Reply To: some application troubles when using resfile flag

[Anonymous]

Try changing these lines like so:

resfile:

start
xx x EMPTY NC CYSMSTL #may be case sensitive?

params file:
NAME CYSMSTL
IO_STRING CYM X #NOT CYS: use a unique 3-letter code

You can also try using CYM instead of CYSMSTL in the resfile, and replacing the residue IDs on the adduct in your input PDB with CYM instead of CYS (and deleting the HG); the PDB reader may be able to do the insertion for you without packing.

If this fails, I think we should debug it using fixbb instead of backrub (for simplicity), and just try to get it to recognize your new residue at all, to ensure that there’s not a subtle error in the params file or something similar.