Changes in the interaction energies and hydrogen bond numbers.

*Differences in the interaction energies between the mutants and wild-type decoy receptor (Emut-Ewild, kJ/mol) were calculated using Gromacs4 package with an Amber03 force field. Each energy value represents the average of 3-ns molecular dynamics trajectories.†The number of hydrogen bonds was analyzed for each 3-ns molecular dynamics trajectory snapshot, and differences in their average values between the mutants and wild-type decoy receptor are shown as ΔHB.Values in parenthesis were obtained by molecular dynamics simulations with the crystal structures of the single mutants (M41E, F63W, and V134L).