Table 5.

Interaction energies between residue 17 and the rest of the protein

Name	Coulombic (kcal/mol)		van-der-Waals (kcal/mol)		Total energy (kcal/mol)		Tm (°C)
	Run 1	Run 2	Run 1	Run 2	Run 1	Run 2
N1C_v16	−105.8	−104.8	−8.4	−8.2	−114.2	−113.0	62.1
N1C_v17	−109.1	−109.5	−10.5	−10.4	−119.6	−119.9	75.2
N1C_v01	−107.5	−106.2	−8.2	−8.3	−115.7	−114.5	74.5
N1C_v05	−109.3	−109.2	−10.2	−10.3	−119.5	−119.5	84.6
N1C_v22	−106.7	−105.5	−8.4	−8.2	−115.1	−113.8	67.3a
N1C_v23	−109.4	−109.5	−10.3	−10.3	−119.7	−119.8	79.3a

The analysis was performed on the last 300 ns of each run at T = 350 K.

^aIndicates T_m measurements in 2 M GdmCl.