Table 1 Permol parameter used for the generation of distance and angle restraints from out the X-ray structure (S₂) which then are used in the MD calculation in order to create the X-ray bundle (S₂^x). Distances were calculated between every used atoms.

Confidence level

99.00%

Distances

Distance range

0.18 nm – 1.00 nm

Used atoms

N, C, C_α, C_β, C_γ, C_δ, C_ε, C_ζ, O

Number

5248

Angles

Selected angles

ψ, φ, χ₁, χ₂, χ₂₁, χ₂₂, χ₃, χ₃₁, χ₃₂, χ₄, χ₅, χ₆

Number

321