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	subtype
	9029	1na2	5632	cing	1-original	1	unknown	stereochemistry	chirality

{* The following dihedral constraints enforce the correct chirality on
   deoxyribose ring atoms. The four ligand atoms in each case are selected
   in a way that the improper dihedral angle is always around +70 deg for
   the correct configuration. The target values get loose bounds of +/- 50 deg.
   Violations are sanctioned with the very high force constant of 500.0
*}

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 17 18 19 20 21 22 23 24 25 26 27 28 29 30) 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

 

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