Table 1.

Selected docking complexes and their symmetry order, geometry score, interface area and atomic contact energy from SymmDock.

Symmetry ordera	Docking scoreb	Interface area (Å2)c	Atomic contact energy (ACE) (kcal/mol)d
21	11554	3235.20	−484.55
22	12442	2743.50	−272.66
23	12808	2911.90	−342.09
52	13374	3441.40	−138.88
53	13568	3474.80	−147.07
54 (a)	13712	3500.40	−150.60
54 (b)*	11044	1951.90	−382.54

^aNumber of VP40 hexamers in the docking ring complex. ^bGeometric shape complementarity score that SymmDock uses to rank the complexes. ^cApproximate interface area of the complex. ^dACE: <0 indicates an hydrophobic environment and ACE > 0 indicates hydrophilic or solvent exposed environments²². ^*Docking model using an initial hexamer structure with alternative orientations of the four CTDs missing from the X-ray structure.