Dear Charles, I am working on reporting statistics for a structure of a Zn-finger protein. The journal that we would like to send the work to asks us to report the statistics for bond length, bond angle and improper violations as the mean and standard deviation, rather than the RMSD. When I look in the .sa.viol viols files I see the identity and magnitude of violations for ANGL, BOND and IMPR are listed above a defined threshold. Is there an easy way to calculate or output the mean and SD, or can I alter the threshold to output all violations from ideal values in the .sa.viols files, or do this for a list of the 20 lowest overall energy structures?
Best, Mark ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
