Figure 10.

Contributions of each residue in 3CJ4 and 3CJ2 to the pocket–bromine interaction. Each contribution to the interaction is shown next to another interaction of the same colour, that is, the same equivalent interaction in the other system. All curves retain their shape regardless of the system. The separation between segments of the system’s PES is shown as vertical lines in blue (3CJ4) and in red (3CJ2). Panel (a) shows that even the total pocket–bromine interaction energy profiles are similar in both magnitude and shape. Panel (b) is an enlarged version of panel (a), which focuses more on the contributions per residue and confirms that the interactions of bromine in segment 3 of 3CJ2 are largely caused by His475, Arg501, and to a smaller degree by Ser476. This insight had also been obtained with the REG method (Table 8). These interactions in 3CJ2 are the same as well for bromine in 3CJ4, but, as shown in the PES of Figure 4a, in 3CJ4 there is no local maximum and minimum caused by the bromine interactions; its effect is masked in the 3CJ4 PES by all the extra hydrogen bonds.