Overview of simulation results.

For a viewer having the N-terminus and PD C-terminal barrel in the foreground, as in Fig 5, “cc” and “c” denote, respectively, counterclockwise and clockwise rotation of PDZ versus PD. The viewer sees this rotation roughly round an axis parallel to α4 and passing for “cc” between α4 and α7, see Fig 5, and; for “c” by the peptide-binding motif 361YIGV364. “Δ”applies to “cc” only and refers to another measure of extent of the “cc” rotation, viz. to its associated arc at maximized radius. I179(β2) and L398(β15) roughly fit this radius tips, hence their Cα-Cα (vs. ~6Ǻ at the start) distance increases with “cc” rotation defining “Δ“. “i” indicates minute irregular motions.