N-[1h-indol-3-yl-acetyl]valine acid (IAV) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	22
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1455
ΔG_strain (kcal/mol)	0.0803

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1655	0	1.9775
	2	1482	0.0653	1.8967
	3	1445	0.0803	0.7484
	4	1226	0.1776	2.2951
	5	1185	0.1978	1.968
	6	907	0.3561	1.9067
	7	906	0.3568	1.5383
	8	597	0.6038	2.3283
	9	449	0.7725	0.9983

3D View

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