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. Author manuscript; available in PMC: 2011 Oct 25.
Published in final edited form as: J Chem Inf Model. 2010 Oct 25;50(10):1781–1789. doi: 10.1021/ci100135f

Figure 2.

Figure 2

Dihedral angles used to identify the conformations of the N-acetyl-N'-methylamide derivatives of trans-(βPro)Arg and cis-(βPro)Arg studied in this work. The (φ,ψ) dihedral angles are defined by the atoms in the backbone, whereas the side-chain dihedral angles χi and ξi are given by the pyrrolidine atoms and the exocyclic side-chain atoms, respectively. In particular, φ and χ0 are defined as C(O)–N–Cα–C(O) and Cδ–N–Cα–Cβ, respectively. The dihedral angle ξ1 is given by Cα–Cβ–C(H2)–C(H2).