There should be something like:
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MAN-b-D O1 C1 single 1.410 0.020
MAN-b-D C2 C1 single 1.524 0.020
MAN-b-D O2 C2 single 1.410 0.020
the last value is for sigma. LArger sigma smaller weight. the same is
true for angles etc.
Garib
On 30 Jul 2008, at 16:38, Sangeetha Vedula wrote:
I am looking at my ligand library file that ProDRG generated. I do
not see any column id that indicates that it is a restraints weight
or such. Could you tell me exactly which one I should edit?
Thanks,
