NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| 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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