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. Author manuscript; available in PMC: 2008 Jul 15.
Published in final edited form as: J Phys Chem B. 2008 Apr 10;112(17):5470–5478. doi: 10.1021/jp711484f

Figure 2.

Figure 2

Comparison of dipole moments μEPAC, calculated with EPAC charges, with dipole moments μB3LYP computed directly at the B3LYP/6-31G(d,p) level for 172 representative conformations of Ac–X–NHMe not used for parametrization; units in Debyes: (a) aliphatic residues Ala (red), Val (blue), Leu (green), and Ile (open); (b) nonpolar residues Gly (red), Pro (blue), Cys (green), and Met (open); (c) aromatic residues His(δ) (red), His(ε) (blue), Phe (green), Tyr (open), and Trp (yellow); (d) polar residues Asn (red), Gln (blue), Ser (green), and Thr (open); (e) charged-neutral residues Lys (red), Arg (blue), Asp (green), and Glu (open); (f) charged-ionized residues Lys+ (red), Arg+ (blue), His+ (green), Asp− (open), and Glu− (yellow).