Major Pepsin Inhibitor Pi-3

(All numbering and residues are taken from first PDB file)

Bending Residue Dihedral Analysis

Residue i Residue i+1 Distance of hinge axis to residue i in conformer 1 (A) Distance of hinge axis to residue i in conformer 2 (A) Change in psi (i) (deg) Change in phi (i+1) (deg) Angle of psi(i) axis to hinge axis conformer 1 (deg) Angle of psi(i) axis to hinge axis conformer 2 (deg) Percentage Progress  THR-14   VAL-15  6.8 6.9 32.9 -17.9 35.7 44.9 135.1  VAL-15   LYS-16  8.0 8.2 18.2 -11.9 87.4 89.6 -7.8  LYS-16   ASP-17  11.4 11.5 -2.9 -0.6 140.5 136.2 -23.8 Graph shows rotational transition at bending residues and can be used to identify hinge bending residues. Probably only informative for interdomain rotations greater than 20 degrees

Residue i Residue i+1 Distance of hinge axis to residue i in conformer 1 (A) Distance of hinge axis to residue i in conformer 2 (A) Change in psi (i) (deg) Change in phi (i+1) (deg) Angle of psi(i) axis to hinge axis conformer 1 (deg) Angle of psi(i) axis to hinge axis conformer 2 (deg) Percentage Progress  VAL-20   PHE-21  5.3 5.3 -0.5 5.1 151.6 152.0 29.3  PHE-21   VAL-22  5.5 5.6 2.8 -1.1 57.8 60.2 -4.2  VAL-22   ALA-23  2.7 2.7 -0.4 0.6 150.4 152.4 -0.6 Graph shows rotational transition at bending residues and can be used to identify hinge bending residues. Probably only informative for interdomain rotations greater than 20 degrees

Residue i Residue i+1 Distance of hinge axis to residue i in conformer 1 (A) Distance of hinge axis to residue i in conformer 2 (A) Change in psi (i) (deg) Change in phi (i+1) (deg) Angle of psi(i) axis to hinge axis conformer 1 (deg) Angle of psi(i) axis to hinge axis conformer 2 (deg) Percentage Progress  THR-28   MET-29  6.2 6.0 6.3 -12.7 67.2 66.5 -43.0  MET-29   LEU-30  7.2 6.9 3.5 5.8 43.5 35.3 81.6  LEU-30   GLU-31  5.3 5.2 3.5 -0.6 31.1 31.6 33.5 Graph shows rotational transition at bending residues and can be used to identify hinge bending residues. Probably only informative for interdomain rotations greater than 20 degrees

Residue i Residue i+1 Distance of hinge axis to residue i in conformer 1 (A) Distance of hinge axis to residue i in conformer 2 (A) Change in psi (i) (deg) Change in phi (i+1) (deg) Angle of psi(i) axis to hinge axis conformer 1 (deg) Angle of psi(i) axis to hinge axis conformer 2 (deg) Percentage Progress  PRO-64   PHE-65  5.4 5.4 11.1 -5.0 84.2 81.8 -1.5  PHE-65   CYS-66  1.6 1.7 -2.0 12.2 163.5 160.4 89.4  CYS-66   GLY-67  1.8 1.6 -6.2 9.2 115.9 111.7 17.6 Graph shows rotational transition at bending residues and can be used to identify hinge bending residues. Probably only informative for interdomain rotations greater than 20 degrees