Figure 2.

Generalized correlations between residues in different parts of the maltose transporter. The generalized correlation matrix of each simulation is calculated with the combination of the two repeated trajectories for each system, instead of averaged values for each trajectory. (A) Internal correlations for residues within the EAA-loops of (top left triangle) MalF and (bottom right triangle) MalG in all four simulation systems. (B) Cross correlations between the residues from the NBDs and the TMDs in Systems A–C, the left panels show the correlations between polypeptide chains B (MalK) and chain F (MalF), whereas the right panels are the correlations between chains A (MalK) and chain G (MalG). The locations of key structural motifs, transmembrane helices (in numbers), and major domains of the NBDs are labeled.