NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	program	type
	281696	2ke8	cing	1-original	1	XPLOR/CNS	dihedral angle

{angles}

restraints dihedral
           nassign=1000

  for $1 in (

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

 1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 29 30 31 32 33 34
            ) loop dihe

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


    assign  ( resid $b and name O3' )
                   ( resid $1 and name P )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' ) 20.0  -70.0 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 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 $1 and name c5' )
                   ( resid $1 and name c4' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name o3' ) 30.0  140.0 30.0 2 {* delta *}

           assign  ( resid $1 and name c4' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name o3' )
                   ( resid $a and name P )   20.0 -170.0 20.0 2 {* epsilon *}

    assign  ( resid $1 and name C3' )
                   ( resid $1 and name O3' )
                   ( resid $a and name P )
                   ( resid $a and name O5' ) 20.0  -85.0 20.0 2 {* zeta *}


 end loop dihe

  for $1 in (

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

 8 9 10 25 26 27
            ) loop dihe

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


    assign  ( resid $b and name O3' )
                   ( resid $1 and name P   )
                   ( resid $1 and name O5' )
                   ( resid $1 and name C5' ) 20.0  -70.0 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 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 $1 and name c4' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name o3' )
                   ( resid $a and name P   ) 20.0 -170.0 20.0 2 {* epsilon *}

    assign  ( resid $1 and name C3' )
                   ( resid $1 and name O3' )
                   ( resid $a and name P   )
                   ( resid $a and name O5' ) 20.0  -85.0 20.0 2 {* zeta *}


 end loop dihe


  for $1 in (

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

 3 4 11 12 13 16 17 20 21 28 29 30 33 34
            ) 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 pyrimidines to be restrained. *}

 1 2 5 6 7 14 15 18 19 22 23 24 31 32
            ) 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


  scale=20.0

end{H-BOND}

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