parhcsdx.pro / cis peptide

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Fri Apr 19 01:16:56 EST 1996


Use the follwing statement after reading the molecular structure
file and the parameter file (parhcsdx.pro)

parameter

dihe (name ca and resid  <??>) ( name C and resid <??> )
     ( name N and resid <??+1>) ( name CA and resid <??+1> )  1250.0      2 180.0
end

Use the actual residue numbers for <??> and <??+1>

Axel Brunger



 >  according to the suggestion of Prof. Bruenger I got hold of what
> appears to be the latest version of parhcsdx.pro and refined my model
> which contains a cis peptide bond. Sure enough xplor made it trans again.
> Is there anything else you are supposed to do ?
> A while ago I edited my parameter and topology file and introduced a new
> residue CAS for cis ASN. The refinement worked well. However I discovered
> recently an error message which has escaped my attention till now.
>




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