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
42434 1yui cing 2-parsed STAR distance hydrogen bond ambi 10


data_1yui_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1yui 
    _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_1yui   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1yui 
    _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   1yui   "Master copy"    parsed_1yui   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1yui 
    _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   1yui.mr   .   .   "MR format"     1    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    n/a            2    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS      3    distance                  NOE                   simple             1016   parsed_1yui   1   
        1   1yui.mr   .   .    n/a            4    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS      5    distance                 "hydrogen bond"        simple               82   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS      6    distance                 "hydrogen bond"        ambi                 10   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS      7    distance                 "general distance"     simple                0   parsed_1yui   1   
        1   1yui.mr   .   .    n/a            8    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS      9   "coupling constant"       "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    n/a           10    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS     11   "chemical shift"          "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    n/a           12    comment                  "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .    XPLOR/CNS     13   "dihedral angle"          "Not applicable"      "Not applicable"       0   parsed_1yui   1   
        1   1yui.mr   .   .   "MR format"    14   "nomenclature mapping"    "Not applicable"      "Not applicable"       0   parsed_1yui   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_6
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_1yui 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "hydrogen bond" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            6 
    _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_1yui   1   
         2   1   .   .   .   parsed_1yui   1   
         3   1   .   .   .   parsed_1yui   1   
         4   1   .   .   .   parsed_1yui   1   
         5   1   .   .   .   parsed_1yui   1   
         6   1   .   .   .   parsed_1yui   1   
         7   1   .   .   .   parsed_1yui   1   
         8   1   .   .   .   parsed_1yui   1   
         9   1   .   .   .   parsed_1yui   1   
        10   1   .   .   .   parsed_1yui   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   .   .   .   .   .   .   .   .   .    51   .   nh1   parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   104   .   n7    parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   104   .   o6    parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   105   .   n7    parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   118   .   o4    parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   120   .   n7    parsed_1yui   1   
         1   1   2   .   .   .   .   .   .   .   .   .   120   .   o6    parsed_1yui   1   
         2   1   1   .   .   .   .   .   .   .   .   .    51   .   nh2   parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   104   .   n7    parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   104   .   o6    parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   105   .   n7    parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   118   .   o4    parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   120   .   n7    parsed_1yui   1   
         2   1   2   .   .   .   .   .   .   .   .   .   120   .   o6    parsed_1yui   1   
         3   1   1   .   .   .   .   .   .   .   .   .    47   .   nh1   parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   105   .   n7    parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   106   .   n7    parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   106   .   o6    parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   107   .   n7    parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   116   .   o4    parsed_1yui   1   
         3   1   2   .   .   .   .   .   .   .   .   .   118   .   o4    parsed_1yui   1   
         4   1   1   .   .   .   .   .   .   .   .   .    47   .   nh2   parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   105   .   n7    parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   106   .   n7    parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   106   .   o6    parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   107   .   n7    parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   116   .   o4    parsed_1yui   1   
         4   1   2   .   .   .   .   .   .   .   .   .   118   .   o4    parsed_1yui   1   
         5   1   1   .   .   .   .   .   .   .   .   .    27   .   nh1   parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   107   .   n7    parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   108   .   n7    parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   108   .   o6    parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   109   .   o4    parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   114   .   n7    parsed_1yui   1   
         5   1   2   .   .   .   .   .   .   .   .   .   116   .   o4    parsed_1yui   1   
         6   1   1   .   .   .   .   .   .   .   .   .    27   .   nh2   parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   107   .   n7    parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   108   .   n7    parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   108   .   o6    parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   109   .   o4    parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   114   .   n7    parsed_1yui   1   
         6   1   2   .   .   .   .   .   .   .   .   .   116   .   o4    parsed_1yui   1   
         7   1   1   .   .   .   .   .   .   .   .   .    14   .   nh1   parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   106   .   n3    parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   107   .   n3    parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   108   .   n3    parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   115   .   o2    parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   116   .   o2    parsed_1yui   1   
         7   1   2   .   .   .   .   .   .   .   .   .   117   .   o2    parsed_1yui   1   
         8   1   1   .   .   .   .   .   .   .   .   .    14   .   nh2   parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   106   .   n3    parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   107   .   n3    parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   108   .   n3    parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   115   .   o2    parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   116   .   o2    parsed_1yui   1   
         8   1   2   .   .   .   .   .   .   .   .   .   117   .   o2    parsed_1yui   1   
         9   1   1   .   .   .   .   .   .   .   .   .    48   .   nd2   parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   104   .   n7    parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   104   .   o6    parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   105   .   n7    parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   106   .   n7    parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   106   .   o6    parsed_1yui   1   
         9   1   2   .   .   .   .   .   .   .   .   .   118   .   o4    parsed_1yui   1   
        10   1   1   .   .   .   .   .   .   .   .   .    48   .   od1   parsed_1yui   1   
        10   1   2   .   .   .   .   .   .   .   .   .   105   .   n6    parsed_1yui   1   
        10   1   2   .   .   .   .   .   .   .   .   .   117   .   n4    parsed_1yui   1   
        10   1   2   .   .   .   .   .   .   .   .   .   119   .   n4    parsed_1yui   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   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         2   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         3   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         4   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         5   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         6   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         7   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         8   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
         9   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   1   
        10   1   .   .   .   .   .   2.8   2.4   3.3   parsed_1yui   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   "attractive component"     2   1    2   22   parsed_1yui   1   
        2   "h distances"             72   1   72   13   parsed_1yui   1   
        3   
;
assign (resid 48 and name od1)
   ((name hn' or name hn'') and (resid 105 or resid 117 or resid 119))
1.8 0.4 0.3



assign (resid 51 and name hh1#) 
  (  (name o6 and (resid 104 or resid 120))
   or (name n7 and (resid 104 or resid 105 or resid 120))
   or (name o4 and resid 118) )
1.8 0.4 0.4


assign (resid 51 and name hh2#) 
  (  (name o6 and (resid 104 or resid 120))
   or (name n7 and (resid 104 or resid 105 or resid 120))
   or (name o4 and resid 118) )
1.8 0.4 0.4

assign (resid 47 and name hh1#) 
  (  (name o6 and (resid 106))
   or (name n7 and (resid 106 or resid 107 or resid 105))
   or (name o4 and (resid 118 or resid 116) ))
1.8 0.4 0.4

assign (resid 47 and name hh2#) 
  (  (name o6 and (resid 106))
   or (name n7 and (resid 106 or resid 107 or resid 105))
   or (name o4 and (resid 118 or resid 116) ))
1.8 0.4 0.4




assign (resid 27 and name hh1#) 
  (  (name o6 and (resid 108))
   or (name n7 and (resid 108 or resid 107 or resid 114))
   or (name o4 and (resid 109 or resid 116) ))
1.8 0.4 0.4

assign (resid 27 and name hh2#) 
  (  (name o6 and (resid 108))
   or (name n7 and (resid 108 or resid 107 or resid 114))
   or (name o4 and (resid 109 or resid 116) ))
1.8 0.4 0.4


assign (resid 14 and name hh1#) 
  (  (name n3 and ( resid 107 or resid 106 or resid 108))
   or (name o2 and (resid 115 or resid 116 or resid 117)) )
1.8 0.4 0.4

assign (resid 14 and name hh2#) 
  (  (name n3 and (resid 107 or resid 106 or resid 108))
   or (name o2 and (resid 115 or resid 116 or resid 117)) )
1.8 0.4 0.4


assign (resid 48 and name hd2#)
  ( (name n7 and (resid 104 or resid 105 or resid 106))
or (name o6 and (resid 104 or resid 106))
  or (name o4 and resid 118) )
1.8 0.4 0.4
;
   74   1   74    1   parsed_1yui   1   
    stop_

save_





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Contact the webmaster for help, if required. Friday, November 16, 2018 11:20:34 PM CST (wattos1)