Extra commands (EXTRA)

Introduction.

The command EXTRA will bring you to the so-called EXTRA menu. This menu holds a multitude of options that were hard to place in any other menu because they logically did not really belong anywhere.

Protein folding analysis

Several commands in this menu start with FOLD, these commands all have to do with protein folding analysis and prediction.

These commands are experimental, and are still being worked on.

Angles between helices

The angle between a pair of helices (HELANG)

The command HELANG will cause WHAT IF to prompt you for two residue ranges. You are supposed to give helical ranges, but you can try to fudge WHAT IF... The best helical axis is calculated for each of the ranges, and the angle between these two axes is calculated.

Angles between helices (HELANS)

THe command HELANS will cause WHAT IF to calculate the angles between all helix pairs in the soup. As output the residues that make the helices and the angle in degrees is given for every pair. A + sign is added to every pair of helices that makes at least one inter helical atomic contact.

Angles between helices in the database (HLANDB)

The command HLANDB will cause WHAT IF to loop over its entire databes and calculate the interhelix angel for every pair of helices that shares at least one atomic contact. The results are tabulated in a histogram where every bin represents one degree spread in angle. Two numbers are given per bin, the actual counts, and a smoothed number (moving average over a window of 11 degrees).

Other options

Randomizing coordinates (RANDOM)

The command RANDOM will prompt you for a molecul number. All atoms in this molecule get a random translation in the range -0.25 till 0.25 Angstrom added (independently) to each of their three coordinates. The average movements of atoms will thus not have a gaussian distribution.

Nevertheless, this option is nice to check refinement or energy minimization techniques, and to check the dependence of certain algorithms on atomic errors.