Table 3.

Populated clusters in the bound ensembles of KKPK and KKPKKE peptides

Rank	$P_{cl}$a	RMSDb (Å)
KKPK
1	0.08 $\pm$ 0.03	6.5 $\pm$ 0.1
2	0.07 $\pm$ 0.00	11.2 $\pm$ 0.1
3	0.05 $\pm$ 0.01	10.2 $\pm$ 0.1
4	0.05 $\pm$ 0.01	8.7 $\pm$ 0.3
5	0.04 $\pm$ 0.01	3.6 $\pm$ 0.1
KKPKKE
1	0.67 $\pm$ 0.01	2.5 $\pm$ 0.1
2	0.08 $\pm$ 0.01	7.4 $\pm$ 0.0

^aThe occupancy probability, i.e., the fraction of peptide structures included in a cluster.

^bThe RMSD measured between the cluster centroid and 3VE6 structure.