. 2019 Oct 22;4(19):18049–18060. doi: 10.1021/acsomega.9b01885

Table 2. Backbone and Side Chain Torsion Angles of cFEE Structures As Determined by DFT calculations^a.

DFT calculation at the B3LYP/6-31G(d) level on the hexapeptide embedded in a polarizable continuum mimicking methanol.

For the graphical representations, see Figure 6. Torsion angles are expressed in degrees. φ, ψ, and ω refer to the backbone torsion angles of the residues involved in the structure of the hexapeptide.χ₁, χ₂, and χ₃ torsion angles allow the orientation of the side chain of a given residue to be determined. Asterisk (*) corresponds to side-chain torsion angles of the cysteine (Cys¹-Cys⁶) moiety that are reported in Figure 7 along with the corresponding graphical representation of the disulfide bridge.

Table 2. Backbone and Side Chain Torsion Angles of cFEE Structures As Determined by DFT calculationsa.

Table 2. Backbone and Side Chain Torsion Angles of cFEE Structures As Determined by DFT calculations^a.