(LHN) 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	35
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.4508
ΔG_strain (kcal/mol)	0.4851

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1958	0	1.2183
	2	1799	0.0501	0.5004
	3	1606	0.1173	0.8193
	4	906	0.4563	1.0928
	5	889	0.4675	1.1506
	6	863	0.4851	0.4545
	7	829	0.5089	1.1954
	8	516	0.7897	1.3595
	9	300	1.1108	1.1702

3D View

Download Conformations