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
51306 2k69 15860 cing 2-parsed STAR dihedral angle 27


data_2k69_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2k69 
    _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_2k69   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2k69 
    _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   2k69   "Master copy"    parsed_2k69   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2k69 
    _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   2k69.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"      0   parsed_2k69   1   
        1   2k69.mr   .   .    XPLOR/CNS     2    distance                  NOE                 simple             411   parsed_2k69   1   
        1   2k69.mr   .   .    XPLOR/CNS     3    distance                 "hydrogen bond"      simple              28   parsed_2k69   1   
        1   2k69.mr   .   .    XPLOR/CNS     4   "dihedral angle"          "Not applicable"    "Not applicable"     27   parsed_2k69   1   
        1   2k69.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_2k69   1   
    stop_

save_


save_CNS/XPLOR_dihedral_4
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_2k69 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            4 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     30.0      90.0    .   .   $1    .   O5'   .   $1    .   C5'   .   $1    .   C4'   .   $1    .   C3'   parsed_2k69   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -90.0     -30.0    .   .   $b    .   O3'   .   $1    .   P     .   $1    .   O5'   .   $1    .   C5'   parsed_2k69   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -210.0    -150.0    .   .   $1    .   P     .   $1    .   O5'   .   $1    .   C5'   .   $1    .   C4'   parsed_2k69   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -120.0     -60.0    .   .   $1    .   C3'   .   $1    .   O3'   .   $a    .   P     .   $a    .   O5'   parsed_2k69   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -50.0      10.0    .   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   parsed_2k69   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .      3.0      63.0    .   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   parsed_2k69   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -52.0       8.0    .   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   parsed_2k69   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -26.0      34.0    .   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   parsed_2k69   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -14.0      46.0    .   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   parsed_2k69   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     40.0      80.0    .   .   $1    .   O5'   .   $1    .   C5'   .   $1    .   C4'   .   $1    .   C3'   parsed_2k69   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -80.0     -40.0    .   .   $b    .   O3'   .   $1    .   P     .   $1    .   O5'   .   $1    .   C5'   parsed_2k69   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -200.0    -160.0    .   .   $1    .   P     .   $1    .   O5'   .   $1    .   C5'   .   $1    .   C4'   parsed_2k69   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -110.0     -70.0    .   .   $1    .   C3'   .   $1    .   O3'   .   $a    .   P     .   $a    .   O5'   parsed_2k69   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -40.0       0.0    .   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   parsed_2k69   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     13.0      53.0    .   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   parsed_2k69   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -42.0      -2.0    .   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   parsed_2k69   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -16.0      24.0    .   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   parsed_2k69   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     -4.0      36.0    .   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   parsed_2k69   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -50.0      10.0    .   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   parsed_2k69   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .      3.0      63.0    .   .   $1    .   o4'   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   parsed_2k69   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -52.0       8.0    .   .   $1    .   c1'   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   parsed_2k69   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -26.0      34.0    .   .   $1    .   c2'   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   parsed_2k69   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -14.0      46.0    .   .   $1    .   c3'   .   $1    .   c4'   .   $1    .   o4'   .   $1    .   c1'   parsed_2k69   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -140.0    -100.0    .   .   $1    .   O4'   .   $1    .   C1'   .   $1    .   N9    .   $1    .   C4    parsed_2k69   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -150.0     -90.0    .   .   $1    .   O4'   .   $1    .   C1'   .   $1    .   N9    .   $1    .   C4    parsed_2k69   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -140.00   -100.00   .   .   $1    .   O4'   .   $1    .   C1'   .   $1    .   N1    .   $1    .   C2    parsed_2k69   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -150.00    -90.00   .   .   $1    .   O4'   .   $1    .   C1'   .   $1    .   N1    .   $1    .   C2    parsed_2k69   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    angles                                         1    1     1    1   parsed_2k69   1   
         2    ====>                                          8    1     8    1   parsed_2k69   1   
         3   "* Select nucleotides to be restrained. *"      8   36     8   36   parsed_2k69   1   
         4   "* gamma *"                                    20   63    20   63   parsed_2k69   1   
         5   "* alpha *"                                    25   64    25   64   parsed_2k69   1   
         6   "* beta *"                                     30   65    30   65   parsed_2k69   1   
         7   "* zeta *"                                     35   65    35   65   parsed_2k69   1   
         8   "* nu0 *"                                      40   66    40   66   parsed_2k69   1   
         9   "* nu1 *"                                      45   65    45   65   parsed_2k69   1   
        10   "* nu2 *"                                      50   65    50   65   parsed_2k69   1   
        11   "* nu3 *"                                      55   65    55   65   parsed_2k69   1   
        12   "* nu4 *"                                      60   65    60   65   parsed_2k69   1   
        13    ====>                                         67    1    67    1   parsed_2k69   1   
        14   "* Select nucleotides to be restrained. *"     67   36    67   36   parsed_2k69   1   
        15   "* gamma *"                                    79   63    79   63   parsed_2k69   1   
        16   "* alpha *"                                    84   64    84   64   parsed_2k69   1   
        17   "* beta *"                                     89   65    89   65   parsed_2k69   1   
        18   "* zeta *"                                     94   65    94   65   parsed_2k69   1   
        19   "* nu0 *"                                      99   66    99   66   parsed_2k69   1   
        20   "* nu1 *"                                     104   65   104   65   parsed_2k69   1   
        21   "* nu2 *"                                     109   65   109   65   parsed_2k69   1   
        22   "* nu3 *"                                     114   65   114   65   parsed_2k69   1   
        23   "* nu4 *"                                     119   65   119   65   parsed_2k69   1   
        24    ====>                                        127    1   127    1   parsed_2k69   1   
        25   "* Select nucleotides to be restrained. *"    127   36   127   36   parsed_2k69   1   
        26   "* nu0 *"                                     139   66   139   66   parsed_2k69   1   
        27   "* nu1 *"                                     144   65   144   65   parsed_2k69   1   
        28   "* nu2 *"                                     149   65   149   65   parsed_2k69   1   
        29   "* nu3 *"                                     154   65   154   65   parsed_2k69   1   
        30   "* nu4 *"                                     159   65   159   65   parsed_2k69   1   
        31    ====>                                        169    1   169    1   parsed_2k69   1   
        32   "* Select purines to be restrained. *"        169   36   169   36   parsed_2k69   1   
        33   "* chi *"                                     177   64   177   64   parsed_2k69   1   
        34    ====>                                        183    1   183    1   parsed_2k69   1   
        35   "* Select purines to be restrained. *"        183   36   183   36   parsed_2k69   1   
        36   "* chi *"                                     191   64   191   64   parsed_2k69   1   
        37    ====>                                        198    1   198    1   parsed_2k69   1   
        38   "* Select pyrimidines to be restrained. *"    198   36   198   36   parsed_2k69   1   
        39   "* chi *"                                     206   65   206   65   parsed_2k69   1   
        40    ====>                                        212    1   212    1   parsed_2k69   1   
        41   "* Select pyrimidines to be restrained. *"    212   36   212   36   parsed_2k69   1   
        42   "* chi *"                                     220   65   220   65   parsed_2k69   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
           nassign=1000

  for $1 in (

{====>}                            {* Select nucleotides to be restrained. *}

 1 7 11 17
            ) loop dihe

     evaluate($a=$1+1)
     evaluate($b=$1-1)
;
     3   1    14   22   parsed_2k69   1   
        2   
;
end loop dihe

  for $1 in (

{====>}                            {* Select nucleotides to be restrained. *}

 2 3 4 5 6 12 13 14 15 16
            ) loop dihe

     evaluate($a=$1+1)
     evaluate($b=$1-1)
;
    63   2    73   22   parsed_2k69   1   
        3   
;
end loop dihe


 for $1 in (

{====>}                            {* Select nucleotides to be restrained. *}

 8 9 10
            ) loop dihe

     evaluate($a=$1+1)
     evaluate($b=$1-1)
;
   122   2   133   22   parsed_2k69   1   
        4   
;
end loop dihe


  for $1 in (

{====>}                            {* Select purines to be restrained. *}

 3 4 12 13 16
            ) loop dihe
;
   164   2   172   23   parsed_2k69   1   
        5   
;
end loop dihe

  for $1 in (

{====>}                            {* Select purines to be restrained. *}

 11 17
            ) loop dihe
;
   179   1   186   23   parsed_2k69   1   
        6   
;
end loop dihe


 for $1 in (

{====>}                            {* Select pyrimidines to be restrained. *}

 2 5 6 14 15
            ) loop dihe
;
   193   1   201   23   parsed_2k69   1   
        7   
;
end loop dihe

 for $1 in (

{====>}                            {* Select pyrimidines to be restrained. *}

 1 7
            ) loop dihe
;
   208   1   215   23   parsed_2k69   1   
        8   
;
end loop dihe

  scale=20.0

end
;
   222   1   226    3   parsed_2k69   1   
    stop_

save_





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