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Shown are the RMSF profiles of Cel6A residues in the free (A) and bound (B) states during 200-ns fixed protonation state MD simulations. The positions of titratable acid residues are shown as blue squares. Snapshots of the Cel6A structures at pH 5 (C) and pH 7 (D) are shown. The color is coded by the β-factor, with blue being the lowest fluctuations to white to red being the highest fluctuations. The bound cellodextrin is shown as a yellow stick model.
