Hi
I am trying to dock an protein and peptide. When I had the basic version I docked without restraints (only active/passive) and it worked.
but when I was upgraded to GURU and used restraints, the docking score became -1.2 and in the PDB file I see them very far apart.
What can cause this?
project ID 226078
Thx!
Wrong restraints?
How did you create those? Did you specify the correct chainIDs?
I found them using NOESY spectrum,
example for a restraint I used is
assign(segid A and resid 24 and name HD)(segid B and resid 3 and name HG*) 3.5 2.0 2.5
and I used the correct chain ID, any ideas?
thx!
By default all non polar hydrogens are deleted… 
You can turn off that option in the distance restraint menu
And make sure the naming of your protons in that case correspond to the naming used by HADDOCK.