Fig. 2.

Mobility of the 119I and 119V PIMT variants at 37°C. (A) Cα-rmsf values (Å) per residue for the 119I (blue) and 119V (red) MD simulations at 37°C. Cα-rmsf values were calculated relative to the average structure over the last 10 ns of each simulation. Experimental B-values from the 119V PIMT crystal structure (PDB ID 1I1N) are colored in black. (B) Cα-rmsf difference plot for the PIMT simulations at 37°C. Positive and negative values indicate greater overall fluctuations in the 119I and 119V PIMT proteins, respectively, relative to the mean structure. Secondary structural elements are depicted as cylinders for α-helices and arrows for β-strands. The asterisk marks residue 119. A color version of this figure is available as supplementary data at PEDS online.