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. Author manuscript; available in PMC: 2010 Oct 1.
Published in final edited form as: Proteins. 2009 Oct;77(1):97–110. doi: 10.1002/prot.22421

Figure 1. Side-chain repacking performance on X-ray and NMR templates.

Figure 1

In panels (a), (c) and (e) performance on the X-ray template is compared to the average performance over all NMR templates in the corresponding ensemble. In panels (b), (d) and (f) performance on the X-ray template is compared to performance on the best-performing NMR template. (a) and (b) Differences in rotamericity between X-ray and NMR templates (see text). Values are positive for pairs in which the X-ray structure is better described using the rotamer approximation. (c) - (f) Recovery of the χ1 angle in the structure upon re-packing the entire cluster. For (c) and (d) repacking was done using the CHARMM-based energy function. For (e) and (f) repacking was done using RosettaDesign.