Figure 5. Rotamer Libraries Accurately Capture Experimentally Determined Rotamers.

root-mean-square error in degrees for the nearest rotamer across all resolved β³-amino acid samples in the PDB. The number of examples of that β-amino acid are above each bar. No data exist on β³-homocysteine or β³-homohistidine, and rotamer libraries do not apply to β³-homoalanine or β³-homoglycine. Errors are comparable with those found in prior work on fitting peptoid and non-canonical amino acid rotamer libraries (Renfrew et al., 2012, 2014) and to the effective uncertainty of Dunbrack rotamer libraries (see the STAR Methods).