Hello Adedolapo--
> if fastaSEQ:
> basename = os.path.splitext(fastaSEQ)[0]
> if not os.path.exists(f"{basename}_extended.pdb"):
> # generate PSF data from sequence and initialize the correct
> parameters
> from psfGen import seqToPSF
> seqToPSF(fastaSEQ)
> seqToPSF("TM+3",startResid=90)
>
> However, instead of the error I got with the TM atom, I am now getting this:
> SystemError: xplor-nih error: error reading restraint: selection
> string resid 2 and name H selects no atoms
Xplor-NIH follows NMR atom naming conventions where the backbone amide
proton is named HN. You have two options:
1) rename atoms in your restraint files.
-- or --
2) sandwich the sections of your Xplor-NIH .py script with these
lines:
#before:
import iupacNaming
iupacNaming.toIUPAC()
#after:
iupacNaming.fromIUPAC()
best regards--
Charles
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