FIGURE 6.

Principal Component Analysis of the opening motion, upon in silico removal of Gln. (a) Projection of the sampled transition onto the first two eigenvectors. (b) Illustration of the collective backbone atom directions of the first dominant PC (contributing ~92% of the variance). Note, that in the first component the transition of the two subdomains away from each other is correlated with a second collective movement of the D1 C‐terminal_417‐484 region toward D2's α‐helix_418‐427. (c) Cumulative contribution of the first 10 PCs to the total Cartesian variance sampled during the simulations