N-[1h-indol-3-yl-acetyl]glycine acid(IAG) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	27
Number of clusters representing95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6601
ΔG_strain (kcal/mol)	0.7073

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2001	0	1.5958
	2	1626	0.1228	0.7735
	3	1111	0.3484	1.3072
	4	1032	0.3921	1.4359
	5	957	0.4367	2.0359
	6	850	0.5070	1.9344
	7	836	0.5168	1.1905
	8	748	0.5827	1.8777
	9	606	0.7073	0.5867

3D View

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