VMD-L Mailing List

From: Charles_at_Schwieters.org
Date: Tue May 03 2005 - 05:52:56 CDT

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Hello Amarda--

  Your question seems to be a it off-topic for the VMD list. Next time
you might try the xplor-nih or cnsbb lists.

> I am trying to understand/decode the an NOE file that is supposed to show
> NOE distance restraints. I am not sure whether the format it is written in
> is Xplor, but I am confused as to what information it provides.
>
> Here is a line sample:
>
> assign ((resid 1 and name HA)) ((resid 1 and name HG1)
> or
> (resid 1 and name HG2))
> 3.567 3.567 0.892 !
>

this syntax is described here:
http://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node356.html#SECTION001910000000000000000

this assignment describes a short-range NOE between the alpha proton and
one of the gamma protons (whose identity is ambiguous) on residue 1. The
nominal NOE distance is the first number, the second relates to the lower
bound on the distance, and the third specificies the upper bound.

regards--
Charles
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