Dear Charles / all I have a question concerning an atom selection in a special case. I need to make a restraint between a proton and the exact center of an aromatic ring (in this case the 6-ring in a tryptophan indole). So far, I've tried to define it as an NOE in the following way:
ASSIGN (RESID 19 AND NAME HE3) ( (RESID 20 AND NAME CE2) or (RESID 20 AND NAME CZ3) ) 2.5 1.0 1.0 and setting avetype to SUM for this restraint. It was evident, that the 19 HE3 either was restrained to CE2 OR CZ3 and not in between them. How should I write the NOE in order to select the center of the tryptophan ring - is this possible? Best regards -- Dr. Kaare Teilum Associate Professor Structural Biology and NMR Laboratory Department of Biology, University of Copenhagen Copenhagen Biocenter, room 3.1.31 Ole Maal?es Vej 5, DK-2200 Copenhagen N phone: +45 35 32 20 29 email: kaare.teilum at bio.ku.dk -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20111102/0dc07a51/attachment.html
