x   1   
         9   "9 R 	TALOS PSI = -36.34 +/-  9.15"     37   1   37   47   parsed_6r2x   1   
        10   "10 I 	TALOS PSI = -33.87 +/-  7.29"    41   1   41   47   parsed_6r2x   1   
        11   "12 S 	TALOS PSI = -36.71 +/-  4.53"    45   1   45   47   parsed_6r2x   1   
        12   "13 I 	TALOS PSI = -38.48 +/-  6.41"    49   1   49   47   parsed_6r2x   1   
        13   "14 L 	TALOS PSI = -37.67 +/-  6.94"    53   1   53   47   parsed_6r2x   1   
        14   "15 R 	TALOS PSI = -32.97 +/-  5.36"    57   1   57   47   parsed_6r2x   1   
    stop_


    loop_
        _TA_constraint_parse_err.ID 
        _TA_constraint_parse_err.Content 
        _TA_constraint_parse_err.Begin_line 
        _TA_constraint_parse_err.Begin_column 
        _TA_constraint_parse_err.End_line 
        _TA_constraint_parse_err.End_column 
        _TA_constraint_parse_err.Entry_ID 
        _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 

        1   "# Restraints file 1: talos_phi.tbl"     1   1    1   34   parsed_6r2x   1   
        2   "# Restraints file 2: talos_psi.tbl"    31   1   31   34   parsed_6r2x   1   
    stop_

save_





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