Figure 3. Dihedral angles of Torsional Bonds of Simulated Structures and Experimentally Determined Structure.
Dihedral angles of the most representative structure of model 21 of NMR experiment were shown with blue line. Dihedral angles of initial structure from the sequential search of torsional global energy minima following the concept of cotranslational folding were shown with orange line. Dihedral angles of final structure from the iterative optimization according to the search sequence base on torsional property were shown with yellow line. While experimental structure showed rather regular oscillation along the 0ยบ line, simulated structures mainly showed positive angles in the N-terminal region. Though initial structure and final structure are similar, optimized structure showed strong deviation in the C-terminal region.