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
28970 1acz cing 2-parsed STAR dihedral angle 110


data_1acz_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1acz 
    _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_1acz   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1acz 
    _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   1acz   "Master copy"    parsed_1acz   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1acz 
    _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   1acz.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"      0   parsed_1acz   1   
        1   1acz.mr   .   .    n/a            2    comment                  "Not applicable"    "Not applicable"      0   parsed_1acz   1   
        1   1acz.mr   .   .    XPLOR/CNS      3    distance                  NOE                 simple             718   parsed_1acz   1   
        1   1acz.mr   .   .    n/a            4    comment                  "Not applicable"    "Not applicable"      0   parsed_1acz   1   
        1   1acz.mr   .   .    XPLOR/CNS      5    distance                  NOE                 simple              73   parsed_1acz   1   
        1   1acz.mr   .   .    XPLOR/CNS      6    distance                 "hydrogen bond"      simple              92   parsed_1acz   1   
        1   1acz.mr   .   .    XPLOR/CNS      7    distance                  NOE                 ambi                35   parsed_1acz   1   
        1   1acz.mr   .   .    XPLOR/CNS      8   "dihedral angle"          "Not applicable"    "Not applicable"    110   parsed_1acz   1   
        1   1acz.mr   .   .    n/a            9    comment                  "Not applicable"    "Not applicable"      0   parsed_1acz   1   
        1   1acz.mr   .   .   "MR format"    10   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_1acz   1   
    stop_

save_


save_CNS/XPLOR_dihedral_8
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_1acz 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            8 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   513   .   C   .   514   .   N    .   514   .   CA   .   514   .   C     parsed_1acz   1   
          2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   514   .   C   .   515   .   N    .   515   .   CA   .   515   .   C     parsed_1acz   1   
          3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   515   .   C   .   516   .   N    .   516   .   CA   .   516   .   C     parsed_1acz   1   
          4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   516   .   C   .   517   .   N    .   517   .   CA   .   517   .   C     parsed_1acz   1   
          5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   517   .   C   .   518   .   N    .   518   .   CA   .   518   .   C     parsed_1acz   1   
          6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   518   .   C   .   519   .   N    .   519   .   CA   .   519   .   C     parsed_1acz   1   
          7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   519   .   C   .   520   .   N    .   520   .   CA   .   520   .   C     parsed_1acz   1   
          8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   520   .   C   .   521   .   N    .   521   .   CA   .   521   .   C     parsed_1acz   1   
          9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   522   .   C   .   523   .   N    .   523   .   CA   .   523   .   C     parsed_1acz   1   
         10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   530   .   C   .   531   .   N    .   531   .   CA   .   531   .   C     parsed_1acz   1   
         11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   531   .   C   .   532   .   N    .   532   .   CA   .   532   .   C     parsed_1acz   1   
         12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   532   .   C   .   533   .   N    .   533   .   CA   .   533   .   C     parsed_1acz   1   
         13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   533   .   C   .   534   .   N    .   534   .   CA   .   534   .   C     parsed_1acz   1   
         14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   535   .   C   .   536   .   N    .   536   .   CA   .   536   .   C     parsed_1acz   1   
         15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   536   .   C   .   537   .   N    .   537   .   CA   .   537   .   C     parsed_1acz   1   
         16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   537   .   C   .   538   .   N    .   538   .   CA   .   538   .   C     parsed_1acz   1   
         17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   538   .   C   .   539   .   N    .   539   .   CA   .   539   .   C     parsed_1acz   1   
         18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -170.0   -70.0   .   .   542   .   C   .   543   .   N    .   543   .   CA   .   543   .   C     parsed_1acz   1   
         19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   544   .   C   .   545   .   N    .   545   .   CA   .   545   .   C     parsed_1acz   1   
         20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   545   .   C   .   546   .   N    .   546   .   CA   .   546   .   C     parsed_1acz   1   
         21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   546   .   C   .   547   .   N    .   547   .   CA   .   547   .   C     parsed_1acz   1   
         22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   547   .   C   .   548   .   N    .   548   .   CA   .   548   .   C     parsed_1acz   1   
         23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   548   .   C   .   549   .   N    .   549   .   CA   .   549   .   C     parsed_1acz   1   
         24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   549   .   C   .   550   .   N    .   550   .   CA   .   550   .   C     parsed_1acz   1   
         25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   551   .   C   .   552   .   N    .   552   .   CA   .   552   .   C     parsed_1acz   1   
         26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   552   .   C   .   553   .   N    .   553   .   CA   .   553   .   C     parsed_1acz   1   
         27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   553   .   C   .   554   .   N    .   554   .   CA   .   554   .   C     parsed_1acz   1   
         28   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   556   .   C   .   557   .   N    .   557   .   CA   .   557   .   C     parsed_1acz   1   
         29   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   557   .   C   .   558   .   N    .   558   .   CA   .   558   .   C     parsed_1acz   1   
         30   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   558   .   C   .   559   .   N    .   559   .   CA   .   559   .   C     parsed_1acz   1   
         31   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   563   .   C   .   564   .   N    .   564   .   CA   .   564   .   C     parsed_1acz   1   
         32   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   565   .   C   .   566   .   N    .   566   .   CA   .   566   .   C     parsed_1acz   1   
         33   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   566   .   C   .   567   .   N    .   567   .   CA   .   567   .   C     parsed_1acz   1   
         34   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   568   .   C   .   569   .   N    .   569   .   CA   .   569   .   C     parsed_1acz   1   
         35   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   570   .   C   .   571   .   N    .   571   .   CA   .   571   .   C     parsed_1acz   1   
         36   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   572   .   C   .   573   .   N    .   573   .   CA   .   573   .   C     parsed_1acz   1   
         37   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   573   .   C   .   574   .   N    .   574   .   CA   .   574   .   C     parsed_1acz   1   
         38   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   574   .   C   .   575   .   N    .   575   .   CA   .   575   .   C     parsed_1acz   1   
         39   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   575   .   C   .   576   .   N    .   576   .   CA   .   576   .   C     parsed_1acz   1   
         40   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   576   .   C   .   577   .   N    .   577   .   CA   .   577   .   C     parsed_1acz   1   
         41   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   580   .   C   .   581   .   N    .   581   .   CA   .   581   .   C     parsed_1acz   1   
         42   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   581   .   C   .   582   .   N    .   582   .   CA   .   582   .   C     parsed_1acz   1   
         43   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   583   .   C   .   584   .   N    .   584   .   CA   .   584   .   C     parsed_1acz   1   
         44   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   584   .   C   .   585   .   N    .   585   .   CA   .   585   .   C     parsed_1acz   1   
         45   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -170.0   -70.0   .   .   586   .   C   .   587   .   N    .   587   .   CA   .   587   .   C     parsed_1acz   1   
         46   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   587   .   C   .   588   .   N    .   588   .   CA   .   588   .   C     parsed_1acz   1   
         47   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   588   .   C   .   589   .   N    .   589   .   CA   .   589   .   C     parsed_1acz   1   
         48   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -40.0   .   .   592   .   C   .   593   .   N    .   593   .   CA   .   593   .   C     parsed_1acz   1   
         49   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   595   .   C   .   596   .   N    .   596   .   CA   .   596   .   C     parsed_1acz   1   
         50   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   596   .   C   .   597   .   N    .   597   .   CA   .   597   .   C     parsed_1acz   1   
         51   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   598   .   C   .   599   .   N    .   599   .   CA   .   599   .   C     parsed_1acz   1   
         52   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   608   .   C   .   609   .   N    .   609   .   CA   .   609   .   C     parsed_1acz   1   
         53   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   609   .   C   .   610   .   N    .   610   .   CA   .   610   .   C     parsed_1acz   1   
         54   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   610   .   C   .   611   .   N    .   611   .   CA   .   611   .   C     parsed_1acz   1   
         55   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   611   .   C   .   612   .   N    .   612   .   CA   .   612   .   C     parsed_1acz   1   
         56   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   612   .   C   .   613   .   N    .   613   .   CA   .   613   .   C     parsed_1acz   1   
         57   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   613   .   C   .   614   .   N    .   614   .   CA   .   614   .   C     parsed_1acz   1   
         58   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -160.0   -80.0   .   .   615   .   C   .   616   .   N    .   616   .   CA   .   616   .   C     parsed_1acz   1   
         59   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   520   .   N   .   520   .   CA   .   520   .   CB   .   520   .   CG    parsed_1acz   1   
         60   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   527   .   N   .   527   .   CA   .   527   .   CB   .   527   .   CG    parsed_1acz   1   
         61   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   529   .   N   .   529   .   CA   .   529   .   CB   .   529   .   CG    parsed_1acz   1   
         62   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   539   .   N   .   539   .   CA   .   539   .   CB   .   539   .   CG    parsed_1acz   1   
         63   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   544   .   N   .   544   .   CA   .   544   .   CB   .   544   .   CG    parsed_1acz   1   
         64   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   552   .   N   .   552   .   CA   .   552   .   CB   .   552   .   OG    parsed_1acz   1   
         65   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   554   .   N   .   554   .   CA   .   554   .   CB   .   554   .   CG    parsed_1acz   1   
         66   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   564   .   N   .   564   .   CA   .   564   .   CB   .   564   .   CG    parsed_1acz   1   
         67   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20.0   100.0   .   .   585   .   N   .   585   .   CA   .   585   .   CB   .   585   .   CG    parsed_1acz   1   
         68   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   595   .   N   .   595   .   CA   .   595   .   CB   .   595   .   CG    parsed_1acz   1   
         69   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100.0   -20.0   .   .   556   .   N   .   556   .   CA   .   556   .   CB   .   556   .   CG    parsed_1acz   1   
         70   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   515   .   N   .   515   .   CA   .   515   .   CB   .   515   .   CG1   parsed_1acz   1   
         71   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   517   .   N   .   517   .   CA   .   517   .   CB   .   517   .   CG1   parsed_1acz   1   
         72   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   534   .   N   .   534   .   CA   .   534   .   CB   .   534   .   CG1   parsed_1acz   1   
         73   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   565   .   N   .   565   .   CA   .   565   .   CB   .   565   .   CG1   parsed_1acz   1   
         74   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   567   .   N   .   567   .   CA   .   567   .   CB   .   567   .   CG1   parsed_1acz   1   
         75   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   588   .   N   .   588   .   CA   .   588   .   CB   .   588   .   CG1   parsed_1acz   1   
         76   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   600   .   N   .   600   .   CA   .   600   .   CB   .   600   .   CG1   parsed_1acz   1   
         77   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   611   .   N   .   611   .   CA   .   611   .   CB   .   611   .   CG1   parsed_1acz   1   
         78   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   513   .   N   .   513   .   CA   .   513   .   CB   .   513   .   OG1   parsed_1acz   1   
         79   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   525   .   N   .   525   .   CA   .   525   .   CB   .   525   .   OG1   parsed_1acz   1   
         80   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   526   .   N   .   526   .   CA   .   526   .   CB   .   526   .   OG1   parsed_1acz   1   
         81   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   545   .   N   .   545   .   CA   .   545   .   CB   .   545   .   OG1   parsed_1acz   1   
         82   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0    90.0   .   .   566   .   N   .   566   .   CA   .   566   .   CB   .   566   .   OG1   parsed_1acz   1   
         83   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   568   .   N   .   568   .   CA   .   568   .   CB   .   568   .   OG1   parsed_1acz   1   
         84   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   608   .   N   .   608   .   CA   .   608   .   CB   .   608   .   OG1   parsed_1acz   1   
         85   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   610   .   N   .   610   .   CA   .   610   .   CB   .   610   .   OG1   parsed_1acz   1   
         86   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   612   .   N   .   612   .   CA   .   612   .   CB   .   612   .   OG1   parsed_1acz   1   
         87   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   519   .   N   .   519   .   CA   .   519   .   CB   .   519   .   CG    parsed_1acz   1   
         88   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   521   .   N   .   521   .   CA   .   521   .   CB   .   521   .   CG    parsed_1acz   1   
         89   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100.0   -20.0   .   .   522   .   N   .   522   .   CA   .   522   .   CB   .   522   .   OG1   parsed_1acz   1   
         90   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   524   .   N   .   524   .   CA   .   524   .   CB   .   524   .   OG1   parsed_1acz   1   
         91   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   530   .   N   .   530   .   CA   .   530   .   CB   .   530   .   CG    parsed_1acz   1   
         92   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   542   .   N   .   542   .   CA   .   542   .   CB   .   542   .   CG    parsed_1acz   1   
         93   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     20.0   100.0   .   .   545   .   N   .   545   .   CA   .   545   .   CB   .   545   .   OG1   parsed_1acz   1   
         94   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   547   .   N   .   547   .   CA   .   547   .   CB   .   547   .   CG    parsed_1acz   1   
         95   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   551   .   N   .   551   .   CA   .   551   .   CB   .   551   .   CG    parsed_1acz   1   
         96   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   557   .   N   .   557   .   CA   .   557   .   CB   .   557   .   OG1   parsed_1acz   1   
         97   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   563   .   N   .   563   .   CA   .   563   .   CB   .   563   .   CG    parsed_1acz   1   
         98   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140.0   220.0   .   .   569   .   N   .   569   .   CA   .   569   .   CB   .   569   .   CG    parsed_1acz   1   
         99   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   575   .   N   .   575   .   CA   .   575   .   CB   .   575   .   CG    parsed_1acz   1   
        100   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100.0   -20.0   .   .   576   .   N   .   576   .   CA   .   576   .   CB   .   576   .   CG    parsed_1acz   1   
        101   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   577   .   N   .   577   .   CA   .   577   .   CB   .   577   .   CG    parsed_1acz   1   
        102   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   579   .   N   .   579   .   CA   .   579   .   CB   .   579   .   CG    parsed_1acz   1   
        103   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   581   .   N   .   581   .   CA   .   581   .   CB   .   581   .   CG    parsed_1acz   1   
        104   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   583   .   N   .   583   .   CA   .   583   .   CB   .   583   .   CG    parsed_1acz   1   
        105   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0   -30.0   .   .   590   .   N   .   590   .   CA   .   590   .   CB   .   590   .   CG    parsed_1acz   1   
        106   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    140.0   220.0   .   .   591   .   N   .   591   .   CA   .   591   .   CB   .   591   .   CG    parsed_1acz   1   
        107   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   592   .   N   .   592   .   CA   .   592   .   CB   .   592   .   OG    parsed_1acz   1   
        108   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0    90.0   .   .   597   .   N   .   597   .   CA   .   597   .   CB   .   597   .   CG    parsed_1acz   1   
        109   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    150.0   210.0   .   .   598   .   N   .   598   .   CA   .   598   .   CB   .   598   .   CG    parsed_1acz   1   
        110   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -100.0   -20.0   .   .   613   .   N   .   613   .   CA   .   613   .   CB   .   613   .   CG    parsed_1acz   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   
;
dihedral.tbl
for SBD/bCD complex

"!" = not used due to pk ol
"!!" = not measured/can't measure (ol); free SBD values in ( )

set message=off echo=off end
;
     1    1     8     2   parsed_1acz   1   
          2   
;
phi restraints----------------------------------------------OK 200696----------
J >= 8.0, -120 +/- 40
7.0 <= J < 8.0, -120 +/- 50
J <= 5.5, -65 +/- 25

!assign (resid 512 and name C)  (resid 513 and name N)
!       (resid 513 and name CA) (resid 513 and name C) 1.0 -65.0 25.0 2 !(T513) (2.45)
;
    10    1    17    88   parsed_1acz   1   
          3   "A514 10.3"                           19   73    19    83   parsed_1acz   1   
          4   "V515 9.5 (10.59) ol"                 21   73    21    93   parsed_1acz   1   
          5   "A516 >8.0"                           23   73    23    83   parsed_1acz   1   
          6   "V517 14.5"                           25   73    25    83   parsed_1acz   1   
          7   "T518 >8.0"                           27   73    27    84   parsed_1acz   1   
          8   "F519 10.8 (10.80) poor fit"          29   73    29   100   parsed_1acz   1   
          9   "D520 11.1"                           31   73    31    83   parsed_1acz   1   
         10   
;
L521 large, wk pk
assign (resid 521 and name C)  (resid 522 and name N)
(resid 522 and name CA) (resid 522 and name C) 1.0 -120.0 40.0 2 !T522 9.5 ol T568
;
    33   73    35    91   parsed_1acz   1   
         11   
;
A523 9.7
assign (resid 523 and name C)  (resid 524 and name N)
(resid 524 and name CA) (resid 524 and name C) 1.0 -65.0 25.0 2 !T524 (5.22) ol F575,T612
!assign (resid 529 and name C)  (resid 530 and name N)
!       (resid 530 and name CA) (resid 530 and name C) 1.0 -120.0 40.0 2 !N530 (10.63)
;
    37   73    41    88   parsed_1acz   1   
         12   "I531 lge,br (1.35)"                  43   73    43    92   parsed_1acz   1   
         13   "Y532 13.3 (11.20)"                   45   73    45    91   parsed_1acz   1   
         14   "L533 13.0 wk"                        47   73    47    86   parsed_1acz   1   
         15   "V534 11.7 (8.94)"                    49   73    49    90   parsed_1acz   1   
         16   "S536 9.3"                            51   73    51    82   parsed_1acz   1   
         17   "I537 8.9 (9.37)"                     53   73    53    89   parsed_1acz   1   
         18   "S538 2.4"                            55   72    55    81   parsed_1acz   1   
         19   
;
Q539 4.6 single value
assign (resid 539 and name C)  (resid 540 and name N)
(resid 540 and name CA) (resid 540 and name C) 1.0 -120.0 40.0 2 !L540 12.5 ol E573
assign (resid 540 and name C)  (resid 541 and name N)
(resid 541 and name CA) (resid 541 and name C) 1.0 maybe add later; G541 alpha_3.94ppm = 3.5Hz, alpha_3.65ppm = 8.4Hz
;
    57   72    61   126   parsed_1acz   1   
         20   "W543 7.5"                            63   73    63    82   parsed_1acz   1   
         21   "T545 4.2"                            65   72    65    81   parsed_1acz   1   
         22   "S546 3.3"                            67   72    67    81   parsed_1acz   1   
         23   "D547 11.3 (10.59)"                   69   73    69    91   parsed_1acz   1   
         24   "G548 4.6 & 2.5"                      71   72    71    87   parsed_1acz   1   
         25   "I549 12.6 (9.96)"                    73   73    73    90   parsed_1acz   1   
         26   "A550 2.5"                            75   72    75    81   parsed_1acz   1   
         27   "S552 11.3 (10.97)"                   77   73    77    91   parsed_1acz   1   
         28   "A553 9.6 (10.30)"                    79   73    79    90   parsed_1acz   1   
         29   
;
D554 4.9
!assign (resid 554 and name C)  (resid 555 and name N)
!       (resid 555 and name CA) (resid 555 and name C) 1.0 -120.0 40.0 2 !K555 (10.13)
;
    81   72    83    88   parsed_1acz   1   
         30   "T557 10.0 (8.44)"                    85   73    85    90   parsed_1acz   1   
         31   "S558 sml"                            87   72    87    81   parsed_1acz   1   
         32   
;
S559 8.6
!assign (resid 559 and name C)  (resid 560 and name N)
!       (resid 560 and name CA) (resid 560 and name C) 1.0 -120.0 40.0 2 !D560 (9.45)
!assign (resid 561 and name C)  (resid 562 and name N)
!       (resid 562 and name CA) (resid 562 and name C) 1.0 -120.0 40.0 2 !L562 (9.67)
!assign (resid 562 and name C)  (resid 563 and name N)
!       (resid 563 and name CA) (resid 563 and name C) 1.0 -120.0 40.0 2 !W563 (14.01)
;
    89   73    95    88   parsed_1acz   1   
         33   "Y564 11.5 single value"              97   73    97    96   parsed_1acz   1   
         34   "T566 large"                          99   73    99    84   parsed_1acz   1   
         35   "V567 11.4 (11.05)"                  101   73   101    91   parsed_1acz   1   
         36   "L569 13.8"                          103   73   103    83   parsed_1acz   1   
         37   "A571 large"                         105   73   105    84   parsed_1acz   1   
         38   "E573 11.0"                          107   73   107    83   parsed_1acz   1   
         39   "S574 10.4 (9.67)"                   109   73   109    90   parsed_1acz   1   
         40   "F575 9.4"                           111   73   111    82   parsed_1acz   1   
         41   "E576 large single value"            113   73   113    97   parsed_1acz   1   
         42   "Y577 10.0 (8.61)"                   115   73   115    90   parsed_1acz   1   
         43   "R581 12.2 (12.12)"                  117   73   117    91   parsed_1acz   1   
         44   "I582 12.0"                          119   73   119    83   parsed_1acz   1   
         45   "S584 1.6"                           121   72   121    81   parsed_1acz   1   
         46   
;
D585 10.2
!assign (resid 585 and name C)  (resid 586 and name N)
!       (resid 586 and name CA) (resid 586 and name C) 1.0 -65.0 25.0 2 !D586 (3.38)
;
   123   73   125    86   parsed_1acz   1   
         47   "S587 7.4 (7.67)"                    127   73   127    89   parsed_1acz   1   
         48   "V588 large (10.80)"                 129   73   129    92   parsed_1acz   1   
         49   
;
E589 12.9 (10.46) poor fit
!assign (resid 589 and name C)  (resid 590 and name N)
!       (resid 590 and name CA) (resid 590 and name C) 1.0 -120.0 40.0 2 !W590 (8.44)
;
   131   73   133    87   parsed_1acz   1   
         50   "D593 3.9 (4.39)"                    135   72   135    88   parsed_1acz   1   
         51   "R596 9.8"                           137   73   137    82   parsed_1acz   1   
         52   "E597 10.8"                          139   73   139    83   parsed_1acz   1   
         53   
;
T599 8.3 (9.29)
!assign (resid 599 and name C)  (resid 600 and name N)
!       (resid 600 and name CA) (resid 600 and name C) 1.0 -65.0 25.0 2 !V600 (1.86)
!assign (resid 607 and name C)  (resid 608 and name N)
!       (resid 608 and name CA) (resid 608 and name C) 1.0 -120.0 40.0 2 !T608 (12.49)
;
   141   73   145    88   parsed_1acz   1   
         54   "A609 12.4"                          147   73   147    83   parsed_1acz   1   
         55   "T610 12.7"                          149   73   149    83   parsed_1acz   1   
         56   "V611 13.1"                          151   73   151    83   parsed_1acz   1   
         57   "T612 9.5 (11.65)"                   153   73   153    90   parsed_1acz   1   
         58   "D613 12.2 (9.62)"                   155   73   155    90   parsed_1acz   1   
         59   "T614 12.9"                          157   73   157    83   parsed_1acz   1   
         60   
;
R616 9.2

chi1 restraints beta-methylenes single predominant rotamers---------------OK 240696----
;
   159   73   162     2   parsed_1acz   1   
         61    D520                                164   73   164    78   parsed_1acz   1   
         62    Y527                                166   73   166    78   parsed_1acz   1   
         63    E529                                168   72   168    77   parsed_1acz   1   
         64    Q539                                170   73   170    78   parsed_1acz   1   
         65    E544                                172   73   172    78   parsed_1acz   1   
         66    S552                                174   73   174    78   parsed_1acz   1   
         67    D554                                176   72   176    77   parsed_1acz   1   
         68    Y564                                178   72   178    77   parsed_1acz   1   
         69    D585                                180   72   180    77   parsed_1acz   1   
         70   
;
N595

chi1 beta-methylenes 60 deg rotamer only can be excluded (not SS assigned)--OK 240696-

assign (resid 556 and name N)  (resid 556 and name CA)
(resid 556 and name CB) (resid 556 and name CG) 1.0 -120.0 90.0 2 !Y556
after prelim calc, above dihedral converged so now constrain to following (171096)------
;
   182   72   188    90   parsed_1acz   1   
         71   
;
Y556

chi1 valines---------------------------------------------------OK 210696--------------
;
   190   73   193     2   parsed_1acz   1   
         72   "g1=0.36, g2=0.73"                   195   74   195    91   parsed_1acz   1   
         73   "g1=-0.12, g2=0.92"                  197   74   197    92   parsed_1acz   1   
         74   "g1=0.82, g2=0.69"                   199   73   199    90   parsed_1acz   1   
         75   "g1=0.74, g2=1.00"                   201   73   201    90   parsed_1acz   1   
         76   "gg'=0.79,0.80 (not SS assigned)"    203   74   203   106   parsed_1acz   1   
         77   "g1=0.35, g2=0.73"                   205   74   205    91   parsed_1acz   1   
         78   "g1=0.93, g2=1.25"                   207   74   207    91   parsed_1acz   1   
         79   
;
g1=0.63, g2=-0.29

chi1 threonines----------------------------------------------OK 210696--------------
;
   209   74   212     2   parsed_1acz   1   
         80    NOEs                                214   73   214    78   parsed_1acz   1   
         81   "NOEs & pk shape"                    216   74   216    90   parsed_1acz   1   
         82    NOEs                                218   74   218    79   parsed_1acz   1   
         83   "NOEs & pk shape"                    220   73   220    89   parsed_1acz   1   
         84   "60/-60, NOEs"                       222   72   222    85   parsed_1acz   1   
         85    NOEs                                224   73   224    78   parsed_1acz   1   
         86    NOEs                                226   73   226    78   parsed_1acz   1   
         87    NOEs                                228   73   228    78   parsed_1acz   1   
         88   
;
NOEs

chi1 constraints added after preliminary calculation---------OK 171096-------------
where >=70% converge to (chi1 +/- 30) ==> use chi1 +/- 30 deg
where >=70% converge to (chi1 +/- 35) ==> use chi1 +/- 40 deg
*chi1 constraints added after calculation--------------------OK 221096------------
**chi1 constraints added after calculation--------------------OK 281096------------
***chi1 constraints added after calculation--------------------OK 161196------------
;
   230   73   238     2   parsed_1acz   1   
         89    F519                                240   73   240    78   parsed_1acz   1   
         90    L521                                242   73   242    78   parsed_1acz   1   
         91    T522**                              244   74   244    81   parsed_1acz   1   
         92    T524***                             246   74   246    82   parsed_1acz   1   
         93    N530                                248   73   248    78   parsed_1acz   1   
         94    D542**                              250   73   250    80   parsed_1acz   1   
         95    T545                                252   73   252    78   parsed_1acz   1   
         96    D547                                254   73   254    78   parsed_1acz   1   
         97    L551                                256   73   256    78   parsed_1acz   1   
         98    T557*                               258   74   258    80   parsed_1acz   1   
         99    W563                                260   73   260    78   parsed_1acz   1   
        100    L569                                262   73   262    78   parsed_1acz   1   
        101    F575                                264   73   264    78   parsed_1acz   1   
        102    E576*                               266   73   266    79   parsed_1acz   1   
        103    Y577*                               268   73   268    79   parsed_1acz   1   
        104    F579                                270   73   270    78   parsed_1acz   1   
        105    R581***                             272   73   272    81   parsed_1acz   1   
        106    E583**                              274   73   274    80   parsed_1acz   1   
        107    W590                                276   73   276    78   parsed_1acz   1   
        108    E591*                               278   73   278    79   parsed_1acz   1   
        109    S592***                             280   73   280    81   parsed_1acz   1   
        110    E597                                282   72   282    77   parsed_1acz   1   
        111    Y598                                284   73   284    78   parsed_1acz   1   
        112   
;
D613

chi2 leucine--------------------------------------------------------------------

chi2 aromatics-------------------------------------------------------
assign (resid 43 and name ca)  (resid 43 and name cb)
(resid 43 and name cg) (resid 43 and name cd1) 1.0 90.0 35.0 2
chi2 leucine---------------------------------------------------------
assign (resid 12 and name ca) (resid 12 and name cb)
(resid 12 and name cg) (resid 12 and name cd1) 1.0 60.0 40.0 2
chi2 Glu---------------------------------------------------------------
assign (resid 27 and name ca) (resid 27 and name cb)
(resid 27 and name cg) (resid 27 and name cd) 1.0 180.0 40.0 2
chi2 ile-------------------------------------------------------------
assign (resid 6 and name ca) (resid 6 and name cb)
(resid 6 and name cg1) (resid 6 and name cd1) 1.0 180.0 40.0 2
chi2 asp--------------------------------------------------------------
assign (resid 46 and name ca) (resid 46 and name cb)
(resid 46 and name cg) (resid 46 and name od1) 1.0 180.0 30.0 2
;
   286   73   304    72   parsed_1acz   1   
    stop_


    loop_
        _TA_constraint_parse_err.ID 
        _TA_constraint_parse_err.Content 
        _TA_constraint_parse_err.Begin_line 
        _TA_constraint_parse_err.Begin_column 
        _TA_constraint_parse_err.End_line 
        _TA_constraint_parse_err.End_column 
        _TA_constraint_parse_err.Entry_ID 
        _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 

        1   "restraints dihedral reset"    9   1   9   25   parsed_1acz   1   
    stop_

save_





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