Figure 5.

Visualisation of the stages of molecular dynamics simulation between model number 56 in conformation number 287 of pTTI with the enzyme trypsin. (A) Immediately before the MD, with the molecules positioned 10 A apart. (B) During MD, arginine residues are discarded, above Arg 63 and below Arg 59 (in grey, both). (C) Immediately after MD. (The colours: yellow, β-sheet; tan, β-bridge; white, coil; cyan, turn; blue, 3₁₀-helix; purple, α-helix). pTTI: Purified trypsin inhibitor from tamarind seeds.