Table 2.
Residue | Oi−1-Ci−1-Ni−HiN dihedral (°) | ||
---|---|---|---|
Crystall structure | AIMD with FB-GMFCC | AMBER MD with ff14SB | |
LYS13 | 12.88 | 5.91 | 1.84 |
VAL21 | 9.69 | 11.91 | 6.27 |
TYR3 | −9.34 | −8.23 | 0.74 |
TYR45 | 7.70 | 1.21 | 1.64 |
THR49 | 7.36 | 2.36 | 5.32 |
PHE52 | −6.54 | −7.72 | −1.50 |
The calculated values were averaged from the trajectories.