Figure 7.

Contact disruption pathways in the E141K mutant. Contact occupancy differences were calculated between all wild-type simulations and all E141K simulations with a significance threshold of 0.09, an allowable traversal threshold of 0.06, and a search depth of 2. (a) ContactWalker disruption pathways. Line thickness indicates magnitude of occupancy change, green lines indicate mutant-associated stabilization, and orange-hashed lines indicate mutant-associated destabilization. Nodes are colored per the legend. The black line highlights a pathway between the mutation site and the hinge 2 region. (b) 51 ns structure of E141K simulation 1. The black line indicates the same pathway that was labeled in (a). Pathway residues are rendered as sticks and labeled for orientation. The K141 mutation site is rendered as magenta spheres. The final residue of the pathway (E220) is rendered as orange spheres.