> I edited the pdb file,but another problem appeared. it reads like this:
> > mol = loadpdb wt1mg_water.pdb
> Loading PDB file: ./wt1mg_water.pdb
> Created a new atom named: H within residue: .R<NCYS 1>
> ...
> The file contained 1 atoms not in residue templates
> ...
> FATAL: Atom .R<NCYS 1>.A<H 14> does not have a type.
So you have an atom called H that doesn't agree with the template.
Easiest approach is to delete it and try again - leap will add it
if it exists under another name.
Bill
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Received on Tue May 04 2010 - 10:30:03 PDT
