remarks To be called after reading molecular structure and coordinates
{* Turn on the energy flag for positional ncs restraints.*}
flags
include ncs
end
{* Restrain only those residues not in lattice contacts.*}
ncs restraints
group
equi (segid 1 and not hydrogen and not (resid 58:66 or resid 90:94
or resid 127:129 or resid 156:165 or resid 325:328) )
equi (segid 3 and not hydrogen and not (resid 58:66 or resid 90:94
or resid 127:129 or resid 156:165 or resid 325:328) )
equi (segid 5 and not hydrogen and not (resid 58:66 or resid 90:94
or resid 127:129 or resid 156:165 or resid 325:328) )
weight-ncs=300.
sigb=1.0
end
group
equi (segid 2 and not hydrogen and not (resid 10:12 or resid 26:28))
equi (segid 4 and not hydrogen and not (resid 10:12 or resid 26:28))
equi (segid 6 and not hydrogen and not (resid 10:12 or resid 26:28))
{* Put looser restraints on the second group.*}
weight-ncs=200.
sigb=1.5
end
? {*Print the NCS relations when starting.*}
end
Xplor-NIH 2013-06-06