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3D NOE-NOE Example

The following example shows how to set up the 3D NOE-NOE function for refinement. For further reading, the reader is referred to Habazettl et al. (1992b,a) and Bernstein et al. (1993).

noe                                                 {* Read NOE restraints.*}
  reset
  nrestraints = 1000                            {* Allocate space for NOEs.*}

  ceiling = 100                 {* Maximum energy constant that is allowed.*}

  class      noenoe 

        {* The following is a partial list of the NOE-NOE intensity table. *}
        {* Note that all entries come in pairs; only the first three reals *}
        {* of each pair are important.                                     *}
                      
assign (resid 23 and name hd1#)(resid 29 and name ha1) 0.251 0.23 0.543 
assign (resid 29 and name ha1 ) (resid 23 and name hn) 0 0 0 
 
assign (resid 29 and name ha1) (resid 28 and name ha) 0.251 0.178 0.543 
assign (resid 28 and name ha) (resid 29 and name hn)  0 0 0 
 
assign (resid 29 and name ha2) (resid 28 and name ha) 0.501 0.35 1.08
assign (resid 28 and name ha) (resid 29 and name hn) 0 0 0 
 

  averaging  noenoe cent
  potential  noenoe 3dpo
  scale      noenoe 50.                    {* This is the energy constant. *}              
  rswitch    noenoe 0.000002801    {* This scales the observed intensities.*}
  ncount     noenoe 2

end

Xplor-NIH 2024-09-13