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On 16/08/11 10:40, Lecher, Justin wrote: > Hi all, > > I like to use Aria to calculate the structure of a short peptide with a > pyroglutamate at the Nterminus. The assignment through analysis was easy > using a PCA as Nterminal aminoacid in the sequence. But neither the > creation of an aria project.xml through extendNMR nor a manual setup > through aria GUI works. Both ways give an error related to an unknown > amino acid. > > Could someone please point me to the correct way to setup the run and > calculate the structure? Where do I need to include the additional > topa/para definitions? > > > Thanks justin > > Sorry wrong list. :| -- Justin Lecher Institute of Complex Systems ICS-6 Structural Biochemistry Research Centre Juelich 52425 Juelich, Germany phone: +49 2461 61 2117