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. 2010 Sep 8;99(5):1628–1636. doi: 10.1016/j.bpj.2010.06.040

Figure 1.

Figure 1

Reaction coordinate for high-temperature denaturation simulation. The mean Euclidean distance in our 35-dimensional property space was calculated to the reference set for each structure in the 298 K native set (N = 30,888) and 498 K unfolding simulation (N = 5932), and a histogram of those distances is shown here. The reference set was each structure in the 298 K native simulation, so more native-like structures have a lower mean distance to reference. The crystal structure is shown to represent the 298 K reference set, and the following structures are shown with their mean distance to reference in 35-dimensional property space: TS (0.16); 5 ns structure, which is the starting structure for the quench simulations (0.27); folding intermediate ensemble (∼0.24–0.40); and most denatured structure (0.66). EnHD is colored by helix: HI residues 10–22, HII 28–38, and HIII 42–55. The color version of the figure can be viewed online.