Remodeling Longer Segments.

<p>Panels A–C illustrate NGK remodeling results for four selected 14–17 residue segments. (A) Superimposition of the lowest-energy NGK model (red) onto the native structure (gray). Side chains are shown for sub-Angstrom models to illustrate atomic reconstruction accuracy. (B, C) Rosetta energy and backbone RMSD to the native conformation from standard KIC (blue) and NGK (red) simulations generating 2500 models. Diamonds indicate the lowest-energy model. (D) Boxplots with RMSDs of the lowest-scoring models of the KIC (blue) and NGK (red) simulations, respectively. (E) Comparison of the percentage of sub-Angstrom models (%sA) for KIC and NGK across all 28 cases, with specific focus on the cases that could previously only rarely or not at all be reconstructed but are now feasible targets (colors as in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0063090#pone-0063090-g004" target="_blank">Figure 4</a>). Individual RMSDs, %sA and rank for all 28 cases can be found in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0063090#pone.0063090.s004" target="_blank">Table S2</a>.