Residue-specific dynamic behaviors in the MD simulations.

<p>Root-mean-square fluctuations (RMSF) of the Cα atoms for three independent MD simulations of the isolated NS3pro (A) and the NS2B-NS3pro complex (B). (C) RMSF trajectories averaged over three independent MD simulations of the isolated NS3pro (blue) and the NS2B-NS3pro complex (red). (D)-(E) The NS2B-NS3pro complex structure with the residues colored as: red for the residues having RMSF > average value if in NS3pro, or purple if in NS2B.