TABLE 4.

Calculated total free energies and components of N-ATR (residue 2–770) in cis and trans conformation.

Energy terms*	Initial runs				Duplicated runs
	Cis-AA770		Trans-AA770		Cis-AA770		Trans-AA770
	Mean	S.D.	Mean	S.D.	Mean	S.D.	Mean	S.D.
Bond	2,481.41	42.17	2,487.54	45.03	2,482.17	40.33	2,487.15	41.84
Angle	6,581.86	63.94	6,570.12	70.70	6,575.29	61.87	6,558.83	63.29
Dihed	9,774.51	39.64	9,766.92	38.92	9,803.42	40.60	9,797.98	42.37
VDW	−5,650.77	54.81	−5,358.51	52.50	−5,753.14	61.85	−5,387.97	50.02
ELE	−53,120.93	236.72	−52,319.35	209.00	−53475.41	213.20	−52,892.09	257.08
1–4 VDW	2,810.94	23.54	2,822.22	22.24	2,828.29	22.55	2,816.45	22.17
1–4 EEl	33,121.40	81.34	33,206.63	93.87	33,138.63	77.70	33,295.76	81.14
G-Gas	−4,001.89	234.72	−2,854.43	207.83	−4,410.75	219.21	−3,306.88	242.81
G-Slov	−10,663.86	192.67	−11,676.44	164.42	−10,336.15	183.02	−11,202.01	207.52
Total	−14,665.75	86.90	−14,530.87	91.30	−14,746.90	92.74	−14,508.89	85.09
p-value	<2.2e-16				<2.2e-16