Hi everyone,
I am trying to backcalculate PREs from a pdb structure, in which I
have a homodimer forming a complex with another protein. The paramagnetic
centers are attached to the homodimer.
I tried setting npc = 2 (pre.setNpc(2)) at runSBMF() function, using calc.py
script as in (eginput/pre/fitting). I got the following error message:
SystemError: xplor-nih error: Change npc to 1
I am not sure what additional parameter should be adjusted.
For the input table (as zeros.tbl of eginput/pre/fitting), I wrote in the
following manner:
assign (resid 605 and name NS1) (resid 362 and name HN) 1.00 1.00
assign (resid 1605 and name NS1) (resid 362 and name HN) 1.00 1.00
I am not sure if that is the right way write the table for two paramagnetic
centers.
Or should I consider them as some sort of pseudo ambiguous restraint:
assign ((resid 605 and name NS1) or (resid 1605 and name NS1))
(resid 362 and name HN) 1.0 1.0
Any help would be appreciated.
Fernando
________________________________
UT Southwestern Medical Center
The future of medicine, today.
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