Tosyl-d-proline (TPR) 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%	5

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.2569
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	6480	0	0.5276
2	1691	0.7955	0.7014
3	532	1.4803	2.0104
4	385	1.6718	2.2969
5	313	1.7944	2.0408

3D View