Supplementary Material, Movie 1: Gly668-xxx-Gly672 towards Ser656-xxx-Gly660

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To see the movie, press right bottom -> Animate -> Play

The movie presents the pathway that was ranked first according to the colony function.

The pathway starts from the stable conformation involving the Gly668 and Gly672 residues towards the less

stable conformation involving the Ser656 and Gly660 residues. At first (around Step 60), the pathway leads to the

energetically most favorable conformation of packing via the Gly668-xxx-Gly672 motif where the distance

between the helices is very small (6.5 Angstrom) and the crossing angle is around -35 degrees. The helices

move subjected to the ridges-into-groves packing and the stability at each step along the pathway is determined

by the steric properties of the residues that mediate the inter-helix contact.