next up previous
Next: By-residue RMS Deviation Up: Obtaining Output Previous: Centering the Coordinates

Details of the Fitting

More details about the fitting may be obtained by using the MATRIX command. This displays the centres of geometry, the rotation matrix and the translation vector which is the vector between the centres of geometry. Thus to superimpose the mobile structure onto the reference structure using these data, you should translate the mobile set to the origin, apply the rotation matrix, translate back to the original centre of geometry and finally apply the translation vector.

Note that the rotation matrix is not orthogonal and cannot therefore be used to extract Euler angles. This is a result of the fitting method used.

The NFITTED command displays the number of atom pairs which were fitted in the last fitting operation. Note that this will not be the number of residues fitted unless you are only fitting one atom type per residue (typically C$\alpha$ atoms).



Andrew C.R. Martin
2002-07-19