remarks file xtalrefine/bfactorplot.inp -- B-factors per residue
remarks specific for proteins: backbone and side chain atoms. 

                                                     {*Read structure file.*}
  {===>} structure @../generate/generate.psf end         

  {===>} coordinates @brefinement.pdb                   {*Read coordinates.*}

  {===>} vector ident (store9) ( tag )     {*This selects all residues to  *}
                                           {*be analyzed.  Change it       *}
                                           {*to analyze portions,          *}
                                           {*e.g., ( tag and segid "A" ).  *}
                                           {*"tag" assigns one unique atom *}
                                           {*per residue (see <selection>).*}
                 


  {===>} set display=bfactorplot.list end   {*Write the plot information to*}
                                            {*the specified file.          *} 

  set echo=off end                        {*Turn off echo to reduce output.*}
  set message=off end                          {*Turn off warning messages.*}
  
  evaluate ($number=0)
  for $atom_id in id ( store9 ) loop out2
      vector show norm ( b ) ( byresidue ( id $atom_id ) 
                              and ( name ca or name n or name c ) )
      evaluate ( $back=$result )
      vector show norm ( b ) ( byresidue ( id $atom_id )
                              and not ( name ca or name n or name c ) 
                              and not hydrogen )
      evaluate ( $side=$result )
      vector show elem ( resid ) ( id $atom_id )

      evaluate ($number=$number+1)
      display   $number $back $side 
  end loop out2

  set echo=on end
  set message=on end

  stop