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
	642874	6fy7	34245	cing	1-original	2	XPLOR/CNS	dihedral angle

!-----------------------------------------------------------------------------------

{angles_for sugar puckering}                               

restraints dihedral
           nassign=1000

  for $1 in (

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

 1 2 3 5 6 7 8 9 10 12 13 14 15 16 17 19 20 21 22 23 24 26 27 28
            ) 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' ) 50.0  -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' ) 50.0  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' ) 50.0   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' ) 50.0  140.0 25.0 2 {* delta *}

           assign  ( resid $1 and name c4' )
                   ( resid $1 and name c3' )
                   ( resid $1 and name o3' )
                   ( resid $a and name P )   50.0 -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' ) 50.0  -85.0 20.0 2 {* zeta *}


 end loop dihe



  for $1 in (

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

 2 7 9 10 12 14 16 21 23 24 26 28
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N9 )
                   ( resid $1 and name C4 ) 50.0 -120.0 20.0 2 {* chi *}

end loop dihe


 for $1 in (

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

 1 3 5 6 8 13 15 17 19 20 22 27 
            ) loop dihe

           assign  ( resid $1 and name O4' )
                   ( resid $1 and name C1' )
                   ( resid $1 and name N1 )
                   ( resid $1 and name C2 ) 50.0 -120.00 20.0 2 {* chi *}

end loop dihe

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