Table 7: Active site residue contribution to Eint
(in % of Eint).
|
Pockets |
Residue |
avsh6 |
avsh4 |
avsh3 |
avsh1 |
avsh5 |
avsh2 |
|
|
0.35 |
4.95 |
9.22 |
16.5 |
21.6 |
22.4 |
|
|
S1 |
Gln36 |
0.48 |
4.84 |
1.78 |
4.72 |
2 |
4 |
|
Gly40 |
2.53 |
5.09 |
4.2 |
4.29 |
2.4 |
4.11 |
|
|
Ser41 |
3.16 |
2.77 |
2.85 |
2.83 |
2.87 |
2.77 |
|
|
Cys42 |
2.84 |
1.3 |
0.59 |
-0.22 |
1.21 |
0.34 |
|
|
Cys80 |
2.01 |
1.85 |
1.81 |
1.13 |
1.83 |
1.2 |
|
|
Asn81 |
9.29 |
6.39 |
5.99 |
7.18 |
7.37 |
6.21 |
|
|
Total |
20.31 |
22.24 |
17.22 |
19.93 |
17.68 |
18.63 |
|
|
S2 |
Leu84 |
9.56 |
9.31 |
11.23 |
10.7 |
9.49 |
11.17 |
|
Ile85 |
0.93 |
1.04 |
0.54 |
0.61 |
0.04 |
0.57 |
|
|
Ser149 |
2.23 |
0.76 |
1 |
1.42 |
1.06 |
1.13 |
|
|
Leu172 |
2.29 |
2.47 |
1.65 |
1 |
1.74 |
2.1 |
|
|
Ala175 |
2.94 |
1.28 |
2.07 |
1.54 |
1.15 |
2.24 |
|
|
Asp234 |
2.83 |
0.11 |
-1.46 |
1.5 |
2.34 |
-1.05 |
|
|
Total |
20.78 |
14.97 |
15.03 |
16.77 |
15.82 |
16.16 |
|
|
S'1 |
Val150 |
0.2 |
-0.11 |
-0.26 |
-0.13 |
-0.23 |
0.02 |
|
Val152 |
-0.33 |
0.22 |
0.65 |
0.81 |
-0.17 |
-0.17 |
|
|
Ala157 |
0.13 |
0.22 |
0.35 |
0.41 |
0.15 |
0.13 |
|
|
Asn173 |
7.96 |
6.34 |
7.77 |
9.64 |
7.43 |
8.47 |
|
|
His174 |
8.2 |
9.18 |
8.77 |
3.83 |
5.75 |
8.99 |
|
|
Trp206 |
2.84 |
5.89 |
6.05 |
6.24 |
1.74 |
6.27 |
|
|
Asn204 |
0.95 |
0.7 |
0.67 |
0.31 |
1.38 |
0.46 |
|
|
Total |
19.95 |
22.44 |
24 |
21.11 |
16.05 |
24.17 |
|
|
S3 |
Lys76 |
3.47 |
5.4 |
5.18 |
5.7 |
5.54 |
5.83 |
|
Asn77 |
1.05 |
2.81 |
2.09 |
1.33 |
3.38 |
2.33 |
|
|
Tyr78 |
8.56 |
8.17 |
9.18 |
8.9 |
9.85 |
9.1 |
|
|
Gly82 |
6.68 |
8.37 |
8.23 |
8.62 |
8.66 |
8.97 |
|
|
Gly83 |
7.78 |
7.65 |
6.57 |
6.51 |
8.79 |
7.63 |
|
|
Total |
27.54 |
32.4 |
31.25 |
31.06 |
36.22 |
33.86 |
