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 item_count
640097 6rrl 34401 cing 2-parsed STAR dihedral angle 16


data_6rrl_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_6rrl 
    _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_6rrl   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_6rrl 
    _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   6rrl   "Master copy"    parsed_6rrl   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_6rrl 
    _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   6rrl.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"      0   parsed_6rrl   1   
        1   6rrl.mr   .   .    DYANA/DIANA   2    distance                  NOE                 simple             236   parsed_6rrl   1   
        1   6rrl.mr   .   .    DYANA/DIANA   3   "dihedral angle"          "Not applicable"    "Not applicable"     16   parsed_6rrl   1   
        1   6rrl.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_6rrl   1   
    stop_

save_


save_DYANA/DIANA_dihedral_3
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_6rrl 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            3 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -107.6   -67.6   .   .   2   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         2   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     62.5   145.4   .   .   2   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         3   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -94.7   -34.7   .   .   3   ILE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         4   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -62.8    -2.8   .   .   3   ILE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         5   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -87.0   -47.0   .   .   4   MET   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         6   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -53.8   -13.8   .   .   4   MET   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         7   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -89.5   -49.5   .   .   5   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         8   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -54.8   -14.8   .   .   5   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
         9   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -87.7   -47.7   .   .   6   ILE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        10   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -59.8   -19.8   .   .   6   ILE   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        11   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -87.6   -47.6   .   .   7   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        12   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -56.9   -16.9   .   .   7   LEU   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        13   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -86.7   -46.7   .   .   8   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        14   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -49.7    -9.7   .   .   8   ARG   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        15   PHI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -97.8   -57.8   .   .   9   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   1   
        16   PSI   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -41.1     2.4   .   .   9   VAL   .   .   .   .   .   .   .   .   .   .   .   .   .   parsed_6rrl   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   "Restraints file 5: talos.aco"                                              1   1    1   30   parsed_6rrl   1   
         2   "2 R  -87.618  103.933    9.144   20.730    1.264 0.664 25 11 Strong"       3   1    3   72   parsed_6rrl   1   
         3   "3 I  -64.684  -32.807    5.580    7.189    0.934 0.691 10 12 Generous"     7   1    7   74   parsed_6rrl   1   
         4   "4 M  -66.978  -33.761    5.133    5.561    0.721 0.713 25 12 Strong"      11   1   11   72   parsed_6rrl   1   
         5   "5 R  -69.529  -34.811    4.592    5.566    0.503 0.750 25 12 Strong"      15   1   15   72   parsed_6rrl   1   
         6   "6 I  -67.703  -39.752    4.462    5.933    0.392 0.768 25 12 Strong"      19   1   19   72   parsed_6rrl   1   
         7   "7 L  -67.629  -36.900    4.253    5.201    0.398 0.765 25 12 Strong"      23   1   23   72   parsed_6rrl   1   
         8   "8 R  -66.735  -29.669    4.933    8.255    0.403 0.729 25 12 Strong"      27   1   27   72   parsed_6rrl   1   
         9   "9 V  -77.783  -19.303    7.788   10.874    0.531 0.699 25 12 Strong"      31   1   31   72   parsed_6rrl   1   
        10   "11 K  -84.020  103.107    9.815   20.688    1.100 0.633 25 12 Strong"     35   1   35   72   parsed_6rrl   1   
        11   "11   LYS  PHI    -104.0   -64.0"                                          36   1   36   34   parsed_6rrl   1   
        12   "11   LYS  PSI      61.7   144.5"                                          37   1   37   34   parsed_6rrl   1   
    stop_

save_





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