Figure 2. RMSD from experimental structures and helical rotation.

The negative log of the probability distributions are shown for (A) the WT system as a function of the number of helical hydrogen bonds and the RMSD with respect to the NMR structure of WT, and (B) the WT* system as a function of the RMSD with respect to the NMR structure of the A291F mutant, and . Labels indicate stable states. Contour lines are rendered every 1. The stars indicate the starting point of the simulations. (C) Time evolution of helical rotation in the WT* system. The helical rotation for each helix is plotted as a function of simulation time, as a running average of 10 ps for a typical WT* simulation. The helical rotation is calculated as the angle between a reference point on the helix, the center of mass of the helix and the reference point on an aligned reference structure, see Methods for details. The MD simulations show that HAMP can visit additional conformational states.