Selected properties of the Trp-cage clusters represented in Figure 4A, at 300 K.

Enthalpies and entropies are expressed with respect to the folded cluster value. The occupancy of each cluster has been calculated as where the summation at the numerator is extended to all bins belonging to the cluster . The observables reported in the table are evaluated using Eq. 9, where the summation is extended only to the bins that belong to a specific cluster. The RMSD is computed as the average RMSD between the cluster structures and all the structures in 1L2Y PDB entry. The number of helical residues has been computed according to Ref. [82] using the program g_helix in the GROMACS distribution.