NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type item_count
32917 1hej 4900 cing recoord 2-parsed STAR dihedral angle 40


data_1hej_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1hej 
    _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_1hej   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1hej 
    _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   1hej   "Master copy"    parsed_1hej   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1hej 
    _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   1hej.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .    n/a            2    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .    XPLOR/CNS      3    distance                  NOE                 simple             813   parsed_1hej   1   
        1   1hej.mr   .   .    XPLOR/CNS      4    distance                  NOE                 ambi                70   parsed_1hej   1   
        1   1hej.mr   .   .    n/a            5    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .    XPLOR/CNS      6    distance                 "hydrogen bond"      simple              52   parsed_1hej   1   
        1   1hej.mr   .   .    n/a            7    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .    XPLOR/CNS      8   "dihedral angle"          "Not applicable"    "Not applicable"     54   parsed_1hej   1   
        1   1hej.mr   .   .    n/a            9    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .    XPLOR/CNS     10   "dihedral angle"          "Not applicable"    "Not applicable"     40   parsed_1hej   1   
        1   1hej.mr   .   .    n/a           11    comment                  "Not applicable"    "Not applicable"      0   parsed_1hej   1   
        1   1hej.mr   .   .   "MR format"    12   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_1hej   1   
    stop_

save_


save_CNS/XPLOR_dihedral_10
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_1hej 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            10 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   565   .   N   .   565   .   CA   .   565   .   CB   .   565   .   CG1   parsed_1hej   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   566   .   N   .   566   .   CA   .   566   .   CB   .   566   .   CG    parsed_1hej   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   568   .   N   .   568   .   CA   .   568   .   CB   .   568   .   CG    parsed_1hej   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   569   .   N   .   569   .   CA   .   569   .   CB   .   569   .   CG    parsed_1hej   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   570   .   N   .   570   .   CA   .   570   .   CB   .   570   .   CG    parsed_1hej   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   572   .   N   .   572   .   CA   .   572   .   CB   .   572   .   CG    parsed_1hej   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   573   .   N   .   573   .   CA   .   573   .   CB   .   573   .   CG    parsed_1hej   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   575   .   N   .   575   .   CA   .   575   .   CB   .   575   .   CG    parsed_1hej   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   576   .   N   .   576   .   CA   .   576   .   CB   .   576   .   CG1   parsed_1hej   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   577   .   N   .   577   .   CA   .   577   .   CB   .   577   .   OG1   parsed_1hej   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   578   .   N   .   578   .   CA   .   578   .   CB   .   578   .   CG    parsed_1hej   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   579   .   N   .   579   .   CA   .   579   .   CB   .   579   .   OG    parsed_1hej   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   580   .   N   .   580   .   CA   .   580   .   CB   .   580   .   CG1   parsed_1hej   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   586   .   N   .   586   .   CA   .   586   .   CB   .   586   .   CG    parsed_1hej   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   590   .   N   .   590   .   CA   .   590   .   CB   .   590   .   CG    parsed_1hej   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   592   .   N   .   592   .   CA   .   592   .   CB   .   592   .   CG    parsed_1hej   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   593   .   N   .   593   .   CA   .   593   .   CB   .   593   .   CG    parsed_1hej   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   596   .   N   .   596   .   CA   .   596   .   CB   .   596   .   CG    parsed_1hej   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   597   .   N   .   597   .   CA   .   597   .   CB   .   597   .   OG    parsed_1hej   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   598   .   N   .   598   .   CA   .   598   .   CB   .   598   .   CG1   parsed_1hej   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   599   .   N   .   599   .   CA   .   599   .   CB   .   599   .   CG    parsed_1hej   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    30.0    90.0   .   .   602   .   N   .   602   .   CA   .   602   .   CB   .   602   .   CG    parsed_1hej   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   607   .   N   .   607   .   CA   .   607   .   CB   .   607   .   OG1   parsed_1hej   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   609   .   N   .   609   .   CA   .   609   .   CB   .   609   .   OG    parsed_1hej   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   612   .   N   .   612   .   CA   .   612   .   CB   .   612   .   OG1   parsed_1hej   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   150.0   210.0   .   .   613   .   N   .   613   .   CA   .   613   .   CB   .   613   .   CG1   parsed_1hej   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   614   .   N   .   614   .   CA   .   614   .   CB   .   614   .   OG1   parsed_1hej   1   
        28   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   618   .   N   .   618   .   CA   .   618   .   CB   .   618   .   CG    parsed_1hej   1   
        29   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   622   .   N   .   622   .   CA   .   622   .   CB   .   622   .   CG    parsed_1hej   1   
        30   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   623   .   N   .   623   .   CA   .   623   .   CB   .   623   .   OG    parsed_1hej   1   
        31   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   624   .   N   .   624   .   CA   .   624   .   CB   .   624   .   CG    parsed_1hej   1   
        32   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    30.0   210.0   .   .   626   .   N   .   626   .   CA   .   626   .   CB   .   626   .   CG1   parsed_1hej   1   
        33   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   627   .   N   .   627   .   CA   .   627   .   CB   .   627   .   OG1   parsed_1hej   1   
        34   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   628   .   N   .   628   .   CA   .   628   .   CB   .   628   .   CG    parsed_1hej   1   
        35   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   629   .   N   .   629   .   CA   .   629   .   CB   .   629   .   CG    parsed_1hej   1   
        36   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   631   .   N   .   631   .   CA   .   631   .   CB   .   631   .   CG    parsed_1hej   1   
        37   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0    90.0   .   .   633   .   N   .   633   .   CA   .   633   .   CB   .   633   .   OG    parsed_1hej   1   
        38   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   640   .   N   .   640   .   CA   .   640   .   CB   .   640   .   OG1   parsed_1hej   1   
        39   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -90.0   -30.0   .   .   641   .   N   .   641   .   CA   .   641   .   CB   .   641   .   SG    parsed_1hej   1   
        40   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    30.0    90.0   .   .   643   .   N   .   643   .   CA   .   643   .   CB   .   643   .   OG1   parsed_1hej   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    VAL    2   80    2   84   parsed_1hej   1   
         2    VAL   18   80   18   84   parsed_1hej   1   
         3    THR   20   80   20   84   parsed_1hej   1   
         4   
;
VAL
assign (resid  583  and name N)  (resid  583  and name CA)
(resid  583  and name CB) (resid  583  and name OG)  1.0 180.0 30.0 2  !SER
;
   26   80   28   84   parsed_1hej   1   
         5   
;
LEU
Note that resid 592 looks more like +60 in ECOSY in spite of all structures being
-60.                    Suzy 1/9/00
;
   32   79   34   38   parsed_1hej   1   
         6    LEU   36   79   36   83   parsed_1hej   1   
         7    SER   42   77   42   81   parsed_1hej   1   
         8    VAL   44   80   44   84   parsed_1hej   1   
         9    THR   50   80   50   84   parsed_1hej   1   
        10    SER   52   77   52   81   parsed_1hej   1   
        11    THR   54   80   54   84   parsed_1hej   1   
        12    VAL   56   80   56   84   parsed_1hej   1   
        13    THR   58   80   58   84   parsed_1hej   1   
        14    VAL   68   80   68   84   parsed_1hej   1   
        15    THR   70   80   70   84   parsed_1hej   1   
        16   
;
assign (resid  636  and name N)  (resid  636  and name CA)
(resid  636  and name CB) (resid  636  and name OG1)  1.0 60.0 30.0 2  !THR
;
   79    1   80   84   parsed_1hej   1   
        17    THR   82   80   82   84   parsed_1hej   1   
        18    CYS   84   79   84   83   parsed_1hej   1   
        19    THR   86   79   86   83   parsed_1hej   1   
    stop_

save_





Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Tuesday, May 14, 2024 7:26:52 PM GMT (wattos1)