Table 1.
Index | Residue Position | dAffinity | dStability | Predicted ΔΔG | Outcome |
---|---|---|---|---|---|
1 | D103A | −0.218208126 | 0.7058154 | 5.07 | Increased affinity |
2 | E174A | −0.627432562 | 1.099226294 | 4.5735 | Increased affinity |
3 | F171A | 0.131910418 | 2.094553371 | −8.7225 | Reduced affinity |
4 | G170A | 0.799354909 | 0.041698953 | −5.559 | Reduced affinity |
5 | G175A | −0.632812623 | 0.687884896 | 6.7065 | Increased affinity |
6 | G178A | −1.332230401 | 0.668020025 | 9.135 | Increased affinity |
7 | G60A | −0.655284048 | 0.079444368 | 0.4935 | Increased affinity |
8 | H59A | 3.80850533 | 0.429009885 | −8.3685 | Reduced affinity |
9 | K102A | 1.651298071 | 0.815469681 | 1.0365 | Increased affinity |
10 | K169A | 1.957372005 | −0.315900659 | −1.6425 | Reduced affinity |
11 | K61A | 2.456900907 | −0.43984319 | −2.547 | Reduced affinity |
12 | L104A | 3.159796329 | 1.738786997 | 5.541 | Increased affinity |
13 | P168A | 0.064328214 | 1.125976312 | 0.3195 | Increased affinity |
14 | R107A | 0.831868936 | 1.887304986 | −1.0755 | Reduced affinity |
15 | R177A | 6.054382342 | 0.310284166 | 4.212 | Increased affinity |
16 | S105A | 0.957764581 | 0.470427697 | −1.6065 | Reduced affinity |
17 | S176A | 0.304609561 | 0.649918458 | 1.368 | Increased affinity |
18 | T57A | 0.936589745 | 1.111603419 | −7.2075 | Reduced affinity |
19 | Y172A | 6.632200002 | 2.154790282 | −0.438 | Reduced affinity |
Molecular Dynamics Simulation.