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NQ-Flipper: validation and correction of asparagine/glutamine amide rotamers in protein crystal structures.

Weichenberger CX, Sippl MJ

Center of Applied Molecular Engineering, University of Salzburg, Jakob Haringerstrasse 5, 5020 Salzburg, Austria.

The error rate of asparagine (Asn) and glutamine (Gln) amide rotamers in protein crystal structures is in the order of 20% and as a consequence the current Protein Database (PDB) contains approximately half a million incorrect Asn and Gln side-chain rotamers. Here we present NQ-Flipper, a web service based on knowledge-based potentials of mean force to automatically detect and correct erroneous rotamers. We achieve excellent agreement with expert curated data.

Published 24 May 2006 in Bioinformatics, 22(11): 1397-8.
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