In the case of ADRP-tofacitinib, a highly multi-modal distribution is observed across the initial 20 200ns replicas with multiple binding sites explored. All four binding sites are identified while each replica possesses a unique distribution of tofacitanib-residue contact frequencies. For the ADRP system, the subreplicas were initiated from the final frame of replicas 1, 9, 14, 15 and 20, where the ligand was positioned at binding sites A, B, C and D.