Re: [ccp4bb] How to build N-terminal PCA?

[Roger Rowlett]

The residue PCA can be added directly from Coot using File...Get Monomer and choosing "PCA". Once positioned properly, the peptide bond links will be recognized by Coot and Refmac and refinement is no problem. If using CNS, you may have to include the proper parameter and topology files from your favorite source, e.g. HIC-UP. Cheers, _______________________________________ Roger S. Rowlett Gordon & Dorothy Kline Professor Department of Chemistry Colgate University 13 Oak Drive Hamilton, NY 13346 tel: (315)-228-7245 ofc: (315)-228-7395 fax: (315)-228-7935 email: rrowl...@colgate.edu On 7/27/2011 9:38 AM, Huayue Li wrote: Dear all,   I have got a problem on building the N-terminal pyroglutamic acid (PCA).   I'm afraid I have successfully defined *.top, *.param and *.link files of PCA; and also successfully output *.mtf and *.pdb files. Everything seems right! I can not find any problem within these files. However, when the <annealing.inp> executed,  it did not output *.pdb files.  What is the problem? I will attach corresponding files together. Thank you very much!   Huayue               College of Pharmacy Pusan National University Busan, Korea