(38) MMPB/SA and MM Generalized-Born surface area (MMGB/SA) including protein-protein interface water molecules (Nwat-MMPB/SA and Nwat-MMGB/SA ) were used to estimate experimental cooperativity. However, this did not lead to improved results (Figure in the Supporting Information). The partial charges of the OPC water model were changed to the ones of TIP3P in the MMPB(GB)/SA-Nwat calculations to enable the use of MMPBSA.py.