Energy minimization with the steepest descent algorithm was first performed to remove steric clashes and drive the conformation to a local minimum. Then short MD simulations of 100 ps under NVT and NPT conditions were performed to equilibrate the system. During this equilibration step, Cα atoms were restrained by applying a weak harmonic restraining potential. Finally 50 ns MD simulations were performed to generate data for structural and energetic analyses. To improve statistical sampling, MD simulation for the complex was repeated for 2 times using different random number seeds. We used the software GROMACS version 2019.6 to perform MD simulations.