N-({1-[(2s)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-l-tryptophan (0DB) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.125
Number of clusters	31
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0247
ΔG_strain (kcal/mol)	0.0369

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1886	0	2.6857
	2	1772	0.0369	1.8417
	3	1338	0.2032	2.0288
	4	1129	0.3038	2.7944
	5	970	0.3937	2.4577
	6	850	0.4719	2.2033
	7	726	0.5653	1.972
	8	411	0.9022	2.6019
	9	324	1.0431	3.0968

3D View

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