Table 2.

Binding energies of the 20 natural amino acids in the apo and the cocrystal structures of MetRS calculated using HierDock and Activation mode calculations

	apo-MetRS(FF)–HierDock	met/MetRS(FF)–HierDock	met/MetRS(FF)–Activation mode
Met	−26.38	−38.10	−68.70
Cys	−25.74	−7.98	−18.84
Glu	−24.84	−4.09	−32.11
Ser	−22.24	−31.12	−16.51
Asn	−22.04	−21.29	−12.43
His	−21.84	−14.4	−27.66
Thr	−21.54	−16.06	77.27
Gly	−19.86	−25.95	−20.74
Ala	−17.44	−20.29	−17.79
Val	−17.32	−12.2	−28.83
Asp	−15.99	−11.94	−28.47
Pro	−15.04	−1.83	−6.70
Trp	−13.94	4.83	−12.04
Gln	−12.67	−37.45	−29.99
Leu	−12.44	−13.27	−35.03
Arg	−11.2	0.94	107.77
Tyr	−6.54	−26.29	−9.60
Ile	−6.36	−10.65	−27.36
Phe	6.45	−10.36	−15.42
Lys	28.83	4.65	110.13