Hello Mark-- > > I am working on reporting the statistics for the structure of the > Zn-finger protein I am working on for publication. I see there are > statistics in the ‘wrefine_Zn_cs_##.sa.stats’ file. Do you have any > tips or recommendations of how to extract the values?
I don't quite understand this question. > Can I change > the number of structures over which the statistics are calculated > (currently 100)? You can change the number of calculated structures by adding an argument to StructureLoop: numStructures, specifying the number of structures to calculate. You can change the number of structures to perform statistics over using either the averageTopFraction or averageTopNum StructureLoop arguments. The first is a number between 0 and 1 (0.5 by default), while would be a number between 0 and numStructures. By default, the structures are selected which have the smallest values of the averagePotList argument. If you'd like to re-analyze structures already calculated, you can would rename the script, comment-out the body of calcOneStructure, and specify StructureLoop's pdbFilesIn argument as a glob wildcard specification of the structures to be analyzed. I hope this helps-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
