Bernhard, It's complicated. The last two columns are related to atomic Z number and group occupancy. They used a different equation than the typical Debye-Waller equation to calculate a sort of B-factor and get the electron density maps.
Bernie Santarsiero On Fri, June 20, 2008 4:05 pm, Bernhard Rupp wrote: > Dear All - > > can someone please explain to me the last 2 dat items in the > 2mhb ATOM recs? Looks like X Y Z followed by B and ?? > Is this some historic legacy (1977) or another remediation incident? > Obviousy this is not the standard format it purports to be in, > but there might be good reasons. No access to orig citation... > > Thx, br > ----------------------------------------------------------------- > Bernhard Rupp > 001 (925) 209-7429 > +43 (676) 571-0536 > [EMAIL PROTECTED] > [EMAIL PROTECTED] > http://www.ruppweb.org/ > ----------------------------------------------------------------- > The hard part about playing chicken > is to know when to flinch > ----------------------------------------------------------------- >
