FIGURE 6.

A single collective motion dominates the differences induced by p. P809L. We perform PC analysis on the combined trajectories of three different initial conditions with three replicates for each. A, C, and E, each frame from each trajectory is shown as a point in PC space. B, D, and F, the motion indicated by the first PC is shown projected onto the initial WT conformation. The strong anti-correlation between the N and C termini is evident. Because the first PC separates WT from P809L, we colored the motion vectors such that the direction indicates which sequence context (WT, blue; p.P809L, orange) is represented. A and B, simulations at 300 K with histone tail peptide bound exhibit a lower degree of motion within the central repeat units, a propensity for the WT to close in around the peptide binding site, and for the p.P809L variant to favor a more extended conformation. C and D, simulations at 300 K without histone tail peptide demonstrate an opposite trend that is consistent across replicates. E and F, simulations at 360 K without histone tail peptide are in close agreement with simulations run at 300 K.