I want to compare two sets of coordinates (starting and finishing models for molecular replacement) and output distances
between pairs.
Can anyone suggest a way of doing this. The atoms have the same atom names but not all atoms in the starting model are
in the final.
LSQKAB does this and outputs the full table of pair distances but it does impose what it thinks is the best
transformation and actually moves the coordinates significantly in some cases.
COMPAR outputs average by residue which is quite useful, but not what I want, but I need to remember how to recompile as
the default arrays are not big enough
Uppsala RMSPDB appeared not to deal with the missing atom problem
If anyone has a piece of software that would do this it would be great.
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck, University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX
email [email protected]
Telephone 020-7631-6852 (Room G57 Office)
020-7631-6800 (Department Office)
Fax 020-7631-6803
If you want to access me in person you have to come to the crystallography
entrance
and ring me or the department office from the internal phone by the door
