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. 2017 Nov 6;12(11):e0187524. doi: 10.1371/journal.pone.0187524

Table 3. Results of thermodynamic integration calculations on double and triple mutant.

Left row lists the initial residue starting points. Binding energy change units are kcal/mol.

Double mutants
Combo 1 Combo 2 Combo 3 Combo 4 Combo 5
V22 IGL - IGL - IGL - - - - -
D27 DPP - - D4P - - DPP - - D4P
T44 - - - - - 26P - 26P - 26P
-4.42 -3.41 -6.68 -6.74 -6.25
Triple mutants
Combo 1 Combo 2
V22 IGL - - IGL - -
D27 - DPP - - D4P -
T44 - - 26P - - 26P
-6.97 -7.18