FIGURE 3.

(A) Structural drift revealed as RMSDs of all Cα atoms in the helical regions of each subunit. The grayscale on the top left of the figure reflects the strength of applied harmonic restraint forces to the backbone of the protein. Stepwise jumps of RMSDs correlate to a gradual reduction of harmonic restraints. A complete relief of restraints at 2.11 ns led to smooth increases of RMSD, which reached a plateau ∼3 ns. (B) Averaged helical tilt angles relative to the bilayer norm (z axis) as a function of MD simulation time. The course of applied harmonic restraints was identical to that in A.