NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type
25094 2k69 15860 cing 1-original 3 XPLOR/CNS dihedral angle


{angles}

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)


           assign  ( resid $1 and name O5' )
                   ( resid $1 and name C5' )
                   ( resid $1 and name C4' )
                   ( resid $1 and name C3' ) 30.0 60.0 30.0 2 {* gamma *}

    assign  ( resid $b and name O3' )
                   ( resid $1 and name P )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' ) 30.0 -60.0 30.0 2 {* alpha *}

    assign  ( resid $1 and name P )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' )
                   ( resid $1 and name C4' ) 30.0 -180.0 30.0 2 {* beta *}

    assign  ( resid $1 and name C3' )
                   ( resid $1 and name O3' )
                   ( resid $a and name P )
                   ( resid $a and name O5' ) 30.0 -90.0 30.0 2  {* zeta *}

           assign  ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' ) 30.0  -20.0 30.0 2  {* nu0 *}

    assign  ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' ) 30.0  33.0 30.0 2  {* nu1 *}
    
    assign  ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' ) 30.0 -22.0 30.0 2  {* nu2 *}

           assign  ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' ) 30.0   4.0 30.0 2  {* nu3 *}

    assign  ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' ) 30.0  16.0 30.0 2  {* nu4 *}


 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)


           assign  ( resid $1 and name O5' )
                   ( resid $1 and name C5' )
                   ( resid $1 and name C4' )
                   ( resid $1 and name C3' ) 20.0 60.0 20.0 2 {* gamma *}

    assign  ( resid $b and name O3' )
                   ( resid $1 and name P )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' ) 20.0 -60.0 20.0 2 {* alpha *}

    assign  ( resid $1 and name P )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' )
                   ( resid $1 and name C4' ) 20.0 -180.0 20.0 2 {* beta *}

    assign  ( resid $1 and name C3' )
                   ( resid $1 and name O3' )
                   ( resid $a and name P )
                   ( resid $a and name O5' ) 20.0 -90.0 20.0 2  {* zeta *}

           assign  ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' ) 20.0  -20.0 20.0 2  {* nu0 *}

    assign  ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' ) 20.0  33.0 20.0 2  {* nu1 *}
    
    assign  ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' ) 20.0 -22.0 20.0 2  {* nu2 *}

           assign  ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' ) 20.0   4.0 20.0 2  {* nu3 *}

    assign  ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' ) 20.0  16.0 20.0 2  {* nu4 *}


 end loop dihe


 for $1 in (

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

 8 9 10
            ) loop dihe

     evaluate($a=$1+1)
     evaluate($b=$1-1)


           assign  ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' ) 30.0  -20.0 30.0 2  {* nu0 *}

    assign  ( resid $1 and name o4' )
                   ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' ) 30.0  33.0 30.0 2  {* nu1 *}
    
    assign  ( resid $1 and name c1' )
                   ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' ) 30.0 -22.0 30.0 2  {* nu2 *}

           assign  ( resid $1 and name c2' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' ) 30.0   4.0 30.0 2  {* nu3 *}

    assign  ( resid $1 and name c3' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name o4' )
                   ( resid $1 and name c1' ) 30.0  16.0 30.0 2  {* nu4 *}




 end loop dihe


  for $1 in (

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

 3 4 12 13 16
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N9 )
                   ( resid $1 and name C4 ) 20.0 -120.0 20.0 2 {* chi *}

end loop dihe

  for $1 in (

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

 11 17
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N9 )
                   ( resid $1 and name C4 ) 30.0 -120.0 30.0 2 {* chi *}

end loop dihe


 for $1 in (

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

 2 5 6 14 15
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N1 )
                   ( resid $1 and name C2 ) 20.0 -120.00 20.0 2 {* chi *}

end loop dihe

 for $1 in (

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

 1 7
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N1 )
                   ( resid $1 and name C2 ) 30.0 -120.00 30.0 2 {* chi *}

end loop dihe

  scale=20.0

end




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