Skip to main content

Table 6 HawkDock-MM/GBSA per-residue binding energy for the wild-type 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 LEU  − 3.88  − 2.80 2.74  − 0.68  − 4.62
H 225 VAL  − 0.06  − 0.36 0.31 0  − 0.11
H 233 LEU  − 0.04 0.17  − 0.15 0  − 0.02
H 234 LYS  − 1.73 1.37  − 0.27  − 0.35  − 0.98
H 238 LEU  − 1.11 1.63  − 1.02  − 0.26  − 0.75
M 94 LEU  − 3.54  − 1.07 1.98  − 0.55  − 3.18
M 163 LEU  − 2.38  − 0.58 0.7  − 0.36  − 2.62
  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