Jamie Fletcher wrote:
> I am trying create a .psf file containing a cis peptide bond using the CISP
> patch (with the latest toph19.pep and topallhdg.pro files from Michael
> Nilges' group) in X-PLOR 3.1 as follows...
>> patch cisp
> reference=-=( resid 10 )
> reference=+=( resid 11 )
> end
>> ....however I keep getting the error message...
> %PATCH-ERR: improper +HN +N -C -CA not found
> %PATCH-ERR: improper +N +HN -C -CA not found
Could this be for a pro-x link? the correct patch for prolines would be CIPP.
Otherwise, the latest versions of "allhdg" files can be found in
ftp ftp.nmr.embl-heidelberg.de /pub/local/nilges/parameters/dg_version?
dg_version3: standard files, with special proline atom types, and covalent
parameters matched as closely as possible to CSDX without adding more atom
types
dg_version4: new files with all atom types identical to CSDX. some other
modifications to be compatible with CSDX (standard protonation of HIS is
doubly protonated).
Michael.
