Figure 4.

In the system with Cl^–_cen absent, RDFs from E148 carboxyl carbon (CD in the PDB) to water oxygens are shown in A1 to A3, for the “R”, “T”, and “P” states (Figure 3), respectively. The RDFs from the E203 carboxyl carbon to water oxygens are shown in B1 to B3 in the same order. The averaged positions of the four side chains are shown in C1 to C3 in the same order, with the QM/MM structures in red and the MS-RMD structures in blue.