Table 2. Per residue total energy decomposition using the MMPBSA method.

Ligand	Replicate	Total energy decomposition (kcal/mol)
		Val31	Ile43	Met92	Ala155	Leu157	Leu159
Niti	Replicate-1	−1.27	−0.73	−1.96	–	−2.02	−1.02
Niti	Replicate-2	−0.95	–	−1.9	–	−2.03	−1.06
Pino	Replicate-1	−0.63	−1.01	−2.41	−1.48	–	−0.78
Pino	Replicate-2	−0.78	−1.16	−1.61	−1.51	−1.18	–
Para	Replicate-1	−1.27	−0.86	−1.7	−0.57	−0.89	−0.81
Para	Replicate-2	−1.06	−0.72	−2	−0.85	−1.43	−1.19
L8D	Replicate-1	−0.57	–	−2.36	−1.25	−1.73	−0.99
L8D	Replicate-2	−0.79	−0.58	−2.58	−1.14	−1.48	−0.9
L8D	Replicate-2	−0.79	−0.58	−2.58	−1.14	−1.48	−0.9