Fig. 3. Representation of the sampled conformations along the MD simulations as a function of the two most important principal components (PC1 and PC2) for three RA variants (RA95.0, RA95.5, and RA95.5-8F). The mean distance between the heteroatom of the base and the oxygen of the Schiff base is represented together with the standard deviation (in Å). Those states exploring distances in the 2.0–4.0 Å range are shown in green as active conformations and other states are shown in red as inactive conformations.