Hi CJ--
> I'm a newer user who's been attempting a refinement of a crystal structure of
> a protein using backbone chemical shifts and amide RDCs. I've had some success
> in getting the calculations to work using RDCs and backbone dihedral angle
> restraints predicted from TALOS, but I encountered an odd error when using
> trying to use the chemical shifts themselves as restraints via sparta. Here's
> a snippit of what I did.
>
> from spartaPotTools import create_SpartaPot
> cs = create_SpartaPot(name="cs", filename="shifts.txt", format="talos")
> potList.append(cs)
>
> When xplor hits the second line in that block of code, I get the following
> error:
>
> SystemError: xplor-nih error: error reading restraint: selection resid 10 and
> name C must select one or two atoms
>
To me, this indicates that the restraint was read, but that there is
no atom named "C" in residue number 10. You might place this line
immediately before the above block to see it this is the case:
print( len(AtomSel("resid 10 and name C")) )
Also, please double-check your input PDB file, to make certain that
atom is present.
Please check back if you continue to have problems.
best regards--
Charles
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