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. 2021 Nov 25;10:e69418. doi: 10.7554/eLife.69418

Table 4. Relative binding free energy (kcal/mol) for Q203 in three mutants of QcrB compared to the wild-type (WT).

Mutant 25–50 ns 50–75 ns 75–100 ns Average Standard deviation
T313A 6.32 11.01 8.11 8.48 2.37
T314Y 4.54 6.00 8.07 6.20 1.77
T313A + E314Y 10.28 16.30 13.64 13.41 3.02