RMSDs between the average protein conformations from the unrestrained simulations and the AdK crystal structures.

The protein conformation (represented by its Cα coordinates) from each frame in the simulation trajectories was aligned against the crystal structure, and the mean conformation for each simulation was obtained by averaging the aligned C coordinates over the frames in the last 40 ns of the simulation. These mean conformations were compared to the open (4AKE) [7] and the closed (1AKE) [6] AdK crystal structures, with the RMSDs provided in the table.