VMD-L Mailing List

From: Amarda Shehu (shehua_at_cs.rice.edu)
Date: Mon May 02 2005 - 18:56:34 CDT

Hello all,

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 !

I do not understand why it gives me three numbers. This file is supposed
to show NOE derived distance restraints, and I am thinking this file
specifies inter-proton distances, but I do not understand its format.

Any help would be greatly appreciated,
Amarda.

***********************************
Amarda Shehu,
Graduate Student, Computer Science,
Rice University.
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