Table 2.

Comparison of six selected O_i−1-C_i−1-N_i−H_i^N dihedral angles in both the AIMD and AMBER MD calculations with experimental measurements.

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.