Table 3.

Non-bond interaction energy for cis and trans-crotglycine in met/MetRS(FF) structure

	CCG			TCG
Residue	VDW	Coulomb	H-bond	VDW	Coulomb	H-bond
Asp 52	0.438	−21.47	—	0.364	−21.427	−9.839
Leu 13	−1.255	−6.045	10.246	−1.762	−6.142	−10.19
Tyr 15	−2.173	−7.773	−9.898	−3.282	−6.162	−0.122
Trp 253	−3.779	−1.934	−0.677	−3.779	−1.879	0.000
Ile 297	−2.097	−0.454	0.000	−0.967	−1.585	0.000
Pro 14	−0.973	−1.467	0.000	−1.931	−0.526	0.000
His 301	−0.102	−1.189	0.000	−1.216	−1.074	0.000
Pro 257	−0.670	−0.122	0.000	−1.486	−0.080	0.000
Ile 293	−0.273	−0.145	0.000	−1.110	−0.232	0.000
Tyr 260	−0.227	−0.116	0.000	−1.780	0.706	0.000
Ala 256	−0.941	0.616	0.000	−1.414	0.601	0.000
Val 252	−0.233	−0.025	0.000	−0.227	−0.047	0.000
Ala 12	−0.084	0.673	0.000	−0.144	0.081	0.000

The energy values are in kilocalorie-per mole.