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The (A) ΔRMSD, (B) RH distance, and (C) β-hairpin distance were the reaction coordinates of interest. In panel A, the maximum and minimum ΔRMSD values (+4.1 Å and −4.1 Å) correspond to the closed and open x-ray structure coordinates, respectively. Similarly, in B and C, the letters C and O respectively correspond to the coordinates for the closed and open dimer crystal structures. 15–30 ns of both trajectories was used for network analysis and constructing the free energy surface.
