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Global assessment of sampling and structural diversity via MD simulations. Histograms of the backbone RMSD (Å) of structures obtained in the 1–100 ns (solid line) and of 100–200 ns (symbols) MD simulations for (A) WT, (B) RNHF440A, and (C) RNHE438N (blue line, for WT; red lines, F440A and E438N mutants without T477A; black lines, with T477 mutation).
