Directional maps using TIP3P model To model the directional interaction between the protein and an explicit water molecule we calculated two separate maps for oxygen and hydrogen probes. For that, two new atomic probes OW and HW were defined to model oxygen and hydrogen interactions, respectively, basing on the TIP3P water model in the ff14SB force field. According to that, the OW probe com-bines the vdW and electrostatic terms (-1 negative charge), while the HW probe included only the electrostatic term (+1 positive charge), since in the ff14SB force field, hydrogens have no explicit van der Waals term. AutoGrid was used to calculate maps for each probe, the electrostatic map was combined by applying the opportune coefficients from the TIP3P water model: -0.834 for oxygen; 0.417 for hydrogen atom.