23 Sep
2009
23 Sep
'09
4:30 p.m.
Hi Joe,
PHENIX has an option to find positive and negative peaks, but only lists them in the log file along with the residue they are closest to.
I have done it this way having the following in mind: - you load you refined model and maps in your favorite graphics program, Coot for example; - you take that +/- peaks list; - and you go residue-by-residue and check the flagged peaks.
Is it possible to write out the actual peak coordinates, such as to a PDB file?
It's possible of course, but I have a couple of questions: - why to do this? - what do I put as atom name, residue name, occupancy, B-factor, atom chemical type ? Thanks again for your feedback! Pavel.