NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type item_count
274303 1uab cing 2-parsed STAR dipolar coupling 27


data_1uab_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1uab 
    _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_1uab   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1uab 
    _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   1uab   "Master copy"    parsed_1uab   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1uab 
    _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   1uab.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS      2   "dihedral angle"          "Not applicable"    "Not applicable"    113   parsed_1uab   1   
        1   1uab.mr   .   .    n/a            3    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS      4    distance                 "hydrogen bond"      simple              64   parsed_1uab   1   
        1   1uab.mr   .   .    n/a            5    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS      6    planarity                "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    n/a            7    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS      8    distance                  NOE                 simple              47   parsed_1uab   1   
        1   1uab.mr   .   .    n/a            9    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS     10    distance                  NOE                 simple             270   parsed_1uab   1   
        1   1uab.mr   .   .    n/a           11    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS     12   "dipolar coupling"        "Not applicable"    "Not applicable"     27   parsed_1uab   1   
        1   1uab.mr   .   .    n/a           13    comment                  "Not applicable"    "Not applicable"      0   parsed_1uab   1   
        1   1uab.mr   .   .    XPLOR/CNS     14    distance                  NOE                 simple               0   parsed_1uab   1   
        1   1uab.mr   .   .   "MR format"    15   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_1uab   1   
    stop_

save_


save_CNS/XPLOR_dipolar_coupling_12
    _RDC_constraint_list.Sf_category         RDC_constraints 
    _RDC_constraint_list.Entry_ID            parsed_1uab 
    _RDC_constraint_list.ID                  1 
    _RDC_constraint_list.Constraint_file_ID  1 
    _RDC_constraint_list.Block_ID            12 
    _RDC_constraint_list.Details            "Generated by Wattos" 

    loop_
        _RDC_constraint.ID 
        _RDC_constraint.Assembly_atom_ID_1 
        _RDC_constraint.Entity_assembly_ID_1 
        _RDC_constraint.Entity_ID_1 
        _RDC_constraint.Comp_index_ID_1 
        _RDC_constraint.Seq_ID_1 
        _RDC_constraint.Comp_ID_1 
        _RDC_constraint.Atom_ID_1 
        _RDC_constraint.Resonance_ID_1 
        _RDC_constraint.Assembly_atom_ID_2 
        _RDC_constraint.Entity_assembly_ID_2 
        _RDC_constraint.Entity_ID_2 
        _RDC_constraint.Comp_index_ID_2 
        _RDC_constraint.Seq_ID_2 
        _RDC_constraint.Comp_ID_2 
        _RDC_constraint.Atom_ID_2 
        _RDC_constraint.Resonance_ID_2 
        _RDC_constraint.RDC_val 
        _RDC_constraint.RDC_lower_bound 
        _RDC_constraint.RDC_upper_bound 
        _RDC_constraint.RDC_val_err 
        _RDC_constraint.Source_experiment_ID 
        _RDC_constraint.Auth_asym_ID_1 
        _RDC_constraint.Auth_seq_ID_1 
        _RDC_constraint.Auth_comp_ID_1 
        _RDC_constraint.Auth_atom_ID_1 
        _RDC_constraint.Auth_asym_ID_2 
        _RDC_constraint.Auth_seq_ID_2 
        _RDC_constraint.Auth_comp_ID_2 
        _RDC_constraint.Auth_atom_ID_2 
        _RDC_constraint.Entry_ID 
        _RDC_constraint.RDC_constraint_list_ID 

         1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -3.62   .   .   .   .   .    2   .   C5    .    2   .   H5    parsed_1uab   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -3.31   .   .   .   .   .    2   .   C6    .    2   .   H6    parsed_1uab   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -3.92   .   .   .   .   .    3   .   C8    .    3   .   H8    parsed_1uab   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -1.06   .   .   .   .   .    4   .   C2    .    4   .   H2    parsed_1uab   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    1.82   .   .   .   .   .    4   .   C3'   .    4   .   H3'   parsed_1uab   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -1.51   .   .   .   .   .    4   .   C8    .    4   .   H8    parsed_1uab   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -5.28   .   .   .   .   .    6   .   C2    .    6   .   H2    parsed_1uab   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -0.60   .   .   .   .   .    6   .   C8    .    6   .   H8    parsed_1uab   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -5.72   .   .   .   .   .    7   .   C6    .    7   .   H6    parsed_1uab   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    2.27   .   .   .   .   .    8   .   C5    .    8   .   H5    parsed_1uab   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -3.47   .   .   .   .   .    9   .   C6    .    9   .   H6    parsed_1uab   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    4.53   .   .   .   .   .   10   .   C8    .   10   .   H8    parsed_1uab   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    4.08   .   .   .   .   .   11   .   C5    .   11   .   H5    parsed_1uab   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    0.91   .   .   .   .   .   11   .   C6    .   11   .   H6    parsed_1uab   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    0.45   .   .   .   .   .   14   .   C8    .   14   .   H8    parsed_1uab   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -9.51   .   .   .   .   .   15   .   C5    .   15   .   H5    parsed_1uab   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    0.76   .   .   .   .   .   15   .   C6    .   15   .   H6    parsed_1uab   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -2.87   .   .   .   .   .   16   .   C3'   .   16   .   H3'   parsed_1uab   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -0.95   .   .   .   .   .   16   .   C8    .   16   .   H8    parsed_1uab   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -1.80   .   .   .   .   .   18   .   C2    .   18   .   H2    parsed_1uab   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -2.12   .   .   .   .   .   18   .   C8    .   18   .   H8    parsed_1uab   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    3.77   .   .   .   .   .   19   .   C6    .   19   .   H6    parsed_1uab   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -2.71   .   .   .   .   .   20   .   C3'   .   20   .   H3'   parsed_1uab   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    4.22   .   .   .   .   .   20   .   C5    .   20   .   H5    parsed_1uab   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -3.77   .   .   .   .   .   21   .   C6    .   21   .   H6    parsed_1uab   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -2.73   .   .   .   .   .   22   .   C5    .   22   .   H5    parsed_1uab   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   10.70   .   .   .   .   .   23   .   C8    .   23   .   H8    parsed_1uab   1   
    stop_


    loop_
        _RDC_constraint_comment_org.ID 
        _RDC_constraint_comment_org.Comment_text 
        _RDC_constraint_comment_org.Comment_begin_line 
        _RDC_constraint_comment_org.Comment_begin_column 
        _RDC_constraint_comment_org.Comment_end_line 
        _RDC_constraint_comment_org.Comment_end_column 
        _RDC_constraint_comment_org.Entry_ID 
        _RDC_constraint_comment_org.RDC_constraint_list_ID 

        1   
;
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 1    and name C1' )
( resid 1    and name H1' )  0.00  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 1    and name C4' )
( resid 1    and name H4' )  0.00  1.00
;
     1   1    13   48   parsed_1uab   1   
        2   
;
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 12   and name C1' )
( resid 12   and name H1' )  4.67  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 12   and name C8  )
( resid 12   and name H8  )  25.20  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 13   and name C1' )
( resid 13   and name H1' )  0.46  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 13   and name C3' )
( resid 13   and name H3' )  -2.10  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 13   and name C4' )
( resid 13   and name H4' )  0.75  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 13   and name C5  )
( resid 13   and name H5  )  1.36  1.00
;
   113   1   153   48   parsed_1uab   1   
        3   
;
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 24   and name C1' )
( resid 24   and name H1' )  4.97  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 24   and name C4' )
( resid 24   and name H4' )  -2.26  1.00
assign ( resid 500  and name OO  )
( resid 500  and name Z   )
( resid 500  and name X   )
( resid 500  and name Y   )
( resid 24   and name C5  )
( resid 24   and name H5  )  -6.79  1.00
;
   246   1   265   49   parsed_1uab   1   
    stop_

save_





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