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
610554 5ki0 30110 cing 2-parsed STAR dihedral angle 18


data_5ki0_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_5ki0 
    _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_5ki0   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_5ki0 
    _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   5ki0   "Master copy"    parsed_5ki0   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_5ki0 
    _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   5ki0.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_5ki0   1   
        1   5ki0.mr   .   .    XPLOR/CNS     2   "dihedral angle"          "Not applicable"    "Not applicable"    18   parsed_5ki0   1   
        1   5ki0.mr   .   .    XPLOR/CNS     3    distance                  NOE                 simple              0   parsed_5ki0   1   
        1   5ki0.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_5ki0   1   
    stop_

save_


save_CNS/XPLOR_dihedral_2
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_5ki0 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -113.00   -53.00   .   .    1   .   C   .    2   .   N    .    2   .   CA   .    2   .   C   parsed_5ki0   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -62.00    -2.00   .   .    2   .   N   .    2   .   CA   .    2   .   C    .    3   .   N   parsed_5ki0   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -102.00   -42.00   .   .    2   .   C   .    3   .   N    .    3   .   CA   .    3   .   C   parsed_5ki0   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -54.00     6.00   .   .    3   .   N   .    3   .   CA   .    3   .   C    .    4   .   N   parsed_5ki0   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -88.00   -48.00   .   .    6   .   C   .    7   .   N    .    7   .   CA   .    7   .   C   parsed_5ki0   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -46.00    -6.00   .   .    7   .   N   .    7   .   CA   .    7   .   C    .    8   .   N   parsed_5ki0   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -89.00   -49.00   .   .    7   .   C   .    8   .   N    .    8   .   CA   .    8   .   C   parsed_5ki0   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -49.00    -9.00   .   .    8   .   N   .    8   .   CA   .    8   .   C    .    9   .   N   parsed_5ki0   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -93.00   -53.00   .   .    8   .   C   .    9   .   N    .    9   .   CA   .    9   .   C   parsed_5ki0   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -53.00   -13.00   .   .    9   .   N   .    9   .   CA   .    9   .   C    .   10   .   N   parsed_5ki0   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -93.00   -33.00   .   .   13   .   C   .   14   .   N    .   14   .   CA   .   14   .   C   parsed_5ki0   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -66.00    -6.00   .   .   14   .   N   .   14   .   CA   .   14   .   C    .   15   .   N   parsed_5ki0   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -102.00   -42.00   .   .   14   .   C   .   15   .   N    .   15   .   CA   .   15   .   C   parsed_5ki0   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -59.00     1.00   .   .   15   .   N   .   15   .   CA   .   15   .   C    .   16   .   N   parsed_5ki0   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -96.00   -36.00   .   .   15   .   C   .   16   .   N    .   16   .   CA   .   16   .   C   parsed_5ki0   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -68.00    -8.00   .   .   16   .   N   .   16   .   CA   .   16   .   C    .   17   .   N   parsed_5ki0   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -105.00   -45.00   .   .   16   .   C   .   17   .   N    .   17   .   CA   .   17   .   C   parsed_5ki0   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -72.00   -12.00   .   .   17   .   N   .   17   .   CA   .   17   .   C    .   18   .   N   parsed_5ki0   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   
;
! phi and phi angles for pep10 #Gus Sept 15 2004
! 2
;
    2    1     4   5   parsed_5ki0   1   
         2   "! 3"      8   72    10   5   parsed_5ki0   1   
         3   
;
!! 4
assign (resid 3 and name  C) (resid 4 and name  N)
       (resid 4 and name CA) (resid 4 and name  C)   1 -65.00 20.00  2 !
assign (resid 4 and name  N) (resid 4 and name CA)
       (resid 4 and name  C) (resid 5 and name  N)   1 -44.00 20.00  2 !

!! 5
assign (resid 4 and name  C) (resid 5 and name  N)
       (resid 5 and name CA) (resid 5 and name  C)   1 -64.00 20.00  2 !
assign (resid 5 and name  N) (resid 5 and name CA)
       (resid 5 and name  C) (resid 6 and name  N)   1 -40.00 20.00  2 !

!! 6      
assign (resid 5 and name  C) (resid 6 and name  N)
       (resid 6 and name CA) (resid 6 and name  C)   1 -64.00 10.00  2 !
assign (resid 6 and name  N) (resid 6 and name CA)
       (resid 6 and name  C) (resid 7 and name  N)   1 -43.00 10.00  2 !
;
   15    1    15   1   parsed_5ki0   1   
         4   "! 7"     34    1    34   5   parsed_5ki0   1   
         5   "! 8"     38   72    39   5   parsed_5ki0   1   
         6   "! 9"     43   72    44   5   parsed_5ki0   1   
         7   
;
!! 10
assign (resid 9 and name  C) (resid 10 and name  N)
       (resid 10 and name CA) (resid 10 and name  C)   1 -65.00 10.00  2 !
assign (resid 10 and name  N) (resid 10 and name CA)
       (resid 10 and name  C) (resid 11 and name  N)   1 -37.00 10.00  2 ! 
!! 11
assign (resid 10 and name  C) (resid 11 and name  N)
       (resid 11 and name CA) (resid 11 and name  C)   1 -65.00 10.00  2 !
assign (resid 11 and name  N) (resid 11 and name CA)
       (resid 11 and name  C)  (resid 12 and name N)   1 -39.00 10.00  2 ! 
!! 12
assign (resid 11 and name  C) (resid 12 and name  N)
       (resid 12 and name CA) (resid 12 and name  C)   1 -66.00 10.00  2 !
assign (resid 12 and name  N) (resid 12 and name CA)
       (resid 12 and name  C) (resid 13 and name  N)   1 -42.00 10.00  2 !
;
   49    1    49   1   parsed_5ki0   1   
         8   "! 14"    66    1    66   6   parsed_5ki0   1   
         9   "! 15"    70   74    71   6   parsed_5ki0   1   
        10   "! 16"    75   74    76   6   parsed_5ki0   1   
        11   "! 17"    80   74    81   6   parsed_5ki0   1   
        12   
;
END
pck2xplr.nawk Table; Input File: tam_noe1.sort
Date: Wed Jul 24 15:47:30 EDT 2013
Path: /hbar1/gswang/Tam_p/ctp1sds_wgnoesyR_71913.fid

@ BEGIN_XPLR_PCK_SUM
LBL   File-Name                   All   Intra  Seq.  Short   Long
A   tam_noe1.sort                  94    35     47     12      0
Total                           94    35     47     12      0
@ END_XPLR_PCK_SUM
@ BEGIN_XPLR_NOE_FILE
;
   85   74   100   2   parsed_5ki0   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: kamp19_nmr.tbl"    1   1   1   35   parsed_5ki0   1   
    stop_

save_





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