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Table 2 Number of conformers required to achieve 90% of the MS-HO partition function, \(N_{90}\), at 300 K. The table also collects the highest relative electronic, \(E^{\mathrm{max}}\), and free, \(G^{\mathrm{max}}\), energies within the considered conformers. Finally, it also includes the maximum contribution of a single conformer (\(\chi _i^{\mathrm{max}}\)) to the partition function

From: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

Amino acid \(N_{90}\) \(E^{\mathrm{max}}\) \(G^{\mathrm{max}}\) \(\chi _i^{\mathrm{max}}\) (%)
Asp 16 2.782 3.220 17.4
Glu 66 3.312 4.601 16.9
Ala 6 1.388 1.361 57.8
Gly 5 1.086 1.138 57.3
Ile 23 2.106 3.131 33.1
Leu 19 1.931 3.298 52.4
Pro 4 1.313 0.676 45.1
Val 12 1.830 1.794 32.1
Asn 9 3.266 1.963 53.1
Gln 53 4.208 3.965 13.0
Phe 10 2.745 1.542 28.2
Trp 14 3.429 2.571 48.6
Tyr 16 2.980 1.809 18.5
Arg 80 4.333 5.653 47.3
HisD 4 2.213 1.875 78.9
HisE 5 2.491 2.261 70.6
Lys 667 5.490 5.232 1.7
Ser 12 2.627 2.118 29.6
Thr 11 3.036 2.303 38.7
Cys 16 3.597 2.708 31.1
Met 79 4.120 3.829 15.0