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 subtype item_count
600213 2n1n 25568 cing 2-parsed STAR entry full 100


data_2n1n_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2n1n 
    _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_2n1n   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2n1n 
    _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   2n1n   "Master copy"    parsed_2n1n   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2n1n 
    _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   2n1n.mr   .   .   "MR format"    1    comment                  "Not applicable"      "Not applicable"     0   parsed_2n1n   1   
        1   2n1n.mr   .   .    XEASY         2    peak                     "Not applicable"      "Not applicable"     0   parsed_2n1n   1   
        1   2n1n.mr   .   .    DYANA/DIANA   3    distance                 "hydrogen bond"        simple             28   parsed_2n1n   1   
        1   2n1n.mr   .   .    DYANA/DIANA   4    distance                 "general distance"     simple             18   parsed_2n1n   1   
        1   2n1n.mr   .   .    DYANA/DIANA   5   "dihedral angle"          "Not applicable"      "Not applicable"    54   parsed_2n1n   1   
        1   2n1n.mr   .   .   "MR format"    6   "nomenclature mapping"    "Not applicable"      "Not applicable"     0   parsed_2n1n   1   
    stop_

save_


save_MR_file_comment_1
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_2n1n 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            1 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
*HEADER    TOXIN                                   12-APR-15   2N1N              
*TITLE     SOLUTION STRUCTURE OF VSTX1                                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: KAPPA-THERAPHOTOXIN-GR3A;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: KAPPA-TRTX-GR3A, VOLTAGE SENSOR TOXIN 1, VSTX1;             
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: GRAMMOSTOLA ROSEA;                              
*SOURCE   3 ORGANISM_COMMON: CHILEAN RED-BACK,CHILEAN ROSE TARANTULA;            
*SOURCE   4 ORGANISM_TAXID: 432528;                                              
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR: PLIC                                       
*KEYWDS    TOXIN                                                                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    H.Y.LAU, G.F.KING, M.MOBLI                                            
*REVDAT   1   02-MAR-16 2N1N    0                                                


;

save_


save_DYANA/DIANA_distance_constraints_3
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2n1n 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "hydrogen bond" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            3 
    _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_2n1n   1   
         2   1   .   .   .   parsed_2n1n   1   
         3   1   .   .   .   parsed_2n1n   1   
         4   1   .   .   .   parsed_2n1n   1   
         5   1   .   .   .   parsed_2n1n   1   
         6   1   .   .   .   parsed_2n1n   1   
         7   1   .   .   .   parsed_2n1n   1   
         8   1   .   .   .   parsed_2n1n   1   
         9   1   .   .   .   parsed_2n1n   1   
        10   1   .   .   .   parsed_2n1n   1   
        11   1   .   .   .   parsed_2n1n   1   
        12   1   .   .   .   parsed_2n1n   1   
        13   1   .   .   .   parsed_2n1n   1   
        14   1   .   .   .   parsed_2n1n   1   
        15   1   .   .   .   parsed_2n1n   1   
        16   1   .   .   .   parsed_2n1n   1   
        17   1   .   .   .   parsed_2n1n   1   
        18   1   .   .   .   parsed_2n1n   1   
        19   1   .   .   .   parsed_2n1n   1   
        20   1   .   .   .   parsed_2n1n   1   
        21   1   .   .   .   parsed_2n1n   1   
        22   1   .   .   .   parsed_2n1n   1   
        23   1   .   .   .   parsed_2n1n   1   
        24   1   .   .   .   parsed_2n1n   1   
        25   1   .   .   .   parsed_2n1n   1   
        26   1   .   .   .   parsed_2n1n   1   
        27   1   .   .   .   parsed_2n1n   1   
        28   1   .   .   .   parsed_2n1n   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   .   .   .   .   .   .   .   .   .    7   MET    H   parsed_2n1n   1   
         1   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   O   parsed_2n1n   1   
         2   1   1   .   .   .   .   .   .   .   .   .    7   MET    N   parsed_2n1n   1   
         2   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   O   parsed_2n1n   1   
         3   1   1   .   .   .   .   .   .   .   .   .   21   VAL    O   parsed_2n1n   1   
         3   1   2   .   .   .   .   .   .   .   .   .   30   VAL    H   parsed_2n1n   1   
         4   1   1   .   .   .   .   .   .   .   .   .   21   VAL    O   parsed_2n1n   1   
         4   1   2   .   .   .   .   .   .   .   .   .   30   VAL    N   parsed_2n1n   1   
         5   1   1   .   .   .   .   .   .   .   .   .   21   VAL    H   parsed_2n1n   1   
         5   1   2   .   .   .   .   .   .   .   .   .   30   VAL    O   parsed_2n1n   1   
         6   1   1   .   .   .   .   .   .   .   .   .   21   VAL    N   parsed_2n1n   1   
         6   1   2   .   .   .   .   .   .   .   .   .   30   VAL    O   parsed_2n1n   1   
         7   1   1   .   .   .   .   .   .   .   .   .    8   TRP    O   parsed_2n1n   1   
         7   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   H   parsed_2n1n   1   
         8   1   1   .   .   .   .   .   .   .   .   .    8   TRP    O   parsed_2n1n   1   
         8   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   N   parsed_2n1n   1   
         9   1   1   .   .   .   .   .   .   .   .   .   23   SER    O   parsed_2n1n   1   
         9   1   2   .   .   .   .   .   .   .   .   .   27   LYS    H   parsed_2n1n   1   
        10   1   1   .   .   .   .   .   .   .   .   .   23   SER    O   parsed_2n1n   1   
        10   1   2   .   .   .   .   .   .   .   .   .   27   LYS    N   parsed_2n1n   1   
        11   1   1   .   .   .   .   .   .   .   .   .   23   SER    H   parsed_2n1n   1   
        11   1   2   .   .   .   .   .   .   .   .   .   28   TRP    O   parsed_2n1n   1   
        12   1   1   .   .   .   .   .   .   .   .   .   23   SER    N   parsed_2n1n   1   
        12   1   2   .   .   .   .   .   .   .   .   .   28   TRP    O   parsed_2n1n   1   
        13   1   1   .   .   .   .   .   .   .   .   .   19   ASP    O   parsed_2n1n   1   
        13   1   2   .   .   .   .   .   .   .   .   .   32   ALA    H   parsed_2n1n   1   
        14   1   1   .   .   .   .   .   .   .   .   .   19   ASP    O   parsed_2n1n   1   
        14   1   2   .   .   .   .   .   .   .   .   .   32   ALA    N   parsed_2n1n   1   
        15   1   1   .   .   .   .   .   .   .   .   .    7   MET    H   parsed_2n1n   1   
        15   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   O   parsed_2n1n   1   
        16   1   1   .   .   .   .   .   .   .   .   .    7   MET    N   parsed_2n1n   1   
        16   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   O   parsed_2n1n   1   
        17   1   1   .   .   .   .   .   .   .   .   .   21   VAL    O   parsed_2n1n   1   
        17   1   2   .   .   .   .   .   .   .   .   .   30   VAL    H   parsed_2n1n   1   
        18   1   1   .   .   .   .   .   .   .   .   .   21   VAL    O   parsed_2n1n   1   
        18   1   2   .   .   .   .   .   .   .   .   .   30   VAL    N   parsed_2n1n   1   
        19   1   1   .   .   .   .   .   .   .   .   .   21   VAL    H   parsed_2n1n   1   
        19   1   2   .   .   .   .   .   .   .   .   .   30   VAL    O   parsed_2n1n   1   
        20   1   1   .   .   .   .   .   .   .   .   .   21   VAL    N   parsed_2n1n   1   
        20   1   2   .   .   .   .   .   .   .   .   .   30   VAL    O   parsed_2n1n   1   
        21   1   1   .   .   .   .   .   .   .   .   .    8   TRP    O   parsed_2n1n   1   
        21   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   H   parsed_2n1n   1   
        22   1   1   .   .   .   .   .   .   .   .   .    8   TRP    O   parsed_2n1n   1   
        22   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   N   parsed_2n1n   1   
        23   1   1   .   .   .   .   .   .   .   .   .   23   SER    O   parsed_2n1n   1   
        23   1   2   .   .   .   .   .   .   .   .   .   27   LYS    H   parsed_2n1n   1   
        24   1   1   .   .   .   .   .   .   .   .   .   23   SER    O   parsed_2n1n   1   
        24   1   2   .   .   .   .   .   .   .   .   .   27   LYS    N   parsed_2n1n   1   
        25   1   1   .   .   .   .   .   .   .   .   .   23   SER    H   parsed_2n1n   1   
        25   1   2   .   .   .   .   .   .   .   .   .   28   TRP    O   parsed_2n1n   1   
        26   1   1   .   .   .   .   .   .   .   .   .   23   SER    N   parsed_2n1n   1   
        26   1   2   .   .   .   .   .   .   .   .   .   28   TRP    O   parsed_2n1n   1   
        27   1   1   .   .   .   .   .   .   .   .   .   19   ASP    O   parsed_2n1n   1   
        27   1   2   .   .   .   .   .   .   .   .   .   32   ALA    H   parsed_2n1n   1   
        28   1   1   .   .   .   .   .   .   .   .   .   19   ASP    O   parsed_2n1n   1   
        28   1   2   .   .   .   .   .   .   .   .   .   32   ALA    N   parsed_2n1n   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   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
         2   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
         3   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
         4   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
         5   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
         6   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
         7   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
         8   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
         9   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
        10   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
        11   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
        12   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
        13   1   .   .   .   .   .   .   .   1.80   parsed_2n1n   1   
        14   1   .   .   .   .   .   .   .   2.70   parsed_2n1n   1   
        15   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        16   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        17   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        18   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        19   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        20   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        21   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        22   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        23   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        24   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        25   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        26   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
        27   1   .   .   .   .   .   .   .   2.20   parsed_2n1n   1   
        28   1   .   .   .   .   .   .   .   3.40   parsed_2n1n   1   
    stop_

save_


save_DYANA/DIANA_distance_constraints_4
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2n1n 
    _Distance_constraint_list.ID                  2 
    _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_2n1n   2   
         2   1   .   .   .   parsed_2n1n   2   
         3   1   .   .   .   parsed_2n1n   2   
         4   1   .   .   .   parsed_2n1n   2   
         5   1   .   .   .   parsed_2n1n   2   
         6   1   .   .   .   parsed_2n1n   2   
         7   1   .   .   .   parsed_2n1n   2   
         8   1   .   .   .   parsed_2n1n   2   
         9   1   .   .   .   parsed_2n1n   2   
        10   1   .   .   .   parsed_2n1n   2   
        11   1   .   .   .   parsed_2n1n   2   
        12   1   .   .   .   parsed_2n1n   2   
        13   1   .   .   .   parsed_2n1n   2   
        14   1   .   .   .   parsed_2n1n   2   
        15   1   .   .   .   parsed_2n1n   2   
        16   1   .   .   .   parsed_2n1n   2   
        17   1   .   .   .   parsed_2n1n   2   
        18   1   .   .   .   parsed_2n1n   2   
    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   .   .   .   .   .   .   .   .   .    3   CYSS   SG   parsed_2n1n   2   
         1   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   SG   parsed_2n1n   2   
         2   1   1   .   .   .   .   .   .   .   .   .    3   CYSS   SG   parsed_2n1n   2   
         2   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   CB   parsed_2n1n   2   
         3   1   1   .   .   .   .   .   .   .   .   .    3   CYSS   CB   parsed_2n1n   2   
         3   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   SG   parsed_2n1n   2   
         4   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   SG   parsed_2n1n   2   
         4   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   SG   parsed_2n1n   2   
         5   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   SG   parsed_2n1n   2   
         5   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   CB   parsed_2n1n   2   
         6   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   CB   parsed_2n1n   2   
         6   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   SG   parsed_2n1n   2   
         7   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   SG   parsed_2n1n   2   
         7   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   SG   parsed_2n1n   2   
         8   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   SG   parsed_2n1n   2   
         8   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   CB   parsed_2n1n   2   
         9   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   CB   parsed_2n1n   2   
         9   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   SG   parsed_2n1n   2   
        10   1   1   .   .   .   .   .   .   .   .   .    3   CYSS   SG   parsed_2n1n   2   
        10   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   SG   parsed_2n1n   2   
        11   1   1   .   .   .   .   .   .   .   .   .    3   CYSS   SG   parsed_2n1n   2   
        11   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   CB   parsed_2n1n   2   
        12   1   1   .   .   .   .   .   .   .   .   .    3   CYSS   CB   parsed_2n1n   2   
        12   1   2   .   .   .   .   .   .   .   .   .   17   CYSS   SG   parsed_2n1n   2   
        13   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   SG   parsed_2n1n   2   
        13   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   SG   parsed_2n1n   2   
        14   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   SG   parsed_2n1n   2   
        14   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   CB   parsed_2n1n   2   
        15   1   1   .   .   .   .   .   .   .   .   .   10   CYSS   CB   parsed_2n1n   2   
        15   1   2   .   .   .   .   .   .   .   .   .   22   CYSS   SG   parsed_2n1n   2   
        16   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   SG   parsed_2n1n   2   
        16   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   SG   parsed_2n1n   2   
        17   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   SG   parsed_2n1n   2   
        17   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   CB   parsed_2n1n   2   
        18   1   1   .   .   .   .   .   .   .   .   .   16   CYSS   CB   parsed_2n1n   2   
        18   1   2   .   .   .   .   .   .   .   .   .   29   CYSS   SG   parsed_2n1n   2   
    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   .   .   .   .   .   .   .   1.98   parsed_2n1n   2   
         2   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
         3   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
         4   1   .   .   .   .   .   .   .   1.98   parsed_2n1n   2   
         5   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
         6   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
         7   1   .   .   .   .   .   .   .   1.98   parsed_2n1n   2   
         8   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
         9   1   .   .   .   .   .   .   .   2.90   parsed_2n1n   2   
        10   1   .   .   .   .   .   .   .   2.12   parsed_2n1n   2   
        11   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
        12   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
        13   1   .   .   .   .   .   .   .   2.12   parsed_2n1n   2   
        14   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
        15   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
        16   1   .   .   .   .   .   .   .   2.12   parsed_2n1n   2   
        17   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
        18   1   .   .   .   .   .   .   .   3.50   parsed_2n1n   2   
    stop_

save_


save_DYANA/DIANA_dihedral_5
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_2n1n 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            5 
    _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   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -170.2   -130.2   .   .    3   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         2   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    142.9    182.9   .   .    3   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         3   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -137.7    -49.2   .   .    5   LYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         4   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    111.1    168.1   .   .    5   LYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         5   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -169.1   -129.1   .   .   10   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         6   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140.4    180.4   .   .   10   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         7   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -177.2   -113.7   .   .   12   ASN   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         8   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    136.3    179.7   .   .   12   ASN   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
         9   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -81.9    -41.9   .   .   13   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        10   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -49.5     -9.5   .   .   13   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        11   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -91.1    -51.1   .   .   14   ASN   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        12   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -32.3      7.7   .   .   14   ASN   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        13   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -107.0    -67.0   .   .   15   ASP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        14   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -28.7     11.3   .   .   15   ASP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        15   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -138.0    -61.3   .   .   16   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        16   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    112.1    169.3   .   .   16   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        17   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     44.9     84.9   .   .   19   ASP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        18   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .      1.4     43.5   .   .   19   ASP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        19   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -133.3    -88.6   .   .   20   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        20   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    117.7    162.1   .   .   20   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        21   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -158.4   -105.9   .   .   21   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        22   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    128.6    174.0   .   .   21   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        23   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -115.6    -58.0   .   .   22   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        24   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    106.0    146.0   .   .   22   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        25   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -109.4    -54.5   .   .   23   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        26   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     93.4    133.4   .   .   23   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        27   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -88.7    -48.7   .   .   24   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        28   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -48.0     -8.0   .   .   24   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        29   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -86.9    -46.9   .   .   25   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        30   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -57.6    -17.6   .   .   25   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        31   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     34.4     74.4   .   .   27   LYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        32   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     25.7     65.7   .   .   27   LYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        33   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -164.0    -63.0   .   .   28   TRP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        34   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    109.8    176.7   .   .   28   TRP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        35   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -99.5    -56.6   .   .   29   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        36   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    114.9    158.9   .   .   29   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        37   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -156.5   -114.2   .   .   30   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        38   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    136.0    179.4   .   .   30   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        39   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -95.3    -42.2   .   .   33   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        40   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    115.7    163.2   .   .   33   SER   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        41   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -165.3    -27.1   .   .    2   GLU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        42   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    114.5    174.1   .   .    2   GLU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        43   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -88.0    -48.0   .   .    6   PHE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        44   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    118.8    161.5   .   .    6   PHE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        45   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0    -50.0   .   .    7   MET   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        46   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -53.4    -13.4   .   .    7   MET   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        47   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -169.2    -29.2   .   .   17   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        48   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    112.0    187.1   .   .   17   CYS   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        49   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -133.4    -76.1   .   .   26   TRP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        50   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -19.5     21.9   .   .   26   TRP   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        51   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -93.5    -53.5   .   .   31   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        52   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    112.3    158.0   .   .   31   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        53   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -86.8    -46.8   .   .   32   ALA   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   1   
        54   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    116.5    168.2   .   .   32   ALA   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_2n1n   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   "REMARK  error margins are set to conservative default values of double the standard deviation"     1   1    1   96   parsed_2n1n   1   
        2   "observed in TALOS-N capped at a minimum of +/-20 degree."                                          2   1    2   66   parsed_2n1n   1   
        3   "Phi/Psi Angles From 'Strong' Predictions"                                                          4   1    4   43   parsed_2n1n   1   
        4   "Phi/Psi Angles From 'Generous' Predictions"                                                       46   1   46   45   parsed_2n1n   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, June 11, 2024 11:20:19 AM GMT (wattos1)