. 2015 Nov 24;7(2):1496–1507. doi: 10.1039/c5sc03447g

Table 2. Root mean square deviations (RMSD) ^a .

RMSD (Å)	0W//EXP	84W//EXP	172W//EXP
Backbone^a	0.781	0.432	0.381
α-Helix A^b	0.442	0.243	0.177
α-Helix B^b	0.672	0.360	0.274
β-Sheet^b	0.551	0.364	0.297
Random coil^b	1.148	0.547	0.593

^aValues in Å with respect to the experimental crambin crystal structure (EXP) after full B3LYP-D*/6-31G(d,p) optimization as computed for ^aall backbone atoms, ^bbackbone atoms of defined regions (cf.Fig. 1c) in the cases: 0W: optimized with 0H₂O per cell; 84W: optimized with 84H₂O per cell; 172W: optimized with 172H₂O per cell.

Table 2. Root mean square deviations (RMSD) a .

Table 2. Root mean square deviations (RMSD) ^a .