Figure 6.

Folding pathway and contact maps for two unfolding simulations of GB1. Representative structures from each state are colored in rainbow from red to blue. The native structure of GB1 contains four β-strands (A = red, B = orange, C = cyan, and D = blue) and a helix. Contact maps show the fraction of time residues were in contact with nonnative interactions (above the diagonal) or with native contacts (below). Contacts are colored in a grayscale from white to black, where white indicates that the residues were never in contact and black those that were in contact 100% of the time. Native contacts are reported over the full 498 K simulation (n = 20,000). TS, I and D contacts are reported for the time points constituting the ensemble of structures as determined by the free energy reaction coordinate (Fig. 5).