Hi,
The format converter output for NOE constraints ( for CNS/XPLOR-NIH) is
shown below:
===============================================================================
ASSI { 183}
(( segid " A" and resid 5 and name HN ))
(( segid " A" and resid 4 and name HN ))
4.059 1.012 1.012 peak 183 weight 1.00000E+00 volume
1.40098E+04 ppm1 8.425 ppm2 8.277
===============================================================================
Both XPLOR-NIH ( I am using 2.20) and CNS (1.21) give error messages with
this format.
%NOE-ERR: problem at 183 8.425 8.277
%NOESET-ERR: error in selection - no atoms spec.
The accepted format for XPLOR-NIH/CNS will be something like this:
===============================================================================
assign (resid 5 and name HN) (resid 4 and name HN) 5.0 1.0 1.0 !
(peak information, XPLOR/CNS will ignore everything after !)
===============================================================================
I, also, have tried using the option 'use one line per constraint item'
while exporting the constraints; but it still gives the same type of tbl
file as mentioned in the beginning.
Thanks,
Regards,
Lalit Deshmukh
University of Connecticut,
Storrs, CT 06269
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