925278.fig.004
Figure 4: The structure of lowest energy found through independent simulations at 900 K followed by a energy refining simulations at 600 K. (a) The left-handed native-like bundle found in 4 simulations; (b) the right-handed mirror image found 7 times; (c) 𝜙 -like structures with complete H3 helix - 3 simulations; (d) 𝜙 -like structures with complete H1 helix - 4 simulations. (e) to (h) show representative structures of families of conformations with a significant 𝛽 -sheet components: (e) found in 8 simulations, (f) in 3 simulations, (g) in 5 simulations, and (h) in 2 simulations. Not represented here are the 16 simulations which did not find a configuration of energy lower than 1 1 6 . 0 kcal/mol (reproduced from [38]).