Figure 2. Electrostatic landscape variations according to the Tot_Dif.

(A) The magnitude of the total difference (Tot_Dif) variable calculated for each of the pockets and with each of the occupying amino acids is shown. Large variations resulting from including each of the charged occupying amino acids into each pocket are evidenced. The magnitude of the electrostatic variation was higher for P1 and P9 compared to P4 and P7 in any system. (B) Cumulative variation of each multipolar moment where q Tot, d tot and C tot is the mean of total variations in multipolar moments for each pocket. The cumulative variation for Pocket 1 was high in all three multipolar moments although variation in the quadruple moment was the most prominent, while the dipolar electrostatic variation is the most notable in Pocket 9.