Overview

In each iteration:

• energies and rms differences in coordinate header
• analysis of restraint violations in calib.out file and in .list file
• conversion of assigned peak lists to interactive format (XEASY, ANSIG, NMRView)

For the last iteration:

• conversion of restraints to MOLMOL
• print_noe.inp: noe rms/violations
• print_dih.inp: dihedral angle rms/violations
• print_coup.inp: coupling constant rms/violations
• print_geom.inp: geometrical analysis (bonds, angles...)
• cop.inp: Ramachandran plot and circular order parameter
• wellordered.inp:
  • ordered region
  • average structure
  • sequential rmsd
  • fitted ensemble
• rmsave.inp: average rms difference