TABLE 6.

Results for melittin clustering analysis at 300 K

Zimmerman code	No. of confs	Cluster prob	Cumul prob
AAAAAAAAAAADCEAAAAA	103	0.8931	0.8931
AAAACAAAAAADCEAAAAA	142	0.1031	0.9962

All conformers having the same Zimmerman codes (Zimmerman et al., 1977) for the central 18 residues (residues 2–19) were placed in the same cluster. The clusters are ordered by free energy, with cluster 1 having the lowest free energy. Probability refers to the additive sums of the Boltzmann occupation probabilities of all elements in the cluster; cumulative probability refers to the sum of the probabilities of the cluster and all lower-energy clusters.