NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype item_count
29381 1ato cing 2-parsed STAR distance general distance simple 12


data_1ato_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1ato 
    _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_1ato   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1ato 
    _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   1ato   "Master copy"    parsed_1ato   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1ato 
    _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   1ato.mr   .   .   "MR format"     1    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS      2   "dihedral angle"          "Not applicable"      "Not applicable"    100   parsed_1ato   1   
        1   1ato.mr   .   .    n/a            3    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS      4    distance                 "general distance"     simple              12   parsed_1ato   1   
        1   1ato.mr   .   .    n/a            5    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS      6   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a            7    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS      8   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a            9    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     10   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           11    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     12    distance                  NOE                   ambi                 0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           13    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     14   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           15    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     16   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           17    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     18    distance                  NOE                   ambi                 0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           19    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     20    distance                  NOE                   ambi                 0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           21    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     22    distance                  NOE                   ambi                 0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           23    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     24    planarity                "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           25    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     26   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           27    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     28   "dihedral angle"          "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           29    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .    XPLOR/CNS     30    distance                 "hydrogen bond"        ambi                 0   parsed_1ato   1   
        1   1ato.mr   .   .    n/a           31    comment                  "Not applicable"      "Not applicable"      0   parsed_1ato   1   
        1   1ato.mr   .   .   "MR format"    32   "nomenclature mapping"    "Not applicable"      "Not applicable"      0   parsed_1ato   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_4
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_1ato 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "general distance" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            4 
    _Distance_constraint_list.Details            "Generated by Wattos" 

    loop_
        _Dist_constraint_tree.Constraint_ID 
        _Dist_constraint_tree.Node_ID 
        _Dist_constraint_tree.Down_node_ID 
        _Dist_constraint_tree.Right_node_ID 
        _Dist_constraint_tree.Logic_operation 
        _Dist_constraint_tree.Entry_ID 
        _Dist_constraint_tree.Distance_constraint_list_ID 

         1   1   .   .   .   parsed_1ato   1   
         2   1   .   .   .   parsed_1ato   1   
         3   1   .   .   .   parsed_1ato   1   
         4   1   .   .   .   parsed_1ato   1   
         5   1   .   .   .   parsed_1ato   1   
         6   1   .   .   .   parsed_1ato   1   
         7   1   .   .   .   parsed_1ato   1   
         8   1   .   .   .   parsed_1ato   1   
         9   1   .   .   .   parsed_1ato   1   
        10   1   .   .   .   parsed_1ato   1   
        11   1   .   .   .   parsed_1ato   1   
        12   1   .   .   .   parsed_1ato   1   
    stop_


    loop_
        _Dist_constraint.Tree_node_member_constraint_ID 
        _Dist_constraint.Tree_node_member_node_ID 
        _Dist_constraint.Constraint_tree_node_member_ID 
        _Dist_constraint.Assembly_atom_ID 
        _Dist_constraint.Entity_assembly_ID 
        _Dist_constraint.Entity_ID 
        _Dist_constraint.Comp_index_ID 
        _Dist_constraint.Seq_ID 
        _Dist_constraint.Comp_ID 
        _Dist_constraint.Atom_ID 
        _Dist_constraint.Resonance_ID 
        _Dist_constraint.Auth_asym_ID 
        _Dist_constraint.Auth_seq_ID 
        _Dist_constraint.Auth_comp_ID 
        _Dist_constraint.Auth_atom_ID 
        _Dist_constraint.Entry_ID 
        _Dist_constraint.Distance_constraint_list_ID 

         1   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         1   1   2   .   .   .   .   .   .   .   .   .   16   .   P     parsed_1ato   1   
         2   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         2   1   2   .   .   .   .   .   .   .   .   .   15   .   P     parsed_1ato   1   
         3   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         3   1   2   .   .   .   .   .   .   .   .   .   14   .   P     parsed_1ato   1   
         4   1   1   .   .   .   .   .   .   .   .   .   18   .   P     parsed_1ato   1   
         4   1   2   .   .   .   .   .   .   .   .   .    4   .   P     parsed_1ato   1   
         5   1   1   .   .   .   .   .   .   .   .   .   18   .   P     parsed_1ato   1   
         5   1   2   .   .   .   .   .   .   .   .   .    5   .   P     parsed_1ato   1   
         6   1   1   .   .   .   .   .   .   .   .   .   18   .   P     parsed_1ato   1   
         6   1   2   .   .   .   .   .   .   .   .   .    6   .   P     parsed_1ato   1   
         7   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         7   1   2   .   .   .   .   .   .   .   .   .    4   .   P     parsed_1ato   1   
         8   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         8   1   2   .   .   .   .   .   .   .   .   .    5   .   P     parsed_1ato   1   
         9   1   1   .   .   .   .   .   .   .   .   .    1   .   H5T   parsed_1ato   1   
         9   1   2   .   .   .   .   .   .   .   .   .    6   .   P     parsed_1ato   1   
        10   1   1   .   .   .   .   .   .   .   .   .   19   .   P     parsed_1ato   1   
        10   1   2   .   .   .   .   .   .   .   .   .   16   .   P     parsed_1ato   1   
        11   1   1   .   .   .   .   .   .   .   .   .   19   .   P     parsed_1ato   1   
        11   1   2   .   .   .   .   .   .   .   .   .   15   .   P     parsed_1ato   1   
        12   1   1   .   .   .   .   .   .   .   .   .   19   .   P     parsed_1ato   1   
        12   1   2   .   .   .   .   .   .   .   .   .   14   .   P     parsed_1ato   1   
    stop_


    loop_
        _Dist_constraint_value.Constraint_ID 
        _Dist_constraint_value.Tree_node_ID 
        _Dist_constraint_value.Source_experiment_ID 
        _Dist_constraint_value.Spectral_peak_ID 
        _Dist_constraint_value.Intensity_val 
        _Dist_constraint_value.Intensity_lower_val_err 
        _Dist_constraint_value.Intensity_upper_val_err 
        _Dist_constraint_value.Distance_val 
        _Dist_constraint_value.Distance_lower_bound_val 
        _Dist_constraint_value.Distance_upper_bound_val 
        _Dist_constraint_value.Entry_ID 
        _Dist_constraint_value.Distance_constraint_list_ID 

         1   1   .   .   .   .   .   15.98   14.98   16.98   parsed_1ato   1   
         2   1   .   .   .   .   .   13.00   12.00   14.00   parsed_1ato   1   
         3   1   .   .   .   .   .    9.61    8.61   10.61   parsed_1ato   1   
         4   1   .   .   .   .   .   16.47   15.47   17.47   parsed_1ato   1   
         5   1   .   .   .   .   .   16.15   15.15   17.15   parsed_1ato   1   
         6   1   .   .   .   .   .   17.35   16.35   18.35   parsed_1ato   1   
         7   1   .   .   .   .   .   15.28   14.28   16.28   parsed_1ato   1   
         8   1   .   .   .   .   .   18.83   17.83   19.83   parsed_1ato   1   
         9   1   .   .   .   .   .   21.27   20.27   22.27   parsed_1ato   1   
        10   1   .   .   .   .   .   15.28   14.28   16.28   parsed_1ato   1   
        11   1   .   .   .   .   .   18.83   17.83   19.83   parsed_1ato   1   
        12   1   .   .   .   .   .   21.27   20.27   22.27   parsed_1ato   1   
    stop_


    loop_
        _Dist_constraint_comment_org.ID 
        _Dist_constraint_comment_org.Comment_text 
        _Dist_constraint_comment_org.Comment_begin_line 
        _Dist_constraint_comment_org.Comment_begin_column 
        _Dist_constraint_comment_org.Comment_end_line 
        _Dist_constraint_comment_org.Comment_end_column 
        _Dist_constraint_comment_org.Entry_ID 
        _Dist_constraint_comment_org.Distance_constraint_list_ID 

        1   
;
P-P distances for an A type helix
cross-strand:
5'->3'
;
    1   1    5   9   parsed_1ato   1   
        2    3'->5'   18   1   18   9   parsed_1ato   1   
        3   
;
intra-strand:
5'->3':
;
   32   1   34   9   parsed_1ato   1   
        4    3'->5'   47   1   47   8   parsed_1ato   1   
    stop_

save_





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