Beni-Suef University Journal of Basic and Applied Sciences

Table 7 HawkDock-MM/GBSA per-residue binding energy for the mutant protein–protein complexes

From: Computer-aided molecular modeling and structural analysis of the human centromere protein–HIKM complex

Chain(s)	Position	Residue(s)	VDW	ELE	GB	SA	Total (Kcal/mol)
H	119	ALA	− 1.88	− 1.59	1.70	− 0.37	− 2.14
H	225	ALA	− 0.04	− 0.38	0.43	0	0.01
H	233	ALA	− 0.02	0.37	− 0.35	0	0
H	234	ALA	− 3.60	71.35	-66.21	− 0.74	0.80
H	238	ALA	− 1.32	1.66	− 1.05	− 0.36	− 1.07
M	94	ALA	− 1.07	− 1.55	2.04	− 0.16	− 0.74
M	163	GLU	− 2.82	− 57.81	62.05	− 0.40	1.01

The output displays the mutated chains, residue positions, van der Waals potential, electrostatic potential, generalized born scores, solvent accessibility and the total binding energy score

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