Fig. 8: Average cross correlations of the motions of key loop 1 and 2 residues sampled computationally.

Cross correlations were determined by computing a motion vector for each residue of loop 1 and loop 2 from its prior position to its current over the course of each simulation. In this manner, motion vectors for each pair of residues of loop 1 and 2 are calculated for each frame of simulation data. Heat maps generated from the cross-correlation analysis of the motions of loop 1 and 2 residues of a apo-FabF, b apo-FabB, c apo-FabF*, d apo-FabB*, e acyl-AcpP·FabF, and f acyl-AcpP·FabB, respectively, sampled using molecular dynamics (MD) simulations. a The heat map has been divided into four quadrants; quadrants II and III illustrates cross correlations of the motions of residues within loops 1 and 2, respectively. Inter-loop cross correlations are shown in quadrants I and IV. Note that each heatmap is symmetric about the diagonal that bisects quadrants II and III.