Table 4.
Comparison of average percentage secondary structure contents of wild types, mutants and their complex from the first (0–50ns) and last (150–200 ns) 50 ns MD simulations.
| System | Secondary structure*, first 50 ns | Secondary structure, last 50 ns | ||||
|---|---|---|---|---|---|---|
| β-sheet | helix | turn | β-sheet | helix | turn | |
| WT (SL) | 60.24(1.21) | 0.04(0.02) | 39.73(1.20) | 56.11(0.50) | 0(0) | 43.89(0.50) |
| F15L (SL) | 62.09(2.27) | 0(0) | 37.91(2.28) | 59.44(1.80) | 0.04(0.07) | 40.53(1.82) |
| F23L (SL) | 61.80(1.94) | 0(0) | 38.20(1.94) | 59.97(2.99) | 0.02(0.05) | 42.34(1.17) |
| Y37L (SL) | 62.34(3.22) | 0(0) | 40.76(3.53) | 55.71(2.11) | 0.01(0.02) | 44.28(2.13) |
| WT- F15L*(SL) | 60.68(0.38) | 0(0) | 39.32(1.07) | 57.63(1.20) | 0.03(0.05) | 42.34(1.17) |
| WT- F23L*(SL) | 62.25(1.73) | 0(0) | 37.85(1.73) | 0.03(0.06) | 60.67(1.99) | 39.30(2.02) |
| WT- Y37L*(SL) | 59.03(1.04) | 0.09(0.15) | 40.88(0.96) | 56.11(0.50) | 0(0) | 43.89(0.50) |
| WT (DL) | 60.04(0.38) | 0(0) | 39.96(0.38) | 59.00(1.23) | 0(0) | 41.00(1.23) |
| F23L (DL) | 57.81(1.60) | 0.01(0.01) | 42.17(1.58) | 56.47(2.90) | 0.03(0.03) | 43.50(2.90) |
| Y37L (DL) | 61.80(2.54) | 0(0) | 38.20(2.54) | 57.87(4.43) | 42.12(4.42) | 0.01(0.01) |
*
β-sheet = β-strand + β-bridge, helix = α-helix +310-helix + π-helix, turn = turns + bend + coil. The results are the averages of three independent simulations and the standard deviation is given in parentheses.