The following example shows how to set up the 3D NOE-NOE function for refinement. For further reading, the reader is referred to Habazettl et al. (1992a, 1992b) and Bernstein et al. (1992).
noe {* Read NOE restraints.*}
reset
nrestraints = 1000 {* Allocate space for NOEs.*}
ceiling = 100 {* Maximum energy constant that is allowed.*}
class noenoe
{* The following is a partial list of the NOE-NOE intensity table. *}
{* Note that all entries come in pairs; only the first three reals *}
{* of each pair are important. *}
assign (resid 23 and name hd1#)(resid 29 and name ha1) 0.251 0.23 0.543
assign (resid 29 and name ha1 ) (resid 23 and name hn) 0 0 0
assign (resid 29 and name ha1) (resid 28 and name ha) 0.251 0.178 0.543
assign (resid 28 and name ha) (resid 29 and name hn) 0 0 0
assign (resid 29 and name ha2) (resid 28 and name ha) 0.501 0.35 1.08
assign (resid 28 and name ha) (resid 29 and name hn) 0 0 0
averaging noenoe cent
potential noenoe 3dpo
scale noenoe 50. {* This is the energy constant. *}
rswitch noenoe 0.000002801 {* This scales the observed intensities.*}
ncount noenoe 2
end