Figure 1. The root mean square deviation (RMSD) of the backbone atoms in the trajectory of the (a) dimer and (c) monomer in 9 M AcOH from the backbone atoms of the NMR structure of PR and (b) the radii of gyration of PR separately about the x, y and z axes during the 150 ns simulation of dimeric PR in 9 M AcOH.

The RMSD in 9 M AcOH does not equilibrate and fluctuates more than 10 Å indicating a non-equilibrium run.