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 -- Justin Lecher Institute of Complex Systems ICS-6 Structural Biochemistry Research Centre Juelich 52425 Juelich, Germany phone: +49 2461 61 2117
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