Fig 2. Three-dimensional structure prediction of the PvMSP9 RIRII domain.

(A) 3D model of the PvMSP9 domain constructed using the Robetta algorithm. Red structures depict alpha helices, while the disordered region is represented in green. A small beta sheet was found between residues 850 and 858. (B) B-factor as calculated by GROMACS after 10ns simulation. The thicker segments represent the most flexible regions, while the thinnest represent the most rigid. (C) Electrostatic surface of the disordered region, showing a predominantly negative segment in red. (D) Same region show in B, without the electrostatic surface, showing the region 793–866 highlighted in green. The color scale was set from 5 kT/e (red) to 5 kT/e (blue), as calculated by APBS.