Hi John,

I guess the average structure gets an extra regularization step (which is useful when you calculate more than a structure).

The small differences you see are just structural noise.

Cheers,
Gabriel

On 7/18/18 7:18 AM, John Stiller wrote:
Dear all,
I'm running a series of single structure calculations (i.e 1 structure calculated per call of XPLOR). When I'm analyzing the resultant output, I'm seeing a notable difference in variable values between the solved structure (refine_0.sa <http://refine_0.sa>) and the average (refine_ave.pdb). Additionally, the structures are not identical, though very similar. This seems puzzling to me as with only a single structure calculated, the 'average' structure should be identical to the one calculated. Is there an easy explanation for this observation? If not, is one of these two solutions (refine_0.sa <http://refine_0.sa> vs refine_ave.pdb) more trustworthy?
Bests,
John

--
*John B. Stiller*
Ph.D. Candidate
Kern Group
Department of Biochemistry
Brandeis University


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