System # of binding sites # of replicas visiting each site ADRP-tofacitinib 4 3,4,9,6 PLPro-GRL Table provides the number of binding sites sampled by the entire ensemble of 10 or 12 replicas for each system (ten for ADRP-tofacitinib complex and twelve for all other systems) in column 2. In the third column, it also includes the number of replicas that visit each binding site for each system. It is evident that not all sites are sampled in all simulations.