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CISP peptide bond

Michael Nilges nilges at NMR.EMBL-Heidelberg.DE
Wed Jan 29 05:14:59 EST 1997

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  

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).


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