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
32787 1h0t cing 2-parsed STAR dihedral angle 18


data_1h0t_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1h0t 
    _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_1h0t   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1h0t 
    _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   1h0t   "Master copy"    parsed_1h0t   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1h0t 
    _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   1h0t.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      2   "dihedral angle"          "Not applicable"    "Not applicable"    18   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      3   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      4   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      5   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      6   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      7   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      8   "dihedral angle"          "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS      9    distance                 "hydrogen bond"      simple              0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS     10    distance                 "hydrogen bond"      simple              0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS     11    distance                  NOE                 simple              0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS     12    distance                  NOE                 simple              0   parsed_1h0t   1   
        1   1h0t.mr   .   .    XPLOR/CNS     13    distance                  NOE                 simple              0   parsed_1h0t   1   
        1   1h0t.mr   .   .   "MR format"    14   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_1h0t   1   
    stop_

save_


save_CNS/XPLOR_dihedral_2
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_1h0t 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA    5   .   ha   ZSPA    5   .   ca   ZSPA    5   .   cb   ZSPA    5   .   HB1   parsed_1h0t   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA    9   .   ha   ZSPA    9   .   ca   ZSPA    9   .   cb   ZSPA    9   .   HB1   parsed_1h0t   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140   220   .   ZSPA   14   .   ha   ZSPA   14   .   ca   ZSPA   14   .   cb   ZSPA   14   .   HB1   parsed_1h0t   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   19   .   ha   ZSPA   19   .   ca   ZSPA   19   .   cb   ZSPA   19   .   HB1   parsed_1h0t   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   23   .   ha   ZSPA   23   .   ca   ZSPA   23   .   cb   ZSPA   23   .   HB1   parsed_1h0t   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   24   .   ha   ZSPA   24   .   ca   ZSPA   24   .   cb   ZSPA   24   .   HB1   parsed_1h0t   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   27   .   ha   ZSPA   27   .   ca   ZSPA   27   .   cb   ZSPA   27   .   HB1   parsed_1h0t   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   33   .   ha   ZSPA   33   .   ca   ZSPA   33   .   cb   ZSPA   33   .   HB1   parsed_1h0t   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140   220   .   ZSPA   34   .   ha   ZSPA   34   .   ca   ZSPA   34   .   cb   ZSPA   34   .   HB1   parsed_1h0t   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   37   .   ha   ZSPA   37   .   ca   ZSPA   37   .   cb   ZSPA   37   .   HB1   parsed_1h0t   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140   220   .   ZSPA   39   .   ha   ZSPA   39   .   ca   ZSPA   39   .   cb   ZSPA   39   .   HB1   parsed_1h0t   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   40   .   ha   ZSPA   40   .   ca   ZSPA   40   .   cb   ZSPA   40   .   HB1   parsed_1h0t   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   44   .   ha   ZSPA   44   .   ca   ZSPA   44   .   cb   ZSPA   44   .   HB1   parsed_1h0t   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   50   .   ha   ZSPA   50   .   ca   ZSPA   50   .   cb   ZSPA   50   .   HB1   parsed_1h0t   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140   220   .   ZSPA   51   .   ha   ZSPA   51   .   ca   ZSPA   51   .   cb   ZSPA   51   .   HB1   parsed_1h0t   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20   100   .   ZSPA   52   .   ha   ZSPA   52   .   ca   ZSPA   52   .   cb   ZSPA   52   .   HB1   parsed_1h0t   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   55   .   ha   ZSPA   55   .   ca   ZSPA   55   .   cb   ZSPA   55   .   HB1   parsed_1h0t   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100   -20   .   ZSPA   58   .   ha   ZSPA   58   .   ca   ZSPA   58   .   cb   ZSPA   58   .   HB1   parsed_1h0t   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   
;
NMR restraints for the calculation of the Z/ZSPAPA-1 complex

ZSPAPA-1 chi1 angles from short time noesy and short time tocsy
Energy constant 1 kcal/mol/rad^2
;
   1   1   9   2   parsed_1h0t   1   
    stop_

save_





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