System |
Energy Components (Kcal/mol) |
Energy
Components (Kcal/mol) |
Energy Components (Kcal/mol) |
Energy Components (Kcal/mol) |
Energy Components
(Kcal/mol) |
Energy Components (Kcal/mol) |
Energy
Components (Kcal/mol) |
|
ΔvdW |
ΔEEL |
ΔGgas (vdW
+EEL) |
ΔEGB |
Esurf |
ΔGsolv (EGB +
Esurf) |
ΔGbind(ΔGgas+
ΔGsolv) |
WT |
-179.58 |
-12741.14 |
-12920.73 |
12731.17 |
-26.78 |
12704.39 |
-216.33 |
T144R |
-200.83 |
-13973.14 |
-14173.97 |
13931.96 |
-31.20 |
13900.75 |
-273.21 |
R145L |
-154.25 |
-11330.80 |
-11485.05 |
11320.65 |
-24.34 |
11296.30 |
-188.74 |
R145W |
-176.69 |
-11768.18 |
-11944.88 |
11746.98 |
-26.51 |
11720.47 |
-224.41 |
A149V |
-199.55 |
-12685.84 |
-12885.39 |
12653.24 |
-27.82 |
12625.41 |
-259.97 |
Y169F |
-191.86 |
-12220.75 |
-12412.62 |
12229.44 |
-25.96 |
12203.48 |
-209.14 |
K172N |
-177.34 |
-11831.65 |
-12008.99 |
11819.07 |
-26.10 |
11792.96 |
-216.03 |
Q188E |
-191.04 |
-11901.53 |
-12092.57 |
11891.88 |
-27.61 |
11864.27 |
-228.29 |
N195S |
-175.27 |
-12576.62 |
-12751.90 |
12549.39 |
-25.41 |
12523.97 |
-227.92 |
R197C |
-175.22 |
-10911.09 |
-11086.32 |
10941.55 |
-22.61 |
10918.94 |
-167.37 |
R197H |
-183.60 |
-11180.89 |
-11364.50 |
11216.89 |
-23.21 |
11193.68 |
-170.81 |
R197S |
-197.59 |
-11790.22 |
-11987.81 |
11797.95 |
-27.36 |
11770.59 |
-217.22 |
R198W |
-193.84 |
-11505.21 |
-11699.05 |
11501.27 |
-26.45 |
11474.82 |
-224.23 |
R199C |
-164.24 |
-11674.88 |
-11839.13 |
11676.65 |
-23.88 |
11652.76 |
-186.36 |
R199H |
-172.79 |
-11847.76 |
-12020.56 |
11860.36 |
-24.96 |
11835.39 |
-185.16 |