Charles, Karee:
Actually, I was suggesting putting in separate restraints from the proton (res
19 HE3) to all six ring carbon atoms of residue 20. The choice of averaging
should make no difference. To place HE3, you need to know the distance from
each carbon to the ring center ("r"), and the distance from the center of the
ring to HE3 ("h"). Then just put in six separate restraints from HE3 to each
carbon with the target distances sort(r^2 +h^2). That should put HE3 where you
want it.
Keith
>-----Original Message-----
>From: xplor-nih-bounces at nmr.cit.nih.gov [mailto:xplor-nih-
>bounces at nmr.cit.nih.gov] On Behalf Of Charles Schwieters
>Sent: Wednesday, November 02, 2011 9:46 AM
>To: Kaare Teilum
>Cc: xplor-nih at nmr.cit.nih.gov
>Subject: Re: [Xplor-nih] Pseudoatom in aromatic ring
>
>
>Hello Kaare--
>
>>
>> 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?
>>
>
>As Keith wrote, Center averaging should do what you want, either in the
>Python or old XPLOR interface. Perhaps there's a problem with the
>syntax? Brief examples of setting up the noe term can be found in
>python/tests/noeTest*.py and in test/noetest*.inp
>
>If you can find a case where the distance is definitely not between the
>atom in the first selection and the center position of the atoms in the
>second, it is a bug, and I'd like to know about it.
>
>best regards--
>Charles
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