Figure 4.

Correlation maps illustrate concerted molecular motions in WT, Glu34Lys, Phe71Tyr, and Leu159Arg proteins. The maps were calculated over three independent high-temperature MD simulations. (A) Correlated molecular motions in WT depict protein groups that move either in concert (correlation coefficients from 0 to 1, green to red, respectively) or out of phase (0 to −1, teal to blue, respectively), as indicated in the left color bar. (B–D) Absolute difference between correlation maps of the three variants and WT apoA-I illustrating mutational effects on molecular motion. Groups whose relative motions remained invariant upon mutation are colored blue, and those whose correlated motions changed upon mutation are shown in warm colors (indicated in the right bar). The position of each apoA-I variant is marked with a white dot on the diagonal of each plot.