The Cbd was calculated as a function of τ using AcAlaNHMe model, for φ/ψ corresponding to β_sheet, α, polyProlineII, Lα, γ’ , II’ and γ.
In all cases the scan along the τ angle (12 points ranging from 100 to 122 degrees, the sampling at 2°) has been performed by keeping fixed φ,ψ and τ, while optimizing all remaining degrees of freedom. All computations has been done with B2PLYP-D3 double hybrid DFT method and maug-cc-pVTZ basis set, considering both vacuum and solvent (water). At each point along scan the initial structural parameters (except φ,ψ and τ) have been kept as resulting from CDL (from elbow) all initial and optimized structures (PDB files) are collected in Cbd_tau_scan_start_opt_pdb.zip.