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 |
|
|
572096 |
2miy   |
19698 | cing | 1-original | 4 | XPLOR/CNS | dihedral angle |
set message=on echo=on end
for $nchir in (1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16) loop chiral
restraints dihedral
scale= 1.0
assign
(resid $nchir and name O4' )
(resid $nchir and ((resname CYT and name N1)
or (resname URI and name N1)
or (resname GUA and name N9)
or (resname ADE and name N9)
) )
(resid $nchir and name C2' )
(resid $nchir and name H1' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C1' )
(resid $nchir and name C3' )
(resid $nchir and name O2' ) {changed from H2'' for use on ribose--jem}
(resid $nchir and name H2' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C2' )
(resid $nchir and name C4' )
(resid $nchir and name O3' )
(resid $nchir and name H3' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C3' )
(resid $nchir and name C5' )
(resid $nchir and name O4' )
(resid $nchir and name H4' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C4' )
(resid $nchir and name O5' )
(resid $nchir and name H5'' )
(resid $nchir and name H5' ) 3.0 70.0 20.0 2
end
end loop chiral
for $nchir in (17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32) loop chiral
restraints dihedral
scale= 1.0
assign
(resid $nchir and name O4' )
(resid $nchir and ((resname CYT and name N1)
or (resname URI and name N1)
or (resname GUA and name N9)
or (resname ADE and name N9)
) )
(resid $nchir and name C2' )
(resid $nchir and name H1' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C1' )
(resid $nchir and name C3' )
(resid $nchir and name O2' ) {changed from H2'' for use on ribose--jem}
(resid $nchir and name H2' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C2' )
(resid $nchir and name C4' )
(resid $nchir and name O3' )
(resid $nchir and name H3' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C3' )
(resid $nchir and name C5' )
(resid $nchir and name O4' )
(resid $nchir and name H4' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C4' )
(resid $nchir and name O5' )
(resid $nchir and name H5'' )
(resid $nchir and name H5' ) 3.0 70.0 20.0 2
end
end loop chiral
for $nchir in (33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48) loop chiral
restraints dihedral
scale= 1.0
assign
(resid $nchir and name O4' )
(resid $nchir and ((resname CYT and name N1)
or (resname URI and name N1)
or (resname GUA and name N9)
or (resname ADE and name N9)
) )
(resid $nchir and name C2' )
(resid $nchir and name H1' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C1' )
(resid $nchir and name C3' )
(resid $nchir and name O2' ) {changed from H2'' for use on ribose--jem}
(resid $nchir and name H2' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C2' )
(resid $nchir and name C4' )
(resid $nchir and name O3' )
(resid $nchir and name H3' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C3' )
(resid $nchir and name C5' )
(resid $nchir and name O4' )
(resid $nchir and name H4' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C4' )
(resid $nchir and name O5' )
(resid $nchir and name H5'' )
(resid $nchir and name H5' ) 3.0 70.0 20.0 2
end
end loop chiral
for $nchir in (49 50 51 52 53 54 55 56 57 58) loop chiral
restraints dihedral
scale= 1.0
assign
(resid $nchir and name O4' )
(resid $nchir and ((resname CYT and name N1)
or (resname URI and name N1)
or (resname GUA and name N9)
or (resname ADE and name N9)
) )
(resid $nchir and name C2' )
(resid $nchir and name H1' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C1' )
(resid $nchir and name C3' )
(resid $nchir and name O2' ) {changed from H2'' for use on ribose--jem}
(resid $nchir and name H2' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C2' )
(resid $nchir and name C4' )
(resid $nchir and name O3' )
(resid $nchir and name H3' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C3' )
(resid $nchir and name C5' )
(resid $nchir and name O4' )
(resid $nchir and name H4' ) 3.0 70.0 20.0 2
assign
(resid $nchir and name C4' )
(resid $nchir and name O5' )
(resid $nchir and name H5'' )
(resid $nchir and name H5' ) 3.0 70.0 20.0 2
end
end loop chiral
!{* keep Gua amino groups flat *}
for $namin in (-1 4 5 7 12 26 37 39 40 47 53 54 56 59) loop amino
restraints dihedral
scale= 1.0
assign
(resid $namin and name H21 )
(resid $namin and name N2 )
(resid $namin and name C2 )
(resid $namin and name N1 ) 3.0 0.0 3.0 2
assign
(resid $namin and name H22 )
(resid $namin and name N2 )
(resid $namin and name C2 )
(resid $namin and name N3 ) 3.0 0.0 3.0 2
end
end loop amino
!{* keep cytosine amino flat *}
for $namin2 in (1 8 13 20 22 23 27 34 36 38 45 46 48 49) loop amino2
restraints dihedral
scale= 1.0
assign
(resid $namin2 and name H41)
(resid $namin2 and name N4 )
(resid $namin2 and name C4 )
(resid $namin2 and name N3 ) 3.0 0.0 3.0 2
assign
(resid $namin2 and name H42)
(resid $namin2 and name N4 )
(resid $namin2 and name C4 )
(resid $namin2 and name C5 ) 3.0 0.0 3.0 2
end
end loop amino2
!{* keep adenine amino flat *}
for $namin3 in (11 21 24 25 28 30 33 35 41 43 44 50 51 52 55 57 58) loop amino3
restraints dihedral
scale= 1.0
assign
(resid $namin3 and name H61)
(resid $namin3 and name N6 )
(resid $namin3 and name C6 )
(resid $namin3 and name N1 ) 3.0 0.0 3.0 2
assign
(resid $namin3 and name H62)
(resid $namin3 and name N6 )
(resid $namin3 and name C6 )
(resid $namin3 and name C5 ) 3.0 0.0 3.0 2
end
end loop amino3
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