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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
  1. 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