Example

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Example

 remarks  To be called after reading molecular structure and coordinates

                  {* Turn on the energy flag for positional ncs restraints.*}

 flags 
   include ncs 
 end

                   {* Restrain only those residues not in lattice contacts.*}

 ncs restraints
     group
       equi (segid 1 and not hydrogen and not (resid 58:66 or resid 90:94 
             or resid 127:129 or resid 156:165 or resid 325:328) )
       equi (segid 3 and not hydrogen and not (resid 58:66 or resid 90:94 
             or resid 127:129 or resid 156:165 or resid 325:328) )
       equi (segid 5 and not hydrogen and not (resid 58:66 or resid 90:94 
             or resid 127:129 or resid 156:165 or resid 325:328) )

       weight-ncs=300.
       sigb=1.0
    end
   
    group
      equi (segid 2 and not hydrogen and not (resid 10:12 or resid 26:28))
      equi (segid 4 and not hydrogen and not (resid 10:12 or resid 26:28))
      equi (segid 6 and not hydrogen and not (resid 10:12 or resid 26:28))

                              {* Put looser restraints on the second group.*}
      weight-ncs=200.
      sigb=1.5     
    end
    
    ?                              {*Print the NCS relations when starting.*}
 end
Xplor-NIH 2024-09-13