*HEADER    MOLTEN GLOBULE STATE                    26-FEB-99   1CB3              
*TITLE     LOCAL INTERACTIONS DRIVE THE FORMATION OF NON-NATIVE                  
*TITLE    2 STRUCTURE IN THE DENATURED STATE OF HUMAN ALPHA-                     
*TITLE    3 LACTALBUMIN: A HIGH RESOLUTION STRUCTURAL CHARACTERIZATION           
*TITLE    4 OF A PEPTIDE MODEL IN AQUEOUS SOLUTION                               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: LCA;                                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MUTATION: C11A;                                                      
*COMPND   6 BIOLOGICAL_UNIT: MONOMER;                                            
*COMPND   7 OTHER_DETAILS: ACETYLATED N-TERMINUS AMIDATED C-TERMINUS             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE OF THIS PEPTIDE IS NATURALLY FOUND IN HOMO                  
*SOURCE   5 SAPIENS (HUMAN).                                                     
*KEYWDS    MOLTEN GLOBULE STATE, PROTEIN FOLDING, NON-NATIVE                     
*KEYWDS   2 INTERACTIONS, ALPHA- LACTALBUMIN                                     
*EXPDTA    NMR                                                                   
*AUTHOR    S.J.DEMAREST, Y.HUA, D.P.RALEIGH                                      
*REVDAT   1   08-JUN-99 1CB3    0                                                
restraints 
  dihedral
   
    reset

    nassign=20

! backbone

    assign (resid 3 and name c) (resid 4 and name n)
      (resid 4 and name ca) (resid 4 and name c)  2.00 -55.0 20.0 2 {* 4.9 Hz *}

    assign (resid 6 and name c) (resid 7 and name n)
      (resid 7 and name ca) (resid 7 and name c)  2.00 -65.0 25.0 2 {5.8 Hz}

    assign (resid 9 and name c) (resid 10 and name n)
      (resid 10 and name ca) (resid 10 and name c) 2.00 -65.0 25.0 2 {5.8 Hz}

   
! X1 torsional

    assign (resid 8 and name n) (resid 8 and name ca)
      (resid 8 and name cb) (resid 8 and name cg) 2.00 -60.0 -35.0 2 {E.COSY}

end

#------

                                       {* Read NOE restraints.*}
 
        {* 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.                                     *}

                                                 {Dfrg10croe # Contours at 2.0}

assign (resid 1 and name ha*)(resid 3 and name hn) 1.8 0 4.7  {1 @ 1.1}   
assign (resid 1 and name ha*)(resid 4 and name hn) 1.8 0 4.7   {1 @ 1.1}
assign (resid 1 and name ha*)(resid 2 and name hn) 1.8 0 3.0    {good 8}
assign (resid 1 and name ha*)(resid 4 and name cg) 1.8 0 6.2    {good 1}
assign (resid 1 and name ha*)(resid 2 and name ha) 1.8 0 3.7     {good 2}
!assign (resid 1 and name ha*)(resid 2 and name hg2*) 1.8 0 4.0 {good 2 streak}
!assign (resid 1 and name ha*)(resid 2 and name hd*) 1.8 0 4.0  {good 2 streak}
assign (resid 1 and name ha*)(resid 5 and name he1) 1.8 0 4.7   {1@1.1}
assign (resid 1 and name ha*)(resid 5 and name hd1) 1.8 0 4.7    {1 @ 1.5 }
assign (resid 1 and name ha*)(resid 4 and name cz) 1.8 0 6.2    {1 @ 1.5}

assign (resid 2 and name hn)(resid 3 and name hn) 1.8 0 2.7    {good 3}
assign (resid 2 and name hn)(resid 2 and name ha) 1.8 0 2.0    {good 5}
assign (resid 2 and name hn)(resid 2 and name hb) 1.8 0 2.0    {good 7}
assign (resid 2 and name hn)(resid 2 and name hg11) 1.8 0 2.7  {good 5 - upfld}
assign (resid 2 and name hn)(resid 2 and name hg12) 1.8 0 2.9  {good 4 - dnfld}
assign (resid 2 and name hn)(resid 2 and name hg2*) 1.8 0 3.7  {good 4}

assign (resid 2 and name ha)(resid 3 and name hn) 1.8 0 1.6   {good 9}
assign (resid 2 and name ha)(resid 2 and name hb) 1.8 0 2.0   {good 7}  
assign (resid 2 and name ha)(resid 2 and name hg11) 1.8 0 2.9 {good 4}
assign (resid 2 and name ha)(resid 2 and name hg12) 1.8 0 2.4 {good 5}
assign (resid 2 and name ha)(resid 2 and name hd*) 1.8 0 3.5  {good 5}
assign (resid 2 and name ha)(resid 2 and name hg2*) 1.8 0 3.3 {good 6}
assign (resid 2 and name ha)(resid 5 and name hd1) 1.8 0 2.7   {good 2}
assign (resid 2 and name ha)(resid 5 and name hz2) 1.8 0 3.2 {good 1}
assign (resid 2 and name ha)(resid 4 and name hn) 1.8 0 3.2   {good 1 @ 1.5}
!assign (resid 2 and name ha)(resid 5 and name hn) 1.8 0 3.2 {good 1}

! assignment from dhlx318K

assign (resid 2 and name ha)(resid 5 and name hn) 1.8 0 3.2 {good 1}

! end assignment from 318k


assign (resid 2 and name hb)(resid 2 and name hg2*) 1.8 0 2.5  {good 7}
assign (resid 2 and name hb)(resid 2 and name hd*) 1.8 0 2.7   {good 6}
assign (resid 2 and name hb)(resid 2 and name hg11) 1.8 0 2.7  {good 4}
assign (resid 2 and name hb)(resid 2 and name hg12) 1.8 0 2.7  {good 4}
assign (resid 2 and name hb)(resid 4 and name cz) 1.8 0 5.2   {good 1}

assign (resid 2 and name hg12)(resid 2 and name hg11) 1.8 0 1.8  {good 10}
assign (resid 2 and name hg12)(resid 2 and name hd*) 1.8 0 2.6  {good 8}
assign (resid 2 and name hg12)(resid 2 and name hg2*) 1.8 0 3.3  {good 4}
!assign (resid 2 and name hg12)(resid 5 and name hd1) 1.8 0 2.7 {good 3}

assign (resid 2 and name hg11)(resid 2 and name hg2*) 1.8 0 2.8  {good 5}
assign (resid 2 and name hg11)(resid 2 and name hd*) 1.8 0 2.8   {good 5}

assign (resid 2 and name hg2*)(resid 3 and name hn) 1.8 0 3.7   {good 4}
assign (resid 2 and name hg2*)(resid 4 and name cg) 1.8 0 6.2  {good 1}
assign (resid 2 and name hg2*)(resid 4 and name cz) 1.8 0 5.7  {good 2}

assign (resid 2 and name hd*)(resid 4 and name cz) 1.8 0 5.7   {good 2}
assign (resid 2 and name hd*)(resid 4 and name cg) 1.8 0 6.2   {good 1}
assign (resid 2 and name hd*)(resid 5 and name he1) 1.8 0 4.7 {good 2@1.0} 


assign (resid 2 and name hd*)(resid 5 and name hd1) 1.8 0 3.7 {good 5}
assign (resid 2 and name hg12)(resid 5 and name hd1) 1.8 0 2.7  {good 3} 
assign (resid 2 and name hd*)(resid 5 and name hz3) 1.8 0 4.7  {good 2}

assign (resid 5 and name he3)(resid 9 and name hg*) 1.8 0 4.2  {good 1}
assign (resid 5 and name he3)(resid 9 and name hd*) 1.8 0 4.2  {good 1}
assign (resid 5 and name he3)(resid 9 and name he*) 1.8 0 4.2  {good 1}

assign (resid 3 and name hn)(resid 3 and name hb1) 1.8 0 2.7  {good 3}
assign (resid 3 and name hn)(resid 3 and name hb2) 1.8 0 2.2   {good 5}
assign (resid 3 and name hn)(resid 3 and name ha) 1.8 0 2.2   {good 5}
assign (resid 3 and name hn)(resid 4 and name hn) 1.8 0 2.7    {good 3}
assign (resid 3 and name hn)(resid 2 and name hb) 1.8 0 2.7   {good 3}

assign (resid 3 and name ha)(resid 4 and name hn) 1.8 0 1.7    {good 8}
assign (resid 3 and name ha)(resid 3 and name hb1) 1.8 0 2.0    {good 6}
assign (resid 3 and name ha)(resid 3 and name hb2) 1.8 0 2.0    {good 6}
assign (resid 3 and name ha)(resid 6 and name hb1) 1.8 0 3.2    {good 1}
assign (resid 3 and name ha)(resid 6 and name hb2) 1.8 0 3.7   {good 1@1.5}
assign (resid 3 and name ha)(resid 6 and name hd2*) 1.8 0 4.2    {good 1-2}
assign (resid 3 and name ha)(resid 2 and name hg2*) 1.8 0 4.2   {good 1}

assign (resid 3 and name hb2)(resid 4 and name hn) 1.8 0 3.7  {good 2@1.1}

assign (resid 4 and name hn)(resid 5 and name hn) 1.8 0 2.7   {good 3}
assign (resid 4 and name hn)(resid 4 and name cg) 1.8 0 4.2    {good 2}
assign (resid 4 and name hn)(resid 4 and name ha) 1.8 0 2.0   {good}
assign (resid 4 and name hn)(resid 4 and name hb1) 1.8 0 2.0   {good}
assign (resid 4 and name hn)(resid 4 and name hb2) 1.8 0 2.0    {good}

assign (resid 4 and name ha)(resid 5 and name hn) 1.8 0 2.0    {good 6}
assign (resid 4 and name ha)(resid 4 and name cg) 1.8 0 3.5    {good 6}
assign (resid 4 and name ha)(resid 4 and name hb1) 1.8 0 2.2    {good 5 upfld}
assign (resid 4 and name ha)(resid 4 and name hb2) 1.8 0 1.8    {good 7 dnfld}
assign (resid 4 and name ha)(resid 7 and name hb*) 1.8 0 3.7    {good 4}
assign (resid 4 and name ha)(resid 2 and name hg2*) 1.8 0 3.7   {good 2}
assign (resid 4 and name ha)(resid 7 and name hn) 1.8 0 2.7    {good 2-chk}
!assign (resid 4 and name ha)(resid 5 and name hd1) 1.8 0 3.5    {good 1-streak}
assign (resid 4 and name ha)(resid 6 and name hn) 1.8 0 3.2   {good 1 @ 1.0 wk}

assign (resid 4 and name hb1)(resid 4 and name cg) 1.8 0 3.2   {good 8}

assign (resid 4 and name hb2)(resid 4 and name cg) 1.8 0 3.5   {good 7}

assign (resid 4 and name cg)(resid 5 and name ha) 1.8 0 4.7   {good 4}
assign (resid 4 and name cg)(resid 5 and name hd1) 1.8 0 4.7    {good 3}
assign (resid 4 and name cg)(resid 5 and name hn) 1.8 0 5.7     {good 1 @ 1.5}

!assign (resid 4 and name hd*)(resid 5 and name hz3) 1.8 0 4.2   {good 2}
assign (resid 4 and name cg)(resid 8 and name he1) 1.8 0 4.7   {good 3}
assign (resid 4 and name cg)(resid 8 and name hd2) 1.8 0 4.7   {good 3}
!assign (resid 4 and name hd*)(resid 5 and name hh2) 1.8 0 5.0   {good 1}

assign (resid 4 and name cz)(resid 5 and name hh2) 1.8 0 4.7  {good 3}
assign (resid 4 and name cz)(resid 8 and name he1) 1.8 0 4.7  {good 3}
assign (resid 4 and name cz)(resid 8 and name hd2) 1.8 0 4.7   {good 3}
!assign (resid 4 and name he*)(resid 2 and name hb1) 1.8 0 4.7 {1 pos @ 1.5}
!assign (resid 4 and name he*)(resid 4 and name ha) 1.8 0 4.7  {1 pos @ 1.8}
!assign (resid 4 and name he*)(resid 5 and name ha) 1.8 0 4.7   {1 pos @ 2.0}
assign (resid 4 and name cz)(resid 8 and name hb1) 1.8 0 5.2   {good 1}
assign (resid 4 and name cz)(resid 8 and name hb2) 1.8 0 5.2   {good 1}
assign (resid 4 and name cz)(resid 5 and name hd1) 1.8 0 4.7   {good 3}

assign (resid 5 and name hn)(resid 6 and name hn) 1.8 0 2.7   {good 2}
assign (resid 5 and name hn)(resid 5 and name hd1) 1.8 0 3.2   {good 1}
assign (resid 5 and name hn)(resid 5 and name ha) 1.8 0 2.2   {good 5}
assign (resid 5 and name hn)(resid 5 and name hb1) 1.8 0 2.7   {good 4}
assign (resid 5 and name hn)(resid 5 and name hb2) 1.8 0 2.7   {good 4}
assign (resid 5 and name hn)(resid 4 and name hb1) 1.8 0 2.7   {good 3}

assign (resid 5 and name ha)(resid 7 and name hn) 1.8 0 3.7    {good 1 @ 1.3}
assign (resid 5 and name ha)(resid 6 and name hn) 1.8 0 2.0    {good 6}
assign (resid 5 and name ha)(resid 5 and name hb1) 1.8 0 2.0   {good 8}
assign (resid 5 and name ha)(resid 5 and name hb2) 1.8 0 2.0    {good 6*}
assign (resid 5 and name ha)(resid 5 and name hd1) 1.8 0 2.4    {good 5}
assign (resid 5 and name ha)(resid 8 and name hb1) 1.8 0 3.7    {good 1}

assign (resid 5 and name hb*)(resid 5 and name hd1) 1.8 0 2.7   {good 6}

!assign (resid 5 and name hd1)(resid 6 and name ha) 1.8 0 3.7    {good 2}
assign (resid 5 and name he3)(resid 9 and name ha) 1.8 0 3.7 {good 1}

assign (resid 5 and name he3)(resid 2 and name ha) 1.8 0 3.7   {good 1}

assign (resid 6 and name hn)(resid 7 and name hn) 1.8 0 2.7    {good 3}
assign (resid 6 and name hn)(resid 6 and name ha) 1.8 0 2.2    {good 5}
assign (resid 6 and name hn)(resid 6 and name hb1) 1.8 0 2.2   {good 5}
assign (resid 6 and name hn)(resid 6 and name hb2) 1.8 0 1.8   {good 6}
assign (resid 6 and name hn)(resid 5 and name hb2) 1.8 0 3.7   {good 1 @ 1.2}
assign (resid 6 and name hb2)(resid 7 and name hn) 1.8 0 3.0    {good 2}
assign (resid 6 and name hb1)(resid 7 and name hn) 1.8 0 3.7   {good 1}

assign (resid 6 and name ha)(resid 6 and name hb1) 1.8 0 2.0   {good 6}
assign (resid 6 and name ha)(resid 6 and name hb2) 1.8 0 2.3   {good 5}
assign (resid 6 and name ha)(resid 7 and name hn) 1.8 0 2.0    {good ~6}
assign (resid 6 and name ha)(resid 6 and name hd1*) 1.8 0 2.4  {good 8}
assign (resid 6 and name ha)(resid 6 and name hd2*) 1.8 0 3.3  {good 3}

assign (resid 7 and name hn)(resid 8 and name hn) 1.8 0 2.7    {good 3}
assign (resid 7 and name hn)(resid 7 and name ha) 1.8 0 2.0    {good ~6}
assign (resid 7 and name hn)(resid 7 and name hb*) 1.8 0 2.7   {good 8}

assign (resid 7 and name ha)(resid 7 and name hb*) 1.8 0 2.7   {good 9}
assign (resid 7 and name ha)(resid 8 and name hn) 1.8 0 2.0    {good 7}

assign (resid 7 and name hb*)(resid 8 and name hn) 1.8 0 3.7    {good 3}
assign (resid 7 and name hb*)(resid 8 and name he1) 1.8 0 3.7    {good 3}

assign (resid 8 and name hn)(resid 9 and name hn) 1.8 0 2.7     {good 2}
assign (resid 8 and name hn)(resid 8 and name ha) 1.8 0 2.2     {good 5}  
assign (resid 8 and name hn)(resid 8 and name hb1) 1.8 0 2.2    {good 5}

assign (resid 8 and name ha)(resid 9 and name hn) 1.8 0 1.8     {good 8}
assign (resid 8 and name ha)(resid 8 and name hb2) 1.8 0 2.0    {good 7}
assign (resid 8 and name ha)(resid 8 and name hb1) 1.8 0 2.7    {good 4}
!assign (resid 8 and name ha)(resid 11 and name hn) 1.8 0 3.5  {good -ch}
assign (resid 8 and name ha)(resid 11 and name hb1) 1.8 0 3.7  {good 1@1.5}

assign (resid 8 and name hb2)(resid 8 and name hd2) 1.8 0 2.0   {good 6}
!assign (resid 8 and name hb2)(resid 3 and name hn) 1.8 0 3.0 {ugly peak}
assign (resid 8 and name hb2)(resid 9 and name hn) 1.8 0 3.7    {good 1}
assign (resid 8 and name hb2)(resid 8 and name he1) 1.8 0 3.7   {good 1 @ 1.8}

assign (resid 8 and name hb1)(resid 8 and name hd2) 1.8 0 2.2   {good 5}
assign (resid 8 and name hb1)(resid 8 and name he1) 1.8 0 3.7   {good 1 @ 1.8}

assign (resid 8 and name he1)(resid 4 and name ha) 1.8 0 2.7    {good 3}

assign (resid 8 and name hd2)(resid 8 and name hn) 1.8 0 3.7    {good 1 @ 1.3}  
assign (resid 8 and name hd2)(resid 8 and name ha) 1.8 0 2.4    {good 5}
assign (resid 8 and name hd2)(resid 7 and name ha) 1.8 0 2.7    {good 2}
assign (resid 8 and name hd2)(resid 7 and name hb*) 1.8 0 3.0   {good 5} 
assign (resid 8 and name hd2)(resid 4 and name ha) 1.8 0 2.7    {good 3}
assign (resid 8 and name hd2)(resid 9 and name hg*) 1.8 0 3.7   {good 2}

assign (resid 9 and name hn)(resid 9 and name ha) 1.8 0 2.0     {good 6}
assign (resid 9 and name hn)(resid 9 and name hb1) 1.8 0 2.2    {good 5}
assign (resid 9 and name hn)(resid 9 and name hb2) 1.8 0 2.7    {good 4}
assign (resid 9 and name hn)(resid 9 and name hg*) 1.8 0 3.3    {good 4}

assign (resid 9 and name ha)(resid 10 and name hn) 1.8 0 1.2    {good 9}
assign (resid 9 and name ha)(resid 9 and name hb1) 1.8 0 2.4    {good 5}
assign (resid 9 and name ha)(resid 9 and name hb2) 1.8 0 2.4    {good 5}
assign (resid 9 and name ha)(resid 9 and name hd*) 1.8 0 3.2    {good 4}
assign (resid 9 and name ha)(resid 9 and name hg*) 1.8 0 2.7    {good 6}

assign (resid 9 and name he*)(resid 9 and name hd*) 1.8 0 3.2   {good 5}
assign (resid 9 and name he*)(resid 9 and name hg*) 1.8 0 3.4   {good 5}

!assign (resid 9 and name he1*)(resid 11 and name hd*) 1.8 0 6.0 {careful}

assign (resid 10 and name hn)(resid 9 and name hn) 1.8 0 2.7    {good 2}
assign (resid 10 and name hn)(resid 10 and name ha) 1.8 0 2.0   {good 7}
assign (resid 10 and name hn)(resid 11 and name hn) 1.8 0 3.7   {good-ovlp 1}
assign (resid 10 and name hn)(resid 10 and name hb*) 1.8 0 2.7  {good 8}
assign (resid 10 and name hn)(resid 9 and name hb2) 1.8 0 2.7   {good 3 dnfld}
assign (resid 10 and name hn)(resid 9 and name hb1) 1.8 0 3.7   {good 1upflovr}
assign (resid 10 and name hn)(resid 11 and name hb*) 1.8 0 3.7  {good 2-ovr}

assign (resid 10 and name ha)(resid 11 and name hn) 1.8 0 2.7   {good ?ovr}
assign (resid 10 and name ha)(resid 10 and name hb*) 1.8 0 2.5  {good 9}

assign (resid 11 and name hn)(resid 11 and name hb*) 1.8 0 2.7  {good 7}

assign (resid 11 and name ha)(resid 11 and name hb1) 1.8 0 2.2  {good 6} 
assign (resid 11 and name ha)(resid 11 and name hb2) 1.8 0 2.2  {good 6}
assign (resid 11 and name ha)(resid 11 and name hd1*) 1.8 0 2.7 {good 7 upfld}
assign (resid 11 and name ha)(resid 11 and name hd2*) 1.8 0 3.0 {good 5 dnfld} 

assign (resid 12 and name hn)(resid 12 and name ha) 1.8 0 2.0   {good 7}
assign (resid 12 and name hn)(resid 12 and name h1) 1.8 0 3.3   {good 1}
assign (resid 12 and name hn)(resid 12 and name h2) 1.8 0 3.8   {good 1}
assign (resid 12 and name hn)(resid 12 and name hb*) 1.8 0 2.7  {good 7}

assign (resid 12 and name ha)(resid 12 and name h2) 1.8 0 2.0  {good 6 dnfld}
assign (resid 12 and name ha)(resid 12 and name hb*) 1.8 0 3.2 {good ?ovr}

assign (resid 12 and name hb*)(resid 12 and name h2) 1.8 0 3.2  {good 2}

{v.wk, wk, v.med., med., str}
{ <=1  >1   5      >5    9  }

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0          1H        ACE  14  -0.704  -9.006   4.033
    2   2H    ACE   0          2H        ACE  14  -1.145  -9.299   2.350
    3   3H    ACE   0          3H        ACE  14  -2.386  -9.323   3.603
    4    H    ILE   1           H        ILE   1   0.232  -7.023   2.739
    5    HA   ILE   1           HA       ILE   1  -0.994  -4.672   3.550
    6    HB   ILE   1           HB       ILE   1   0.958  -5.487   1.473
    7   1HG1  ILE   1          1HG1      ILE   1   2.235  -3.638   2.680
    8   2HG1  ILE   1          2HG1      ILE   1   0.846  -3.517   3.762
    9   1HG2  ILE   1          1HG2      ILE   1  -0.740  -3.094   1.160
   10   2HG2  ILE   1          2HG2      ILE   1   0.987  -2.749   1.146
   11   3HG2  ILE   1          3HG2      ILE   1   0.306  -3.886  -0.014
   12   1HD1  ILE   1          1HD1      ILE   1   2.229  -6.150   3.233
   13   2HD1  ILE   1          2HD1      ILE   1   2.755  -5.061   4.517
   14   3HD1  ILE   1          3HD1      ILE   1   1.129  -5.742   4.549
   15    H    ASP   2           H        ASP   2  -0.917  -5.288   0.083
   16    HA   ASP   2           HA       ASP   2  -2.559  -5.001  -1.584
   17   1HB   ASP   2          1HB       ASP   2  -3.564  -6.670   0.246
   18   2HB   ASP   2          2HB       ASP   2  -4.679  -5.328   0.504
   19    H    TYR   3           H        TYR   3  -4.231  -3.704   1.287
   20    HA   TYR   3           HA       TYR   3  -5.045  -1.339  -0.175
   21   1HB   TYR   3          1HB       TYR   3  -6.212  -0.815   1.874
   22   2HB   TYR   3          2HB       TYR   3  -6.352  -2.544   1.585
   23    HD1  TYR   3           HD1      TYR   3  -5.070  -4.159   2.936
   24    HD2  TYR   3           HD2      TYR   3  -4.894   0.062   3.695
   25    HE1  TYR   3           HE1      TYR   3  -4.058  -4.597   5.158
   26    HE2  TYR   3           HE2      TYR   3  -3.882  -0.374   5.912
   27    HH   TYR   3           HH       TYR   3  -2.828  -1.986   7.162
   28    H    TRP   4           H        TRP   4  -2.864  -1.740   2.665
   29    HA   TRP   4           HA       TRP   4  -1.884   0.536   3.496
   30   1HB   TRP   4          1HB       TRP   4  -0.274  -1.577   2.067
   31   2HB   TRP   4          2HB       TRP   4   0.493  -0.270   2.948
   32    HD1  TRP   4           HD1      TRP   4  -2.152  -3.025   3.637
   33    HE1  TRP   4           HE1      TRP   4  -1.841  -3.829   6.056
   34    HE3  TRP   4           HE3      TRP   4   1.602   0.072   5.106
   35    HZ2  TRP   4           HZ2      TRP   4  -0.211  -3.243   8.322
   36    HZ3  TRP   4           HZ3      TRP   4   2.529  -0.065   7.403
   37    HH2  TRP   4           HH2      TRP   4   1.626  -1.722   9.014
   38    H    LEU   5           H        LEU   5  -0.929  -0.486   0.221
   39    HA   LEU   5           HA       LEU   5   0.494   1.593  -0.796
   40   1HB   LEU   5          1HB       LEU   5  -0.009  -0.161  -2.240
   41   2HB   LEU   5          2HB       LEU   5  -1.718  -0.149  -1.819
   42    HG   LEU   5           HG       LEU   5  -1.891   2.077  -3.029
   43   1HD1  LEU   5          1HD1      LEU   5   0.548   2.583  -2.961
   44   2HD1  LEU   5          2HD1      LEU   5   0.836   1.236  -4.061
   45   3HD1  LEU   5          3HD1      LEU   5  -0.097   2.631  -4.602
   46   1HD2  LEU   5          1HD2      LEU   5  -1.276  -0.573  -4.279
   47   2HD2  LEU   5          2HD2      LEU   5  -2.784   0.342  -4.281
   48   3HD2  LEU   5          3HD2      LEU   5  -1.460   0.823  -5.341
   49    H    ALA   6           H        ALA   6  -3.107   1.628  -0.758
   50    HA   ALA   6           HA       ALA   6  -3.103   4.519  -1.387
   51   1HB   ALA   6          1HB       ALA   6  -5.048   2.250  -1.245
   52   2HB   ALA   6          2HB       ALA   6  -5.681   3.893  -1.129
   53   3HB   ALA   6          3HB       ALA   6  -4.766   3.399  -2.553
   54    H    HIS   7           H        HIS   7  -2.600   2.916   1.427
   55    HA   HIS   7           HA       HIS   7  -4.211   4.888   3.021
   56   1HB   HIS   7          1HB       HIS   7  -3.292   2.134   3.889
   57   2HB   HIS   7          2HB       HIS   7  -4.510   3.150   4.655
   58    HD1  HIS   7           HD1      HIS   7  -6.697   1.978   4.283
   59    HD2  HIS   7           HD2      HIS   7  -4.360   1.981   0.841
   60    HE1  HIS   7           HE1      HIS   7  -8.085   0.897   2.454
   61    HE2  HIS   7           HE2      HIS   7  -6.679   0.920   0.355
   62    H    LYS   8           H        LYS   8  -1.436   2.679   3.569
   63    HA   LYS   8           HA       LYS   8   0.665   3.095   4.565
   64   1HB   LYS   8          1HB       LYS   8   0.036   5.920   3.650
   65   2HB   LYS   8          2HB       LYS   8   1.636   5.245   3.956
   66   1HG   LYS   8          1HG       LYS   8  -0.240   4.031   1.926
   67   2HG   LYS   8          2HG       LYS   8   0.874   5.331   1.503
   68   1HD   LYS   8          1HD       LYS   8   2.018   3.029   3.004
   69   2HD   LYS   8          2HD       LYS   8   1.563   2.734   1.326
   70   1HE   LYS   8          1HE       LYS   8   3.016   5.272   1.734
   71   2HE   LYS   8          2HE       LYS   8   3.969   3.817   2.086
   72   1HZ   LYS   8          1HZ       LYS   8   2.246   3.706  -0.256
   73   2HZ   LYS   8          2HZ       LYS   8   3.600   4.724  -0.381
   74   3HZ   LYS   8          3HZ       LYS   8   3.803   3.074  -0.028
   75    H    ALA   9           H        ALA   9   1.482   3.787   6.602
   76    HA   ALA   9           HA       ALA   9  -0.395   4.388   8.660
   77   1HB   ALA   9          1HB       ALA   9   2.043   3.396   8.624
   78   2HB   ALA   9          2HB       ALA   9   2.528   5.080   8.820
   79   3HB   ALA   9          3HB       ALA   9   1.505   4.310  10.033
   80    H    LEU  10           H        LEU  10   1.466   6.448   6.528
   81    HA   LEU  10           HA       LEU  10   1.792   8.807   6.525
   82   1HB   LEU  10          1HB       LEU  10  -0.255   9.742   5.863
   83   2HB   LEU  10          2HB       LEU  10  -0.508   8.023   5.580
   84    HG   LEU  10           HG       LEU  10  -1.241   8.553   8.287
   85   1HD1  LEU  10          1HD1      LEU  10  -1.492  10.893   6.827
   86   2HD1  LEU  10          2HD1      LEU  10  -3.098  10.173   6.710
   87   3HD1  LEU  10          3HD1      LEU  10  -2.390  10.499   8.292
   88   1HD2  LEU  10          1HD2      LEU  10  -2.270   7.350   5.871
   89   2HD2  LEU  10          2HD2      LEU  10  -2.690   6.994   7.546
   90   3HD2  LEU  10          3HD2      LEU  10  -3.543   8.268   6.675
   91    H    ALA  11           H        ALA  11   0.099  10.768   7.801
   92    HA   ALA  11           HA       ALA  11  -0.222  10.512  10.593
   93   1HB   ALA  11          1HB       ALA  11   2.578  10.984   9.608
   94   2HB   ALA  11          2HB       ALA  11   2.076  11.697  11.141
   95   3HB   ALA  11          3HB       ALA  11   2.024   9.948  10.923
   96   1HN   NH2  12          1HN       NH2  13  -1.394  12.076   8.446
   97   2HN   NH2  12          2HN       NH2  13  -1.187  13.719   8.817
  Start of MODEL    2
    1   1H    ACE   0          1H        ACE  14  -0.508  -9.093   3.028
    2   2H    ACE   0          2H        ACE  14  -2.247  -9.377   2.950
    3   3H    ACE   0          3H        ACE  14  -1.482  -9.013   4.496
    4    H    ILE   1           H        ILE   1   0.225  -6.989   2.840
    5    HA   ILE   1           HA       ILE   1  -1.010  -4.619   3.598
    6    HB   ILE   1           HB       ILE   1   0.937  -5.466   1.517
    7   1HG1  ILE   1          1HG1      ILE   1   0.868  -3.531   3.844
    8   2HG1  ILE   1          2HG1      ILE   1   1.736  -5.065   3.743
    9   1HG2  ILE   1          1HG2      ILE   1  -0.752  -3.075   1.233
   10   2HG2  ILE   1          2HG2      ILE   1   0.966  -2.698   1.252
   11   3HG2  ILE   1          3HG2      ILE   1   0.326  -3.825   0.062
   12   1HD1  ILE   1          1HD1      ILE   1   3.039  -4.056   1.803
   13   2HD1  ILE   1          2HD1      ILE   1   2.319  -2.506   2.240
   14   3HD1  ILE   1          3HD1      ILE   1   3.363  -3.347   3.385
   15    H    ASP   2           H        ASP   2  -0.892  -5.241   0.138
   16    HA   ASP   2           HA       ASP   2  -2.531  -4.995  -1.543
   17   1HB   ASP   2          1HB       ASP   2  -3.545  -6.753   0.012
   18   2HB   ASP   2          2HB       ASP   2  -4.471  -5.440   0.740
   19    H    TYR   3           H        TYR   3  -4.195  -3.682   1.326
   20    HA   TYR   3           HA       TYR   3  -5.047  -1.338  -0.150
   21   1HB   TYR   3          1HB       TYR   3  -6.204  -0.809   1.897
   22   2HB   TYR   3          2HB       TYR   3  -6.311  -2.548   1.645
   23    HD1  TYR   3           HD1      TYR   3  -4.974  -4.106   3.013
   24    HD2  TYR   3           HD2      TYR   3  -4.896   0.132   3.691
   25    HE1  TYR   3           HE1      TYR   3  -3.935  -4.478   5.235
   26    HE2  TYR   3           HE2      TYR   3  -3.861  -0.237   5.911
   27    HH   TYR   3           HH       TYR   3  -3.852  -3.139   7.467
   28    H    TRP   4           H        TRP   4  -2.838  -1.678   2.673
   29    HA   TRP   4           HA       TRP   4  -1.866   0.613   3.464
   30   1HB   TRP   4          1HB       TRP   4  -0.256  -1.503   2.043
   31   2HB   TRP   4          2HB       TRP   4   0.509  -0.184   2.905
   32    HD1  TRP   4           HD1      TRP   4  -2.126  -2.939   3.662
   33    HE1  TRP   4           HE1      TRP   4  -1.772  -3.719   6.084
   34    HE3  TRP   4           HE3      TRP   4   1.659   0.163   5.027
   35    HZ2  TRP   4           HZ2      TRP   4  -0.098  -3.110   8.314
   36    HZ3  TRP   4           HZ3      TRP   4   2.630   0.052   7.308
   37    HH2  TRP   4           HH2      TRP   4   1.755  -1.585   8.954
   38    H    LEU   5           H        LEU   5  -0.915  -0.445   0.201
   39    HA   LEU   5           HA       LEU   5   0.479   1.638  -0.849
   40   1HB   LEU   5          1HB       LEU   5   0.001  -0.157  -2.254
   41   2HB   LEU   5          2HB       LEU   5  -1.712  -0.143  -1.855
   42    HG   LEU   5           HG       LEU   5  -1.883   2.055  -3.107
   43   1HD1  LEU   5          1HD1      LEU   5   0.978   1.300  -3.673
   44   2HD1  LEU   5          2HD1      LEU   5   0.054   2.233  -4.850
   45   3HD1  LEU   5          3HD1      LEU   5   0.319   2.874  -3.228
   46   1HD2  LEU   5          1HD2      LEU   5  -0.984  -0.457  -4.551
   47   2HD2  LEU   5          2HD2      LEU   5  -2.638  -0.009  -4.137
   48   3HD2  LEU   5          3HD2      LEU   5  -1.752   0.914  -5.352
   49    H    ALA   6           H        ALA   6  -3.121   1.626  -0.771
   50    HA   ALA   6           HA       ALA   6  -3.167   4.493  -1.502
   51   1HB   ALA   6          1HB       ALA   6  -5.018   2.176  -1.343
   52   2HB   ALA   6          2HB       ALA   6  -5.744   3.760  -1.073
   53   3HB   ALA   6          3HB       ALA   6  -4.889   3.427  -2.580
   54    H    HIS   7           H        HIS   7  -2.576   3.008   1.352
   55    HA   HIS   7           HA       HIS   7  -4.192   4.999   2.914
   56   1HB   HIS   7          1HB       HIS   7  -3.186   2.298   3.851
   57   2HB   HIS   7          2HB       HIS   7  -4.409   3.312   4.613
   58    HD1  HIS   7           HD1      HIS   7  -6.573   2.069   4.339
   59    HD2  HIS   7           HD2      HIS   7  -4.331   2.026   0.833
   60    HE1  HIS   7           HE1      HIS   7  -7.986   0.908   2.577
   61    HE2  HIS   7           HE2      HIS   7  -6.637   0.903   0.441
   62    H    LYS   8           H        LYS   8  -1.383   5.153   1.759
   63    HA   LYS   8           HA       LYS   8   0.164   5.374   4.317
   64   1HB   LYS   8          1HB       LYS   8   1.068   5.175   1.424
   65   2HB   LYS   8          2HB       LYS   8   2.125   5.160   2.837
   66   1HG   LYS   8          1HG       LYS   8  -0.021   3.189   3.045
   67   2HG   LYS   8          2HG       LYS   8   0.996   2.923   1.629
   68   1HD   LYS   8          1HD       LYS   8   1.926   3.179   4.502
   69   2HD   LYS   8          2HD       LYS   8   1.966   1.724   3.506
   70   1HE   LYS   8          1HE       LYS   8   4.018   2.330   2.764
   71   2HE   LYS   8          2HE       LYS   8   3.304   3.791   2.053
   72   1HZ   LYS   8          1HZ       LYS   8   3.965   3.531   4.934
   73   2HZ   LYS   8          2HZ       LYS   8   5.020   4.224   3.802
   74   3HZ   LYS   8          3HZ       LYS   8   3.508   4.940   4.102
   75    H    ALA   9           H        ALA   9   2.170   7.035   2.871
   76    HA   ALA   9           HA       ALA   9   1.518   9.616   3.631
   77   1HB   ALA   9          1HB       ALA   9   3.655   8.589   2.603
   78   2HB   ALA   9          2HB       ALA   9   2.944   8.989   1.040
   79   3HB   ALA   9          3HB       ALA   9   3.303  10.269   2.199
   80    H    LEU  10           H        LEU  10   0.308   7.864   0.843
   81    HA   LEU  10           HA       LEU  10  -0.607   9.976  -0.801
   82   1HB   LEU  10          1HB       LEU  10  -0.640   7.290  -0.872
   83   2HB   LEU  10          2HB       LEU  10  -2.312   7.561  -0.379
   84    HG   LEU  10           HG       LEU  10  -2.128   7.475  -2.837
   85   1HD1  LEU  10          1HD1      LEU  10  -3.735   9.043  -1.605
   86   2HD1  LEU  10          2HD1      LEU  10  -2.605  10.340  -1.993
   87   3HD1  LEU  10          3HD1      LEU  10  -3.397   9.444  -3.290
   88   1HD2  LEU  10          1HD2      LEU  10   0.293   8.679  -2.491
   89   2HD2  LEU  10          2HD2      LEU  10  -0.574   8.657  -4.027
   90   3HD2  LEU  10          3HD2      LEU  10  -0.690  10.063  -2.970
   91    H    ALA  11           H        ALA  11  -1.925   8.691   2.208
   92    HA   ALA  11           HA       ALA  11  -4.345  10.412   1.944
   93   1HB   ALA  11          1HB       ALA  11  -4.356   7.936   2.594
   94   2HB   ALA  11          2HB       ALA  11  -3.615   8.431   4.115
   95   3HB   ALA  11          3HB       ALA  11  -5.223   9.015   3.688
   96   1HN   NH2  12          1HN       NH2  13  -2.221  12.105   2.282
   97   2HN   NH2  12          2HN       NH2  13  -2.095  12.649   3.885
  Start of MODEL    3
    1   1H    ACE   0          1H        ACE  14  -2.336  -9.326   3.446
    2   2H    ACE   0          2H        ACE  14  -0.689  -9.001   3.991
    3   3H    ACE   0          3H        ACE  14  -1.022  -9.225   2.274
    4    H    ILE   1           H        ILE   1   0.248  -6.977   2.599
    5    HA   ILE   1           HA       ILE   1  -1.024  -4.667   3.538
    6    HB   ILE   1           HB       ILE   1   0.999  -5.372   1.495
    7   1HG1  ILE   1          1HG1      ILE   1   2.219  -3.557   2.805
    8   2HG1  ILE   1          2HG1      ILE   1   0.797  -3.494   3.852
    9   1HG2  ILE   1          1HG2      ILE   1  -0.724  -3.000   1.208
   10   2HG2  ILE   1          2HG2      ILE   1   0.994  -2.617   1.283
   11   3HG2  ILE   1          3HG2      ILE   1   0.391  -3.722   0.049
   12   1HD1  ILE   1          1HD1      ILE   1   2.296  -6.058   3.270
   13   2HD1  ILE   1          2HD1      ILE   1   2.660  -5.027   4.653
   14   3HD1  ILE   1          3HD1      ILE   1   1.073  -5.783   4.511
   15    H    ASP   2           H        ASP   2  -0.831  -5.120   0.052
   16    HA   ASP   2           HA       ASP   2  -2.406  -4.752  -1.657
   17   1HB   ASP   2          1HB       ASP   2  -3.563  -6.336   0.408
   18   2HB   ASP   2          2HB       ASP   2  -4.801  -5.201  -0.129
   19    H    TYR   3           H        TYR   3  -4.199  -3.689   1.244
   20    HA   TYR   3           HA       TYR   3  -5.069  -1.289  -0.123
   21   1HB   TYR   3          1HB       TYR   3  -6.301  -0.892   1.898
   22   2HB   TYR   3          2HB       TYR   3  -6.336  -2.627   1.598
   23    HD1  TYR   3           HD1      TYR   3  -4.956  -4.169   2.945
   24    HD2  TYR   3           HD2      TYR   3  -5.086   0.046   3.751
   25    HE1  TYR   3           HE1      TYR   3  -3.953  -4.562   5.179
   26    HE2  TYR   3           HE2      TYR   3  -4.088  -0.346   5.983
   27    HH   TYR   3           HH       TYR   3  -3.594  -1.932   7.515
   28    H    TRP   4           H        TRP   4  -2.870  -1.776   2.698
   29    HA   TRP   4           HA       TRP   4  -1.959   0.570   3.553
   30   1HB   TRP   4          1HB       TRP   4  -0.259  -1.532   2.199
   31   2HB   TRP   4          2HB       TRP   4   0.426  -0.230   3.143
   32    HD1  TRP   4           HD1      TRP   4  -2.188  -3.059   3.662
   33    HE1  TRP   4           HE1      TRP   4  -1.930  -3.928   6.063
   34    HE3  TRP   4           HE3      TRP   4   1.464   0.060   5.325
   35    HZ2  TRP   4           HZ2      TRP   4  -0.377  -3.383   8.388
   36    HZ3  TRP   4           HZ3      TRP   4   2.330  -0.131   7.643
   37    HH2  TRP   4           HH2      TRP   4   1.414  -1.851   9.178
   38    H    LEU   5           H        LEU   5  -1.059  -0.599   0.328
   39    HA   LEU   5           HA       LEU   5   0.436   1.384  -0.795
   40   1HB   LEU   5          1HB       LEU   5  -0.740  -0.767  -1.698
   41   2HB   LEU   5          2HB       LEU   5  -2.030   0.322  -2.183
   42    HG   LEU   5           HG       LEU   5  -0.751   0.373  -4.104
   43   1HD1  LEU   5          1HD1      LEU   5  -0.785   2.687  -3.168
   44   2HD1  LEU   5          2HD1      LEU   5   0.779   2.374  -2.415
   45   3HD1  LEU   5          3HD1      LEU   5   0.633   2.381  -4.172
   46   1HD2  LEU   5          1HD2      LEU   5   1.454  -0.348  -2.222
   47   2HD2  LEU   5          2HD2      LEU   5   0.976  -1.111  -3.739
   48   3HD2  LEU   5          3HD2      LEU   5   1.893   0.395  -3.761
   49    H    ALA   6           H        ALA   6  -3.155   1.508  -0.661
   50    HA   ALA   6           HA       ALA   6  -3.133   4.356  -1.466
   51   1HB   ALA   6          1HB       ALA   6  -5.335   2.382  -0.778
   52   2HB   ALA   6          2HB       ALA   6  -5.590   3.977  -1.487
   53   3HB   ALA   6          3HB       ALA   6  -4.736   2.733  -2.400
   54    H    HIS   7           H        HIS   7  -2.687   2.809   1.445
   55    HA   HIS   7           HA       HIS   7  -4.193   4.917   2.958
   56   1HB   HIS   7          1HB       HIS   7  -3.263   2.206   3.944
   57   2HB   HIS   7          2HB       HIS   7  -4.461   3.264   4.684
   58    HD1  HIS   7           HD1      HIS   7  -6.609   1.954   4.456
   59    HD2  HIS   7           HD2      HIS   7  -4.464   2.015   0.892
   60    HE1  HIS   7           HE1      HIS   7  -8.051   0.818   2.702
   61    HE2  HIS   7           HE2      HIS   7  -6.762   0.876   0.538
   62    H    LYS   8           H        LYS   8  -1.226   2.899   3.108
   63    HA   LYS   8           HA       LYS   8   0.813   3.310   4.235
   64   1HB   LYS   8          1HB       LYS   8   0.118   6.027   3.068
   65   2HB   LYS   8          2HB       LYS   8   1.740   5.474   3.491
   66   1HG   LYS   8          1HG       LYS   8   0.213   3.677   1.702
   67   2HG   LYS   8          2HG       LYS   8   0.681   5.226   1.002
   68   1HD   LYS   8          1HD       LYS   8   2.529   3.831   0.544
   69   2HD   LYS   8          2HD       LYS   8   3.028   4.725   1.979
   70   1HE   LYS   8          1HE       LYS   8   2.577   2.868   3.419
   71   2HE   LYS   8          2HE       LYS   8   1.686   2.010   2.145
   72   1HZ   LYS   8          1HZ       LYS   8   3.784   2.138   0.804
   73   2HZ   LYS   8          2HZ       LYS   8   4.583   2.651   2.213
   74   3HZ   LYS   8          3HZ       LYS   8   3.863   1.113   2.153
   75    H    ALA   9           H        ALA   9   1.371   6.135   5.173
   76    HA   ALA   9           HA       ALA   9   0.937   5.917   7.915
   77   1HB   ALA   9          1HB       ALA   9   2.021   7.731   6.161
   78   2HB   ALA   9          2HB       ALA   9   0.653   8.639   6.804
   79   3HB   ALA   9          3HB       ALA   9   1.878   7.998   7.898
   80    H    LEU  10           H        LEU  10  -1.316   7.054   5.439
   81    HA   LEU  10           HA       LEU  10  -3.617   7.574   5.573
   82   1HB   LEU  10          1HB       LEU  10  -3.781   5.325   6.394
   83   2HB   LEU  10          2HB       LEU  10  -3.137   5.787   7.970
   84    HG   LEU  10           HG       LEU  10  -5.565   7.249   7.100
   85   1HD1  LEU  10          1HD1      LEU  10  -5.763   4.699   6.470
   86   2HD1  LEU  10          2HD1      LEU  10  -5.941   4.482   8.211
   87   3HD1  LEU  10          3HD1      LEU  10  -7.085   5.492   7.327
   88   1HD2  LEU  10          1HD2      LEU  10  -4.098   6.774   9.462
   89   2HD2  LEU  10          2HD2      LEU  10  -5.621   7.651   9.319
   90   3HD2  LEU  10          3HD2      LEU  10  -5.628   5.924   9.678
   91    H    ALA  11           H        ALA  11  -4.019   9.718   6.008
   92    HA   ALA  11           HA       ALA  11  -3.414  10.773   8.737
   93   1HB   ALA  11          1HB       ALA  11  -3.624  11.842   5.954
   94   2HB   ALA  11          2HB       ALA  11  -4.016  12.941   7.277
   95   3HB   ALA  11          3HB       ALA  11  -2.422  12.189   7.199
   96   1HN   NH2  12          1HN       NH2  13  -5.245  12.903   8.827
   97   2HN   NH2  12          2HN       NH2  13  -6.833  12.307   8.873
  Start of MODEL    4
    1   1H    ACE   0          1H        ACE  14  -0.343  -9.209   2.916
    2   2H    ACE   0          2H        ACE  14  -1.994  -9.577   2.416
    3   3H    ACE   0          3H        ACE  14  -1.629  -9.308   4.121
    4    H    ILE   1           H        ILE   1   0.266  -7.093   2.772
    5    HA   ILE   1           HA       ILE   1  -1.103  -4.817   3.545
    6    HB   ILE   1           HB       ILE   1   0.998  -5.489   1.551
    7   1HG1  ILE   1          1HG1      ILE   1   0.689  -3.664   3.948
    8   2HG1  ILE   1          2HG1      ILE   1   1.646  -5.143   3.831
    9   1HG2  ILE   1          1HG2      ILE   1  -0.776  -3.152   1.259
   10   2HG2  ILE   1          2HG2      ILE   1   0.923  -2.718   1.380
   11   3HG2  ILE   1          3HG2      ILE   1   0.387  -3.825   0.120
   12   1HD1  ILE   1          1HD1      ILE   1   3.022  -3.988   2.047
   13   2HD1  ILE   1          2HD1      ILE   1   2.169  -2.499   2.456
   14   3HD1  ILE   1          3HD1      ILE   1   3.176  -3.298   3.664
   15    H    ASP   2           H        ASP   2  -0.780  -5.285   0.072
   16    HA   ASP   2           HA       ASP   2  -2.340  -5.023  -1.680
   17   1HB   ASP   2          1HB       ASP   2  -3.542  -6.499   0.448
   18   2HB   ASP   2          2HB       ASP   2  -4.762  -5.398  -0.190
   19    H    TYR   3           H        TYR   3  -4.206  -3.867   1.137
   20    HA   TYR   3           HA       TYR   3  -5.026  -1.495  -0.316
   21   1HB   TYR   3          1HB       TYR   3  -6.275  -1.016   1.721
   22   2HB   TYR   3          2HB       TYR   3  -6.427  -2.721   1.315
   23    HD1  TYR   3           HD1      TYR   3  -5.218  -4.441   2.618
   24    HD2  TYR   3           HD2      TYR   3  -5.069  -0.283   3.679
   25    HE1  TYR   3           HE1      TYR   3  -4.344  -5.040   4.860
   26    HE2  TYR   3           HE2      TYR   3  -4.201  -0.882   5.919
   27    HH   TYR   3           HH       TYR   3  -4.406  -3.858   7.227
   28    H    TRP   4           H        TRP   4  -3.039  -1.846   2.665
   29    HA   TRP   4           HA       TRP   4  -2.154   0.413   3.582
   30   1HB   TRP   4          1HB       TRP   4  -0.411  -1.605   2.178
   31   2HB   TRP   4          2HB       TRP   4   0.265  -0.312   3.150
   32    HD1  TRP   4           HD1      TRP   4  -2.319  -3.180   3.578
   33    HE1  TRP   4           HE1      TRP   4  -2.123  -4.057   5.987
   34    HE3  TRP   4           HE3      TRP   4   1.203   0.008   5.384
   35    HZ2  TRP   4           HZ2      TRP   4  -0.668  -3.482   8.372
   36    HZ3  TRP   4           HZ3      TRP   4   1.988  -0.167   7.732
   37    HH2  TRP   4           HH2      TRP   4   1.053  -1.913   9.228
   38    H    LEU   5           H        LEU   5  -0.930  -0.487   0.368
   39    HA   LEU   5           HA       LEU   5   0.477   1.632  -0.532
   40   1HB   LEU   5          1HB       LEU   5   0.077  -0.074  -2.054
   41   2HB   LEU   5          2HB       LEU   5  -1.646  -0.120  -1.701
   42    HG   LEU   5           HG       LEU   5  -1.846   2.124  -2.860
   43   1HD1  LEU   5          1HD1      LEU   5   0.854   2.230  -2.644
   44   2HD1  LEU   5          2HD1      LEU   5   0.708   1.575  -4.275
   45   3HD1  LEU   5          3HD1      LEU   5  -0.046   3.118  -3.874
   46   1HD2  LEU   5          1HD2      LEU   5  -1.975  -0.396  -3.841
   47   2HD2  LEU   5          2HD2      LEU   5  -2.284   1.031  -4.829
   48   3HD2  LEU   5          3HD2      LEU   5  -0.700   0.257  -4.870
   49    H    ALA   6           H        ALA   6  -3.124   1.651  -0.568
   50    HA   ALA   6           HA       ALA   6  -3.120   4.530  -1.245
   51   1HB   ALA   6          1HB       ALA   6  -5.168   2.336  -0.943
   52   2HB   ALA   6          2HB       ALA   6  -5.657   4.017  -1.163
   53   3HB   ALA   6          3HB       ALA   6  -4.699   3.207  -2.404
   54    H    HIS   7           H        HIS   7  -2.300   3.427   1.561
   55    HA   HIS   7           HA       HIS   7  -4.202   5.178   3.091
   56   1HB   HIS   7          1HB       HIS   7  -2.863   2.678   4.154
   57   2HB   HIS   7          2HB       HIS   7  -4.221   3.557   4.854
   58    HD1  HIS   7           HD1      HIS   7  -6.309   2.206   4.535
   59    HD2  HIS   7           HD2      HIS   7  -3.796   1.971   1.228
   60    HE1  HIS   7           HE1      HIS   7  -7.503   0.761   2.819
   61    HE2  HIS   7           HE2      HIS   7  -5.983   0.624   0.801
   62    H    LYS   8           H        LYS   8  -2.397   4.331   5.474
   63    HA   LYS   8           HA       LYS   8  -0.458   5.129   6.544
   64   1HB   LYS   8          1HB       LYS   8   0.489   5.918   3.782
   65   2HB   LYS   8          2HB       LYS   8   1.456   5.401   5.162
   66   1HG   LYS   8          1HG       LYS   8  -0.125   3.222   4.868
   67   2HG   LYS   8          2HG       LYS   8  -0.044   3.768   3.192
   68   1HD   LYS   8          1HD       LYS   8   2.577   4.022   4.111
   69   2HD   LYS   8          2HD       LYS   8   2.020   2.507   4.822
   70   1HE   LYS   8          1HE       LYS   8   1.398   1.636   2.644
   71   2HE   LYS   8          2HE       LYS   8   1.733   3.201   1.876
   72   1HZ   LYS   8          1HZ       LYS   8   3.735   1.649   3.427
   73   2HZ   LYS   8          2HZ       LYS   8   3.612   1.600   1.736
   74   3HZ   LYS   8          3HZ       LYS   8   4.013   3.056   2.515
   75    H    ALA   9           H        ALA   9   1.040   7.429   5.307
   76    HA   ALA   9           HA       ALA   9  -0.190   9.604   6.623
   77   1HB   ALA   9          1HB       ALA   9   2.161   9.478   5.865
   78   2HB   ALA   9          2HB       ALA   9   1.624   9.564   4.188
   79   3HB   ALA   9          3HB       ALA   9   1.388  10.944   5.262
   80    H    LEU  10           H        LEU  10  -0.419  11.688   4.789
   81    HA   LEU  10           HA       LEU  10  -2.023  12.705   3.383
   82   1HB   LEU  10          1HB       LEU  10  -0.795  11.190   1.826
   83   2HB   LEU  10          2HB       LEU  10  -1.966   9.918   2.180
   84    HG   LEU  10           HG       LEU  10  -3.474  12.220   1.522
   85   1HD1  LEU  10          1HD1      LEU  10  -0.904  12.280   0.256
   86   2HD1  LEU  10          2HD1      LEU  10  -2.118  11.907  -0.968
   87   3HD1  LEU  10          3HD1      LEU  10  -2.269  13.368   0.008
   88   1HD2  LEU  10          1HD2      LEU  10  -3.887   9.728   1.107
   89   2HD2  LEU  10          2HD2      LEU  10  -4.334  10.812  -0.210
   90   3HD2  LEU  10          3HD2      LEU  10  -2.835   9.888  -0.300
   91    H    ALA  11           H        ALA  11  -3.843  13.062   4.680
   92    HA   ALA  11           HA       ALA  11  -5.923  12.611   5.734
   93   1HB   ALA  11          1HB       ALA  11  -5.849  11.974   2.920
   94   2HB   ALA  11          2HB       ALA  11  -6.999  10.912   3.732
   95   3HB   ALA  11          3HB       ALA  11  -7.177  12.662   3.856
   96   1HN   NH2  12          1HN       NH2  13  -4.296  10.990   7.119
   97   2HN   NH2  12          2HN       NH2  13  -4.862   9.391   7.206
  Start of MODEL    5
    1   1H    ACE   0          1H        ACE  14  -0.334  -9.144   3.465
    2   2H    ACE   0          2H        ACE  14  -1.336  -9.496   2.057
    3   3H    ACE   0          3H        ACE  14  -2.054  -9.475   3.668
    4    H    ILE   1           H        ILE   1   0.309  -7.067   2.737
    5    HA   ILE   1           HA       ILE   1  -1.104  -4.827   3.531
    6    HB   ILE   1           HB       ILE   1   1.031  -5.444   1.565
    7   1HG1  ILE   1          1HG1      ILE   1   0.637  -3.618   3.946
    8   2HG1  ILE   1          2HG1      ILE   1   1.635  -5.070   3.850
    9   1HG2  ILE   1          1HG2      ILE   1  -0.784  -3.139   1.236
   10   2HG2  ILE   1          2HG2      ILE   1   0.911  -2.684   1.357
   11   3HG2  ILE   1          3HG2      ILE   1   0.390  -3.810   0.109
   12   1HD1  ILE   1          1HD1      ILE   1   2.558  -3.403   1.788
   13   2HD1  ILE   1          2HD1      ILE   1   2.314  -2.338   3.173
   14   3HD1  ILE   1          3HD1      ILE   1   3.370  -3.744   3.317
   15    H    ASP   2           H        ASP   2  -0.765  -5.275   0.052
   16    HA   ASP   2           HA       ASP   2  -2.319  -5.015  -1.704
   17   1HB   ASP   2          1HB       ASP   2  -3.331  -6.863  -0.189
   18   2HB   ASP   2          2HB       ASP   2  -4.425  -5.601   0.380
   19    H    TYR   3           H        TYR   3  -4.211  -3.895   1.114
   20    HA   TYR   3           HA       TYR   3  -5.044  -1.522  -0.333
   21   1HB   TYR   3          1HB       TYR   3  -6.297  -1.053   1.715
   22   2HB   TYR   3          2HB       TYR   3  -6.465  -2.746   1.270
   23    HD1  TYR   3           HD1      TYR   3  -5.275  -4.508   2.545
   24    HD2  TYR   3           HD2      TYR   3  -5.112  -0.374   3.700
   25    HE1  TYR   3           HE1      TYR   3  -4.436  -5.162   4.785
   26    HE2  TYR   3           HE2      TYR   3  -4.272  -1.029   5.936
   27    HH   TYR   3           HH       TYR   3  -3.867  -2.727   7.317
   28    H    TRP   4           H        TRP   4  -3.080  -1.874   2.662
   29    HA   TRP   4           HA       TRP   4  -2.212   0.402   3.578
   30   1HB   TRP   4          1HB       TRP   4  -0.440  -1.624   2.218
   31   2HB   TRP   4          2HB       TRP   4   0.207  -0.331   3.209
   32    HD1  TRP   4           HD1      TRP   4  -2.362  -3.221   3.566
   33    HE1  TRP   4           HE1      TRP   4  -2.213  -4.105   5.975
   34    HE3  TRP   4           HE3      TRP   4   1.078   0.003   5.473
   35    HZ2  TRP   4           HZ2      TRP   4  -0.830  -3.521   8.397
   36    HZ3  TRP   4           HZ3      TRP   4   1.801  -0.172   7.841
   37    HH2  TRP   4           HH2      TRP   4   0.850  -1.935   9.306
   38    H    LEU   5           H        LEU   5  -0.971  -0.542   0.381
   39    HA   LEU   5           HA       LEU   5   0.470   1.585  -0.492
   40   1HB   LEU   5          1HB       LEU   5   0.056  -0.272  -1.899
   41   2HB   LEU   5          2HB       LEU   5  -1.690  -0.073  -1.788
   42    HG   LEU   5           HG       LEU   5  -1.338   2.184  -2.970
   43   1HD1  LEU   5          1HD1      LEU   5   1.372   1.326  -2.680
   44   2HD1  LEU   5          2HD1      LEU   5   0.988   1.326  -4.403
   45   3HD1  LEU   5          3HD1      LEU   5   0.775   2.796  -3.452
   46   1HD2  LEU   5          1HD2      LEU   5  -1.779  -0.407  -3.882
   47   2HD2  LEU   5          2HD2      LEU   5  -2.015   1.067  -4.821
   48   3HD2  LEU   5          3HD2      LEU   5  -0.493   0.184  -4.934
   49    H    ALA   6           H        ALA   6  -3.122   1.558  -0.441
   50    HA   ALA   6           HA       ALA   6  -3.196   4.380  -1.323
   51   1HB   ALA   6          1HB       ALA   6  -4.881   2.048  -1.326
   52   2HB   ALA   6          2HB       ALA   6  -5.748   3.390  -0.579
   53   3HB   ALA   6          3HB       ALA   6  -5.096   3.560  -2.210
   54    H    HIS   7           H        HIS   7  -2.226   3.452   1.508
   55    HA   HIS   7           HA       HIS   7  -3.988   5.364   3.005
   56   1HB   HIS   7          1HB       HIS   7  -2.786   2.903   4.277
   57   2HB   HIS   7          2HB       HIS   7  -4.177   3.845   4.809
   58    HD1  HIS   7           HD1      HIS   7  -6.266   2.493   4.476
   59    HD2  HIS   7           HD2      HIS   7  -3.536   1.907   1.395
   60    HE1  HIS   7           HE1      HIS   7  -7.356   0.884   2.835
   61    HE2  HIS   7           HE2      HIS   7  -5.703   0.536   0.953
   62    H    LYS   8           H        LYS   8  -1.054   3.443   3.749
   63    HA   LYS   8           HA       LYS   8   1.007   4.133   4.656
   64   1HB   LYS   8          1HB       LYS   8   0.233   6.331   2.723
   65   2HB   LYS   8          2HB       LYS   8   1.821   6.244   3.482
   66   1HG   LYS   8          1HG       LYS   8   0.849   3.741   2.222
   67   2HG   LYS   8          2HG       LYS   8   1.257   5.055   1.119
   68   1HD   LYS   8          1HD       LYS   8   3.465   5.273   2.299
   69   2HD   LYS   8          2HD       LYS   8   3.056   3.832   3.229
   70   1HE   LYS   8          1HE       LYS   8   4.355   3.027   1.388
   71   2HE   LYS   8          2HE       LYS   8   2.675   2.694   0.926
   72   1HZ   LYS   8          1HZ       LYS   8   2.806   5.133   0.048
   73   2HZ   LYS   8          2HZ       LYS   8   4.473   4.815  -0.020
   74   3HZ   LYS   8          3HZ       LYS   8   3.390   3.852  -0.902
   75    H    ALA   9           H        ALA   9   2.069   6.121   5.796
   76    HA   ALA   9           HA       ALA   9   0.174   7.079   7.839
   77   1HB   ALA   9          1HB       ALA   9   3.164   7.188   7.391
   78   2HB   ALA   9          2HB       ALA   9   2.396   8.015   8.747
   79   3HB   ALA   9          3HB       ALA   9   2.280   6.261   8.603
   80    H    LEU  10           H        LEU  10   0.443   8.132   4.882
   81    HA   LEU  10           HA       LEU  10   1.375  10.813   4.899
   82   1HB   LEU  10          1HB       LEU  10   0.428   9.122   3.065
   83   2HB   LEU  10          2HB       LEU  10  -1.065  10.012   3.358
   84    HG   LEU  10           HG       LEU  10   0.011  11.177   1.585
   85   1HD1  LEU  10          1HD1      LEU  10  -0.703  12.487   3.750
   86   2HD1  LEU  10          2HD1      LEU  10   1.032  12.754   3.931
   87   3HD1  LEU  10          3HD1      LEU  10   0.198  13.324   2.486
   88   1HD2  LEU  10          1HD2      LEU  10   2.256  10.008   2.130
   89   2HD2  LEU  10          2HD2      LEU  10   2.328  11.643   1.470
   90   3HD2  LEU  10          3HD2      LEU  10   2.555  11.379   3.200
   91    H    ALA  11           H        ALA  11   0.598  12.570   5.999
   92    HA   ALA  11           HA       ALA  11  -2.202  13.189   6.261
   93   1HB   ALA  11          1HB       ALA  11  -1.063  11.305   8.104
   94   2HB   ALA  11          2HB       ALA  11  -1.477  12.774   8.988
   95   3HB   ALA  11          3HB       ALA  11  -2.713  11.924   8.060
   96   1HN   NH2  12          1HN       NH2  13  -2.478  15.291   7.397
   97   2HN   NH2  12          2HN       NH2  13  -1.134  16.259   7.765
  Start of MODEL    6
    1   1H    ACE   0          1H        ACE  14  -0.463  -9.006   3.707
    2   2H    ACE   0          2H        ACE  14  -1.652  -9.378   2.457
    3   3H    ACE   0          3H        ACE  14  -2.162  -9.203   4.136
    4    H    ILE   1           H        ILE   1   0.217  -7.021   2.802
    5    HA   ILE   1           HA       ILE   1  -1.008  -4.653   3.574
    6    HB   ILE   1           HB       ILE   1   0.928  -5.493   1.481
    7   1HG1  ILE   1          1HG1      ILE   1   0.874  -3.569   3.817
    8   2HG1  ILE   1          2HG1      ILE   1   1.733  -5.109   3.709
    9   1HG2  ILE   1          1HG2      ILE   1  -0.755  -3.096   1.217
   10   2HG2  ILE   1          2HG2      ILE   1   0.965  -2.725   1.235
   11   3HG2  ILE   1          3HG2      ILE   1   0.318  -3.842   0.039
   12   1HD1  ILE   1          1HD1      ILE   1   3.003  -4.074   1.734
   13   2HD1  ILE   1          2HD1      ILE   1   2.339  -2.528   2.263
   14   3HD1  ILE   1          3HD1      ILE   1   3.391  -3.450   3.338
   15    H    ASP   2           H        ASP   2  -0.905  -5.254   0.109
   16    HA   ASP   2           HA       ASP   2  -2.547  -4.990  -1.565
   17   1HB   ASP   2          1HB       ASP   2  -3.552  -6.732   0.079
   18   2HB   ASP   2          2HB       ASP   2  -4.552  -5.399   0.657
   19    H    TYR   3           H        TYR   3  -4.194  -3.691   1.322
   20    HA   TYR   3           HA       TYR   3  -5.049  -1.337  -0.134
   21   1HB   TYR   3          1HB       TYR   3  -6.197  -0.822   1.921
   22   2HB   TYR   3          2HB       TYR   3  -6.304  -2.559   1.660
   23    HD1  TYR   3           HD1      TYR   3  -4.964  -4.124   3.015
   24    HD2  TYR   3           HD2      TYR   3  -4.880   0.111   3.714
   25    HE1  TYR   3           HE1      TYR   3  -3.918  -4.509   5.231
   26    HE2  TYR   3           HE2      TYR   3  -3.834  -0.271   5.927
   27    HH   TYR   3           HH       TYR   3  -3.031  -1.771   7.340
   28    H    TRP   4           H        TRP   4  -2.831  -1.695   2.681
   29    HA   TRP   4           HA       TRP   4  -1.845   0.586   3.476
   30   1HB   TRP   4          1HB       TRP   4  -0.251  -1.527   2.033
   31   2HB   TRP   4          2HB       TRP   4   0.524  -0.217   2.900
   32    HD1  TRP   4           HD1      TRP   4  -2.117  -2.969   3.653
   33    HE1  TRP   4           HE1      TRP   4  -1.752  -3.766   6.068
   34    HE3  TRP   4           HE3      TRP   4   1.686   0.112   5.018
   35    HZ2  TRP   4           HZ2      TRP   4  -0.064  -3.178   8.293
   36    HZ3  TRP   4           HZ3      TRP   4   2.668  -0.017   7.293
   37    HH2  TRP   4           HH2      TRP   4   1.797  -1.663   8.933
   38    H    LEU   5           H        LEU   5  -0.897  -0.458   0.206
   39    HA   LEU   5           HA       LEU   5   0.493   1.635  -0.831
   40   1HB   LEU   5          1HB       LEU   5   0.025  -0.170  -2.232
   41   2HB   LEU   5          2HB       LEU   5  -1.695  -0.141  -1.858
   42    HG   LEU   5           HG       LEU   5  -1.820   2.064  -3.111
   43   1HD1  LEU   5          1HD1      LEU   5   1.001   1.211  -3.810
   44   2HD1  LEU   5          2HD1      LEU   5   0.082   2.365  -4.775
   45   3HD1  LEU   5          3HD1      LEU   5   0.487   2.741  -3.100
   46   1HD2  LEU   5          1HD2      LEU   5  -1.536  -0.652  -4.097
   47   2HD2  LEU   5          2HD2      LEU   5  -2.652   0.609  -4.623
   48   3HD2  LEU   5          3HD2      LEU   5  -1.035   0.513  -5.322
   49    H    ALA   6           H        ALA   6  -3.106   1.604  -0.749
   50    HA   ALA   6           HA       ALA   6  -3.171   4.467  -1.493
   51   1HB   ALA   6          1HB       ALA   6  -4.687   2.665  -2.405
   52   2HB   ALA   6          2HB       ALA   6  -5.407   2.539  -0.800
   53   3HB   ALA   6          3HB       ALA   6  -5.548   4.041  -1.713
   54    H    HIS   7           H        HIS   7  -2.561   2.996   1.364
   55    HA   HIS   7           HA       HIS   7  -4.183   4.980   2.926
   56   1HB   HIS   7          1HB       HIS   7  -3.147   2.288   3.858
   57   2HB   HIS   7          2HB       HIS   7  -4.365   3.295   4.637
   58    HD1  HIS   7           HD1      HIS   7  -6.532   2.053   4.383
   59    HD2  HIS   7           HD2      HIS   7  -4.324   2.011   0.856
   60    HE1  HIS   7           HE1      HIS   7  -7.962   0.895   2.634
   61    HE2  HIS   7           HE2      HIS   7  -6.636   0.891   0.486
   62    H    LYS   8           H        LYS   8  -1.150   4.461   1.826
   63    HA   LYS   8           HA       LYS   8   0.219   5.206   4.378
   64   1HB   LYS   8          1HB       LYS   8   1.219   4.236   1.678
   65   2HB   LYS   8          2HB       LYS   8   2.249   4.558   3.074
   66   1HG   LYS   8          1HG       LYS   8  -0.070   2.772   3.563
   67   2HG   LYS   8          2HG       LYS   8   1.209   2.114   2.541
   68   1HD   LYS   8          1HD       LYS   8   2.048   3.528   5.028
   69   2HD   LYS   8          2HD       LYS   8   1.304   1.938   5.215
   70   1HE   LYS   8          1HE       LYS   8   3.588   1.402   4.957
   71   2HE   LYS   8          2HE       LYS   8   2.980   1.242   3.297
   72   1HZ   LYS   8          1HZ       LYS   8   3.894   3.855   4.316
   73   2HZ   LYS   8          2HZ       LYS   8   5.020   2.737   3.709
   74   3HZ   LYS   8          3HZ       LYS   8   3.776   3.322   2.710
   75    H    ALA   9           H        ALA   9   2.467   6.416   3.013
   76    HA   ALA   9           HA       ALA   9   1.842   9.136   3.003
   77   1HB   ALA   9          1HB       ALA   9   3.876   7.471   1.507
   78   2HB   ALA   9          2HB       ALA   9   3.891   9.233   1.435
   79   3HB   ALA   9          3HB       ALA   9   4.111   8.412   2.980
   80    H    LEU  10           H        LEU  10  -0.146   9.578   1.898
   81    HA   LEU  10           HA       LEU  10   0.103  10.040  -0.971
   82   1HB   LEU  10          1HB       LEU  10  -0.753   7.504  -0.044
   83   2HB   LEU  10          2HB       LEU  10  -2.196   8.321  -0.643
   84    HG   LEU  10           HG       LEU  10  -0.038   8.830  -2.461
   85   1HD1  LEU  10          1HD1      LEU  10  -0.184   6.086  -1.347
   86   2HD1  LEU  10          2HD1      LEU  10  -0.140   6.192  -3.107
   87   3HD1  LEU  10          3HD1      LEU  10   1.156   6.906  -2.148
   88   1HD2  LEU  10          1HD2      LEU  10  -2.796   7.861  -2.418
   89   2HD2  LEU  10          2HD2      LEU  10  -1.968   8.820  -3.645
   90   3HD2  LEU  10          3HD2      LEU  10  -1.831   7.061  -3.658
   91    H    ALA  11           H        ALA  11  -0.762  12.098  -0.848
   92    HA   ALA  11           HA       ALA  11  -3.102  12.640   0.878
   93   1HB   ALA  11          1HB       ALA  11  -1.341  14.323  -0.932
   94   2HB   ALA  11          2HB       ALA  11  -2.636  14.981   0.069
   95   3HB   ALA  11          3HB       ALA  11  -1.243  14.208   0.826
   96   1HN   NH2  12          1HN       NH2  13  -5.122  13.546  -0.057
   97   2HN   NH2  12          2HN       NH2  13  -5.554  13.228  -1.668
  Start of MODEL    7
    1   1H    ACE   0          1H        ACE  14  -2.066  -9.530   2.688
    2   2H    ACE   0          2H        ACE  14  -1.884  -9.164   4.404
    3   3H    ACE   0          3H        ACE  14  -0.472  -9.166   3.347
    4    H    ILE   1           H        ILE   1   0.206  -7.126   2.930
    5    HA   ILE   1           HA       ILE   1  -0.985  -4.711   3.514
    6    HB   ILE   1           HB       ILE   1   0.777  -5.614   1.253
    7   1HG1  ILE   1          1HG1      ILE   1   1.537  -5.566   3.685
    8   2HG1  ILE   1          2HG1      ILE   1   2.537  -4.646   2.557
    9   1HG2  ILE   1          1HG2      ILE   1  -0.712  -3.165   1.350
   10   2HG2  ILE   1          2HG2      ILE   1   0.994  -2.793   1.589
   11   3HG2  ILE   1          3HG2      ILE   1   0.475  -3.675   0.153
   12   1HD1  ILE   1          1HD1      ILE   1   1.094  -2.617   3.191
   13   2HD1  ILE   1          2HD1      ILE   1   0.498  -3.601   4.526
   14   3HD1  ILE   1          3HD1      ILE   1   2.212  -3.205   4.421
   15    H    ASP   2           H        ASP   2  -0.774  -5.250   0.077
   16    HA   ASP   2           HA       ASP   2  -2.348  -5.023  -1.658
   17   1HB   ASP   2          1HB       ASP   2  -4.382  -5.587   0.513
   18   2HB   ASP   2          2HB       ASP   2  -4.507  -5.964  -1.205
   19    H    TYR   3           H        TYR   3  -4.212  -3.842   1.149
   20    HA   TYR   3           HA       TYR   3  -5.003  -1.488  -0.341
   21   1HB   TYR   3          1HB       TYR   3  -6.290  -0.985   1.664
   22   2HB   TYR   3          2HB       TYR   3  -6.423  -2.700   1.295
   23    HD1  TYR   3           HD1      TYR   3  -5.224  -4.379   2.639
   24    HD2  TYR   3           HD2      TYR   3  -5.092  -0.197   3.607
   25    HE1  TYR   3           HE1      TYR   3  -4.340  -4.927   4.890
   26    HE2  TYR   3           HE2      TYR   3  -4.208  -0.744   5.856
   27    HH   TYR   3           HH       TYR   3  -3.418  -2.362   7.172
   28    H    TRP   4           H        TRP   4  -3.029  -1.818   2.651
   29    HA   TRP   4           HA       TRP   4  -2.159   0.461   3.552
   30   1HB   TRP   4          1HB       TRP   4  -0.399  -1.567   2.179
   31   2HB   TRP   4          2HB       TRP   4   0.264  -0.258   3.141
   32    HD1  TRP   4           HD1      TRP   4  -2.290  -3.145   3.573
   33    HE1  TRP   4           HE1      TRP   4  -2.114  -3.996   5.991
   34    HE3  TRP   4           HE3      TRP   4   1.164   0.116   5.398
   35    HZ2  TRP   4           HZ2      TRP   4  -0.699  -3.380   8.385
   36    HZ3  TRP   4           HZ3      TRP   4   1.918  -0.032   7.757
   37    HH2  TRP   4           HH2      TRP   4   0.990  -1.779   9.255
   38    H    LEU   5           H        LEU   5  -0.980  -0.466   0.327
   39    HA   LEU   5           HA       LEU   5   0.453   1.635  -0.586
   40   1HB   LEU   5          1HB       LEU   5   0.022  -0.065  -2.101
   41   2HB   LEU   5          2HB       LEU   5  -1.697  -0.099  -1.728
   42    HG   LEU   5           HG       LEU   5  -1.889   2.149  -2.889
   43   1HD1  LEU   5          1HD1      LEU   5   1.003   1.506  -3.330
   44   2HD1  LEU   5          2HD1      LEU   5   0.120   2.307  -4.630
   45   3HD1  LEU   5          3HD1      LEU   5   0.235   3.068  -3.043
   46   1HD2  LEU   5          1HD2      LEU   5  -2.081  -0.373  -3.848
   47   2HD2  LEU   5          2HD2      LEU   5  -2.367   1.049  -4.850
   48   3HD2  LEU   5          3HD2      LEU   5  -0.801   0.239  -4.898
   49    H    ALA   6           H        ALA   6  -3.152   1.698  -0.624
   50    HA   ALA   6           HA       ALA   6  -3.110   4.588  -1.252
   51   1HB   ALA   6          1HB       ALA   6  -4.858   2.308  -1.536
   52   2HB   ALA   6          2HB       ALA   6  -5.727   3.636  -0.766
   53   3HB   ALA   6          3HB       ALA   6  -4.955   3.878  -2.334
   54    H    HIS   7           H        HIS   7  -2.368   3.335   1.540
   55    HA   HIS   7           HA       HIS   7  -4.203   5.120   3.112
   56   1HB   HIS   7          1HB       HIS   7  -2.977   2.530   4.098
   57   2HB   HIS   7          2HB       HIS   7  -4.312   3.433   4.808
   58    HD1  HIS   7           HD1      HIS   7  -6.396   2.084   4.460
   59    HD2  HIS   7           HD2      HIS   7  -3.939   2.013   1.103
   60    HE1  HIS   7           HE1      HIS   7  -7.625   0.743   2.687
   61    HE2  HIS   7           HE2      HIS   7  -6.143   0.714   0.637
   62    H    LYS   8           H        LYS   8  -2.465   4.100   5.478
   63    HA   LYS   8           HA       LYS   8  -0.519   4.798   6.608
   64   1HB   LYS   8          1HB       LYS   8   0.520   5.483   3.850
   65   2HB   LYS   8          2HB       LYS   8   1.443   4.964   5.258
   66   1HG   LYS   8          1HG       LYS   8   0.313   2.757   5.171
   67   2HG   LYS   8          2HG       LYS   8  -0.550   3.274   3.721
   68   1HD   LYS   8          1HD       LYS   8   1.245   2.225   2.722
   69   2HD   LYS   8          2HD       LYS   8   1.928   3.840   2.902
   70   1HE   LYS   8          1HE       LYS   8   3.172   3.216   4.840
   71   2HE   LYS   8          2HE       LYS   8   2.249   1.713   5.038
   72   1HZ   LYS   8          1HZ       LYS   8   3.037   1.181   2.694
   73   2HZ   LYS   8          2HZ       LYS   8   4.186   2.412   2.912
   74   3HZ   LYS   8          3HZ       LYS   8   4.186   1.054   3.934
   75    H    ALA   9           H        ALA   9   0.901   6.854   6.832
   76    HA   ALA   9           HA       ALA   9  -0.524   9.134   7.387
   77   1HB   ALA   9          1HB       ALA   9   2.248   8.452   6.660
   78   2HB   ALA   9          2HB       ALA   9   1.845  10.151   6.409
   79   3HB   ALA   9          3HB       ALA   9   1.649   9.424   8.005
   80    H    LEU  10           H        LEU  10   0.437   8.033   4.187
   81    HA   LEU  10           HA       LEU  10  -0.225  10.559   2.854
   82   1HB   LEU  10          1HB       LEU  10   1.124   8.107   2.316
   83   2HB   LEU  10          2HB       LEU  10  -0.158   8.272   1.115
   84    HG   LEU  10           HG       LEU  10   0.827  10.819   1.177
   85   1HD1  LEU  10          1HD1      LEU  10   2.704   9.432   2.637
   86   2HD1  LEU  10          2HD1      LEU  10   3.385   9.370   1.011
   87   3HD1  LEU  10          3HD1      LEU  10   3.021  10.927   1.756
   88   1HD2  LEU  10          1HD2      LEU  10   1.559   8.413  -0.501
   89   2HD2  LEU  10          2HD2      LEU  10   0.440   9.721  -0.892
   90   3HD2  LEU  10          3HD2      LEU  10   2.177  10.022  -0.875
   91    H    ALA  11           H        ALA  11  -2.449   9.962   4.334
   92    HA   ALA  11           HA       ALA  11  -4.431   8.252   3.342
   93   1HB   ALA  11          1HB       ALA  11  -4.568   9.654   5.373
   94   2HB   ALA  11          2HB       ALA  11  -4.680  11.100   4.370
   95   3HB   ALA  11          3HB       ALA  11  -5.979   9.906   4.347
   96   1HN   NH2  12          1HN       NH2  13  -5.101   8.092   1.177
   97   2HN   NH2  12          2HN       NH2  13  -5.353   9.407   0.134
  Start of MODEL    8
    1   1H    ACE   0          1H        ACE  14  -2.299  -9.313   3.684
    2   2H    ACE   0          2H        ACE  14  -0.626  -8.954   4.111
    3   3H    ACE   0          3H        ACE  14  -1.055  -9.289   2.433
    4    H    ILE   1           H        ILE   1   0.285  -6.967   2.857
    5    HA   ILE   1           HA       ILE   1  -1.004  -4.634   3.588
    6    HB   ILE   1           HB       ILE   1   0.995  -5.440   1.553
    7   1HG1  ILE   1          1HG1      ILE   1   2.217  -3.552   2.756
    8   2HG1  ILE   1          2HG1      ILE   1   0.809  -3.448   3.817
    9   1HG2  ILE   1          1HG2      ILE   1  -0.744  -3.086   1.184
   10   2HG2  ILE   1          2HG2      ILE   1   0.974  -2.703   1.199
   11   3HG2  ILE   1          3HG2      ILE   1   0.342  -3.868   0.038
   12   1HD1  ILE   1          1HD1      ILE   1   2.444  -5.959   3.354
   13   2HD1  ILE   1          2HD1      ILE   1   2.586  -4.909   4.764
   14   3HD1  ILE   1          3HD1      ILE   1   1.087  -5.789   4.468
   15    H    ASP   2           H        ASP   2  -0.863  -5.289   0.130
   16    HA   ASP   2           HA       ASP   2  -2.496  -5.064  -1.562
   17   1HB   ASP   2          1HB       ASP   2  -3.679  -6.327   0.760
   18   2HB   ASP   2          2HB       ASP   2  -4.882  -5.335  -0.066
   19    H    TYR   3           H        TYR   3  -4.225  -3.759   1.269
   20    HA   TYR   3           HA       TYR   3  -5.053  -1.429  -0.237
   21   1HB   TYR   3          1HB       TYR   3  -6.257  -0.889   1.793
   22   2HB   TYR   3          2HB       TYR   3  -6.378  -2.621   1.511
   23    HD1  TYR   3           HD1      TYR   3  -5.173  -4.221   2.921
   24    HD2  TYR   3           HD2      TYR   3  -4.912   0.011   3.606
   25    HE1  TYR   3           HE1      TYR   3  -4.196  -4.642   5.162
   26    HE2  TYR   3           HE2      TYR   3  -3.937  -0.410   5.845
   27    HH   TYR   3           HH       TYR   3  -3.661  -2.027   7.449
   28    H    TRP   4           H        TRP   4  -2.933  -1.731   2.661
   29    HA   TRP   4           HA       TRP   4  -1.988   0.559   3.467
   30   1HB   TRP   4          1HB       TRP   4  -0.332  -1.545   2.082
   31   2HB   TRP   4          2HB       TRP   4   0.407  -0.219   2.958
   32    HD1  TRP   4           HD1      TRP   4  -2.203  -3.007   3.639
   33    HE1  TRP   4           HE1      TRP   4  -1.916  -3.779   6.072
   34    HE3  TRP   4           HE3      TRP   4   1.471   0.173   5.130
   35    HZ2  TRP   4           HZ2      TRP   4  -0.333  -3.136   8.356
   36    HZ3  TRP   4           HZ3      TRP   4   2.364   0.079   7.442
   37    HH2  TRP   4           HH2      TRP   4   1.464  -1.574   9.058
   38    H    LEU   5           H        LEU   5  -0.964  -0.481   0.220
   39    HA   LEU   5           HA       LEU   5   0.457   1.584  -0.804
   40   1HB   LEU   5          1HB       LEU   5  -0.036  -0.184  -2.230
   41   2HB   LEU   5          2HB       LEU   5  -1.749  -0.162  -1.828
   42    HG   LEU   5           HG       LEU   5  -1.907   2.045  -3.065
   43   1HD1  LEU   5          1HD1      LEU   5   0.510   2.586  -2.987
   44   2HD1  LEU   5          2HD1      LEU   5   0.848   1.194  -4.016
   45   3HD1  LEU   5          3HD1      LEU   5  -0.085   2.552  -4.647
   46   1HD2  LEU   5          1HD2      LEU   5  -1.276  -0.620  -4.275
   47   2HD2  LEU   5          2HD2      LEU   5  -2.784   0.295  -4.308
   48   3HD2  LEU   5          3HD2      LEU   5  -1.445   0.761  -5.358
   49    H    ALA   6           H        ALA   6  -3.145   1.648  -0.737
   50    HA   ALA   6           HA       ALA   6  -3.128   4.519  -1.454
   51   1HB   ALA   6          1HB       ALA   6  -4.708   2.429  -2.101
   52   2HB   ALA   6          2HB       ALA   6  -5.609   3.050  -0.719
   53   3HB   ALA   6          3HB       ALA   6  -5.292   4.093  -2.105
   54    H    HIS   7           H        HIS   7  -2.399   3.213   1.369
   55    HA   HIS   7           HA       HIS   7  -4.124   5.102   2.943
   56   1HB   HIS   7          1HB       HIS   7  -2.962   2.475   3.907
   57   2HB   HIS   7          2HB       HIS   7  -4.229   3.434   4.668
   58    HD1  HIS   7           HD1      HIS   7  -6.358   2.134   4.419
   59    HD2  HIS   7           HD2      HIS   7  -4.088   2.039   0.932
   60    HE1  HIS   7           HE1      HIS   7  -7.723   0.869   2.692
   61    HE2  HIS   7           HE2      HIS   7  -6.357   0.827   0.566
   62    H    LYS   8           H        LYS   8  -1.210   5.099   1.745
   63    HA   LYS   8           HA       LYS   8   0.408   5.349   4.197
   64   1HB   LYS   8          1HB       LYS   8   1.007   5.823   1.259
   65   2HB   LYS   8          2HB       LYS   8   2.213   5.751   2.545
   66   1HG   LYS   8          1HG       LYS   8   1.602   3.434   3.036
   67   2HG   LYS   8          2HG       LYS   8   0.320   3.494   1.826
   68   1HD   LYS   8          1HD       LYS   8   2.172   2.429   0.756
   69   2HD   LYS   8          2HD       LYS   8   2.136   4.076   0.126
   70   1HE   LYS   8          1HE       LYS   8   3.808   4.683   1.966
   71   2HE   LYS   8          2HE       LYS   8   3.999   2.937   2.226
   72   1HZ   LYS   8          1HZ       LYS   8   4.330   2.758  -0.237
   73   2HZ   LYS   8          2HZ       LYS   8   4.454   4.452  -0.283
   74   3HZ   LYS   8          3HZ       LYS   8   5.586   3.546   0.596
   75    H    ALA   9           H        ALA   9  -1.890   7.233   3.292
   76    HA   ALA   9           HA       ALA   9  -0.467   9.813   3.017
   77   1HB   ALA   9          1HB       ALA   9  -3.195   8.703   2.688
   78   2HB   ALA   9          2HB       ALA   9  -3.131  10.374   3.253
   79   3HB   ALA   9          3HB       ALA   9  -2.358   9.927   1.732
   80    H    LEU  10           H        LEU  10  -3.018   8.550   5.203
   81    HA   LEU  10           HA       LEU  10  -2.964  10.514   7.181
   82   1HB   LEU  10          1HB       LEU  10  -4.376   8.370   6.879
   83   2HB   LEU  10          2HB       LEU  10  -3.094   7.552   7.773
   84    HG   LEU  10           HG       LEU  10  -4.089  10.080   8.965
   85   1HD1  LEU  10          1HD1      LEU  10  -6.068   8.566   8.000
   86   2HD1  LEU  10          2HD1      LEU  10  -5.749   7.647   9.470
   87   3HD1  LEU  10          3HD1      LEU  10  -6.195   9.351   9.574
   88   1HD2  LEU  10          1HD2      LEU  10  -2.690   7.679   9.722
   89   2HD2  LEU  10          2HD2      LEU  10  -2.931   9.150  10.662
   90   3HD2  LEU  10          3HD2      LEU  10  -4.124   7.853  10.734
   91    H    ALA  11           H        ALA  11  -1.153   7.430   7.465
   92    HA   ALA  11           HA       ALA  11   0.540   8.391   9.595
   93   1HB   ALA  11          1HB       ALA  11  -0.168   5.993   8.692
   94   2HB   ALA  11          2HB       ALA  11   1.311   6.161   7.745
   95   3HB   ALA  11          3HB       ALA  11   1.380   6.221   9.506
   96   1HN   NH2  12          1HN       NH2  13   1.365  10.469   8.561
   97   2HN   NH2  12          2HN       NH2  13   2.656  10.386   7.462
  Start of MODEL    9
    1   1H    ACE   0          1H        ACE  14  -2.016  -9.214   4.096
    2   2H    ACE   0          2H        ACE  14  -0.536  -9.138   3.138
    3   3H    ACE   0          3H        ACE  14  -2.087  -9.412   2.344
    4    H    ILE   1           H        ILE   1   0.142  -7.124   2.531
    5    HA   ILE   1           HA       ILE   1  -0.960  -4.744   3.453
    6    HB   ILE   1           HB       ILE   1   0.878  -5.582   1.283
    7   1HG1  ILE   1          1HG1      ILE   1   2.281  -3.830   2.489
    8   2HG1  ILE   1          2HG1      ILE   1   0.941  -3.676   3.628
    9   1HG2  ILE   1          1HG2      ILE   1  -0.734  -3.121   1.104
   10   2HG2  ILE   1          2HG2      ILE   1   1.003  -2.835   1.041
   11   3HG2  ILE   1          3HG2      ILE   1   0.243  -3.911  -0.129
   12   1HD1  ILE   1          1HD1      ILE   1   2.265  -6.321   2.980
   13   2HD1  ILE   1          2HD1      ILE   1   2.752  -5.302   4.335
   14   3HD1  ILE   1          3HD1      ILE   1   1.124  -5.981   4.282
   15    H    ASP   2           H        ASP   2  -1.025  -5.269  -0.028
   16    HA   ASP   2           HA       ASP   2  -2.711  -4.882  -1.628
   17   1HB   ASP   2          1HB       ASP   2  -3.711  -6.615   0.070
   18   2HB   ASP   2          2HB       ASP   2  -4.692  -5.254   0.611
   19    H    TYR   3           H        TYR   3  -4.230  -3.615   1.338
   20    HA   TYR   3           HA       TYR   3  -5.034  -1.185  -0.017
   21   1HB   TYR   3          1HB       TYR   3  -6.117  -0.715   2.081
   22   2HB   TYR   3          2HB       TYR   3  -6.279  -2.436   1.770
   23    HD1  TYR   3           HD1      TYR   3  -4.621   0.133   3.806
   24    HD2  TYR   3           HD2      TYR   3  -5.056  -4.079   3.092
   25    HE1  TYR   3           HE1      TYR   3  -3.520  -0.345   5.973
   26    HE2  TYR   3           HE2      TYR   3  -3.954  -4.557   5.262
   27    HH   TYR   3           HH       TYR   3  -2.734  -1.916   7.321
   28    H    TRP   4           H        TRP   4  -2.749  -1.733   2.719
   29    HA   TRP   4           HA       TRP   4  -1.664   0.489   3.567
   30   1HB   TRP   4          1HB       TRP   4  -0.188  -1.632   2.010
   31   2HB   TRP   4          2HB       TRP   4   0.661  -0.373   2.886
   32    HD1  TRP   4           HD1      TRP   4  -2.039  -3.058   3.634
   33    HE1  TRP   4           HE1      TRP   4  -1.642  -3.936   6.015
   34    HE3  TRP   4           HE3      TRP   4   1.887  -0.132   4.990
   35    HZ2  TRP   4           HZ2      TRP   4   0.119  -3.465   8.211
   36    HZ3  TRP   4           HZ3      TRP   4   2.921  -0.360   7.234
   37    HH2  TRP   4           HH2      TRP   4   2.040  -2.026   8.847
   38    H    LEU   5           H        LEU   5  -0.779  -0.482   0.262
   39    HA   LEU   5           HA       LEU   5   0.600   1.679  -0.704
   40   1HB   LEU   5          1HB       LEU   5   0.194  -0.215  -2.064
   41   2HB   LEU   5          2HB       LEU   5  -1.550  -0.094  -1.857
   42    HG   LEU   5           HG       LEU   5  -1.410   2.133  -3.100
   43   1HD1  LEU   5          1HD1      LEU   5   1.384   1.452  -2.934
   44   2HD1  LEU   5          2HD1      LEU   5   0.903   1.516  -4.629
   45   3HD1  LEU   5          3HD1      LEU   5   0.648   2.915  -3.588
   46   1HD2  LEU   5          1HD2      LEU   5  -2.189  -0.046  -4.077
   47   2HD2  LEU   5          2HD2      LEU   5  -1.438   1.018  -5.267
   48   3HD2  LEU   5          3HD2      LEU   5  -0.537  -0.350  -4.613
   49    H    ALA   6           H        ALA   6  -2.991   1.479  -0.670
   50    HA   ALA   6           HA       ALA   6  -3.194   4.322  -1.454
   51   1HB   ALA   6          1HB       ALA   6  -4.816   1.890  -1.425
   52   2HB   ALA   6          2HB       ALA   6  -5.724   3.304  -0.891
   53   3HB   ALA   6          3HB       ALA   6  -4.943   3.304  -2.472
   54    H    HIS   7           H        HIS   7  -2.715   2.786   1.474
   55    HA   HIS   7           HA       HIS   7  -4.363   4.826   2.936
   56   1HB   HIS   7          1HB       HIS   7  -3.401   2.116   3.902
   57   2HB   HIS   7          2HB       HIS   7  -4.600   3.155   4.672
   58    HD1  HIS   7           HD1      HIS   7  -6.802   1.983   4.366
   59    HD2  HIS   7           HD2      HIS   7  -4.530   1.905   0.881
   60    HE1  HIS   7           HE1      HIS   7  -8.239   0.901   2.574
   61    HE2  HIS   7           HE2      HIS   7  -6.879   0.891   0.448
   62    H    LYS   8           H        LYS   8  -1.609   2.722   3.846
   63    HA   LYS   8           HA       LYS   8   0.307   3.269   5.121
   64   1HB   LYS   8          1HB       LYS   8   0.157   5.555   3.126
   65   2HB   LYS   8          2HB       LYS   8   1.616   4.996   3.945
   66   1HG   LYS   8          1HG       LYS   8   0.615   2.666   2.854
   67   2HG   LYS   8          2HG       LYS   8   0.237   3.865   1.616
   68   1HD   LYS   8          1HD       LYS   8   2.455   4.330   1.190
   69   2HD   LYS   8          2HD       LYS   8   2.957   3.965   2.842
   70   1HE   LYS   8          1HE       LYS   8   1.929   1.755   1.063
   71   2HE   LYS   8          2HE       LYS   8   3.623   2.276   0.965
   72   1HZ   LYS   8          1HZ       LYS   8   2.429   1.880   3.613
   73   2HZ   LYS   8          2HZ       LYS   8   2.879   0.502   2.727
   74   3HZ   LYS   8          3HZ       LYS   8   4.041   1.676   3.114
   75    H    ALA   9           H        ALA   9   1.141   6.164   5.296
   76    HA   ALA   9           HA       ALA   9  -0.218   6.788   7.805
   77   1HB   ALA   9          1HB       ALA   9   2.252   7.146   7.000
   78   2HB   ALA   9          2HB       ALA   9   1.616   8.622   6.273
   79   3HB   ALA   9          3HB       ALA   9   1.503   8.378   8.016
   80    H    LEU  10           H        LEU  10   0.070   8.455   4.641
   81    HA   LEU  10           HA       LEU  10  -1.586  10.657   5.075
   82   1HB   LEU  10          1HB       LEU  10  -0.397   9.274   2.930
   83   2HB   LEU  10          2HB       LEU  10  -2.104   9.405   2.505
   84    HG   LEU  10           HG       LEU  10  -1.045  11.393   1.679
   85   1HD1  LEU  10          1HD1      LEU  10  -3.137  11.449   3.453
   86   2HD1  LEU  10          2HD1      LEU  10  -2.024  12.604   4.186
   87   3HD1  LEU  10          3HD1      LEU  10  -2.578  12.844   2.529
   88   1HD2  LEU  10          1HD2      LEU  10   0.775  10.963   3.721
   89   2HD2  LEU  10          2HD2      LEU  10   0.730  12.390   2.684
   90   3HD2  LEU  10          3HD2      LEU  10  -0.070  12.416   4.256
   91    H    ALA  11           H        ALA  11  -3.771  10.916   5.431
   92    HA   ALA  11           HA       ALA  11  -5.862   9.293   4.408
   93   1HB   ALA  11          1HB       ALA  11  -4.346   8.212   6.653
   94   2HB   ALA  11          2HB       ALA  11  -6.061   8.359   7.040
   95   3HB   ALA  11          3HB       ALA  11  -5.550   7.416   5.639
   96   1HN   NH2  12          1HN       NH2  13  -6.887  11.431   4.358
   97   2HN   NH2  12          2HN       NH2  13  -7.453  12.184   5.771
  Start of MODEL   10
    1   1H    ACE   0          1H        ACE  14  -0.299  -9.146   3.095
    2   2H    ACE   0          2H        ACE  14  -1.809  -9.528   2.269
    3   3H    ACE   0          3H        ACE  14  -1.788  -9.331   4.021
    4    H    ILE   1           H        ILE   1   0.280  -7.050   2.786
    5    HA   ILE   1           HA       ILE   1  -1.115  -4.791   3.566
    6    HB   ILE   1           HB       ILE   1   1.017  -5.436   1.605
    7   1HG1  ILE   1          1HG1      ILE   1   0.644  -3.582   3.969
    8   2HG1  ILE   1          2HG1      ILE   1   1.617  -5.053   3.893
    9   1HG2  ILE   1          1HG2      ILE   1  -0.776  -3.113   1.270
   10   2HG2  ILE   1          2HG2      ILE   1   0.926  -2.679   1.381
   11   3HG2  ILE   1          3HG2      ILE   1   0.384  -3.804   0.141
   12   1HD1  ILE   1          1HD1      ILE   1   2.837  -3.750   1.938
   13   2HD1  ILE   1          2HD1      ILE   1   2.188  -2.338   2.771
   14   3HD1  ILE   1          3HD1      ILE   1   3.264  -3.447   3.622
   15    H    ASP   2           H        ASP   2  -0.770  -5.267   0.092
   16    HA   ASP   2           HA       ASP   2  -2.316  -5.007  -1.672
   17   1HB   ASP   2          1HB       ASP   2  -4.353  -5.606   0.492
   18   2HB   ASP   2          2HB       ASP   2  -4.501  -5.929  -1.235
   19    H    TYR   3           H        TYR   3  -4.213  -3.852   1.122
   20    HA   TYR   3           HA       TYR   3  -5.020  -1.481  -0.338
   21   1HB   TYR   3          1HB       TYR   3  -6.302  -1.016   1.679
   22   2HB   TYR   3          2HB       TYR   3  -6.431  -2.725   1.279
   23    HD1  TYR   3           HD1      TYR   3  -5.234  -4.427   2.608
   24    HD2  TYR   3           HD2      TYR   3  -5.115  -0.261   3.641
   25    HE1  TYR   3           HE1      TYR   3  -4.385  -5.009   4.865
   26    HE2  TYR   3           HE2      TYR   3  -4.266  -0.841   5.894
   27    HH   TYR   3           HH       TYR   3  -4.466  -3.831   7.211
   28    H    TRP   4           H        TRP   4  -3.059  -1.838   2.664
   29    HA   TRP   4           HA       TRP   4  -2.196   0.434   3.589
   30   1HB   TRP   4          1HB       TRP   4  -0.420  -1.586   2.222
   31   2HB   TRP   4          2HB       TRP   4   0.231  -0.288   3.204
   32    HD1  TRP   4           HD1      TRP   4  -2.345  -3.168   3.591
   33    HE1  TRP   4           HE1      TRP   4  -2.182  -4.048   6.000
   34    HE3  TRP   4           HE3      TRP   4   1.131   0.037   5.457
   35    HZ2  TRP   4           HZ2      TRP   4  -0.770  -3.467   8.409
   36    HZ3  TRP   4           HZ3      TRP   4   1.877  -0.136   7.817
   37    HH2  TRP   4           HH2      TRP   4   0.930  -1.889   9.296
   38    H    LEU   5           H        LEU   5  -0.951  -0.479   0.380
   39    HA   LEU   5           HA       LEU   5   0.473   1.653  -0.489
   40   1HB   LEU   5          1HB       LEU   5   0.118  -0.076  -2.002
   41   2HB   LEU   5          2HB       LEU   5  -1.617  -0.110  -1.712
   42    HG   LEU   5           HG       LEU   5  -1.745   2.142  -2.883
   43   1HD1  LEU   5          1HD1      LEU   5   1.152   1.440  -3.289
   44   2HD1  LEU   5          2HD1      LEU   5   0.294   2.375  -4.513
   45   3HD1  LEU   5          3HD1      LEU   5   0.438   2.997  -2.869
   46   1HD2  LEU   5          1HD2      LEU   5  -1.988  -0.336  -3.851
   47   2HD2  LEU   5          2HD2      LEU   5  -2.078   1.072  -4.909
   48   3HD2  LEU   5          3HD2      LEU   5  -0.576   0.155  -4.788
   49    H    ALA   6           H        ALA   6  -3.127   1.636  -0.540
   50    HA   ALA   6           HA       ALA   6  -3.153   4.501  -1.273
   51   1HB   ALA   6          1HB       ALA   6  -5.198   2.312  -0.892
   52   2HB   ALA   6          2HB       ALA   6  -5.676   3.983  -1.193
   53   3HB   ALA   6          3HB       ALA   6  -4.720   3.110  -2.390
   54    H    HIS   7           H        HIS   7  -2.358   3.366   1.557
   55    HA   HIS   7           HA       HIS   7  -4.179   5.212   3.072
   56   1HB   HIS   7          1HB       HIS   7  -2.983   2.669   4.192
   57   2HB   HIS   7          2HB       HIS   7  -4.345   3.596   4.815
   58    HD1  HIS   7           HD1      HIS   7  -6.408   2.210   4.483
   59    HD2  HIS   7           HD2      HIS   7  -3.859   1.983   1.203
   60    HE1  HIS   7           HE1      HIS   7  -7.575   0.759   2.753
   61    HE2  HIS   7           HE2      HIS   7  -6.035   0.630   0.752
   62    H    LYS   8           H        LYS   8  -2.544   4.389   5.504
   63    HA   LYS   8           HA       LYS   8  -0.609   5.130   6.629
   64   1HB   LYS   8          1HB       LYS   8   0.566   5.354   3.848
   65   2HB   LYS   8          2HB       LYS   8   1.409   4.989   5.353
   66   1HG   LYS   8          1HG       LYS   8  -0.505   3.009   5.263
   67   2HG   LYS   8          2HG       LYS   8  -0.079   3.197   3.562
   68   1HD   LYS   8          1HD       LYS   8   1.772   2.571   5.873
   69   2HD   LYS   8          2HD       LYS   8   1.446   1.579   4.451
   70   1HE   LYS   8          1HE       LYS   8   2.321   3.798   3.200
   71   2HE   LYS   8          2HE       LYS   8   3.217   3.962   4.724
   72   1HZ   LYS   8          1HZ       LYS   8   3.843   1.592   4.491
   73   2HZ   LYS   8          2HZ       LYS   8   3.142   1.582   2.947
   74   3HZ   LYS   8          3HZ       LYS   8   4.485   2.574   3.263
   75    H    ALA   9           H        ALA   9   0.934   7.097   6.659
   76    HA   ALA   9           HA       ALA   9  -0.359   9.525   6.791
   77   1HB   ALA   9          1HB       ALA   9   2.469   8.809   5.983
   78   2HB   ALA   9          2HB       ALA   9   1.977  10.471   6.303
   79   3HB   ALA   9          3HB       ALA   9   1.885   9.262   7.583
   80    H    LEU  10           H        LEU  10  -0.885  11.195   5.340
   81    HA   LEU  10           HA       LEU  10   0.025  11.343   2.613
   82   1HB   LEU  10          1HB       LEU  10  -1.399   9.202   2.755
   83   2HB   LEU  10          2HB       LEU  10  -2.784  10.275   2.952
   84    HG   LEU  10           HG       LEU  10  -2.453   9.643   0.577
   85   1HD1  LEU  10          1HD1      LEU  10  -3.266  11.968   1.393
   86   2HD1  LEU  10          2HD1      LEU  10  -1.679  12.542   0.880
   87   3HD1  LEU  10          3HD1      LEU  10  -2.775  11.812  -0.294
   88   1HD2  LEU  10          1HD2      LEU  10   0.085   9.467   0.870
   89   2HD2  LEU  10          2HD2      LEU  10  -0.469  10.241  -0.614
   90   3HD2  LEU  10          3HD2      LEU  10   0.124  11.224   0.724
   91    H    ALA  11           H        ALA  11  -0.098  13.550   2.439
   92    HA   ALA  11           HA       ALA  11  -2.713  14.882   2.789
   93   1HB   ALA  11          1HB       ALA  11  -0.523  14.907   4.735
   94   2HB   ALA  11          2HB       ALA  11  -1.010  16.529   4.245
   95   3HB   ALA  11          3HB       ALA  11  -2.198  15.422   4.934
   96   1HN   NH2  12          1HN       NH2  13  -2.234  17.433   2.344
   97   2HN   NH2  12          2HN       NH2  13  -1.164  17.731   1.060
  Start of MODEL   11
    1   1H    ACE   0          1H        ACE  14  -1.736  -9.344   2.430
    2   2H    ACE   0          2H        ACE  14  -2.235  -9.166   4.113
    3   3H    ACE   0          3H        ACE  14  -0.535  -9.001   3.675
    4    H    ILE   1           H        ILE   1   0.176  -7.030   2.752
    5    HA   ILE   1           HA       ILE   1  -0.975  -4.637   3.552
    6    HB   ILE   1           HB       ILE   1   0.887  -5.519   1.410
    7   1HG1  ILE   1          1HG1      ILE   1   0.933  -3.591   3.744
    8   2HG1  ILE   1          2HG1      ILE   1   1.757  -5.148   3.615
    9   1HG2  ILE   1          1HG2      ILE   1  -0.749  -3.084   1.183
   10   2HG2  ILE   1          2HG2      ILE   1   0.977  -2.753   1.154
   11   3HG2  ILE   1          3HG2      ILE   1   0.275  -3.860  -0.021
   12   1HD1  ILE   1          1HD1      ILE   1   2.992  -4.135   1.602
   13   2HD1  ILE   1          2HD1      ILE   1   2.381  -2.577   2.160
   14   3HD1  ILE   1          3HD1      ILE   1   3.443  -3.531   3.196
   15    H    ASP   2           H        ASP   2  -0.979  -5.242   0.086
   16    HA   ASP   2           HA       ASP   2  -2.658  -4.940  -1.545
   17   1HB   ASP   2          1HB       ASP   2  -3.678  -6.684   0.011
   18   2HB   ASP   2          2HB       ASP   2  -4.530  -5.356   0.802
   19    H    TYR   3           H        TYR   3  -4.206  -3.602   1.375
   20    HA   TYR   3           HA       TYR   3  -5.038  -1.224  -0.057
   21   1HB   TYR   3          1HB       TYR   3  -6.120  -0.687   2.026
   22   2HB   TYR   3          2HB       TYR   3  -6.276  -2.420   1.766
   23    HD1  TYR   3           HD1      TYR   3  -4.622   0.211   3.727
   24    HD2  TYR   3           HD2      TYR   3  -5.052  -4.019   3.143
   25    HE1  TYR   3           HE1      TYR   3  -3.533  -0.195   5.912
   26    HE2  TYR   3           HE2      TYR   3  -3.959  -4.428   5.331
   27    HH   TYR   3           HH       TYR   3  -3.459  -1.961   7.619
   28    H    TRP   4           H        TRP   4  -2.747  -1.655   2.691
   29    HA   TRP   4           HA       TRP   4  -1.701   0.613   3.470
   30   1HB   TRP   4          1HB       TRP   4  -0.184  -1.536   1.996
   31   2HB   TRP   4          2HB       TRP   4   0.637  -0.240   2.842
   32    HD1  TRP   4           HD1      TRP   4  -2.045  -2.934   3.660
   33    HE1  TRP   4           HE1      TRP   4  -1.641  -3.736   6.067
   34    HE3  TRP   4           HE3      TRP   4   1.854   0.064   4.933
   35    HZ2  TRP   4           HZ2      TRP   4   0.109  -3.183   8.251
   36    HZ3  TRP   4           HZ3      TRP   4   2.887  -0.085   7.185
   37    HH2  TRP   4           HH2      TRP   4   2.017  -1.709   8.847
   38    H    LEU   5           H        LEU   5  -0.869  -0.457   0.177
   39    HA   LEU   5           HA       LEU   5   0.527   1.642  -0.879
   40   1HB   LEU   5          1HB       LEU   5   0.050  -0.192  -2.255
   41   2HB   LEU   5          2HB       LEU   5  -1.671  -0.144  -1.885
   42    HG   LEU   5           HG       LEU   5  -1.777   2.053  -3.150
   43   1HD1  LEU   5          1HD1      LEU   5   1.047   1.187  -3.816
   44   2HD1  LEU   5          2HD1      LEU   5   0.138   2.322  -4.814
   45   3HD1  LEU   5          3HD1      LEU   5   0.524   2.731  -3.141
   46   1HD2  LEU   5          1HD2      LEU   5  -2.341  -0.286  -4.046
   47   2HD2  LEU   5          2HD2      LEU   5  -1.995   0.950  -5.255
   48   3HD2  LEU   5          3HD2      LEU   5  -0.766  -0.244  -4.839
   49    H    ALA   6           H        ALA   6  -3.070   1.558  -0.788
   50    HA   ALA   6           HA       ALA   6  -3.180   4.421  -1.518
   51   1HB   ALA   6          1HB       ALA   6  -5.062   2.106  -1.220
   52   2HB   ALA   6          2HB       ALA   6  -5.723   3.741  -1.210
   53   3HB   ALA   6          3HB       ALA   6  -4.811   3.167  -2.606
   54    H    HIS   7           H        HIS   7  -2.710   2.820   1.361
   55    HA   HIS   7           HA       HIS   7  -4.252   4.888   2.896
   56   1HB   HIS   7          1HB       HIS   7  -3.400   2.135   3.836
   57   2HB   HIS   7          2HB       HIS   7  -4.587   3.203   4.581
   58    HD1  HIS   7           HD1      HIS   7  -6.793   2.047   4.259
   59    HD2  HIS   7           HD2      HIS   7  -4.501   1.962   0.788
   60    HE1  HIS   7           HE1      HIS   7  -8.220   0.960   2.465
   61    HE2  HIS   7           HE2      HIS   7  -6.845   0.938   0.347
   62    H    LYS   8           H        LYS   8  -1.184   3.989   1.962
   63    HA   LYS   8           HA       LYS   8   0.353   4.186   4.370
   64   1HB   LYS   8          1HB       LYS   8   0.916   4.800   1.455
   65   2HB   LYS   8          2HB       LYS   8   2.170   4.760   2.695
   66   1HG   LYS   8          1HG       LYS   8   0.610   2.394   2.983
   67   2HG   LYS   8          2HG       LYS   8   1.013   2.558   1.273
   68   1HD   LYS   8          1HD       LYS   8   2.809   1.338   2.333
   69   2HD   LYS   8          2HD       LYS   8   3.408   2.954   1.957
   70   1HE   LYS   8          1HE       LYS   8   2.265   3.215   4.507
   71   2HE   LYS   8          2HE       LYS   8   3.146   1.675   4.556
   72   1HZ   LYS   8          1HZ       LYS   8   4.267   4.179   3.421
   73   2HZ   LYS   8          2HZ       LYS   8   4.555   3.663   5.014
   74   3HZ   LYS   8          3HZ       LYS   8   5.089   2.724   3.704
   75    H    ALA   9           H        ALA   9   2.169   6.254   3.932
   76    HA   ALA   9           HA       ALA   9   0.738   8.546   4.993
   77   1HB   ALA   9          1HB       ALA   9   3.567   7.975   4.080
   78   2HB   ALA   9          2HB       ALA   9   3.092   9.540   4.741
   79   3HB   ALA   9          3HB       ALA   9   2.966   8.089   5.735
   80    H    LEU  10           H        LEU  10  -0.621   9.589   3.535
   81    HA   LEU  10           HA       LEU  10   0.662  10.710   1.081
   82   1HB   LEU  10          1HB       LEU  10  -0.739   8.507   0.825
   83   2HB   LEU  10          2HB       LEU  10  -2.128   9.575   1.028
   84    HG   LEU  10           HG       LEU  10  -0.319  10.805  -0.817
   85   1HD1  LEU  10          1HD1      LEU  10   0.516   8.464  -1.138
   86   2HD1  LEU  10          2HD1      LEU  10  -1.121   7.983  -1.584
   87   3HD1  LEU  10          3HD1      LEU  10  -0.237   9.135  -2.584
   88   1HD2  LEU  10          1HD2      LEU  10  -3.116   9.748  -0.761
   89   2HD2  LEU  10          2HD2      LEU  10  -2.542  11.380  -1.101
   90   3HD2  LEU  10          3HD2      LEU  10  -2.413  10.125  -2.333
   91    H    ALA  11           H        ALA  11  -1.203  12.249   0.051
   92    HA   ALA  11           HA       ALA  11  -2.382  14.276   0.356
   93   1HB   ALA  11          1HB       ALA  11  -3.810  12.318   1.385
   94   2HB   ALA  11          2HB       ALA  11  -3.394  13.075   2.923
   95   3HB   ALA  11          3HB       ALA  11  -4.281  13.988   1.702
   96   1HN   NH2  12          1HN       NH2  13   0.307  14.383   1.354
   97   2HN   NH2  12          2HN       NH2  13   0.336  15.348   2.749
  Start of MODEL   12
    1   1H    ACE   0          1H        ACE  14  -0.851  -9.216   3.731
    2   2H    ACE   0          2H        ACE  14  -1.446  -9.418   2.082
    3   3H    ACE   0          3H        ACE  14  -2.576  -9.434   3.436
    4    H    ILE   1           H        ILE   1   0.068  -7.230   2.416
    5    HA   ILE   1           HA       ILE   1  -1.031  -4.861   3.418
    6    HB   ILE   1           HB       ILE   1   0.816  -5.632   1.219
    7   1HG1  ILE   1          1HG1      ILE   1   0.941  -3.906   3.702
    8   2HG1  ILE   1          2HG1      ILE   1   1.683  -5.491   3.461
    9   1HG2  ILE   1          1HG2      ILE   1  -0.738  -3.140   1.223
   10   2HG2  ILE   1          2HG2      ILE   1   1.000  -2.860   1.226
   11   3HG2  ILE   1          3HG2      ILE   1   0.267  -3.825  -0.050
   12   1HD1  ILE   1          1HD1      ILE   1   2.720  -4.061   1.360
   13   2HD1  ILE   1          2HD1      ILE   1   2.620  -2.830   2.619
   14   3HD1  ILE   1          3HD1      ILE   1   3.537  -4.309   2.903
   15    H    ASP   2           H        ASP   2  -0.983  -5.196  -0.077
   16    HA   ASP   2           HA       ASP   2  -2.628  -4.752  -1.709
   17   1HB   ASP   2          1HB       ASP   2  -3.675  -6.594  -0.219
   18   2HB   ASP   2          2HB       ASP   2  -4.618  -5.287   0.500
   19    H    TYR   3           H        TYR   3  -4.167  -3.641   1.307
   20    HA   TYR   3           HA       TYR   3  -5.016  -1.163   0.074
   21   1HB   TYR   3          1HB       TYR   3  -6.131  -0.829   2.155
   22   2HB   TYR   3          2HB       TYR   3  -6.172  -2.561   1.851
   23    HD1  TYR   3           HD1      TYR   3  -4.651   0.127   3.847
   24    HD2  TYR   3           HD2      TYR   3  -4.864  -4.109   3.192
   25    HE1  TYR   3           HE1      TYR   3  -3.510  -0.260   6.011
   26    HE2  TYR   3           HE2      TYR   3  -3.720  -4.500   5.358
   27    HH   TYR   3           HH       TYR   3  -3.038  -3.539   7.272
   28    H    TRP   4           H        TRP   4  -2.682  -1.808   2.739
   29    HA   TRP   4           HA       TRP   4  -1.643   0.420   3.665
   30   1HB   TRP   4          1HB       TRP   4  -0.113  -1.635   2.073
   31   2HB   TRP   4          2HB       TRP   4   0.691  -0.409   3.028
   32    HD1  TRP   4           HD1      TRP   4  -2.002  -3.158   3.601
   33    HE1  TRP   4           HE1      TRP   4  -1.635  -4.137   5.946
   34    HE3  TRP   4           HE3      TRP   4   1.882  -0.279   5.142
   35    HZ2  TRP   4           HZ2      TRP   4   0.089  -3.755   8.190
   36    HZ3  TRP   4           HZ3      TRP   4   2.887  -0.595   7.390
   37    HH2  TRP   4           HH2      TRP   4   1.995  -2.335   8.916
   38    H    LEU   5           H        LEU   5  -0.845  -0.473   0.308
   39    HA   LEU   5           HA       LEU   5   0.569   1.756  -0.550
   40   1HB   LEU   5          1HB       LEU   5   0.333  -0.109  -1.966
   41   2HB   LEU   5          2HB       LEU   5  -1.420  -0.129  -1.798
   42    HG   LEU   5           HG       LEU   5  -0.760   2.390  -2.919
   43   1HD1  LEU   5          1HD1      LEU   5   1.434   1.138  -3.449
   44   2HD1  LEU   5          2HD1      LEU   5   0.461   0.163  -4.550
   45   3HD1  LEU   5          3HD1      LEU   5   0.598   1.903  -4.799
   46   1HD2  LEU   5          1HD2      LEU   5  -1.874  -0.153  -4.147
   47   2HD2  LEU   5          2HD2      LEU   5  -2.812   1.082  -3.308
   48   3HD2  LEU   5          3HD2      LEU   5  -2.028   1.461  -4.842
   49    H    ALA   6           H        ALA   6  -3.011   1.412  -0.719
   50    HA   ALA   6           HA       ALA   6  -3.326   4.211  -1.548
   51   1HB   ALA   6          1HB       ALA   6  -5.062   1.826  -0.980
   52   2HB   ALA   6          2HB       ALA   6  -5.807   3.417  -1.127
   53   3HB   ALA   6          3HB       ALA   6  -4.893   2.745  -2.476
   54    H    HIS   7           H        HIS   7  -2.730   2.805   1.428
   55    HA   HIS   7           HA       HIS   7  -4.345   4.884   2.866
   56   1HB   HIS   7          1HB       HIS   7  -3.282   2.239   3.903
   57   2HB   HIS   7          2HB       HIS   7  -4.474   3.282   4.676
   58    HD1  HIS   7           HD1      HIS   7  -6.635   2.002   4.527
   59    HD2  HIS   7           HD2      HIS   7  -4.554   1.909   0.925
   60    HE1  HIS   7           HE1      HIS   7  -8.124   0.821   2.844
   61    HE2  HIS   7           HE2      HIS   7  -6.877   0.795   0.650
   62    H    LYS   8           H        LYS   8  -1.533   2.875   3.798
   63    HA   LYS   8           HA       LYS   8   0.408   3.521   4.982
   64   1HB   LYS   8          1HB       LYS   8   0.164   5.483   2.681
   65   2HB   LYS   8          2HB       LYS   8   1.644   5.230   3.604
   66   1HG   LYS   8          1HG       LYS   8   0.841   2.652   2.933
   67   2HG   LYS   8          2HG       LYS   8   0.486   3.592   1.483
   68   1HD   LYS   8          1HD       LYS   8   2.674   3.585   0.965
   69   2HD   LYS   8          2HD       LYS   8   3.011   4.472   2.451
   70   1HE   LYS   8          1HE       LYS   8   2.586   1.490   2.565
   71   2HE   LYS   8          2HE       LYS   8   4.169   2.148   2.108
   72   1HZ   LYS   8          1HZ       LYS   8   2.848   3.427   4.360
   73   2HZ   LYS   8          2HZ       LYS   8   3.407   1.847   4.640
   74   3HZ   LYS   8          3HZ       LYS   8   4.487   3.057   4.134
   75    H    ALA   9           H        ALA   9   1.506   6.103   5.234
   76    HA   ALA   9           HA       ALA   9  -0.205   7.208   7.365
   77   1HB   ALA   9          1HB       ALA   9   2.273   6.809   7.540
   78   2HB   ALA   9          2HB       ALA   9   2.514   8.066   6.326
   79   3HB   ALA   9          3HB       ALA   9   1.811   8.475   7.890
   80    H    LEU  10           H        LEU  10   1.545   8.637   4.574
   81    HA   LEU  10           HA       LEU  10   0.996  10.503   3.231
   82   1HB   LEU  10          1HB       LEU  10  -0.832   9.031   2.607
   83   2HB   LEU  10          2HB       LEU  10  -1.725   9.454   4.068
   84    HG   LEU  10           HG       LEU  10  -1.744  11.846   3.265
   85   1HD1  LEU  10          1HD1      LEU  10  -0.346  10.501   0.981
   86   2HD1  LEU  10          2HD1      LEU  10  -1.430  11.847   0.630
   87   3HD1  LEU  10          3HD1      LEU  10  -0.046  12.084   1.699
   88   1HD2  LEU  10          1HD2      LEU  10  -3.216   9.554   2.223
   89   2HD2  LEU  10          2HD2      LEU  10  -3.816  11.145   2.693
   90   3HD2  LEU  10          3HD2      LEU  10  -3.185  10.886   1.066
   91    H    ALA  11           H        ALA  11  -1.876  10.943   5.204
   92    HA   ALA  11           HA       ALA  11  -2.481  12.672   6.699
   93   1HB   ALA  11          1HB       ALA  11   0.134  11.765   7.305
   94   2HB   ALA  11          2HB       ALA  11   0.185  13.525   7.411
   95   3HB   ALA  11          3HB       ALA  11  -0.974  12.615   8.381
   96   1HN   NH2  12          1HN       NH2  13  -2.848  14.951   6.449
   97   2HN   NH2  12          2HN       NH2  13  -2.040  15.908   5.302
  Start of MODEL   13
    1   1H    ACE   0          1H        ACE  14  -0.845  -9.189   2.304
    2   2H    ACE   0          2H        ACE  14  -2.547  -9.367   2.727
    3   3H    ACE   0          3H        ACE  14  -1.340  -9.170   3.996
    4    H    ILE   1           H        ILE   1   0.088  -7.093   2.346
    5    HA   ILE   1           HA       ILE   1  -1.055  -4.774   3.462
    6    HB   ILE   1           HB       ILE   1   0.916  -5.466   1.369
    7   1HG1  ILE   1          1HG1      ILE   1   2.253  -3.816   2.741
    8   2HG1  ILE   1          2HG1      ILE   1   0.836  -3.644   3.781
    9   1HG2  ILE   1          1HG2      ILE   1  -0.702  -3.009   1.210
   10   2HG2  ILE   1          2HG2      ILE   1   1.032  -2.709   1.278
   11   3HG2  ILE   1          3HG2      ILE   1   0.364  -3.727   0.004
   12   1HD1  ILE   1          1HD1      ILE   1   0.877  -6.098   4.195
   13   2HD1  ILE   1          2HD1      ILE   1   2.349  -6.213   3.228
   14   3HD1  ILE   1          3HD1      ILE   1   2.355  -5.303   4.740
   15    H    ASP   2           H        ASP   2  -0.912  -5.068  -0.043
   16    HA   ASP   2           HA       ASP   2  -2.481  -4.550  -1.718
   17   1HB   ASP   2          1HB       ASP   2  -3.831  -5.981   0.455
   18   2HB   ASP   2          2HB       ASP   2  -4.934  -4.966  -0.475
   19    H    TYR   3           H        TYR   3  -4.203  -3.559   1.243
   20    HA   TYR   3           HA       TYR   3  -5.003  -1.056   0.027
   21   1HB   TYR   3          1HB       TYR   3  -6.223  -0.772   2.057
   22   2HB   TYR   3          2HB       TYR   3  -6.240  -2.499   1.719
   23    HD1  TYR   3           HD1      TYR   3  -4.798   0.158   3.819
   24    HD2  TYR   3           HD2      TYR   3  -5.005  -4.067   3.095
   25    HE1  TYR   3           HE1      TYR   3  -3.757  -0.266   6.023
   26    HE2  TYR   3           HE2      TYR   3  -3.959  -4.492   5.301
   27    HH   TYR   3           HH       TYR   3  -3.903  -2.925   7.636
   28    H    TRP   4           H        TRP   4  -2.721  -1.826   2.702
   29    HA   TRP   4           HA       TRP   4  -1.768   0.483   3.697
   30   1HB   TRP   4          1HB       TRP   4  -0.137  -1.621   2.266
   31   2HB   TRP   4          2HB       TRP   4   0.588  -0.388   3.268
   32    HD1  TRP   4           HD1      TRP   4  -2.117  -3.152   3.653
   33    HE1  TRP   4           HE1      TRP   4  -1.895  -4.137   6.012
   34    HE3  TRP   4           HE3      TRP   4   1.616  -0.223   5.466
   35    HZ2  TRP   4           HZ2      TRP   4  -0.337  -3.743   8.364
   36    HZ3  TRP   4           HZ3      TRP   4   2.469  -0.545   7.774
   37    HH2  TRP   4           HH2      TRP   4   1.496  -2.305   9.228
   38    H    LEU   5           H        LEU   5  -1.111  -0.564   0.379
   39    HA   LEU   5           HA       LEU   5   0.505   1.502  -0.587
   40   1HB   LEU   5          1HB       LEU   5  -0.672  -0.726  -1.534
   41   2HB   LEU   5          2HB       LEU   5  -1.739   0.463  -2.269
   42    HG   LEU   5           HG       LEU   5  -0.087   0.248  -3.901
   43   1HD1  LEU   5          1HD1      LEU   5  -0.275   2.637  -2.985
   44   2HD1  LEU   5          2HD1      LEU   5   1.254   2.326  -2.162
   45   3HD1  LEU   5          3HD1      LEU   5   1.172   2.268  -3.923
   46   1HD2  LEU   5          1HD2      LEU   5   1.347  -0.944  -1.835
   47   2HD2  LEU   5          2HD2      LEU   5   1.892  -0.761  -3.502
   48   3HD2  LEU   5          3HD2      LEU   5   2.340   0.440  -2.290
   49    H    ALA   6           H        ALA   6  -3.087   1.404  -0.622
   50    HA   ALA   6           HA       ALA   6  -3.209   4.232  -1.480
   51   1HB   ALA   6          1HB       ALA   6  -4.660   2.039  -2.051
   52   2HB   ALA   6          2HB       ALA   6  -5.606   2.642  -0.691
   53   3HB   ALA   6          3HB       ALA   6  -5.354   3.659  -2.110
   54    H    HIS   7           H        HIS   7  -2.907   2.698   1.502
   55    HA   HIS   7           HA       HIS   7  -4.539   4.806   2.874
   56   1HB   HIS   7          1HB       HIS   7  -3.601   2.114   3.910
   57   2HB   HIS   7          2HB       HIS   7  -4.814   3.167   4.637
   58    HD1  HIS   7           HD1      HIS   7  -6.985   1.925   4.325
   59    HD2  HIS   7           HD2      HIS   7  -4.704   1.919   0.847
   60    HE1  HIS   7           HE1      HIS   7  -8.389   0.824   2.518
   61    HE2  HIS   7           HE2      HIS   7  -7.019   0.845   0.403
   62    H    LYS   8           H        LYS   8  -3.076   3.774   5.390
   63    HA   LYS   8           HA       LYS   8  -1.178   4.383   6.653
   64   1HB   LYS   8          1HB       LYS   8   0.132   4.874   3.970
   65   2HB   LYS   8          2HB       LYS   8   0.896   4.360   5.473
   66   1HG   LYS   8          1HG       LYS   8  -0.314   2.218   5.369
   67   2HG   LYS   8          2HG       LYS   8  -1.094   2.728   3.871
   68   1HD   LYS   8          1HD       LYS   8   0.731   1.446   3.112
   69   2HD   LYS   8          2HD       LYS   8   1.328   3.100   2.998
   70   1HE   LYS   8          1HE       LYS   8   1.801   2.016   5.658
   71   2HE   LYS   8          2HE       LYS   8   2.552   1.007   4.405
   72   1HZ   LYS   8          1HZ       LYS   8   2.713   3.954   4.289
   73   2HZ   LYS   8          2HZ       LYS   8   3.834   3.061   5.201
   74   3HZ   LYS   8          3HZ       LYS   8   3.704   2.808   3.526
   75    H    ALA   9           H        ALA   9   0.311   6.357   6.966
   76    HA   ALA   9           HA       ALA   9  -1.036   8.754   7.193
   77   1HB   ALA   9          1HB       ALA   9   1.255   8.178   8.020
   78   2HB   ALA   9          2HB       ALA   9   1.868   8.401   6.382
   79   3HB   ALA   9          3HB       ALA   9   1.192   9.770   7.265
   80    H    LEU  10           H        LEU  10   0.311   7.377   4.256
   81    HA   LEU  10           HA       LEU  10   0.564   9.543   2.529
   82   1HB   LEU  10          1HB       LEU  10   0.878   7.055   2.114
   83   2HB   LEU  10          2HB       LEU  10  -0.869   6.949   1.889
   84    HG   LEU  10           HG       LEU  10   0.708   8.989   0.345
   85   1HD1  LEU  10          1HD1      LEU  10   0.398   6.046  -0.314
   86   2HD1  LEU  10          2HD1      LEU  10   0.882   7.270  -1.486
   87   3HD1  LEU  10          3HD1      LEU  10   1.908   6.929  -0.092
   88   1HD2  LEU  10          1HD2      LEU  10  -1.953   7.643   0.232
   89   2HD2  LEU  10          2HD2      LEU  10  -1.531   9.323  -0.097
   90   3HD2  LEU  10          3HD2      LEU  10  -1.204   8.079  -1.303
   91    H    ALA  11           H        ALA  11  -2.472   7.884   3.441
   92    HA   ALA  11           HA       ALA  11  -3.961  10.322   2.542
   93   1HB   ALA  11          1HB       ALA  11  -3.832   8.079   1.058
   94   2HB   ALA  11          2HB       ALA  11  -5.157   7.621   2.129
   95   3HB   ALA  11          3HB       ALA  11  -5.289   9.069   1.131
   96   1HN   NH2  12          1HN       NH2  13  -4.560  10.999   4.682
   97   2HN   NH2  12          2HN       NH2  13  -5.450  10.029   5.753
  Start of MODEL   14
    1   1H    ACE   0          1H        ACE  14  -0.577  -9.171   2.681
    2   2H    ACE   0          2H        ACE  14  -2.286  -9.413   3.045
    3   3H    ACE   0          3H        ACE  14  -1.154  -9.031   4.342
    4    H    ILE   1           H        ILE   1   0.277  -6.983   2.835
    5    HA   ILE   1           HA       ILE   1  -1.008  -4.655   3.586
    6    HB   ILE   1           HB       ILE   1   0.998  -5.450   1.558
    7   1HG1  ILE   1          1HG1      ILE   1   2.213  -3.560   2.761
    8   2HG1  ILE   1          2HG1      ILE   1   0.797  -3.446   3.810
    9   1HG2  ILE   1          1HG2      ILE   1  -0.740  -3.093   1.178
   10   2HG2  ILE   1          2HG2      ILE   1   0.981  -2.720   1.183
   11   3HG2  ILE   1          3HG2      ILE   1   0.336  -3.888   0.032
   12   1HD1  ILE   1          1HD1      ILE   1   2.396  -5.985   3.371
   13   2HD1  ILE   1          2HD1      ILE   1   2.594  -4.909   4.756
   14   3HD1  ILE   1          3HD1      ILE   1   1.068  -5.759   4.511
   15    H    ASP   2           H        ASP   2  -0.866  -5.307   0.126
   16    HA   ASP   2           HA       ASP   2  -2.486  -5.061  -1.572
   17   1HB   ASP   2          1HB       ASP   2  -3.515  -6.842  -0.113
   18   2HB   ASP   2          2HB       ASP   2  -4.384  -5.565   0.740
   19    H    TYR   3           H        TYR   3  -4.235  -3.766   1.248
   20    HA   TYR   3           HA       TYR   3  -5.052  -1.427  -0.252
   21   1HB   TYR   3          1HB       TYR   3  -6.268  -0.901   1.775
   22   2HB   TYR   3          2HB       TYR   3  -6.385  -2.630   1.482
   23    HD1  TYR   3           HD1      TYR   3  -5.133  -4.235   2.865
   24    HD2  TYR   3           HD2      TYR   3  -4.985  -0.009   3.622
   25    HE1  TYR   3           HE1      TYR   3  -4.170  -4.669   5.108
   26    HE2  TYR   3           HE2      TYR   3  -4.022  -0.443   5.864
   27    HH   TYR   3           HH       TYR   3  -2.915  -2.098   7.096
   28    H    TRP   4           H        TRP   4  -2.929  -1.762   2.639
   29    HA   TRP   4           HA       TRP   4  -2.000   0.537   3.464
   30   1HB   TRP   4          1HB       TRP   4  -0.329  -1.568   2.096
   31   2HB   TRP   4          2HB       TRP   4   0.399  -0.242   2.981
   32    HD1  TRP   4           HD1      TRP   4  -2.211  -3.037   3.631
   33    HE1  TRP   4           HE1      TRP   4  -1.950  -3.810   6.067
   34    HE3  TRP   4           HE3      TRP   4   1.434   0.156   5.169
   35    HZ2  TRP   4           HZ2      TRP   4  -0.398  -3.164   8.369
   36    HZ3  TRP   4           HZ3      TRP   4   2.297   0.064   7.493
   37    HH2  TRP   4           HH2      TRP   4   1.384  -1.595   9.096
   38    H    LEU   5           H        LEU   5  -0.993  -0.502   0.210
   39    HA   LEU   5           HA       LEU   5   0.451   1.565  -0.798
   40   1HB   LEU   5          1HB       LEU   5  -0.036  -0.173  -2.255
   41   2HB   LEU   5          2HB       LEU   5  -1.743  -0.187  -1.828
   42    HG   LEU   5           HG       LEU   5  -1.955   2.034  -3.040
   43   1HD1  LEU   5          1HD1      LEU   5   0.921   1.392  -3.490
   44   2HD1  LEU   5          2HD1      LEU   5   0.030   2.054  -4.860
   45   3HD1  LEU   5          3HD1      LEU   5   0.129   2.962  -3.351
   46   1HD2  LEU   5          1HD2      LEU   5  -2.042  -0.581  -3.945
   47   2HD2  LEU   5          2HD2      LEU   5  -2.625   0.823  -4.838
   48   3HD2  LEU   5          3HD2      LEU   5  -0.999   0.206  -5.130
   49    H    ALA   6           H        ALA   6  -3.150   1.640  -0.719
   50    HA   ALA   6           HA       ALA   6  -3.130   4.513  -1.430
   51   1HB   ALA   6          1HB       ALA   6  -4.792   2.290  -1.819
   52   2HB   ALA   6          2HB       ALA   6  -5.685   3.325  -0.706
   53   3HB   ALA   6          3HB       ALA   6  -5.156   3.957  -2.265
   54    H    HIS   7           H        HIS   7  -2.439   3.125   1.393
   55    HA   HIS   7           HA       HIS   7  -4.100   5.054   2.987
   56   1HB   HIS   7          1HB       HIS   7  -2.989   2.397   3.930
   57   2HB   HIS   7          2HB       HIS   7  -4.243   3.371   4.692
   58    HD1  HIS   7           HD1      HIS   7  -6.368   2.056   4.446
   59    HD2  HIS   7           HD2      HIS   7  -4.139   2.034   0.932
   60    HE1  HIS   7           HE1      HIS   7  -7.752   0.827   2.707
   61    HE2  HIS   7           HE2      HIS   7  -6.412   0.836   0.566
   62    H    LYS   8           H        LYS   8  -0.952   4.005   2.109
   63    HA   LYS   8           HA       LYS   8   0.324   5.155   4.535
   64   1HB   LYS   8          1HB       LYS   8   2.358   4.195   3.500
   65   2HB   LYS   8          2HB       LYS   8   1.068   2.994   3.584
   66   1HG   LYS   8          1HG       LYS   8   0.621   3.122   1.284
   67   2HG   LYS   8          2HG       LYS   8   1.388   4.704   1.128
   68   1HD   LYS   8          1HD       LYS   8   2.932   3.164   0.169
   69   2HD   LYS   8          2HD       LYS   8   3.578   3.534   1.767
   70   1HE   LYS   8          1HE       LYS   8   2.171   1.449   2.534
   71   2HE   LYS   8          2HE       LYS   8   2.239   1.013   0.814
   72   1HZ   LYS   8          1HZ       LYS   8   4.720   1.694   1.085
   73   2HZ   LYS   8          2HZ       LYS   8   4.446   1.363   2.726
   74   3HZ   LYS   8          3HZ       LYS   8   4.214   0.145   1.564
   75    H    ALA   9           H        ALA   9   2.645   6.197   3.428
   76    HA   ALA   9           HA       ALA   9   1.866   8.836   2.638
   77   1HB   ALA   9          1HB       ALA   9   4.110   7.552   3.556
   78   2HB   ALA   9          2HB       ALA   9   4.558   7.879   1.882
   79   3HB   ALA   9          3HB       ALA   9   4.098   9.207   2.947
   80    H    LEU  10           H        LEU  10   0.393   8.279   0.786
   81    HA   LEU  10           HA       LEU  10   1.867   7.549  -1.718
   82   1HB   LEU  10          1HB       LEU  10   0.028   6.083  -1.197
   83   2HB   LEU  10          2HB       LEU  10  -1.038   7.447  -0.857
   84    HG   LEU  10           HG       LEU  10  -0.061   7.888  -3.461
   85   1HD1  LEU  10          1HD1      LEU  10   0.622   5.470  -3.411
   86   2HD1  LEU  10          2HD1      LEU  10  -1.070   5.046  -3.145
   87   3HD1  LEU  10          3HD1      LEU  10  -0.583   5.836  -4.646
   88   1HD2  LEU  10          1HD2      LEU  10  -2.492   7.787  -2.064
   89   2HD2  LEU  10          2HD2      LEU  10  -2.264   8.303  -3.735
   90   3HD2  LEU  10          3HD2      LEU  10  -2.681   6.627  -3.378
   91    H    ALA  11           H        ALA  11  -0.862   9.657  -0.712
   92    HA   ALA  11           HA       ALA  11  -0.102  11.563  -2.882
   93   1HB   ALA  11          1HB       ALA  11  -2.455  10.472  -2.398
   94   2HB   ALA  11          2HB       ALA  11  -2.566  11.728  -1.165
   95   3HB   ALA  11          3HB       ALA  11  -2.364  12.171  -2.860
   96   1HN   NH2  12          1HN       NH2  13   1.718  11.777  -0.802
   97   2HN   NH2  12          2HN       NH2  13   1.396  13.145   0.150
  Start of MODEL   15
    1   1H    ACE   0          1H        ACE  14  -2.129  -9.383   3.846
    2   2H    ACE   0          2H        ACE  14  -0.422  -9.186   3.445
    3   3H    ACE   0          3H        ACE  14  -1.599  -9.485   2.166
    4    H    ILE   1           H        ILE   1   0.261  -7.190   2.474
    5    HA   ILE   1           HA       ILE   1  -0.880  -4.836   3.416
    6    HB   ILE   1           HB       ILE   1   0.974  -5.639   1.258
    7   1HG1  ILE   1          1HG1      ILE   1   0.960  -3.659   3.545
    8   2HG1  ILE   1          2HG1      ILE   1   1.826  -5.195   3.458
    9   1HG2  ILE   1          1HG2      ILE   1  -0.719  -3.229   1.012
   10   2HG2  ILE   1          2HG2      ILE   1   1.004  -2.901   0.907
   11   3HG2  ILE   1          3HG2      ILE   1   0.258  -4.041  -0.208
   12   1HD1  ILE   1          1HD1      ILE   1   2.334  -2.827   1.637
   13   2HD1  ILE   1          2HD1      ILE   1   3.307  -3.232   3.051
   14   3HD1  ILE   1          3HD1      ILE   1   3.248  -4.335   1.675
   15    H    ASP   2           H        ASP   2  -0.980  -5.414  -0.061
   16    HA   ASP   2           HA       ASP   2  -2.684  -5.055  -1.653
   17   1HB   ASP   2          1HB       ASP   2  -3.693  -6.849  -0.224
   18   2HB   ASP   2          2HB       ASP   2  -4.429  -5.592   0.771
   19    H    TYR   3           H        TYR   3  -4.237  -3.797   1.287
   20    HA   TYR   3           HA       TYR   3  -5.082  -1.388  -0.075
   21   1HB   TYR   3          1HB       TYR   3  -6.177  -0.937   2.012
   22   2HB   TYR   3          2HB       TYR   3  -6.269  -2.675   1.741
   23    HD1  TYR   3           HD1      TYR   3  -4.638   0.004   3.675
   24    HD2  TYR   3           HD2      TYR   3  -5.004  -4.237   3.103
   25    HE1  TYR   3           HE1      TYR   3  -3.497  -0.384   5.840
   26    HE2  TYR   3           HE2      TYR   3  -3.866  -4.626   5.273
   27    HH   TYR   3           HH       TYR   3  -3.263  -3.601   7.236
   28    H    TRP   4           H        TRP   4  -2.599  -2.018   2.431
   29    HA   TRP   4           HA       TRP   4  -1.715   0.363   3.335
   30   1HB   TRP   4          1HB       TRP   4  -0.099  -1.766   1.939
   31   2HB   TRP   4          2HB       TRP   4   0.652  -0.445   2.807
   32    HD1  TRP   4           HD1      TRP   4  -1.935  -3.247   3.516
   33    HE1  TRP   4           HE1      TRP   4  -1.593  -4.033   5.936
   34    HE3  TRP   4           HE3      TRP   4   1.703  -0.016   4.970
   35    HZ2  TRP   4           HZ2      TRP   4   0.006  -3.377   8.199
   36    HZ3  TRP   4           HZ3      TRP   4   2.631  -0.104   7.271
   37    HH2  TRP   4           HH2      TRP   4   1.784  -1.783   8.890
   38    H    LEU   5           H        LEU   5  -1.317  -0.690  -0.030
   39    HA   LEU   5           HA       LEU   5   0.273   1.180  -1.235
   40   1HB   LEU   5          1HB       LEU   5  -0.691  -0.253  -2.744
   41   2HB   LEU   5          2HB       LEU   5  -2.217  -0.295  -1.869
   42    HG   LEU   5           HG       LEU   5  -2.673   2.036  -2.772
   43   1HD1  LEU   5          1HD1      LEU   5  -0.157   2.313  -3.355
   44   2HD1  LEU   5          2HD1      LEU   5  -0.535   1.369  -4.795
   45   3HD1  LEU   5          3HD1      LEU   5  -1.340   2.913  -4.516
   46   1HD2  LEU   5          1HD2      LEU   5  -2.365  -0.382  -4.564
   47   2HD2  LEU   5          2HD2      LEU   5  -3.828   0.207  -3.776
   48   3HD2  LEU   5          3HD2      LEU   5  -3.132   1.105  -5.126
   49    H    ALA   6           H        ALA   6  -3.209   1.748  -0.577
   50    HA   ALA   6           HA       ALA   6  -2.819   4.668  -0.929
   51   1HB   ALA   6          1HB       ALA   6  -5.218   2.889  -0.350
   52   2HB   ALA   6          2HB       ALA   6  -5.317   4.626  -0.635
   53   3HB   ALA   6          3HB       ALA   6  -4.767   3.552  -1.920
   54    H    HIS   7           H        HIS   7  -5.199   4.611   1.230
   55    HA   HIS   7           HA       HIS   7  -5.242   5.361   3.486
   56   1HB   HIS   7          1HB       HIS   7  -3.435   2.968   3.871
   57   2HB   HIS   7          2HB       HIS   7  -4.798   3.482   4.863
   58    HD1  HIS   7           HD1      HIS   7  -6.930   2.223   4.420
   59    HD2  HIS   7           HD2      HIS   7  -4.368   2.136   1.138
   60    HE1  HIS   7           HE1      HIS   7  -8.032   0.742   2.676
   61    HE2  HIS   7           HE2      HIS   7  -6.484   0.694   0.676
   62    H    LYS   8           H        LYS   8  -2.456   4.105   4.811
   63    HA   LYS   8           HA       LYS   8  -0.462   5.059   5.564
   64   1HB   LYS   8          1HB       LYS   8  -0.834   6.323   2.833
   65   2HB   LYS   8          2HB       LYS   8   0.638   6.495   3.786
   66   1HG   LYS   8          1HG       LYS   8  -0.192   3.718   3.663
   67   2HG   LYS   8          2HG       LYS   8   0.016   4.388   2.044
   68   1HD   LYS   8          1HD       LYS   8   2.162   5.328   3.692
   69   2HD   LYS   8          2HD       LYS   8   2.046   3.578   3.873
   70   1HE   LYS   8          1HE       LYS   8   3.513   4.136   1.968
   71   2HE   LYS   8          2HE       LYS   8   2.031   3.363   1.373
   72   1HZ   LYS   8          1HZ       LYS   8   1.948   6.249   1.774
   73   2HZ   LYS   8          2HZ       LYS   8   2.868   5.698   0.455
   74   3HZ   LYS   8          3HZ       LYS   8   1.222   5.302   0.565
   75    H    ALA   9           H        ALA   9   0.518   7.630   5.297
   76    HA   ALA   9           HA       ALA   9  -0.597   9.153   7.297
   77   1HB   ALA   9          1HB       ALA   9   1.188   9.499   5.082
   78   2HB   ALA   9          2HB       ALA   9   0.176  10.938   5.203
   79   3HB   ALA   9          3HB       ALA   9   1.133  10.416   6.588
   80    H    LEU  10           H        LEU  10  -1.616   9.178   3.874
   81    HA   LEU  10           HA       LEU  10  -3.506  10.194   2.858
   82   1HB   LEU  10          1HB       LEU  10  -4.419   8.242   4.035
   83   2HB   LEU  10          2HB       LEU  10  -4.564   9.184   5.520
   84    HG   LEU  10           HG       LEU  10  -5.876  10.712   3.566
   85   1HD1  LEU  10          1HD1      LEU  10  -6.221   7.762   3.162
   86   2HD1  LEU  10          2HD1      LEU  10  -7.625   8.812   2.974
   87   3HD1  LEU  10          3HD1      LEU  10  -6.199   9.059   1.967
   88   1HD2  LEU  10          1HD2      LEU  10  -6.884   8.832   5.721
   89   2HD2  LEU  10          2HD2      LEU  10  -6.592  10.565   5.871
   90   3HD2  LEU  10          3HD2      LEU  10  -7.918   9.977   4.868
   91    H    ALA  11           H        ALA  11  -2.699  12.424   3.018
   92    HA   ALA  11           HA       ALA  11  -3.124  14.088   5.330
   93   1HB   ALA  11          1HB       ALA  11  -2.786  14.675   2.371
   94   2HB   ALA  11          2HB       ALA  11  -2.680  15.893   3.642
   95   3HB   ALA  11          3HB       ALA  11  -1.500  14.583   3.574
   96   1HN   NH2  12          1HN       NH2  13  -4.603  16.241   4.825
   97   2HN   NH2  12          2HN       NH2  13  -6.200  15.882   4.376
  Start of MODEL   16
    1   1H    ACE   0          1H        ACE  14  -0.409  -9.120   2.643
    2   2H    ACE   0          2H        ACE  14  -2.141  -9.441   2.732
    3   3H    ACE   0          3H        ACE  14  -1.232  -9.101   4.203
    4    H    ILE   1           H        ILE   1   0.316  -6.947   2.776
    5    HA   ILE   1           HA       ILE   1  -1.053  -4.678   3.578
    6    HB   ILE   1           HB       ILE   1   1.049  -5.359   1.617
    7   1HG1  ILE   1          1HG1      ILE   1   2.133  -3.426   2.883
    8   2HG1  ILE   1          2HG1      ILE   1   0.675  -3.395   3.880
    9   1HG2  ILE   1          1HG2      ILE   1  -0.744  -3.046   1.187
   10   2HG2  ILE   1          2HG2      ILE   1   0.968  -2.638   1.247
   11   3HG2  ILE   1          3HG2      ILE   1   0.383  -3.814   0.072
   12   1HD1  ILE   1          1HD1      ILE   1   1.990  -6.040   3.470
   13   2HD1  ILE   1          2HD1      ILE   1   2.800  -4.891   4.534
   14   3HD1  ILE   1          3HD1      ILE   1   1.152  -5.408   4.887
   15    H    ASP   2           H        ASP   2  -0.794  -5.256   0.108
   16    HA   ASP   2           HA       ASP   2  -2.364  -4.996  -1.635
   17   1HB   ASP   2          1HB       ASP   2  -3.658  -6.267   0.653
   18   2HB   ASP   2          2HB       ASP   2  -4.809  -5.352  -0.322
   19    H    TYR   3           H        TYR   3  -4.251  -3.803   1.137
   20    HA   TYR   3           HA       TYR   3  -5.035  -1.435  -0.336
   21   1HB   TYR   3          1HB       TYR   3  -6.345  -0.983   1.655
   22   2HB   TYR   3          2HB       TYR   3  -6.432  -2.701   1.294
   23    HD1  TYR   3           HD1      TYR   3  -5.255  -4.347   2.681
   24    HD2  TYR   3           HD2      TYR   3  -5.124  -0.150   3.577
   25    HE1  TYR   3           HE1      TYR   3  -4.391  -4.856   4.950
   26    HE2  TYR   3           HE2      TYR   3  -4.263  -0.659   5.843
   27    HH   TYR   3           HH       TYR   3  -4.166  -3.916   7.078
   28    H    TRP   4           H        TRP   4  -3.043  -1.821   2.647
   29    HA   TRP   4           HA       TRP   4  -2.187   0.474   3.568
   30   1HB   TRP   4          1HB       TRP   4  -0.432  -1.582   2.231
   31   2HB   TRP   4          2HB       TRP   4   0.242  -0.264   3.172
   32    HD1  TRP   4           HD1      TRP   4  -2.330  -3.122   3.635
   33    HE1  TRP   4           HE1      TRP   4  -2.175  -3.936   6.069
   34    HE3  TRP   4           HE3      TRP   4   1.129   0.148   5.428
   35    HZ2  TRP   4           HZ2      TRP   4  -0.772  -3.288   8.460
   36    HZ3  TRP   4           HZ3      TRP   4   1.867   0.036   7.794
   37    HH2  TRP   4           HH2      TRP   4   0.919  -1.681   9.314
   38    H    LEU   5           H        LEU   5  -1.006  -0.490   0.357
   39    HA   LEU   5           HA       LEU   5   0.465   1.604  -0.542
   40   1HB   LEU   5          1HB       LEU   5   0.011  -0.203  -1.971
   41   2HB   LEU   5          2HB       LEU   5  -1.731  -0.050  -1.762
   42    HG   LEU   5           HG       LEU   5  -1.606   2.147  -2.986
   43   1HD1  LEU   5          1HD1      LEU   5   1.254   1.390  -2.916
   44   2HD1  LEU   5          2HD1      LEU   5   0.675   1.956  -4.482
   45   3HD1  LEU   5          3HD1      LEU   5   0.517   2.986  -3.059
   46   1HD2  LEU   5          1HD2      LEU   5  -2.027  -0.258  -3.961
   47   2HD2  LEU   5          2HD2      LEU   5  -1.761   1.085  -5.072
   48   3HD2  LEU   5          3HD2      LEU   5  -0.445  -0.032  -4.707
   49    H    ALA   6           H        ALA   6  -3.136   1.643  -0.578
   50    HA   ALA   6           HA       ALA   6  -3.125   4.513  -1.304
   51   1HB   ALA   6          1HB       ALA   6  -5.019   2.227  -1.189
   52   2HB   ALA   6          2HB       ALA   6  -5.720   3.830  -0.963
   53   3HB   ALA   6          3HB       ALA   6  -4.821   3.460  -2.434
   54    H    HIS   7           H        HIS   7  -2.531   3.119   1.554
   55    HA   HIS   7           HA       HIS   7  -4.220   5.078   3.080
   56   1HB   HIS   7          1HB       HIS   7  -3.186   2.433   4.126
   57   2HB   HIS   7          2HB       HIS   7  -4.498   3.416   4.768
   58    HD1  HIS   7           HD1      HIS   7  -6.557   2.011   4.438
   59    HD2  HIS   7           HD2      HIS   7  -4.149   2.020   1.044
   60    HE1  HIS   7           HE1      HIS   7  -7.808   0.713   2.648
   61    HE2  HIS   7           HE2      HIS   7  -6.360   0.744   0.577
   62    H    LYS   8           H        LYS   8  -2.717   4.137   5.520
   63    HA   LYS   8           HA       LYS   8  -0.933   5.071   6.767
   64   1HB   LYS   8          1HB       LYS   8   0.537   4.102   4.299
   65   2HB   LYS   8          2HB       LYS   8   1.150   4.158   5.952
   66   1HG   LYS   8          1HG       LYS   8  -1.307   2.548   5.264
   67   2HG   LYS   8          2HG       LYS   8   0.309   1.875   5.055
   68   1HD   LYS   8          1HD       LYS   8  -0.280   1.217   7.242
   69   2HD   LYS   8          2HD       LYS   8   0.721   2.647   7.496
   70   1HE   LYS   8          1HE       LYS   8  -1.000   3.622   8.597
   71   2HE   LYS   8          2HE       LYS   8  -1.975   3.534   7.117
   72   1HZ   LYS   8          1HZ       LYS   8  -2.330   1.128   7.681
   73   2HZ   LYS   8          2HZ       LYS   8  -1.669   1.456   9.211
   74   3HZ   LYS   8          3HZ       LYS   8  -3.099   2.229   8.717
   75    H    ALA   9           H        ALA   9   1.533   5.939   5.220
   76    HA   ALA   9           HA       ALA   9   1.197   8.736   5.267
   77   1HB   ALA   9          1HB       ALA   9   3.042   6.920   3.687
   78   2HB   ALA   9          2HB       ALA   9   3.264   8.666   3.796
   79   3HB   ALA   9          3HB       ALA   9   3.367   7.670   5.249
   80    H    LEU  10           H        LEU  10   0.314  10.185   3.820
   81    HA   LEU  10           HA       LEU  10  -0.014   9.500   0.977
   82   1HB   LEU  10          1HB       LEU  10  -1.897   8.329   1.920
   83   2HB   LEU  10          2HB       LEU  10  -2.314   9.706   2.939
   84    HG   LEU  10           HG       LEU  10  -2.239  10.713   0.308
   85   1HD1  LEU  10          1HD1      LEU  10  -2.843   7.901   0.304
   86   2HD1  LEU  10          2HD1      LEU  10  -4.296   8.803  -0.124
   87   3HD1  LEU  10          3HD1      LEU  10  -2.816   9.021  -1.058
   88   1HD2  LEU  10          1HD2      LEU  10  -4.057  10.431   2.540
   89   2HD2  LEU  10          2HD2      LEU  10  -4.017  11.682   1.299
   90   3HD2  LEU  10          3HD2      LEU  10  -4.924  10.196   1.022
   91    H    ALA  11           H        ALA  11  -1.450  11.687   3.440
   92    HA   ALA  11           HA       ALA  11  -0.537  13.998   1.756
   93   1HB   ALA  11          1HB       ALA  11  -3.112  13.125   2.066
   94   2HB   ALA  11          2HB       ALA  11  -2.992  14.292   3.384
   95   3HB   ALA  11          3HB       ALA  11  -2.678  14.800   1.725
   96   1HN   NH2  12          1HN       NH2  13  -1.197  16.078   3.482
   97   2HN   NH2  12          2HN       NH2  13  -0.376  15.917   4.959
  Start of MODEL   17
    1   1H    ACE   0          1H        ACE  14  -0.199  -9.166   3.080
    2   2H    ACE   0          2H        ACE  14  -1.602  -9.512   2.070
    3   3H    ACE   0          3H        ACE  14  -1.783  -9.394   3.821
    4    H    ILE   1           H        ILE   1   0.385  -7.096   2.524
    5    HA   ILE   1           HA       ILE   1  -0.901  -4.823   3.439
    6    HB   ILE   1           HB       ILE   1   1.072  -5.497   1.343
    7   1HG1  ILE   1          1HG1      ILE   1   0.854  -3.572   3.667
    8   2HG1  ILE   1          2HG1      ILE   1   1.822  -5.045   3.570
    9   1HG2  ILE   1          1HG2      ILE   1  -0.725  -3.161   1.058
   10   2HG2  ILE   1          2HG2      ILE   1   0.984  -2.758   1.015
   11   3HG2  ILE   1          3HG2      ILE   1   0.327  -3.918  -0.134
   12   1HD1  ILE   1          1HD1      ILE   1   2.692  -3.555   1.394
   13   2HD1  ILE   1          2HD1      ILE   1   2.452  -2.344   2.654
   14   3HD1  ILE   1          3HD1      ILE   1   3.528  -3.711   2.939
   15    H    ASP   2           H        ASP   2  -0.861  -5.337  -0.053
   16    HA   ASP   2           HA       ASP   2  -2.525  -5.015  -1.694
   17   1HB   ASP   2          1HB       ASP   2  -3.500  -6.874  -0.310
   18   2HB   ASP   2          2HB       ASP   2  -4.341  -5.657   0.650
   19    H    TYR   3           H        TYR   3  -4.235  -3.872   1.212
   20    HA   TYR   3           HA       TYR   3  -5.110  -1.479  -0.162
   21   1HB   TYR   3          1HB       TYR   3  -6.263  -1.046   1.922
   22   2HB   TYR   3          2HB       TYR   3  -6.379  -2.767   1.559
   23    HD1  TYR   3           HD1      TYR   3  -5.102  -4.421   2.841
   24    HD2  TYR   3           HD2      TYR   3  -4.880  -0.227   3.745
   25    HE1  TYR   3           HE1      TYR   3  -4.071  -4.946   5.035
   26    HE2  TYR   3           HE2      TYR   3  -3.854  -0.753   5.939
   27    HH   TYR   3           HH       TYR   3  -3.774  -2.636   7.516
   28    H    TRP   4           H        TRP   4  -2.742  -2.036   2.475
   29    HA   TRP   4           HA       TRP   4  -1.945   0.370   3.392
   30   1HB   TRP   4          1HB       TRP   4  -0.211  -1.716   2.070
   31   2HB   TRP   4          2HB       TRP   4   0.457  -0.382   2.986
   32    HD1  TRP   4           HD1      TRP   4  -2.061  -3.282   3.536
   33    HE1  TRP   4           HE1      TRP   4  -1.797  -4.090   5.960
   34    HE3  TRP   4           HE3      TRP   4   1.375   0.070   5.203
   35    HZ2  TRP   4           HZ2      TRP   4  -0.336  -3.405   8.301
   36    HZ3  TRP   4           HZ3      TRP   4   2.197  -0.016   7.545
   37    HH2  TRP   4           HH2      TRP   4   1.342  -1.753   9.099
   38    H    LEU   5           H        LEU   5  -1.361  -0.725   0.073
   39    HA   LEU   5           HA       LEU   5   0.237   1.112  -1.133
   40   1HB   LEU   5          1HB       LEU   5  -0.889  -0.576  -2.384
   41   2HB   LEU   5          2HB       LEU   5  -2.476   0.014  -1.898
   42    HG   LEU   5           HG       LEU   5  -2.244   1.983  -3.263
   43   1HD1  LEU   5          1HD1      LEU   5   0.621   1.084  -3.396
   44   2HD1  LEU   5          2HD1      LEU   5  -0.046   2.052  -4.711
   45   3HD1  LEU   5          3HD1      LEU   5  -0.024   2.692  -3.067
   46   1HD2  LEU   5          1HD2      LEU   5  -1.559  -0.670  -4.478
   47   2HD2  LEU   5          2HD2      LEU   5  -3.012   0.309  -4.680
   48   3HD2  LEU   5          3HD2      LEU   5  -1.523   0.757  -5.514
   49    H    ALA   6           H        ALA   6  -3.225   1.726  -0.443
   50    HA   ALA   6           HA       ALA   6  -2.848   4.626  -0.944
   51   1HB   ALA   6          1HB       ALA   6  -4.828   3.045  -1.628
   52   2HB   ALA   6          2HB       ALA   6  -5.348   3.252   0.044
   53   3HB   ALA   6          3HB       ALA   6  -5.209   4.654  -1.016
   54    H    HIS   7           H        HIS   7  -5.167   4.632   1.298
   55    HA   HIS   7           HA       HIS   7  -5.129   5.555   3.493
   56   1HB   HIS   7          1HB       HIS   7  -3.414   3.161   4.105
   57   2HB   HIS   7          2HB       HIS   7  -4.862   3.728   4.933
   58    HD1  HIS   7           HD1      HIS   7  -6.940   2.416   4.401
   59    HD2  HIS   7           HD2      HIS   7  -4.088   2.103   1.382
   60    HE1  HIS   7           HE1      HIS   7  -7.863   0.770   2.700
   61    HE2  HIS   7           HE2      HIS   7  -6.139   0.585   0.856
   62    H    LYS   8           H        LYS   8  -2.570   4.393   5.075
   63    HA   LYS   8           HA       LYS   8  -0.504   5.275   5.762
   64   1HB   LYS   8          1HB       LYS   8  -0.748   5.645   2.827
   65   2HB   LYS   8          2HB       LYS   8   0.502   6.603   3.617
   66   1HG   LYS   8          1HG       LYS   8   0.308   3.737   4.400
   67   2HG   LYS   8          2HG       LYS   8   0.944   4.086   2.791
   68   1HD   LYS   8          1HD       LYS   8   2.562   5.688   3.832
   69   2HD   LYS   8          2HD       LYS   8   1.986   5.178   5.420
   70   1HE   LYS   8          1HE       LYS   8   2.772   2.929   5.080
   71   2HE   LYS   8          2HE       LYS   8   3.100   3.241   3.364
   72   1HZ   LYS   8          1HZ       LYS   8   4.306   4.986   5.398
   73   2HZ   LYS   8          2HZ       LYS   8   5.008   3.466   5.105
   74   3HZ   LYS   8          3HZ       LYS   8   4.870   4.598   3.846
   75    H    ALA   9           H        ALA   9   0.601   7.424   6.150
   76    HA   ALA   9           HA       ALA   9  -1.254   9.435   7.007
   77   1HB   ALA   9          1HB       ALA   9   1.509   8.791   7.186
   78   2HB   ALA   9          2HB       ALA   9   1.410  10.452   6.600
   79   3HB   ALA   9          3HB       ALA   9   0.629  10.003   8.117
   80    H    LEU  10           H        LEU  10  -2.329   9.454   4.696
   81    HA   LEU  10           HA       LEU  10  -0.894  11.316   2.853
   82   1HB   LEU  10          1HB       LEU  10  -2.000   8.987   2.296
   83   2HB   LEU  10          2HB       LEU  10  -3.495   9.923   2.282
   84    HG   LEU  10           HG       LEU  10  -1.577  11.427   0.828
   85   1HD1  LEU  10          1HD1      LEU  10  -1.313   8.497   0.507
   86   2HD1  LEU  10          2HD1      LEU  10  -1.488   9.401  -0.998
   87   3HD1  LEU  10          3HD1      LEU  10  -0.170   9.781   0.111
   88   1HD2  LEU  10          1HD2      LEU  10  -4.063  11.303   0.517
   89   2HD2  LEU  10          2HD2      LEU  10  -3.169  11.113  -0.992
   90   3HD2  LEU  10          3HD2      LEU  10  -3.856   9.701  -0.190
   91    H    ALA  11           H        ALA  11  -2.845  11.645   5.433
   92    HA   ALA  11           HA       ALA  11  -3.985  14.184   4.438
   93   1HB   ALA  11          1HB       ALA  11  -5.503  11.678   5.025
   94   2HB   ALA  11          2HB       ALA  11  -6.236  13.206   5.512
   95   3HB   ALA  11          3HB       ALA  11  -5.826  12.924   3.820
   96   1HN   NH2  12          1HN       NH2  13  -3.851  15.673   6.150
   97   2HN   NH2  12          2HN       NH2  13  -3.732  15.262   7.792
  Start of MODEL   18
    1   1H    ACE   0          1H        ACE  14  -1.993  -9.433   2.455
    2   2H    ACE   0          2H        ACE  14  -1.806  -9.184   4.190
    3   3H    ACE   0          3H        ACE  14  -0.401  -9.091   3.129
    4    H    ILE   1           H        ILE   1   0.234  -7.026   2.739
    5    HA   ILE   1           HA       ILE   1  -1.033  -4.699   3.547
    6    HB   ILE   1           HB       ILE   1   0.972  -5.468   1.505
    7   1HG1  ILE   1          1HG1      ILE   1   2.204  -3.623   2.763
    8   2HG1  ILE   1          2HG1      ILE   1   0.790  -3.529   3.816
    9   1HG2  ILE   1          1HG2      ILE   1  -0.742  -3.087   1.184
   10   2HG2  ILE   1          2HG2      ILE   1   0.981  -2.725   1.214
   11   3HG2  ILE   1          3HG2      ILE   1   0.338  -3.855   0.023
   12   1HD1  ILE   1          1HD1      ILE   1   1.979  -6.224   3.309
   13   2HD1  ILE   1          2HD1      ILE   1   2.834  -5.134   4.399
   14   3HD1  ILE   1          3HD1      ILE   1   1.171  -5.607   4.750
   15    H    ASP   2           H        ASP   2  -0.876  -5.267   0.074
   16    HA   ASP   2           HA       ASP   2  -2.488  -4.975  -1.624
   17   1HB   ASP   2          1HB       ASP   2  -3.535  -6.605   0.294
   18   2HB   ASP   2          2HB       ASP   2  -4.716  -5.295   0.309
   19    H    TYR   3           H        TYR   3  -4.234  -3.735   1.224
   20    HA   TYR   3           HA       TYR   3  -5.034  -1.353  -0.217
   21   1HB   TYR   3          1HB       TYR   3  -6.258  -0.879   1.810
   22   2HB   TYR   3          2HB       TYR   3  -6.366  -2.605   1.494
   23    HD1  TYR   3           HD1      TYR   3  -5.079  -4.219   2.846
   24    HD2  TYR   3           HD2      TYR   3  -5.011  -0.008   3.680
   25    HE1  TYR   3           HE1      TYR   3  -4.110  -4.675   5.083
   26    HE2  TYR   3           HE2      TYR   3  -4.045  -0.463   5.916
   27    HH   TYR   3           HH       TYR   3  -4.100  -3.408   7.368
   28    H    TRP   4           H        TRP   4  -2.917  -1.775   2.669
   29    HA   TRP   4           HA       TRP   4  -1.974   0.497   3.552
   30   1HB   TRP   4          1HB       TRP   4  -0.316  -1.582   2.130
   31   2HB   TRP   4          2HB       TRP   4   0.420  -0.281   3.044
   32    HD1  TRP   4           HD1      TRP   4  -2.211  -3.069   3.638
   33    HE1  TRP   4           HE1      TRP   4  -1.947  -3.903   6.052
   34    HE3  TRP   4           HE3      TRP   4   1.477   0.046   5.233
   35    HZ2  TRP   4           HZ2      TRP   4  -0.374  -3.331   8.362
   36    HZ3  TRP   4           HZ3      TRP   4   2.353  -0.113   7.549
   37    HH2  TRP   4           HH2      TRP   4   1.430  -1.801   9.116
   38    H    LEU   5           H        LEU   5  -0.922  -0.470   0.292
   39    HA   LEU   5           HA       LEU   5   0.502   1.636  -0.660
   40   1HB   LEU   5          1HB       LEU   5   0.056  -0.117  -2.128
   41   2HB   LEU   5          2HB       LEU   5  -1.667  -0.108  -1.772
   42    HG   LEU   5           HG       LEU   5  -1.798   2.125  -2.966
   43   1HD1  LEU   5          1HD1      LEU   5   1.063   1.349  -3.546
   44   2HD1  LEU   5          2HD1      LEU   5   0.158   2.398  -4.638
   45   3HD1  LEU   5          3HD1      LEU   5   0.444   2.897  -2.970
   46   1HD2  LEU   5          1HD2      LEU   5  -1.002  -0.452  -4.318
   47   2HD2  LEU   5          2HD2      LEU   5  -2.608   0.266  -4.176
   48   3HD2  LEU   5          3HD2      LEU   5  -1.418   0.974  -5.269
   49    H    ALA   6           H        ALA   6  -3.098   1.633  -0.686
   50    HA   ALA   6           HA       ALA   6  -3.117   4.523  -1.325
   51   1HB   ALA   6          1HB       ALA   6  -5.286   2.448  -0.878
   52   2HB   ALA   6          2HB       ALA   6  -5.568   4.086  -1.467
   53   3HB   ALA   6          3HB       ALA   6  -4.635   2.949  -2.439
   54    H    HIS   7           H        HIS   7  -2.597   2.962   1.495
   55    HA   HIS   7           HA       HIS   7  -4.287   4.881   3.068
   56   1HB   HIS   7          1HB       HIS   7  -3.262   2.160   3.932
   57   2HB   HIS   7          2HB       HIS   7  -4.505   3.133   4.715
   58    HD1  HIS   7           HD1      HIS   7  -6.668   1.915   4.343
   59    HD2  HIS   7           HD2      HIS   7  -4.340   1.983   0.896
   60    HE1  HIS   7           HE1      HIS   7  -8.039   0.818   2.509
   61    HE2  HIS   7           HE2      HIS   7  -6.638   0.883   0.409
   62    H    LYS   8           H        LYS   8  -2.277   3.200   5.128
   63    HA   LYS   8           HA       LYS   8  -0.258   3.722   6.216
   64   1HB   LYS   8          1HB       LYS   8   0.359   5.416   3.790
   65   2HB   LYS   8          2HB       LYS   8   1.484   4.527   4.814
   66   1HG   LYS   8          1HG       LYS   8  -0.340   2.606   3.849
   67   2HG   LYS   8          2HG       LYS   8   0.068   3.616   2.461
   68   1HD   LYS   8          1HD       LYS   8   2.441   3.070   4.017
   69   2HD   LYS   8          2HD       LYS   8   1.639   1.560   3.587
   70   1HE   LYS   8          1HE       LYS   8   1.987   1.862   1.323
   71   2HE   LYS   8          2HE       LYS   8   1.897   3.631   1.443
   72   1HZ   LYS   8          1HZ       LYS   8   3.994   3.242   2.953
   73   2HZ   LYS   8          2HZ       LYS   8   4.152   1.843   2.006
   74   3HZ   LYS   8          3HZ       LYS   8   4.144   3.372   1.265
   75    H    ALA   9           H        ALA   9   1.045   6.381   5.644
   76    HA   ALA   9           HA       ALA   9  -0.090   7.937   7.723
   77   1HB   ALA   9          1HB       ALA   9   1.935   8.139   5.634
   78   2HB   ALA   9          2HB       ALA   9   1.167   9.696   5.944
   79   3HB   ALA   9          3HB       ALA   9   1.946   8.819   7.261
   80    H    LEU  10           H        LEU  10  -0.918   7.725   4.312
   81    HA   LEU  10           HA       LEU  10  -2.531  10.163   4.278
   82   1HB   LEU  10          1HB       LEU  10  -2.274   7.764   2.437
   83   2HB   LEU  10          2HB       LEU  10  -3.165   9.233   2.035
   84    HG   LEU  10           HG       LEU  10  -0.575   9.990   2.990
   85   1HD1  LEU  10          1HD1      LEU  10  -0.613   7.498   1.493
   86   2HD1  LEU  10          2HD1      LEU  10   0.270   8.750   0.619
   87   3HD1  LEU  10          3HD1      LEU  10   0.748   8.316   2.260
   88   1HD2  LEU  10          1HD2      LEU  10  -2.373  10.406   0.729
   89   2HD2  LEU  10          2HD2      LEU  10  -1.216  11.522   1.455
   90   3HD2  LEU  10          3HD2      LEU  10  -0.683  10.379   0.223
   91    H    ALA  11           H        ALA  11  -3.045   6.793   5.065
   92    HA   ALA  11           HA       ALA  11  -4.960   5.696   5.918
   93   1HB   ALA  11          1HB       ALA  11  -4.959   8.366   6.777
   94   2HB   ALA  11          2HB       ALA  11  -6.598   8.091   6.185
   95   3HB   ALA  11          3HB       ALA  11  -5.931   7.055   7.447
   96   1HN   NH2  12          1HN       NH2  13  -5.953   4.569   4.187
   97   2HN   NH2  12          2HN       NH2  13  -7.024   5.272   3.073
  Start of MODEL   19
    1   1H    ACE   0          1H        ACE  14  -0.421  -9.187   3.295
    2   2H    ACE   0          2H        ACE  14  -2.040  -9.555   2.698
    3   3H    ACE   0          3H        ACE  14  -1.793  -9.180   4.403
    4    H    ILE   1           H        ILE   1   0.244  -7.139   2.880
    5    HA   ILE   1           HA       ILE   1  -0.957  -4.732   3.482
    6    HB   ILE   1           HB       ILE   1   0.793  -5.624   1.205
    7   1HG1  ILE   1          1HG1      ILE   1   1.575  -5.559   3.626
    8   2HG1  ILE   1          2HG1      ILE   1   2.550  -4.619   2.492
    9   1HG2  ILE   1          1HG2      ILE   1  -0.720  -3.183   1.314
   10   2HG2  ILE   1          2HG2      ILE   1   0.988  -2.801   1.521
   11   3HG2  ILE   1          3HG2      ILE   1   0.450  -3.694   0.098
   12   1HD1  ILE   1          1HD1      ILE   1   1.080  -2.616   3.138
   13   2HD1  ILE   1          2HD1      ILE   1   0.502  -3.612   4.473
   14   3HD1  ILE   1          3HD1      ILE   1   2.210  -3.189   4.364
   15    H    ASP   2           H        ASP   2  -0.787  -5.271   0.042
   16    HA   ASP   2           HA       ASP   2  -2.392  -5.065  -1.669
   17   1HB   ASP   2          1HB       ASP   2  -3.390  -6.802   0.095
   18   2HB   ASP   2          2HB       ASP   2  -4.560  -5.508   0.346
   19    H    TYR   3           H        TYR   3  -4.211  -3.875   1.162
   20    HA   TYR   3           HA       TYR   3  -5.033  -1.528  -0.321
   21   1HB   TYR   3          1HB       TYR   3  -6.261  -0.995   1.738
   22   2HB   TYR   3          2HB       TYR   3  -6.466  -2.689   1.311
   23    HD1  TYR   3           HD1      TYR   3  -5.295  -4.460   2.578
   24    HD2  TYR   3           HD2      TYR   3  -5.043  -0.324   3.709
   25    HE1  TYR   3           HE1      TYR   3  -4.423  -5.120   4.802
   26    HE2  TYR   3           HE2      TYR   3  -4.170  -0.985   5.931
   27    HH   TYR   3           HH       TYR   3  -4.126  -4.322   6.965
   28    H    TRP   4           H        TRP   4  -3.042  -1.829   2.657
   29    HA   TRP   4           HA       TRP   4  -2.154   0.455   3.522
   30   1HB   TRP   4          1HB       TRP   4  -0.403  -1.591   2.161
   31   2HB   TRP   4          2HB       TRP   4   0.258  -0.285   3.126
   32    HD1  TRP   4           HD1      TRP   4  -2.287  -3.182   3.538
   33    HE1  TRP   4           HE1      TRP   4  -2.130  -4.028   5.960
   34    HE3  TRP   4           HE3      TRP   4   1.120   0.111   5.398
   35    HZ2  TRP   4           HZ2      TRP   4  -0.748  -3.399   8.367
   36    HZ3  TRP   4           HZ3      TRP   4   1.848  -0.029   7.767
   37    HH2  TRP   4           HH2      TRP   4   0.917  -1.782   9.254
   38    H    LEU   5           H        LEU   5  -0.951  -0.517   0.315
   39    HA   LEU   5           HA       LEU   5   0.468   1.602  -0.600
   40   1HB   LEU   5          1HB       LEU   5   0.095  -0.165  -2.071
   41   2HB   LEU   5          2HB       LEU   5  -1.642  -0.170  -1.783
   42    HG   LEU   5           HG       LEU   5  -1.749   2.052  -2.997
   43   1HD1  LEU   5          1HD1      LEU   5   0.689   2.568  -2.712
   44   2HD1  LEU   5          2HD1      LEU   5   1.056   1.267  -3.845
   45   3HD1  LEU   5          3HD1      LEU   5   0.151   2.679  -4.388
   46   1HD2  LEU   5          1HD2      LEU   5  -2.336  -0.116  -4.053
   47   2HD2  LEU   5          2HD2      LEU   5  -1.610   0.993  -5.216
   48   3HD2  LEU   5          3HD2      LEU   5  -0.653  -0.325  -4.538
   49    H    ALA   6           H        ALA   6  -3.125   1.584  -0.507
   50    HA   ALA   6           HA       ALA   6  -3.201   4.410  -1.376
   51   1HB   ALA   6          1HB       ALA   6  -4.744   2.297  -1.905
   52   2HB   ALA   6          2HB       ALA   6  -5.596   2.873  -0.472
   53   3HB   ALA   6          3HB       ALA   6  -5.407   3.931  -1.870
   54    H    HIS   7           H        HIS   7  -2.215   3.475   1.450
   55    HA   HIS   7           HA       HIS   7  -3.978   5.379   2.959
   56   1HB   HIS   7          1HB       HIS   7  -2.752   2.926   4.218
   57   2HB   HIS   7          2HB       HIS   7  -4.141   3.862   4.763
   58    HD1  HIS   7           HD1      HIS   7  -6.223   2.498   4.452
   59    HD2  HIS   7           HD2      HIS   7  -3.523   1.928   1.340
   60    HE1  HIS   7           HE1      HIS   7  -7.327   0.893   2.819
   61    HE2  HIS   7           HE2      HIS   7  -5.694   0.558   0.915
   62    H    LYS   8           H        LYS   8  -0.772   3.995   2.468
   63    HA   LYS   8           HA       LYS   8   0.657   5.126   4.619
   64   1HB   LYS   8          1HB       LYS   8   1.377   4.648   1.711
   65   2HB   LYS   8          2HB       LYS   8   2.564   5.013   2.965
   66   1HG   LYS   8          1HG       LYS   8   1.662   3.030   4.258
   67   2HG   LYS   8          2HG       LYS   8   0.721   2.615   2.825
   68   1HD   LYS   8          1HD       LYS   8   2.868   1.381   2.886
   69   2HD   LYS   8          2HD       LYS   8   2.783   2.462   1.494
   70   1HE   LYS   8          1HE       LYS   8   4.239   4.057   2.509
   71   2HE   LYS   8          2HE       LYS   8   4.074   3.300   4.105
   72   1HZ   LYS   8          1HZ       LYS   8   4.976   1.643   1.863
   73   2HZ   LYS   8          2HZ       LYS   8   6.094   2.720   2.553
   74   3HZ   LYS   8          3HZ       LYS   8   5.363   1.530   3.514
   75    H    ALA   9           H        ALA   9   2.556   6.857   3.530
   76    HA   ALA   9           HA       ALA   9   1.231   9.411   3.693
   77   1HB   ALA   9          1HB       ALA   9   3.866   8.284   3.664
   78   2HB   ALA   9          2HB       ALA   9   3.820   9.608   2.500
   79   3HB   ALA   9          3HB       ALA   9   3.380   9.897   4.184
   80    H    LEU  10           H        LEU  10  -0.249   8.396   1.733
   81    HA   LEU  10           HA       LEU  10   0.934   9.254  -0.876
   82   1HB   LEU  10          1HB       LEU  10  -0.610   7.056   0.023
   83   2HB   LEU  10          2HB       LEU  10  -1.672   8.011  -1.013
   84    HG   LEU  10           HG       LEU  10  -0.381   6.324  -2.305
   85   1HD1  LEU  10          1HD1      LEU  10  -0.856   8.949  -2.940
   86   2HD1  LEU  10          2HD1      LEU  10   0.882   8.829  -3.219
   87   3HD1  LEU  10          3HD1      LEU  10  -0.225   7.751  -4.070
   88   1HD2  LEU  10          1HD2      LEU  10   1.672   6.946  -0.603
   89   2HD2  LEU  10          2HD2      LEU  10   1.885   6.110  -2.141
   90   3HD2  LEU  10          3HD2      LEU  10   2.137   7.853  -2.043
   91    H    ALA  11           H        ALA  11  -0.771  10.632   1.559
   92    HA   ALA  11           HA       ALA  11  -1.677  12.886   0.097
   93   1HB   ALA  11          1HB       ALA  11  -3.235  10.541  -0.279
   94   2HB   ALA  11          2HB       ALA  11  -4.196  11.629   0.721
   95   3HB   ALA  11          3HB       ALA  11  -3.600  12.170  -0.849
   96   1HN   NH2  12          1HN       NH2  13  -0.993  13.974   2.070
   97   2HN   NH2  12          2HN       NH2  13  -1.872  13.865   3.517
  Start of MODEL   20
    1   1H    ACE   0          1H        ACE  14  -2.293  -9.483   3.056
    2   2H    ACE   0          2H        ACE  14  -0.946  -9.104   4.130
    3   3H    ACE   0          3H        ACE  14  -0.674  -9.257   2.394
    4    H    ILE   1           H        ILE   1   0.282  -7.011   2.803
    5    HA   ILE   1           HA       ILE   1  -1.089  -4.737   3.579
    6    HB   ILE   1           HB       ILE   1   1.028  -5.419   1.624
    7   1HG1  ILE   1          1HG1      ILE   1   2.131  -3.532   2.935
    8   2HG1  ILE   1          2HG1      ILE   1   0.666  -3.485   3.919
    9   1HG2  ILE   1          1HG2      ILE   1  -0.752  -3.094   1.231
   10   2HG2  ILE   1          2HG2      ILE   1   0.959  -2.684   1.320
   11   3HG2  ILE   1          3HG2      ILE   1   0.390  -3.834   0.112
   12   1HD1  ILE   1          1HD1      ILE   1   1.836  -6.175   3.509
   13   2HD1  ILE   1          2HD1      ILE   1   2.798  -5.070   4.491
   14   3HD1  ILE   1          3HD1      ILE   1   1.144  -5.456   4.964
   15    H    ASP   2           H        ASP   2  -0.784  -5.279   0.110
   16    HA   ASP   2           HA       ASP   2  -2.338  -5.022  -1.647
   17   1HB   ASP   2          1HB       ASP   2  -3.730  -6.216   0.665
   18   2HB   ASP   2          2HB       ASP   2  -4.803  -5.425  -0.490
   19    H    TYR   3           H        TYR   3  -4.233  -3.834   1.129
   20    HA   TYR   3           HA       TYR   3  -5.021  -1.470  -0.351
   21   1HB   TYR   3          1HB       TYR   3  -6.320  -0.997   1.647
   22   2HB   TYR   3          2HB       TYR   3  -6.433  -2.712   1.274
   23    HD1  TYR   3           HD1      TYR   3  -5.299  -4.385   2.661
   24    HD2  TYR   3           HD2      TYR   3  -5.075  -0.195   3.573
   25    HE1  TYR   3           HE1      TYR   3  -4.448  -4.921   4.928
   26    HE2  TYR   3           HE2      TYR   3  -4.223  -0.730   5.836
   27    HH   TYR   3           HH       TYR   3  -3.315  -2.399   7.108
   28    H    TRP   4           H        TRP   4  -3.050  -1.834   2.644
   29    HA   TRP   4           HA       TRP   4  -2.188   0.447   3.565
   30   1HB   TRP   4          1HB       TRP   4  -0.420  -1.591   2.219
   31   2HB   TRP   4          2HB       TRP   4   0.241  -0.283   3.180
   32    HD1  TRP   4           HD1      TRP   4  -2.340  -3.145   3.603
   33    HE1  TRP   4           HE1      TRP   4  -2.192  -3.992   6.025
   34    HE3  TRP   4           HE3      TRP   4   1.137   0.079   5.440
   35    HZ2  TRP   4           HZ2      TRP   4  -0.786  -3.384   8.429
   36    HZ3  TRP   4           HZ3      TRP   4   1.873  -0.068   7.804
   37    HH2  TRP   4           HH2      TRP   4   0.915  -1.799   9.302
   38    H    LEU   5           H        LEU   5  -0.987  -0.481   0.346
   39    HA   LEU   5           HA       LEU   5   0.461   1.629  -0.540
   40   1HB   LEU   5          1HB       LEU   5   0.063  -0.080  -2.058
   41   2HB   LEU   5          2HB       LEU   5  -1.664  -0.114  -1.721
   42    HG   LEU   5           HG       LEU   5  -1.824   2.139  -2.887
   43   1HD1  LEU   5          1HD1      LEU   5   1.058   1.667  -2.991
   44   2HD1  LEU   5          2HD1      LEU   5   0.380   1.980  -4.589
   45   3HD1  LEU   5          3HD1      LEU   5   0.157   3.153  -3.290
   46   1HD2  LEU   5          1HD2      LEU   5  -2.126  -0.318  -3.850
   47   2HD2  LEU   5          2HD2      LEU   5  -2.176   1.078  -4.926
   48   3HD2  LEU   5          3HD2      LEU   5  -0.703   0.116  -4.796
   49    H    ALA   6           H        ALA   6  -3.142   1.667  -0.600
   50    HA   ALA   6           HA       ALA   6  -3.122   4.550  -1.267
   51   1HB   ALA   6          1HB       ALA   6  -4.652   2.539  -2.078
   52   2HB   ALA   6          2HB       ALA   6  -5.575   2.950  -0.632
   53   3HB   ALA   6          3HB       ALA   6  -5.326   4.158  -1.892
   54    H    HIS   7           H        HIS   7  -2.395   3.294   1.541
   55    HA   HIS   7           HA       HIS   7  -4.213   5.106   3.104
   56   1HB   HIS   7          1HB       HIS   7  -2.992   2.518   4.099
   57   2HB   HIS   7          2HB       HIS   7  -4.320   3.430   4.810
   58    HD1  HIS   7           HD1      HIS   7  -6.401   2.064   4.487
   59    HD2  HIS   7           HD2      HIS   7  -3.983   2.008   1.101
   60    HE1  HIS   7           HE1      HIS   7  -7.646   0.726   2.721
   61    HE2  HIS   7           HE2      HIS   7  -6.190   0.710   0.656
   62    H    LYS   8           H        LYS   8  -2.664   4.358   5.533
   63    HA   LYS   8           HA       LYS   8  -0.764   5.086   6.707
   64   1HB   LYS   8          1HB       LYS   8   0.520   5.277   3.974
   65   2HB   LYS   8          2HB       LYS   8   1.312   4.949   5.515
   66   1HG   LYS   8          1HG       LYS   8  -0.790   3.119   4.337
   67   2HG   LYS   8          2HG       LYS   8   0.934   2.915   4.035
   68   1HD   LYS   8          1HD       LYS   8  -0.200   3.099   6.831
   69   2HD   LYS   8          2HD       LYS   8  -0.029   1.562   5.982
   70   1HE   LYS   8          1HE       LYS   8   2.254   1.553   6.198
   71   2HE   LYS   8          2HE       LYS   8   2.379   3.308   5.967
   72   1HZ   LYS   8          1HZ       LYS   8   1.190   2.050   8.379
   73   2HZ   LYS   8          2HZ       LYS   8   2.813   2.544   8.292
   74   3HZ   LYS   8          3HZ       LYS   8   1.571   3.690   8.153
   75    H    ALA   9           H        ALA   9  -2.610   6.921   4.865
   76    HA   ALA   9           HA       ALA   9  -0.966   9.384   4.825
   77   1HB   ALA   9          1HB       ALA   9  -2.619   8.553   3.024
   78   2HB   ALA   9          2HB       ALA   9  -3.892   9.050   4.137
   79   3HB   ALA   9          3HB       ALA   9  -2.758  10.244   3.506
   80    H    LEU  10           H        LEU  10  -3.802   8.017   6.448
   81    HA   LEU  10           HA       LEU  10  -4.123  10.408   8.160
   82   1HB   LEU  10          1HB       LEU  10  -6.105   9.371   7.284
   83   2HB   LEU  10          2HB       LEU  10  -5.563   7.767   7.778
   84    HG   LEU  10           HG       LEU  10  -5.525   9.165  10.162
   85   1HD1  LEU  10          1HD1      LEU  10  -7.414  10.439   8.291
   86   2HD1  LEU  10          2HD1      LEU  10  -8.128   9.967   9.834
   87   3HD1  LEU  10          3HD1      LEU  10  -6.739  11.052   9.801
   88   1HD2  LEU  10          1HD2      LEU  10  -7.705   7.491   8.883
   89   2HD2  LEU  10          2HD2      LEU  10  -6.398   6.922   9.920
   90   3HD2  LEU  10          3HD2      LEU  10  -7.684   7.924  10.593
   91    H    ALA  11           H        ALA  11  -2.754   7.185   8.283
   92    HA   ALA  11           HA       ALA  11  -2.701   6.844  11.139
   93   1HB   ALA  11          1HB       ALA  11  -2.145   5.354   8.923
   94   2HB   ALA  11          2HB       ALA  11  -0.514   5.721   9.483
   95   3HB   ALA  11          3HB       ALA  11  -1.648   4.896  10.552
   96   1HN   NH2  12          1HN       NH2  13  -0.341   6.699  12.243
   97   2HN   NH2  12          2HN       NH2  13   0.642   8.065  12.017
  Start of MODEL   21
    1   1H    ACE   0          1H        ACE  14  -1.935  -9.396   2.753
    2   2H    ACE   0          2H        ACE  14  -1.351  -9.044   4.379
    3   3H    ACE   0          3H        ACE  14  -0.235  -9.002   3.014
    4    H    ILE   1           H        ILE   1   0.363  -6.857   2.917
    5    HA   ILE   1           HA       ILE   1  -1.058  -4.597   3.652
    6    HB   ILE   1           HB       ILE   1   1.088  -5.283   1.738
    7   1HG1  ILE   1          1HG1      ILE   1   2.109  -3.289   2.962
    8   2HG1  ILE   1          2HG1      ILE   1   0.635  -3.255   3.933
    9   1HG2  ILE   1          1HG2      ILE   1  -0.751  -3.020   1.221
   10   2HG2  ILE   1          2HG2      ILE   1   0.953  -2.580   1.280
   11   3HG2  ILE   1          3HG2      ILE   1   0.398  -3.803   0.139
   12   1HD1  ILE   1          1HD1      ILE   1   2.002  -5.886   3.633
   13   2HD1  ILE   1          2HD1      ILE   1   2.777  -4.689   4.669
   14   3HD1  ILE   1          3HD1      ILE   1   1.132  -5.222   5.016
   15    H    ASP   2           H        ASP   2  -0.756  -5.260   0.199
   16    HA   ASP   2           HA       ASP   2  -2.319  -5.083  -1.560
   17   1HB   ASP   2          1HB       ASP   2  -3.688  -6.206   0.799
   18   2HB   ASP   2          2HB       ASP   2  -4.775  -5.466  -0.376
   19    H    TYR   3           H        TYR   3  -4.242  -3.822   1.161
   20    HA   TYR   3           HA       TYR   3  -5.037  -1.517  -0.406
   21   1HB   TYR   3          1HB       TYR   3  -6.320  -0.949   1.606
   22   2HB   TYR   3          2HB       TYR   3  -6.498  -2.657   1.219
   23    HD1  TYR   3           HD1      TYR   3  -5.360  -4.384   2.578
   24    HD2  TYR   3           HD2      TYR   3  -5.146  -0.213   3.582
   25    HE1  TYR   3           HE1      TYR   3  -4.552  -4.971   4.849
   26    HE2  TYR   3           HE2      TYR   3  -4.342  -0.800   5.852
   27    HH   TYR   3           HH       TYR   3  -4.137  -2.508   7.342
   28    H    TRP   4           H        TRP   4  -3.109  -1.761   2.624
   29    HA   TRP   4           HA       TRP   4  -2.273   0.555   3.476
   30   1HB   TRP   4          1HB       TRP   4  -0.475  -1.518   2.227
   31   2HB   TRP   4          2HB       TRP   4   0.162  -0.176   3.159
   32    HD1  TRP   4           HD1      TRP   4  -2.378  -3.063   3.607
   33    HE1  TRP   4           HE1      TRP   4  -2.289  -3.821   6.062
   34    HE3  TRP   4           HE3      TRP   4   0.951   0.320   5.441
   35    HZ2  TRP   4           HZ2      TRP   4  -0.984  -3.090   8.485
   36    HZ3  TRP   4           HZ3      TRP   4   1.607   0.274   7.833
   37    HH2  TRP   4           HH2      TRP   4   0.642  -1.428   9.359
   38    H    LEU   5           H        LEU   5  -1.026  -0.477   0.305
   39    HA   LEU   5           HA       LEU   5   0.428   1.623  -0.614
   40   1HB   LEU   5          1HB       LEU   5   0.080  -0.148  -2.077
   41   2HB   LEU   5          2HB       LEU   5  -1.655  -0.181  -1.785
   42    HG   LEU   5           HG       LEU   5  -1.791   2.034  -3.029
   43   1HD1  LEU   5          1HD1      LEU   5   0.997   1.880  -2.822
   44   2HD1  LEU   5          2HD1      LEU   5   0.661   1.517  -4.514
   45   3HD1  LEU   5          3HD1      LEU   5   0.086   3.025  -3.806
   46   1HD2  LEU   5          1HD2      LEU   5  -1.134  -0.647  -4.133
   47   2HD2  LEU   5          2HD2      LEU   5  -2.567   0.350  -4.381
   48   3HD2  LEU   5          3HD2      LEU   5  -1.088   0.696  -5.276
   49    H    ALA   6           H        ALA   6  -3.164   1.625  -0.535
   50    HA   ALA   6           HA       ALA   6  -3.232   4.434  -1.461
   51   1HB   ALA   6          1HB       ALA   6  -5.185   2.217  -0.914
   52   2HB   ALA   6          2HB       ALA   6  -5.771   3.870  -1.093
   53   3HB   ALA   6          3HB       ALA   6  -4.896   3.097  -2.415
   54    H    HIS   7           H        HIS   7  -2.318   3.440   1.406
   55    HA   HIS   7           HA       HIS   7  -3.901   5.521   2.863
   56   1HB   HIS   7          1HB       HIS   7  -3.134   2.989   4.275
   57   2HB   HIS   7          2HB       HIS   7  -4.514   4.041   4.558
   58    HD1  HIS   7           HD1      HIS   7  -6.574   2.692   4.099
   59    HD2  HIS   7           HD2      HIS   7  -3.595   1.965   1.284
   60    HE1  HIS   7           HE1      HIS   7  -7.550   1.052   2.421
   61    HE2  HIS   7           HE2      HIS   7  -5.744   0.606   0.705
   62    H    LYS   8           H        LYS   8  -1.523   6.315   2.029
   63    HA   LYS   8           HA       LYS   8   0.478   5.655   4.153
   64   1HB   LYS   8          1HB       LYS   8   0.675   6.895   1.390
   65   2HB   LYS   8          2HB       LYS   8   2.053   6.672   2.470
   66   1HG   LYS   8          1HG       LYS   8   0.247   4.373   1.710
   67   2HG   LYS   8          2HG       LYS   8   1.638   4.826   0.723
   68   1HD   LYS   8          1HD       LYS   8   2.716   4.789   3.257
   69   2HD   LYS   8          2HD       LYS   8   1.556   3.463   3.327
   70   1HE   LYS   8          1HE       LYS   8   3.187   2.227   2.316
   71   2HE   LYS   8          2HE       LYS   8   2.754   3.114   0.841
   72   1HZ   LYS   8          1HZ       LYS   8   4.260   4.918   1.652
   73   2HZ   LYS   8          2HZ       LYS   8   4.812   3.847   2.851
   74   3HZ   LYS   8          3HZ       LYS   8   5.055   3.486   1.208
   75    H    ALA   9           H        ALA   9   2.030   8.023   3.768
   76    HA   ALA   9           HA       ALA   9   0.780   9.838   5.595
   77   1HB   ALA   9          1HB       ALA   9   3.250   9.447   5.036
   78   2HB   ALA   9          2HB       ALA   9   2.984  10.453   3.612
   79   3HB   ALA   9          3HB       ALA   9   2.764  11.132   5.225
   80    H    LEU  10           H        LEU  10  -1.108  10.871   4.989
   81    HA   LEU  10           HA       LEU  10  -1.001  12.769   2.753
   82   1HB   LEU  10          1HB       LEU  10  -2.633  11.690   1.397
   83   2HB   LEU  10          2HB       LEU  10  -1.528  10.402   1.875
   84    HG   LEU  10           HG       LEU  10  -3.395  10.496   3.947
   85   1HD1  LEU  10          1HD1      LEU  10  -4.681  11.940   2.176
   86   2HD1  LEU  10          2HD1      LEU  10  -4.963  10.391   1.382
   87   3HD1  LEU  10          3HD1      LEU  10  -5.542  10.657   3.027
   88   1HD2  LEU  10          1HD2      LEU  10  -2.322   8.672   2.116
   89   2HD2  LEU  10          2HD2      LEU  10  -3.387   8.287   3.469
   90   3HD2  LEU  10          3HD2      LEU  10  -4.065   8.569   1.866
   91    H    ALA  11           H        ALA  11  -3.212  13.933   2.604
   92    HA   ALA  11           HA       ALA  11  -4.890  15.175   3.713
   93   1HB   ALA  11          1HB       ALA  11  -4.957  12.417   4.921
   94   2HB   ALA  11          2HB       ALA  11  -6.061  13.664   5.502
   95   3HB   ALA  11          3HB       ALA  11  -6.107  13.162   3.811
   96   1HN   NH2  12          1HN       NH2  13  -5.604  15.365   6.417
   97   2HN   NH2  12          2HN       NH2  13  -4.263  15.820   7.351
  Start of MODEL   22
    1   1H    ACE   0          1H        ACE  14  -0.727  -9.387   2.252
    2   2H    ACE   0          2H        ACE  14  -2.309  -9.601   3.000
    3   3H    ACE   0          3H        ACE  14  -0.904  -9.237   4.000
    4    H    ILE   1           H        ILE   1   0.276  -7.142   2.679
    5    HA   ILE   1           HA       ILE   1  -1.072  -4.867   3.505
    6    HB   ILE   1           HB       ILE   1   1.000  -5.532   1.482
    7   1HG1  ILE   1          1HG1      ILE   1   0.717  -3.692   3.871
    8   2HG1  ILE   1          2HG1      ILE   1   1.665  -5.177   3.759
    9   1HG2  ILE   1          1HG2      ILE   1  -0.775  -3.190   1.211
   10   2HG2  ILE   1          2HG2      ILE   1   0.930  -2.767   1.294
   11   3HG2  ILE   1          3HG2      ILE   1   0.359  -3.875   0.052
   12   1HD1  ILE   1          1HD1      ILE   1   2.500  -3.422   1.661
   13   2HD1  ILE   1          2HD1      ILE   1   2.493  -2.514   3.173
   14   3HD1  ILE   1          3HD1      ILE   1   3.435  -3.998   3.040
   15    H    ASP   2           H        ASP   2  -0.819  -5.323   0.022
   16    HA   ASP   2           HA       ASP   2  -2.409  -5.041  -1.698
   17   1HB   ASP   2          1HB       ASP   2  -3.420  -6.865  -0.146
   18   2HB   ASP   2          2HB       ASP   2  -4.481  -5.579   0.431
   19    H    TYR   3           H        TYR   3  -4.209  -3.884   1.165
   20    HA   TYR   3           HA       TYR   3  -5.046  -1.508  -0.271
   21   1HB   TYR   3          1HB       TYR   3  -6.247  -1.017   1.801
   22   2HB   TYR   3          2HB       TYR   3  -6.430  -2.717   1.386
   23    HD1  TYR   3           HD1      TYR   3  -5.202  -4.462   2.651
   24    HD2  TYR   3           HD2      TYR   3  -5.011  -0.313   3.746
   25    HE1  TYR   3           HE1      TYR   3  -4.297  -5.086   4.875
   26    HE2  TYR   3           HE2      TYR   3  -4.105  -0.936   5.965
   27    HH   TYR   3           HH       TYR   3  -4.386  -3.567   7.384
   28    H    TRP   4           H        TRP   4  -3.014  -1.865   2.678
   29    HA   TRP   4           HA       TRP   4  -2.085   0.384   3.572
   30   1HB   TRP   4          1HB       TRP   4  -0.386  -1.651   2.135
   31   2HB   TRP   4          2HB       TRP   4   0.317  -0.368   3.100
   32    HD1  TRP   4           HD1      TRP   4  -2.289  -3.214   3.565
   33    HE1  TRP   4           HE1      TRP   4  -2.054  -4.106   5.965
   34    HE3  TRP   4           HE3      TRP   4   1.304  -0.073   5.317
   35    HZ2  TRP   4           HZ2      TRP   4  -0.546  -3.558   8.324
   36    HZ3  TRP   4           HZ3      TRP   4   2.132  -0.268   7.648
   37    HH2  TRP   4           HH2      TRP   4   1.210  -2.012   9.153
   38    H    LEU   5           H        LEU   5  -0.901  -0.529   0.346
   39    HA   LEU   5           HA       LEU   5   0.495   1.603  -0.556
   40   1HB   LEU   5          1HB       LEU   5   0.116  -0.150  -2.043
   41   2HB   LEU   5          2HB       LEU   5  -1.620  -0.154  -1.750
   42    HG   LEU   5           HG       LEU   5  -1.735   2.075  -2.939
   43   1HD1  LEU   5          1HD1      LEU   5   1.111   1.767  -2.800
   44   2HD1  LEU   5          2HD1      LEU   5   0.637   1.770  -4.498
   45   3HD1  LEU   5          3HD1      LEU   5   0.192   3.121  -3.455
   46   1HD2  LEU   5          1HD2      LEU   5  -2.294  -0.098  -4.018
   47   2HD2  LEU   5          2HD2      LEU   5  -1.605   1.050  -5.166
   48   3HD2  LEU   5          3HD2      LEU   5  -0.612  -0.259  -4.523
   49    H    ALA   6           H        ALA   6  -3.104   1.584  -0.515
   50    HA   ALA   6           HA       ALA   6  -3.149   4.431  -1.310
   51   1HB   ALA   6          1HB       ALA   6  -4.697   2.285  -1.861
   52   2HB   ALA   6          2HB       ALA   6  -5.606   2.967  -0.513
   53   3HB   ALA   6          3HB       ALA   6  -5.294   3.943  -1.949
   54    H    HIS   7           H        HIS   7  -2.214   3.477   1.513
   55    HA   HIS   7           HA       HIS   7  -4.072   5.296   3.014
   56   1HB   HIS   7          1HB       HIS   7  -2.749   2.852   4.208
   57   2HB   HIS   7          2HB       HIS   7  -4.127   3.758   4.829
   58    HD1  HIS   7           HD1      HIS   7  -6.214   2.402   4.535
   59    HD2  HIS   7           HD2      HIS   7  -3.600   1.933   1.332
   60    HE1  HIS   7           HE1      HIS   7  -7.359   0.842   2.890
   61    HE2  HIS   7           HE2      HIS   7  -5.777   0.560   0.933
   62    H    LYS   8           H        LYS   8  -1.062   3.542   3.849
   63    HA   LYS   8           HA       LYS   8   0.869   4.367   4.936
   64   1HB   LYS   8          1HB       LYS   8   0.366   6.440   2.773
   65   2HB   LYS   8          2HB       LYS   8   1.925   6.092   3.524
   66   1HG   LYS   8          1HG       LYS   8   0.329   3.923   2.165
   67   2HG   LYS   8          2HG       LYS   8   1.425   4.963   1.254
   68   1HD   LYS   8          1HD       LYS   8   3.228   3.840   2.003
   69   2HD   LYS   8          2HD       LYS   8   2.695   3.996   3.677
   70   1HE   LYS   8          1HE       LYS   8   1.703   1.920   3.691
   71   2HE   LYS   8          2HE       LYS   8   1.205   2.038   1.992
   72   1HZ   LYS   8          1HZ       LYS   8   4.060   1.912   2.736
   73   2HZ   LYS   8          2HZ       LYS   8   3.150   0.488   2.562
   74   3HZ   LYS   8          3HZ       LYS   8   3.333   1.542   1.246
   75    H    ALA   9           H        ALA   9   1.414   7.343   4.792
   76    HA   ALA   9           HA       ALA   9   0.029   8.053   7.300
   77   1HB   ALA   9          1HB       ALA   9   2.547   8.369   6.437
   78   2HB   ALA   9          2HB       ALA   9   1.882   9.889   5.841
   79   3HB   ALA   9          3HB       ALA   9   1.808   9.509   7.562
   80    H    LEU  10           H        LEU  10  -1.616   7.933   4.872
   81    HA   LEU  10           HA       LEU  10  -2.578  10.759   4.877
   82   1HB   LEU  10          1HB       LEU  10  -1.516   9.118   2.621
   83   2HB   LEU  10          2HB       LEU  10  -2.906  10.149   2.279
   84    HG   LEU  10           HG       LEU  10  -1.224  11.780   3.786
   85   1HD1  LEU  10          1HD1      LEU  10   0.350  10.028   1.884
   86   2HD1  LEU  10          2HD1      LEU  10   0.921  11.607   2.421
   87   3HD1  LEU  10          3HD1      LEU  10   0.664  10.316   3.595
   88   1HD2  LEU  10          1HD2      LEU  10  -2.631  12.150   1.633
   89   2HD2  LEU  10          2HD2      LEU  10  -1.154  13.094   1.823
   90   3HD2  LEU  10          3HD2      LEU  10  -1.168  11.679   0.770
   91    H    ALA  11           H        ALA  11  -4.820  10.857   3.847
   92    HA   ALA  11           HA       ALA  11  -6.392   8.484   4.716
   93   1HB   ALA  11          1HB       ALA  11  -6.627  11.205   5.085
   94   2HB   ALA  11          2HB       ALA  11  -7.761  10.917   3.765
   95   3HB   ALA  11          3HB       ALA  11  -7.945  10.052   5.291
   96   1HN   NH2  12          1HN       NH2  13  -8.686   9.078   3.007
   97   2HN   NH2  12          2HN       NH2  13  -8.275   8.641   1.419
  Start of MODEL   23
    1   1H    ACE   0          1H        ACE  14  -0.605  -9.102   3.882
    2   2H    ACE   0          2H        ACE  14  -0.848  -9.327   2.150
    3   3H    ACE   0          3H        ACE  14  -2.208  -9.489   3.260
    4    H    ILE   1           H        ILE   1   0.332  -7.010   2.720
    5    HA   ILE   1           HA       ILE   1  -1.057  -4.763   3.542
    6    HB   ILE   1           HB       ILE   1   1.054  -5.404   1.573
    7   1HG1  ILE   1          1HG1      ILE   1   2.113  -3.468   2.865
    8   2HG1  ILE   1          2HG1      ILE   1   0.657  -3.474   3.863
    9   1HG2  ILE   1          1HG2      ILE   1  -0.761  -3.100   1.175
   10   2HG2  ILE   1          2HG2      ILE   1   0.950  -2.683   1.230
   11   3HG2  ILE   1          3HG2      ILE   1   0.365  -3.849   0.046
   12   1HD1  ILE   1          1HD1      ILE   1   2.203  -6.016   3.387
   13   2HD1  ILE   1          2HD1      ILE   1   2.687  -4.890   4.656
   14   3HD1  ILE   1          3HD1      ILE   1   1.088  -5.631   4.697
   15    H    ASP   2           H        ASP   2  -0.796  -5.299   0.064
   16    HA   ASP   2           HA       ASP   2  -2.375  -5.039  -1.671
   17   1HB   ASP   2          1HB       ASP   2  -3.563  -6.465   0.520
   18   2HB   ASP   2          2HB       ASP   2  -4.787  -5.416  -0.196
   19    H    TYR   3           H        TYR   3  -4.245  -3.873   1.133
   20    HA   TYR   3           HA       TYR   3  -5.055  -1.513  -0.341
   21   1HB   TYR   3          1HB       TYR   3  -6.307  -1.014   1.705
   22   2HB   TYR   3          2HB       TYR   3  -6.485  -2.711   1.276
   23    HD1  TYR   3           HD1      TYR   3  -5.300  -4.467   2.565
   24    HD2  TYR   3           HD2      TYR   3  -5.128  -0.324   3.684
   25    HE1  TYR   3           HE1      TYR   3  -4.458  -5.106   4.808
   26    HE2  TYR   3           HE2      TYR   3  -4.292  -0.964   5.928
   27    HH   TYR   3           HH       TYR   3  -4.288  -2.871   7.409
   28    H    TRP   4           H        TRP   4  -3.092  -1.845   2.661
   29    HA   TRP   4           HA       TRP   4  -2.201   0.433   3.547
   30   1HB   TRP   4          1HB       TRP   4  -0.447  -1.625   2.208
   31   2HB   TRP   4          2HB       TRP   4   0.216  -0.321   3.176
   32    HD1  TRP   4           HD1      TRP   4  -2.358  -3.192   3.572
   33    HE1  TRP   4           HE1      TRP   4  -2.223  -4.040   5.997
   34    HE3  TRP   4           HE3      TRP   4   1.070   0.067   5.450
   35    HZ2  TRP   4           HZ2      TRP   4  -0.848  -3.422   8.413
   36    HZ3  TRP   4           HZ3      TRP   4   1.784  -0.080   7.823
   37    HH2  TRP   4           HH2      TRP   4   0.827  -1.821   9.306
   38    H    LEU   5           H        LEU   5  -0.951  -0.542   0.359
   39    HA   LEU   5           HA       LEU   5   0.484   1.596  -0.509
   40   1HB   LEU   5          1HB       LEU   5   0.213  -0.171  -1.992
   41   2HB   LEU   5          2HB       LEU   5  -1.524  -0.254  -1.733
   42    HG   LEU   5           HG       LEU   5  -1.045   2.274  -2.917
   43   1HD1  LEU   5          1HD1      LEU   5   1.196   1.081  -3.503
   44   2HD1  LEU   5          2HD1      LEU   5   0.209   0.129  -4.613
   45   3HD1  LEU   5          3HD1      LEU   5   0.304   1.881  -4.796
   46   1HD2  LEU   5          1HD2      LEU   5  -2.725   0.074  -3.170
   47   2HD2  LEU   5          2HD2      LEU   5  -2.790   1.531  -4.163
   48   3HD2  LEU   5          3HD2      LEU   5  -1.885   0.123  -4.719
   49    H    ALA   6           H        ALA   6  -3.105   1.529  -0.452
   50    HA   ALA   6           HA       ALA   6  -3.218   4.335  -1.388
   51   1HB   ALA   6          1HB       ALA   6  -5.065   2.036  -0.936
   52   2HB   ALA   6          2HB       ALA   6  -5.764   3.654  -0.889
   53   3HB   ALA   6          3HB       ALA   6  -4.920   3.101  -2.335
   54    H    HIS   7           H        HIS   7  -2.224   3.438   1.460
   55    HA   HIS   7           HA       HIS   7  -3.940   5.406   2.937
   56   1HB   HIS   7          1HB       HIS   7  -2.839   2.933   4.266
   57   2HB   HIS   7          2HB       HIS   7  -4.228   3.907   4.735
   58    HD1  HIS   7           HD1      HIS   7  -6.310   2.551   4.394
   59    HD2  HIS   7           HD2      HIS   7  -3.534   1.907   1.366
   60    HE1  HIS   7           HE1      HIS   7  -7.382   0.924   2.762
   61    HE2  HIS   7           HE2      HIS   7  -5.701   0.539   0.910
   62    H    LYS   8           H        LYS   8  -0.827   3.716   2.676
   63    HA   LYS   8           HA       LYS   8   0.428   5.490   4.669
   64   1HB   LYS   8          1HB       LYS   8   1.326   3.210   2.897
   65   2HB   LYS   8          2HB       LYS   8   2.455   4.101   3.918
   66   1HG   LYS   8          1HG       LYS   8  -0.040   3.137   5.220
   67   2HG   LYS   8          2HG       LYS   8   1.150   1.910   4.784
   68   1HD   LYS   8          1HD       LYS   8   2.773   3.795   5.885
   69   2HD   LYS   8          2HD       LYS   8   1.305   4.044   6.832
   70   1HE   LYS   8          1HE       LYS   8   1.265   1.713   7.507
   71   2HE   LYS   8          2HE       LYS   8   2.611   1.331   6.416
   72   1HZ   LYS   8          1HZ       LYS   8   3.942   3.012   7.610
   73   2HZ   LYS   8          2HZ       LYS   8   2.672   3.206   8.723
   74   3HZ   LYS   8          3HZ       LYS   8   3.484   1.718   8.607
   75    H    ALA   9           H        ALA   9  -0.663   6.386   1.921
   76    HA   ALA   9           HA       ALA   9   1.784   7.363   0.576
   77   1HB   ALA   9          1HB       ALA   9  -0.835   6.643  -0.147
   78   2HB   ALA   9          2HB       ALA   9  -0.764   8.389  -0.380
   79   3HB   ALA   9          3HB       ALA   9   0.388   7.341  -1.207
   80    H    LEU  10           H        LEU  10  -1.256   8.997   1.514
   81    HA   LEU  10           HA       LEU  10  -0.062  11.605   1.685
   82   1HB   LEU  10          1HB       LEU  10  -2.528  10.742   1.413
   83   2HB   LEU  10          2HB       LEU  10  -2.533  10.748   3.177
   84    HG   LEU  10           HG       LEU  10  -1.588  13.163   2.943
   85   1HD1  LEU  10          1HD1      LEU  10  -2.350  12.442   0.159
   86   2HD1  LEU  10          2HD1      LEU  10  -2.815  14.051   0.709
   87   3HD1  LEU  10          3HD1      LEU  10  -1.119  13.566   0.732
   88   1HD2  LEU  10          1HD2      LEU  10  -4.244  12.068   2.980
   89   2HD2  LEU  10          2HD2      LEU  10  -3.673  13.581   3.686
   90   3HD2  LEU  10          3HD2      LEU  10  -4.257  13.550   2.022
   91    H    ALA  11           H        ALA  11   1.833  11.157   3.094
   92    HA   ALA  11           HA       ALA  11   1.253  11.712   5.902
   93   1HB   ALA  11          1HB       ALA  11   1.162   9.067   5.094
   94   2HB   ALA  11          2HB       ALA  11   2.813   9.230   5.694
   95   3HB   ALA  11          3HB       ALA  11   1.450   9.610   6.747
   96   1HN   NH2  12          1HN       NH2  13   2.852  13.336   6.069
   97   2HN   NH2  12          2HN       NH2  13   4.482  13.131   5.642
  Start of MODEL   24
    1   1H    ACE   0          1H        ACE  14  -0.307  -9.065   3.245
    2   2H    ACE   0          2H        ACE  14  -1.870  -9.447   2.523
    3   3H    ACE   0          3H        ACE  14  -1.745  -9.175   4.261
    4    H    ILE   1           H        ILE   1   0.296  -6.995   2.824
    5    HA   ILE   1           HA       ILE   1  -1.012  -4.677   3.577
    6    HB   ILE   1           HB       ILE   1   1.010  -5.450   1.554
    7   1HG1  ILE   1          1HG1      ILE   1   2.201  -3.551   2.771
    8   2HG1  ILE   1          2HG1      ILE   1   0.782  -3.461   3.818
    9   1HG2  ILE   1          1HG2      ILE   1  -0.746  -3.108   1.177
   10   2HG2  ILE   1          2HG2      ILE   1   0.972  -2.718   1.194
   11   3HG2  ILE   1          3HG2      ILE   1   0.343  -3.886   0.034
   12   1HD1  ILE   1          1HD1      ILE   1   1.976  -6.158   3.389
   13   2HD1  ILE   1          2HD1      ILE   1   2.882  -5.031   4.399
   14   3HD1  ILE   1          3HD1      ILE   1   1.231  -5.473   4.834
   15    H    ASP   2           H        ASP   2  -0.850  -5.315   0.115
   16    HA   ASP   2           HA       ASP   2  -2.469  -5.085  -1.586
   17   1HB   ASP   2          1HB       ASP   2  -3.540  -6.572   0.528
   18   2HB   ASP   2          2HB       ASP   2  -4.775  -5.361   0.184
   19    H    TYR   3           H        TYR   3  -4.232  -3.802   1.235
   20    HA   TYR   3           HA       TYR   3  -5.055  -1.468  -0.270
   21   1HB   TYR   3          1HB       TYR   3  -6.270  -0.934   1.762
   22   2HB   TYR   3          2HB       TYR   3  -6.402  -2.661   1.453
   23    HD1  TYR   3           HD1      TYR   3  -5.178  -4.291   2.832
   24    HD2  TYR   3           HD2      TYR   3  -4.979  -0.074   3.620
   25    HE1  TYR   3           HE1      TYR   3  -4.227  -4.752   5.076
   26    HE2  TYR   3           HE2      TYR   3  -4.033  -0.535   5.863
   27    HH   TYR   3           HH       TYR   3  -3.945  -2.315   7.484
   28    H    TRP   4           H        TRP   4  -2.967  -1.774   2.653
   29    HA   TRP   4           HA       TRP   4  -2.035   0.514   3.476
   30   1HB   TRP   4          1HB       TRP   4  -0.357  -1.577   2.099
   31   2HB   TRP   4          2HB       TRP   4   0.365  -0.253   2.993
   32    HD1  TRP   4           HD1      TRP   4  -2.231  -3.064   3.618
   33    HE1  TRP   4           HE1      TRP   4  -1.977  -3.849   6.052
   34    HE3  TRP   4           HE3      TRP   4   1.384   0.146   5.193
   35    HZ2  TRP   4           HZ2      TRP   4  -0.442  -3.203   8.365
   36    HZ3  TRP   4           HZ3      TRP   4   2.237   0.046   7.521
   37    HH2  TRP   4           HH2      TRP   4   1.326  -1.627   9.110
   38    H    LEU   5           H        LEU   5  -0.976  -0.505   0.237
   39    HA   LEU   5           HA       LEU   5   0.449   1.563  -0.769
   40   1HB   LEU   5          1HB       LEU   5  -0.035  -0.180  -2.220
   41   2HB   LEU   5          2HB       LEU   5  -1.746  -0.184  -1.807
   42    HG   LEU   5           HG       LEU   5  -1.935   2.035  -3.026
   43   1HD1  LEU   5          1HD1      LEU   5   0.929   1.581  -3.194
   44   2HD1  LEU   5          2HD1      LEU   5   0.226   1.766  -4.801
   45   3HD1  LEU   5          3HD1      LEU   5   0.008   3.032  -3.593
   46   1HD2  LEU   5          1HD2      LEU   5  -1.350  -0.635  -4.214
   47   2HD2  LEU   5          2HD2      LEU   5  -2.812   0.344  -4.320
   48   3HD2  LEU   5          3HD2      LEU   5  -1.417   0.729  -5.328
   49    H    ALA   6           H        ALA   6  -3.155   1.643  -0.700
   50    HA   ALA   6           HA       ALA   6  -3.123   4.512  -1.424
   51   1HB   ALA   6          1HB       ALA   6  -5.221   2.380  -0.988
   52   2HB   ALA   6          2HB       ALA   6  -5.652   4.062  -1.302
   53   3HB   ALA   6          3HB       ALA   6  -4.747   3.144  -2.505
   54    H    HIS   7           H        HIS   7  -2.325   3.298   1.389
   55    HA   HIS   7           HA       HIS   7  -4.084   5.155   2.961
   56   1HB   HIS   7          1HB       HIS   7  -2.845   2.578   3.963
   57   2HB   HIS   7          2HB       HIS   7  -4.134   3.516   4.713
   58    HD1  HIS   7           HD1      HIS   7  -6.243   2.176   4.489
   59    HD2  HIS   7           HD2      HIS   7  -3.958   2.031   1.015
   60    HE1  HIS   7           HE1      HIS   7  -7.576   0.833   2.793
   61    HE2  HIS   7           HE2      HIS   7  -6.198   0.757   0.676
   62    H    LYS   8           H        LYS   8  -1.008   4.694   1.838
   63    HA   LYS   8           HA       LYS   8   0.427   5.456   4.304
   64   1HB   LYS   8          1HB       LYS   8   1.306   5.088   1.421
   65   2HB   LYS   8          2HB       LYS   8   2.388   5.263   2.803
   66   1HG   LYS   8          1HG       LYS   8   1.615   3.200   3.772
   67   2HG   LYS   8          2HG       LYS   8   0.309   3.072   2.592
   68   1HD   LYS   8          1HD       LYS   8   2.090   1.586   1.897
   69   2HD   LYS   8          2HD       LYS   8   2.050   2.951   0.781
   70   1HE   LYS   8          1HE       LYS   8   4.307   3.018   1.238
   71   2HE   LYS   8          2HE       LYS   8   3.770   3.909   2.676
   72   1HZ   LYS   8          1HZ       LYS   8   3.886   0.949   2.580
   73   2HZ   LYS   8          2HZ       LYS   8   5.194   1.891   3.116
   74   3HZ   LYS   8          3HZ       LYS   8   3.717   1.943   3.947
   75    H    ALA   9           H        ALA   9  -1.605   7.231   2.840
   76    HA   ALA   9           HA       ALA   9   0.066   9.502   1.939
   77   1HB   ALA   9          1HB       ALA   9  -2.595   8.477   1.561
   78   2HB   ALA   9          2HB       ALA   9  -2.703  10.140   2.135
   79   3HB   ALA   9          3HB       ALA   9  -1.787   9.769   0.674
   80    H    LEU  10           H        LEU  10  -2.672   9.206   4.234
   81    HA   LEU  10           HA       LEU  10  -1.615  11.505   5.779
   82   1HB   LEU  10          1HB       LEU  10  -3.967  11.471   5.209
   83   2HB   LEU  10          2HB       LEU  10  -4.147   9.837   5.848
   84    HG   LEU  10           HG       LEU  10  -3.276  10.902   8.080
   85   1HD1  LEU  10          1HD1      LEU  10  -2.903  13.107   6.675
   86   2HD1  LEU  10          2HD1      LEU  10  -4.620  13.354   6.992
   87   3HD1  LEU  10          3HD1      LEU  10  -3.487  13.206   8.336
   88   1HD2  LEU  10          1HD2      LEU  10  -5.892  10.612   6.868
   89   2HD2  LEU  10          2HD2      LEU  10  -5.415  10.354   8.547
   90   3HD2  LEU  10          3HD2      LEU  10  -5.888  11.963   8.002
   91    H    ALA  11           H        ALA  11  -2.709   8.153   6.460
   92    HA   ALA  11           HA       ALA  11  -1.172   8.220   9.014
   93   1HB   ALA  11          1HB       ALA  11  -3.602   6.986   7.963
   94   2HB   ALA  11          2HB       ALA  11  -2.570   5.813   8.781
   95   3HB   ALA  11          3HB       ALA  11  -3.123   7.250   9.639
   96   1HN   NH2  12          1HN       NH2  13   0.601   8.077   6.869
   97   2HN   NH2  12          2HN       NH2  13   1.205   6.500   6.694
  Start of MODEL   25
    1   1H    ACE   0          1H        ACE  14  -2.475  -9.290   3.162
    2   2H    ACE   0          2H        ACE  14  -1.275  -8.947   4.407
    3   3H    ACE   0          3H        ACE  14  -0.774  -9.125   2.725
    4    H    ILE   1           H        ILE   1   0.174  -6.977   2.800
    5    HA   ILE   1           HA       ILE   1  -0.988  -4.589   3.590
    6    HB   ILE   1           HB       ILE   1   0.902  -5.469   1.476
    7   1HG1  ILE   1          1HG1      ILE   1   0.910  -3.512   3.785
    8   2HG1  ILE   1          2HG1      ILE   1   1.735  -5.070   3.692
    9   1HG2  ILE   1          1HG2      ILE   1  -0.741  -3.040   1.208
   10   2HG2  ILE   1          2HG2      ILE   1   0.986  -2.708   1.189
   11   3HG2  ILE   1          3HG2      ILE   1   0.294  -3.828   0.020
   12   1HD1  ILE   1          1HD1      ILE   1   2.755  -3.813   1.497
   13   2HD1  ILE   1          2HD1      ILE   1   2.524  -2.447   2.588
   14   3HD1  ILE   1          3HD1      ILE   1   3.528  -3.810   3.082
   15    H    ASP   2           H        ASP   2  -0.962  -5.205   0.124
   16    HA   ASP   2           HA       ASP   2  -2.625  -4.903  -1.522
   17   1HB   ASP   2          1HB       ASP   2  -3.655  -6.461   0.470
   18   2HB   ASP   2          2HB       ASP   2  -4.801  -5.121   0.478
   19    H    TYR   3           H        TYR   3  -4.206  -3.562   1.377
   20    HA   TYR   3           HA       TYR   3  -5.026  -1.185  -0.063
   21   1HB   TYR   3          1HB       TYR   3  -6.134  -0.657   2.006
   22   2HB   TYR   3          2HB       TYR   3  -6.269  -2.393   1.754
   23    HD1  TYR   3           HD1      TYR   3  -4.630   0.265   3.699
   24    HD2  TYR   3           HD2      TYR   3  -5.068  -3.970   3.162
   25    HE1  TYR   3           HE1      TYR   3  -3.555  -0.118   5.895
   26    HE2  TYR   3           HE2      TYR   3  -3.993  -4.356   5.364
   27    HH   TYR   3           HH       TYR   3  -2.509  -1.747   7.163
   28    H    TRP   4           H        TRP   4  -2.739  -1.634   2.680
   29    HA   TRP   4           HA       TRP   4  -1.722   0.650   3.483
   30   1HB   TRP   4          1HB       TRP   4  -0.180  -1.500   2.037
   31   2HB   TRP   4          2HB       TRP   4   0.628  -0.197   2.885
   32    HD1  TRP   4           HD1      TRP   4  -2.058  -2.890   3.691
   33    HE1  TRP   4           HE1      TRP   4  -1.677  -3.680   6.104
   34    HE3  TRP   4           HE3      TRP   4   1.828   0.116   4.982
   35    HZ2  TRP   4           HZ2      TRP   4   0.054  -3.116   8.300
   36    HZ3  TRP   4           HZ3      TRP   4   2.841  -0.022   7.244
   37    HH2  TRP   4           HH2      TRP   4   1.958  -1.639   8.906
   38    H    LEU   5           H        LEU   5  -0.908  -0.423   0.185
   39    HA   LEU   5           HA       LEU   5   0.519   1.686  -0.845
   40   1HB   LEU   5          1HB       LEU   5   0.086  -0.158  -2.222
   41   2HB   LEU   5          2HB       LEU   5  -1.642  -0.125  -1.886
   42    HG   LEU   5           HG       LEU   5  -1.742   2.068  -3.159
   43   1HD1  LEU   5          1HD1      LEU   5   0.942   2.106  -2.926
   44   2HD1  LEU   5          2HD1      LEU   5   0.811   1.313  -4.495
   45   3HD1  LEU   5          3HD1      LEU   5   0.100   2.908  -4.252
   46   1HD2  LEU   5          1HD2      LEU   5  -2.403  -0.132  -4.121
   47   2HD2  LEU   5          2HD2      LEU   5  -1.725   0.946  -5.341
   48   3HD2  LEU   5          3HD2      LEU   5  -0.746  -0.364  -4.681
   49    H    ALA   6           H        ALA   6  -3.077   1.566  -0.787
   50    HA   ALA   6           HA       ALA   6  -3.211   4.419  -1.556
   51   1HB   ALA   6          1HB       ALA   6  -4.684   2.232  -2.148
   52   2HB   ALA   6          2HB       ALA   6  -5.613   2.841  -0.779
   53   3HB   ALA   6          3HB       ALA   6  -5.351   3.865  -2.191
   54    H    HIS   7           H        HIS   7  -2.783   2.823   1.350
   55    HA   HIS   7           HA       HIS   7  -4.326   4.915   2.852
   56   1HB   HIS   7          1HB       HIS   7  -3.489   2.170   3.824
   57   2HB   HIS   7          2HB       HIS   7  -4.684   3.245   4.544
   58    HD1  HIS   7           HD1      HIS   7  -6.874   2.057   4.217
   59    HD2  HIS   7           HD2      HIS   7  -4.566   1.988   0.755
   60    HE1  HIS   7           HE1      HIS   7  -8.280   0.950   2.419
   61    HE2  HIS   7           HE2      HIS   7  -6.898   0.942   0.305
   62    H    LYS   8           H        LYS   8  -1.917   5.821   2.108
   63    HA   LYS   8           HA       LYS   8  -0.003   5.193   4.321
   64   1HB   LYS   8          1HB       LYS   8   0.442   6.682   1.716
   65   2HB   LYS   8          2HB       LYS   8   1.678   6.021   2.789
   66   1HG   LYS   8          1HG       LYS   8  -0.426   4.274   1.500
   67   2HG   LYS   8          2HG       LYS   8   1.113   4.627   0.712
   68   1HD   LYS   8          1HD       LYS   8   0.845   3.432   3.485
   69   2HD   LYS   8          2HD       LYS   8   1.165   2.500   2.023
   70   1HE   LYS   8          1HE       LYS   8   3.218   3.916   1.645
   71   2HE   LYS   8          2HE       LYS   8   2.936   4.646   3.238
   72   1HZ   LYS   8          1HZ       LYS   8   2.873   2.393   4.181
   73   2HZ   LYS   8          2HZ       LYS   8   3.279   1.751   2.662
   74   3HZ   LYS   8          3HZ       LYS   8   4.380   2.748   3.481
   75    H    ALA   9           H        ALA   9   1.400   7.762   3.681
   76    HA   ALA   9           HA       ALA   9   0.557   9.455   5.698
   77   1HB   ALA   9          1HB       ALA   9   1.824   9.863   3.003
   78   2HB   ALA   9          2HB       ALA   9   1.464  11.267   4.007
   79   3HB   ALA   9          3HB       ALA   9   2.549  10.012   4.604
   80    H    LEU  10           H        LEU  10  -0.970   8.973   2.576
   81    HA   LEU  10           HA       LEU  10  -2.563  11.342   2.450
   82   1HB   LEU  10          1HB       LEU  10  -2.267   9.874   0.555
   83   2HB   LEU  10          2HB       LEU  10  -2.925   8.504   1.448
   84    HG   LEU  10           HG       LEU  10  -5.067   9.932   1.682
   85   1HD1  LEU  10          1HD1      LEU  10  -3.564  11.409  -0.492
   86   2HD1  LEU  10          2HD1      LEU  10  -5.313  11.519  -0.293
   87   3HD1  LEU  10          3HD1      LEU  10  -4.241  12.077   0.993
   88   1HD2  LEU  10          1HD2      LEU  10  -4.613   7.929   0.120
   89   2HD2  LEU  10          2HD2      LEU  10  -5.938   9.004  -0.326
   90   3HD2  LEU  10          3HD2      LEU  10  -4.385   9.130  -1.151
   91    H    ALA  11           H        ALA  11  -3.452   8.068   3.628
   92    HA   ALA  11           HA       ALA  11  -5.287   9.337   5.602
   93   1HB   ALA  11          1HB       ALA  11  -5.979   7.442   3.354
   94   2HB   ALA  11          2HB       ALA  11  -7.004   7.580   4.782
   95   3HB   ALA  11          3HB       ALA  11  -6.734   8.985   3.752
   96   1HN   NH2  12          1HN       NH2  13  -2.763   7.939   6.058
   97   2HN   NH2  12          2HN       NH2  13  -3.113   6.491   6.873
  Start of MODEL   26
    1   1H    ACE   0          1H        ACE  14  -1.897  -9.363   2.529
    2   2H    ACE   0          2H        ACE  14  -2.050  -9.122   4.269
    3   3H    ACE   0          3H        ACE  14  -0.467  -9.013   3.499
    4    H    ILE   1           H        ILE   1   0.195  -7.016   2.779
    5    HA   ILE   1           HA       ILE   1  -0.982  -4.629   3.563
    6    HB   ILE   1           HB       ILE   1   0.899  -5.499   1.430
    7   1HG1  ILE   1          1HG1      ILE   1   0.926  -3.590   3.779
    8   2HG1  ILE   1          2HG1      ILE   1   1.763  -5.138   3.638
    9   1HG2  ILE   1          1HG2      ILE   1  -0.749  -3.075   1.207
   10   2HG2  ILE   1          2HG2      ILE   1   0.975  -2.728   1.196
   11   3HG2  ILE   1          3HG2      ILE   1   0.291  -3.833   0.006
   12   1HD1  ILE   1          1HD1      ILE   1   2.579  -3.563   1.425
   13   2HD1  ILE   1          2HD1      ILE   1   2.675  -2.529   2.852
   14   3HD1  ILE   1          3HD1      ILE   1   3.550  -4.061   2.811
   15    H    ASP   2           H        ASP   2  -0.947  -5.231   0.099
   16    HA   ASP   2           HA       ASP   2  -2.614  -4.943  -1.547
   17   1HB   ASP   2          1HB       ASP   2  -3.634  -6.701  -0.011
   18   2HB   ASP   2          2HB       ASP   2  -4.502  -5.386   0.781
   19    H    TYR   3           H        TYR   3  -4.198  -3.625   1.363
   20    HA   TYR   3           HA       TYR   3  -5.043  -1.254  -0.074
   21   1HB   TYR   3          1HB       TYR   3  -6.148  -0.729   2.000
   22   2HB   TYR   3          2HB       TYR   3  -6.279  -2.465   1.743
   23    HD1  TYR   3           HD1      TYR   3  -4.949  -4.044   3.084
   24    HD2  TYR   3           HD2      TYR   3  -4.770   0.192   3.757
   25    HE1  TYR   3           HE1      TYR   3  -3.865  -4.436   5.280
   26    HE2  TYR   3           HE2      TYR   3  -3.690  -0.199   5.951
   27    HH   TYR   3           HH       TYR   3  -3.188  -3.493   7.185
   28    H    TRP   4           H        TRP   4  -2.776  -1.654   2.700
   29    HA   TRP   4           HA       TRP   4  -1.751   0.618   3.483
   30   1HB   TRP   4          1HB       TRP   4  -0.203  -1.514   2.014
   31   2HB   TRP   4          2HB       TRP   4   0.599  -0.213   2.870
   32    HD1  TRP   4           HD1      TRP   4  -2.064  -2.932   3.664
   33    HE1  TRP   4           HE1      TRP   4  -1.667  -3.741   6.069
   34    HE3  TRP   4           HE3      TRP   4   1.807   0.089   4.964
   35    HZ2  TRP   4           HZ2      TRP   4   0.071  -3.183   8.265
   36    HZ3  TRP   4           HZ3      TRP   4   2.830  -0.059   7.221
   37    HH2  TRP   4           HH2      TRP   4   1.965  -1.697   8.873
   38    H    LEU   5           H        LEU   5  -0.867  -0.443   0.203
   39    HA   LEU   5           HA       LEU   5   0.518   1.661  -0.846
   40   1HB   LEU   5          1HB       LEU   5   0.061  -0.177  -2.223
   41   2HB   LEU   5          2HB       LEU   5  -1.663  -0.133  -1.870
   42    HG   LEU   5           HG       LEU   5  -1.769   2.056  -3.140
   43   1HD1  LEU   5          1HD1      LEU   5   1.076   1.643  -3.115
   44   2HD1  LEU   5          2HD1      LEU   5   0.512   1.649  -4.786
   45   3HD1  LEU   5          3HD1      LEU   5   0.174   3.026  -3.737
   46   1HD2  LEU   5          1HD2      LEU   5  -0.931  -0.534  -4.461
   47   2HD2  LEU   5          2HD2      LEU   5  -2.564   0.101  -4.253
   48   3HD2  LEU   5          3HD2      LEU   5  -1.460   0.864  -5.397
   49    H    ALA   6           H        ALA   6  -3.081   1.573  -0.773
   50    HA   ALA   6           HA       ALA   6  -3.188   4.429  -1.535
   51   1HB   ALA   6          1HB       ALA   6  -4.662   2.427  -2.316
   52   2HB   ALA   6          2HB       ALA   6  -5.498   2.645  -0.778
   53   3HB   ALA   6          3HB       ALA   6  -5.462   3.958  -1.956
   54    H    HIS   7           H        HIS   7  -2.662   2.917   1.357
   55    HA   HIS   7           HA       HIS   7  -4.263   4.958   2.868
   56   1HB   HIS   7          1HB       HIS   7  -3.314   2.248   3.841
   57   2HB   HIS   7          2HB       HIS   7  -4.521   3.292   4.588
   58    HD1  HIS   7           HD1      HIS   7  -6.709   2.091   4.301
   59    HD2  HIS   7           HD2      HIS   7  -4.440   1.989   0.814
   60    HE1  HIS   7           HE1      HIS   7  -8.132   0.956   2.531
   61    HE2  HIS   7           HE2      HIS   7  -6.769   0.920   0.405
   62    H    LYS   8           H        LYS   8  -1.478   5.162   1.766
   63    HA   LYS   8           HA       LYS   8   0.213   5.084   4.207
   64   1HB   LYS   8          1HB       LYS   8   0.817   5.852   1.332
   65   2HB   LYS   8          2HB       LYS   8   2.006   5.521   2.592
   66   1HG   LYS   8          1HG       LYS   8   0.579   3.241   2.744
   67   2HG   LYS   8          2HG       LYS   8   0.313   3.628   1.044
   68   1HD   LYS   8          1HD       LYS   8   2.333   2.709   0.636
   69   2HD   LYS   8          2HD       LYS   8   3.033   4.120   1.431
   70   1HE   LYS   8          1HE       LYS   8   2.832   2.919   3.631
   71   2HE   LYS   8          2HE       LYS   8   2.303   1.477   2.742
   72   1HZ   LYS   8          1HZ       LYS   8   4.779   2.960   2.066
   73   2HZ   LYS   8          2HZ       LYS   8   4.769   1.649   3.146
   74   3HZ   LYS   8          3HZ       LYS   8   4.308   1.419   1.530
   75    H    ALA   9           H        ALA   9   1.825   7.348   3.047
   76    HA   ALA   9           HA       ALA   9   0.475   9.524   4.461
   77   1HB   ALA   9          1HB       ALA   9   3.027   9.324   2.829
   78   2HB   ALA   9          2HB       ALA   9   2.576  10.723   3.804
   79   3HB   ALA   9          3HB       ALA   9   2.893   9.171   4.581
   80    H    LEU  10           H        LEU  10  -1.332   9.027   2.567
   81    HA   LEU  10           HA       LEU  10  -0.779  10.932   0.318
   82   1HB   LEU  10          1HB       LEU  10  -1.710   8.270   0.429
   83   2HB   LEU  10          2HB       LEU  10  -3.117   9.248   0.012
   84    HG   LEU  10           HG       LEU  10  -2.019   8.647  -2.050
   85   1HD1  LEU  10          1HD1      LEU  10  -2.582  11.221  -1.325
   86   2HD1  LEU  10          2HD1      LEU  10  -0.897  11.372  -1.821
   87   3HD1  LEU  10          3HD1      LEU  10  -2.096  10.739  -2.950
   88   1HD2  LEU  10          1HD2      LEU  10   0.488   9.804  -0.785
   89   2HD2  LEU  10          2HD2      LEU  10   0.185   8.092  -1.085
   90   3HD2  LEU  10          3HD2      LEU  10   0.360   9.207  -2.440
   91    H    ALA  11           H        ALA  11  -3.148   9.970   2.790
   92    HA   ALA  11           HA       ALA  11  -4.524  12.605   2.367
   93   1HB   ALA  11          1HB       ALA  11  -5.462   9.832   2.338
   94   2HB   ALA  11          2HB       ALA  11  -6.378  10.837   3.460
   95   3HB   ALA  11          3HB       ALA  11  -6.269  11.289   1.759
   96   1HN   NH2  12          1HN       NH2  13  -2.929  13.275   4.183
   97   2HN   NH2  12          2HN       NH2  13  -3.361  12.916   5.785
  Start of MODEL   27
    1   1H    ACE   0          1H        ACE  14  -0.552  -9.135   3.028
    2   2H    ACE   0          2H        ACE  14  -2.218  -9.375   2.501
    3   3H    ACE   0          3H        ACE  14  -1.856  -9.172   4.216
    4    H    ILE   1           H        ILE   1   0.110  -7.119   2.433
    5    HA   ILE   1           HA       ILE   1  -0.971  -4.735   3.456
    6    HB   ILE   1           HB       ILE   1   0.879  -5.558   1.292
    7   1HG1  ILE   1          1HG1      ILE   1   2.261  -3.787   2.509
    8   2HG1  ILE   1          2HG1      ILE   1   0.919  -3.674   3.651
    9   1HG2  ILE   1          1HG2      ILE   1  -0.733  -3.096   1.104
   10   2HG2  ILE   1          2HG2      ILE   1   1.005  -2.812   1.051
   11   3HG2  ILE   1          3HG2      ILE   1   0.250  -3.887  -0.124
   12   1HD1  ILE   1          1HD1      ILE   1   1.911  -6.407   3.009
   13   2HD1  ILE   1          2HD1      ILE   1   2.955  -5.393   4.005
   14   3HD1  ILE   1          3HD1      ILE   1   1.311  -5.757   4.535
   15    H    ASP   2           H        ASP   2  -1.022  -5.243  -0.029
   16    HA   ASP   2           HA       ASP   2  -2.702  -4.842  -1.637
   17   1HB   ASP   2          1HB       ASP   2  -3.752  -6.634  -0.198
   18   2HB   ASP   2          2HB       ASP   2  -4.524  -5.352   0.736
   19    H    TYR   3           H        TYR   3  -4.233  -3.597   1.325
   20    HA   TYR   3           HA       TYR   3  -5.021  -1.148  -0.008
   21   1HB   TYR   3          1HB       TYR   3  -6.128  -0.705   2.075
   22   2HB   TYR   3          2HB       TYR   3  -6.267  -2.429   1.765
   23    HD1  TYR   3           HD1      TYR   3  -4.593   0.160   3.776
   24    HD2  TYR   3           HD2      TYR   3  -5.091  -4.054   3.125
   25    HE1  TYR   3           HE1      TYR   3  -3.506  -0.300   5.952
   26    HE2  TYR   3           HE2      TYR   3  -4.000  -4.516   5.303
   27    HH   TYR   3           HH       TYR   3  -3.606  -3.354   7.436
   28    H    TRP   4           H        TRP   4  -2.723  -1.758   2.699
   29    HA   TRP   4           HA       TRP   4  -1.664   0.484   3.584
   30   1HB   TRP   4          1HB       TRP   4  -0.161  -1.640   2.058
   31   2HB   TRP   4          2HB       TRP   4   0.669  -0.381   2.949
   32    HD1  TRP   4           HD1      TRP   4  -2.052  -3.059   3.660
   33    HE1  TRP   4           HE1      TRP   4  -1.681  -3.945   6.040
   34    HE3  TRP   4           HE3      TRP   4   1.883  -0.162   5.060
   35    HZ2  TRP   4           HZ2      TRP   4   0.062  -3.496   8.250
   36    HZ3  TRP   4           HZ3      TRP   4   2.896  -0.407   7.311
   37    HH2  TRP   4           HH2      TRP   4   1.990  -2.073   8.910
   38    H    LEU   5           H        LEU   5  -0.886  -0.501   0.258
   39    HA   LEU   5           HA       LEU   5   0.573   1.637  -0.700
   40   1HB   LEU   5          1HB       LEU   5   0.067  -0.344  -1.974
   41   2HB   LEU   5          2HB       LEU   5  -1.661  -0.005  -1.918
   42    HG   LEU   5           HG       LEU   5  -1.210   2.108  -3.212
   43   1HD1  LEU   5          1HD1      LEU   5   1.542   1.070  -2.874
   44   2HD1  LEU   5          2HD1      LEU   5   1.152   1.632  -4.500
   45   3HD1  LEU   5          3HD1      LEU   5   0.988   2.725  -3.125
   46   1HD2  LEU   5          1HD2      LEU   5  -1.415  -0.557  -4.061
   47   2HD2  LEU   5          2HD2      LEU   5  -1.707   0.878  -5.044
   48   3HD2  LEU   5          3HD2      LEU   5  -0.114   0.121  -5.039
   49    H    ALA   6           H        ALA   6  -3.018   1.470  -0.682
   50    HA   ALA   6           HA       ALA   6  -3.194   4.316  -1.467
   51   1HB   ALA   6          1HB       ALA   6  -5.096   2.013  -1.029
   52   2HB   ALA   6          2HB       ALA   6  -5.697   3.651  -1.286
   53   3HB   ALA   6          3HB       ALA   6  -4.728   2.862  -2.531
   54    H    HIS   7           H        HIS   7  -2.771   2.737   1.461
   55    HA   HIS   7           HA       HIS   7  -4.391   4.799   2.920
   56   1HB   HIS   7          1HB       HIS   7  -3.476   2.072   3.882
   57   2HB   HIS   7          2HB       HIS   7  -4.663   3.124   4.647
   58    HD1  HIS   7           HD1      HIS   7  -6.863   1.950   4.334
   59    HD2  HIS   7           HD2      HIS   7  -4.596   1.910   0.846
   60    HE1  HIS   7           HE1      HIS   7  -8.296   0.881   2.534
   61    HE2  HIS   7           HE2      HIS   7  -6.943   0.902   0.405
   62    H    LYS   8           H        LYS   8  -1.739   2.649   3.984
   63    HA   LYS   8           HA       LYS   8   0.256   3.166   5.125
   64   1HB   LYS   8          1HB       LYS   8  -0.074   5.571   3.302
   65   2HB   LYS   8          2HB       LYS   8   1.422   5.138   4.128
   66   1HG   LYS   8          1HG       LYS   8   0.676   2.766   2.903
   67   2HG   LYS   8          2HG       LYS   8   0.241   3.991   1.708
   68   1HD   LYS   8          1HD       LYS   8   2.581   4.986   2.145
   69   2HD   LYS   8          2HD       LYS   8   2.947   3.451   2.934
   70   1HE   LYS   8          1HE       LYS   8   2.670   2.218   0.930
   71   2HE   LYS   8          2HE       LYS   8   1.781   3.537   0.143
   72   1HZ   LYS   8          1HZ       LYS   8   4.428   4.184   1.165
   73   2HZ   LYS   8          2HZ       LYS   8   4.388   3.169  -0.197
   74   3HZ   LYS   8          3HZ       LYS   8   3.660   4.700  -0.260
   75    H    ALA   9           H        ALA   9   1.213   4.798   6.676
   76    HA   ALA   9           HA       ALA   9  -0.559   5.645   8.669
   77   1HB   ALA   9          1HB       ALA   9   2.140   6.700   7.781
   78   2HB   ALA   9          2HB       ALA   9   1.381   7.150   9.308
   79   3HB   ALA   9          3HB       ALA   9   1.828   5.472   9.006
   80    H    LEU  10           H        LEU  10  -2.388   6.730   7.690
   81    HA   LEU  10           HA       LEU  10  -1.782   9.504   6.711
   82   1HB   LEU  10          1HB       LEU  10  -2.569   8.119   4.898
   83   2HB   LEU  10          2HB       LEU  10  -3.876   7.472   5.890
   84    HG   LEU  10           HG       LEU  10  -4.086  10.315   5.937
   85   1HD1  LEU  10          1HD1      LEU  10  -3.278   9.149   3.327
   86   2HD1  LEU  10          2HD1      LEU  10  -4.659  10.247   3.291
   87   3HD1  LEU  10          3HD1      LEU  10  -3.108  10.800   3.924
   88   1HD2  LEU  10          1HD2      LEU  10  -5.662   7.956   4.989
   89   2HD2  LEU  10          2HD2      LEU  10  -6.087   9.180   6.186
   90   3HD2  LEU  10          3HD2      LEU  10  -6.183   9.558   4.465
   91    H    ALA  11           H        ALA  11  -2.413  10.910   8.307
   92    HA   ALA  11           HA       ALA  11  -3.687  11.852  10.066
   93   1HB   ALA  11          1HB       ALA  11  -5.724  10.509   8.268
   94   2HB   ALA  11          2HB       ALA  11  -6.178  11.586   9.588
   95   3HB   ALA  11          3HB       ALA  11  -5.218  12.198   8.241
   96   1HN   NH2  12          1HN       NH2  13  -2.532   9.856  11.334
   97   2HN   NH2  12          2HN       NH2  13  -3.609   8.818  12.137
  Start of MODEL   28
    1   1H    ACE   0          1H        ACE  14  -1.910  -9.149   4.213
    2   2H    ACE   0          2H        ACE  14  -0.411  -9.048   3.291
    3   3H    ACE   0          3H        ACE  14  -1.932  -9.387   2.466
    4    H    ILE   1           H        ILE   1   0.235  -7.016   2.736
    5    HA   ILE   1           HA       ILE   1  -0.967  -4.657   3.546
    6    HB   ILE   1           HB       ILE   1   0.954  -5.491   1.450
    7   1HG1  ILE   1          1HG1      ILE   1   2.254  -3.640   2.626
    8   2HG1  ILE   1          2HG1      ILE   1   0.878  -3.502   3.724
    9   1HG2  ILE   1          1HG2      ILE   1  -0.736  -3.092   1.139
   10   2HG2  ILE   1          2HG2      ILE   1   0.994  -2.758   1.098
   11   3HG2  ILE   1          3HG2      ILE   1   0.289  -3.901  -0.043
   12   1HD1  ILE   1          1HD1      ILE   1   1.967  -6.236   3.246
   13   2HD1  ILE   1          2HD1      ILE   1   2.937  -5.143   4.234
   14   3HD1  ILE   1          3HD1      ILE   1   1.286  -5.536   4.716
   15    H    ASP   2           H        ASP   2  -0.945  -5.293   0.081
   16    HA   ASP   2           HA       ASP   2  -2.609  -5.001  -1.566
   17   1HB   ASP   2          1HB       ASP   2  -4.456  -5.464   0.795
   18   2HB   ASP   2          2HB       ASP   2  -4.818  -5.763  -0.906
   19    H    TYR   3           H        TYR   3  -4.242  -3.681   1.313
   20    HA   TYR   3           HA       TYR   3  -5.051  -1.312  -0.146
   21   1HB   TYR   3          1HB       TYR   3  -6.195  -0.780   1.914
   22   2HB   TYR   3          2HB       TYR   3  -6.343  -2.510   1.632
   23    HD1  TYR   3           HD1      TYR   3  -5.075  -4.125   2.985
   24    HD2  TYR   3           HD2      TYR   3  -4.828   0.100   3.704
   25    HE1  TYR   3           HE1      TYR   3  -4.039  -4.558   5.196
   26    HE2  TYR   3           HE2      TYR   3  -3.791  -0.332   5.911
   27    HH   TYR   3           HH       TYR   3  -2.712  -1.967   7.143
   28    H    TRP   4           H        TRP   4  -2.833  -1.729   2.665
   29    HA   TRP   4           HA       TRP   4  -1.834   0.551   3.475
   30   1HB   TRP   4          1HB       TRP   4  -0.250  -1.580   2.044
   31   2HB   TRP   4          2HB       TRP   4   0.532  -0.272   2.910
   32    HD1  TRP   4           HD1      TRP   4  -2.117  -3.010   3.641
   33    HE1  TRP   4           HE1      TRP   4  -1.787  -3.802   6.062
   34    HE3  TRP   4           HE3      TRP   4   1.661   0.083   5.057
   35    HZ2  TRP   4           HZ2      TRP   4  -0.134  -3.207   8.308
   36    HZ3  TRP   4           HZ3      TRP   4   2.609  -0.044   7.346
   37    HH2  TRP   4           HH2      TRP   4   1.714  -1.688   8.975
   38    H    LEU   5           H        LEU   5  -0.928  -0.500   0.195
   39    HA   LEU   5           HA       LEU   5   0.497   1.574  -0.842
   40   1HB   LEU   5          1HB       LEU   5  -0.011  -0.195  -2.267
   41   2HB   LEU   5          2HB       LEU   5  -1.719  -0.175  -1.847
   42    HG   LEU   5           HG       LEU   5  -1.897   2.034  -3.073
   43   1HD1  LEU   5          1HD1      LEU   5   0.920   1.234  -3.855
   44   2HD1  LEU   5          2HD1      LEU   5  -0.038   2.406  -4.760
   45   3HD1  LEU   5          3HD1      LEU   5   0.408   2.737  -3.086
   46   1HD2  LEU   5          1HD2      LEU   5  -2.357  -0.365  -3.981
   47   2HD2  LEU   5          2HD2      LEU   5  -2.227   0.955  -5.144
   48   3HD2  LEU   5          3HD2      LEU   5  -0.866  -0.138  -4.894
   49    H    ALA   6           H        ALA   6  -3.103   1.602  -0.767
   50    HA   ALA   6           HA       ALA   6  -3.115   4.482  -1.442
   51   1HB   ALA   6          1HB       ALA   6  -5.183   2.312  -1.051
   52   2HB   ALA   6          2HB       ALA   6  -5.634   3.990  -1.347
   53   3HB   ALA   6          3HB       ALA   6  -4.708   3.100  -2.556
   54    H    HIS   7           H        HIS   7  -2.597   2.921   1.406
   55    HA   HIS   7           HA       HIS   7  -4.203   4.924   2.966
   56   1HB   HIS   7          1HB       HIS   7  -3.273   2.188   3.880
   57   2HB   HIS   7          2HB       HIS   7  -4.484   3.217   4.639
   58    HD1  HIS   7           HD1      HIS   7  -6.673   2.034   4.305
   59    HD2  HIS   7           HD2      HIS   7  -4.368   1.992   0.841
   60    HE1  HIS   7           HE1      HIS   7  -8.079   0.931   2.501
   61    HE2  HIS   7           HE2      HIS   7  -6.693   0.930   0.390
   62    H    LYS   8           H        LYS   8  -1.112   3.221   2.647
   63    HA   LYS   8           HA       LYS   8   0.061   4.681   4.929
   64   1HB   LYS   8          1HB       LYS   8   2.006   3.276   4.406
   65   2HB   LYS   8          2HB       LYS   8   0.544   2.288   4.404
   66   1HG   LYS   8          1HG       LYS   8   1.198   1.608   2.346
   67   2HG   LYS   8          2HG       LYS   8   0.672   3.199   1.793
   68   1HD   LYS   8          1HD       LYS   8   2.805   3.551   1.144
   69   2HD   LYS   8          2HD       LYS   8   3.212   3.657   2.857
   70   1HE   LYS   8          1HE       LYS   8   3.045   0.973   1.475
   71   2HE   LYS   8          2HE       LYS   8   4.537   1.935   1.443
   72   1HZ   LYS   8          1HZ       LYS   8   3.084   1.550   3.977
   73   2HZ   LYS   8          2HZ       LYS   8   4.127   0.332   3.416
   74   3HZ   LYS   8          3HZ       LYS   8   4.727   1.891   3.728
   75    H    ALA   9           H        ALA   9  -0.874   6.047   2.366
   76    HA   ALA   9           HA       ALA   9   1.656   7.044   1.195
   77   1HB   ALA   9          1HB       ALA   9  -0.423   6.486  -0.115
   78   2HB   ALA   9          2HB       ALA   9  -1.234   7.827   0.693
   79   3HB   ALA   9          3HB       ALA   9   0.141   8.138  -0.366
   80    H    LEU  10           H        LEU  10  -0.452   7.832   3.767
   81    HA   LEU  10           HA       LEU  10   0.581  10.649   3.828
   82   1HB   LEU  10          1HB       LEU  10  -1.889  10.276   3.491
   83   2HB   LEU  10          2HB       LEU  10  -1.934   9.484   5.066
   84    HG   LEU  10           HG       LEU  10  -2.562  11.951   5.068
   85   1HD1  LEU  10          1HD1      LEU  10  -1.204  10.415   6.915
   86   2HD1  LEU  10          2HD1      LEU  10  -0.182  11.847   6.790
   87   3HD1  LEU  10          3HD1      LEU  10  -1.882  12.012   7.230
   88   1HD2  LEU  10          1HD2      LEU  10  -0.659  12.473   3.406
   89   2HD2  LEU  10          2HD2      LEU  10  -0.869  13.591   4.754
   90   3HD2  LEU  10          3HD2      LEU  10   0.418  12.386   4.801
   91    H    ALA  11           H        ALA  11  -0.130   7.736   5.735
   92    HA   ALA  11           HA       ALA  11   1.869   8.642   7.753
   93   1HB   ALA  11          1HB       ALA  11  -1.055   8.390   8.036
   94   2HB   ALA  11          2HB       ALA  11  -0.142   7.562   9.296
   95   3HB   ALA  11          3HB       ALA  11   0.093   9.289   9.028
   96   1HN   NH2  12          1HN       NH2  13   2.992   6.837   8.692
   97   2HN   NH2  12          2HN       NH2  13   2.680   5.222   8.271
  Start of MODEL   29
    1   1H    ACE   0          1H        ACE  14  -1.202  -9.333   3.949
    2   2H    ACE   0          2H        ACE  14  -0.512  -9.364   2.326
    3   3H    ACE   0          3H        ACE  14  -2.244  -9.607   2.552
    4    H    ILE   1           H        ILE   1   0.316  -7.235   2.386
    5    HA   ILE   1           HA       ILE   1  -0.832  -4.909   3.347
    6    HB   ILE   1           HB       ILE   1   0.989  -5.670   1.140
    7   1HG1  ILE   1          1HG1      ILE   1   0.994  -3.740   3.470
    8   2HG1  ILE   1          2HG1      ILE   1   1.887  -5.256   3.321
    9   1HG2  ILE   1          1HG2      ILE   1  -0.727  -3.269   0.957
   10   2HG2  ILE   1          2HG2      ILE   1   0.991  -2.923   0.830
   11   3HG2  ILE   1          3HG2      ILE   1   0.237  -4.053  -0.289
   12   1HD1  ILE   1          1HD1      ILE   1   2.864  -4.018   1.162
   13   2HD1  ILE   1          2HD1      ILE   1   2.452  -2.589   2.110
   14   3HD1  ILE   1          3HD1      ILE   1   3.570  -3.788   2.762
   15    H    ASP   2           H        ASP   2  -1.003  -5.430  -0.139
   16    HA   ASP   2           HA       ASP   2  -2.751  -5.065  -1.683
   17   1HB   ASP   2          1HB       ASP   2  -3.871  -6.258   0.754
   18   2HB   ASP   2          2HB       ASP   2  -5.058  -5.341  -0.173
   19    H    TYR   3           H        TYR   3  -4.233  -3.831   1.306
   20    HA   TYR   3           HA       TYR   3  -5.097  -1.409  -0.024
   21   1HB   TYR   3          1HB       TYR   3  -6.116  -0.945   2.125
   22   2HB   TYR   3          2HB       TYR   3  -6.304  -2.659   1.771
   23    HD1  TYR   3           HD1      TYR   3  -4.514  -0.168   3.816
   24    HD2  TYR   3           HD2      TYR   3  -5.101  -4.350   3.031
   25    HE1  TYR   3           HE1      TYR   3  -3.384  -0.726   5.950
   26    HE2  TYR   3           HE2      TYR   3  -3.966  -4.908   5.164
   27    HH   TYR   3           HH       TYR   3  -3.611  -3.017   7.596
   28    H    TRP   4           H        TRP   4  -2.636  -2.029   2.507
   29    HA   TRP   4           HA       TRP   4  -1.674   0.305   3.393
   30   1HB   TRP   4          1HB       TRP   4  -0.132  -1.820   1.911
   31   2HB   TRP   4          2HB       TRP   4   0.670  -0.521   2.766
   32    HD1  TRP   4           HD1      TRP   4  -1.950  -3.279   3.550
   33    HE1  TRP   4           HE1      TRP   4  -1.516  -4.106   5.942
   34    HE3  TRP   4           HE3      TRP   4   1.846  -0.169   4.866
   35    HZ2  TRP   4           HZ2      TRP   4   0.210  -3.528   8.130
   36    HZ3  TRP   4           HZ3      TRP   4   2.881  -0.317   7.120
   37    HH2  TRP   4           HH2      TRP   4   2.066  -1.997   8.756
   38    H    LEU   5           H        LEU   5  -1.205  -0.733   0.026
   39    HA   LEU   5           HA       LEU   5   0.334   1.177  -1.156
   40   1HB   LEU   5          1HB       LEU   5  -0.600  -0.411  -2.570
   41   2HB   LEU   5          2HB       LEU   5  -2.205  -0.241  -1.866
   42    HG   LEU   5           HG       LEU   5  -2.350   2.032  -2.953
   43   1HD1  LEU   5          1HD1      LEU   5   0.366   1.703  -3.315
   44   2HD1  LEU   5          2HD1      LEU   5  -0.273   1.328  -4.916
   45   3HD1  LEU   5          3HD1      LEU   5  -0.629   2.884  -4.166
   46   1HD2  LEU   5          1HD2      LEU   5  -3.042  -0.367  -3.903
   47   2HD2  LEU   5          2HD2      LEU   5  -3.217   1.088  -4.884
   48   3HD2  LEU   5          3HD2      LEU   5  -1.825   0.030  -5.115
   49    H    ALA   6           H        ALA   6  -3.156   1.652  -0.469
   50    HA   ALA   6           HA       ALA   6  -2.891   4.554  -1.000
   51   1HB   ALA   6          1HB       ALA   6  -5.218   2.771  -0.200
   52   2HB   ALA   6          2HB       ALA   6  -5.359   4.461  -0.682
   53   3HB   ALA   6          3HB       ALA   6  -4.810   3.255  -1.845
   54    H    HIS   7           H        HIS   7  -5.187   4.666   1.170
   55    HA   HIS   7           HA       HIS   7  -5.192   5.678   3.314
   56   1HB   HIS   7          1HB       HIS   7  -3.602   3.292   4.193
   57   2HB   HIS   7          2HB       HIS   7  -5.091   3.944   4.850
   58    HD1  HIS   7           HD1      HIS   7  -7.127   2.614   4.286
   59    HD2  HIS   7           HD2      HIS   7  -4.113   2.084   1.458
   60    HE1  HIS   7           HE1      HIS   7  -7.979   0.887   2.633
   61    HE2  HIS   7           HE2      HIS   7  -6.161   0.577   0.899
   62    H    LYS   8           H        LYS   8  -2.076   4.059   3.950
   63    HA   LYS   8           HA       LYS   8  -0.077   5.008   4.751
   64   1HB   LYS   8          1HB       LYS   8  -0.865   6.782   2.421
   65   2HB   LYS   8          2HB       LYS   8   0.752   6.726   3.125
   66   1HG   LYS   8          1HG       LYS   8  -0.276   4.061   2.519
   67   2HG   LYS   8          2HG       LYS   8  -0.183   5.085   1.086
   68   1HD   LYS   8          1HD       LYS   8   1.951   3.989   1.316
   69   2HD   LYS   8          2HD       LYS   8   2.178   5.676   1.779
   70   1HE   LYS   8          1HE       LYS   8   3.265   4.116   3.400
   71   2HE   LYS   8          2HE       LYS   8   1.966   5.049   4.169
   72   1HZ   LYS   8          1HZ       LYS   8   1.280   2.533   2.830
   73   2HZ   LYS   8          2HZ       LYS   8   2.021   2.448   4.356
   74   3HZ   LYS   8          3HZ       LYS   8   0.548   3.274   4.168
   75    H    ALA   9           H        ALA   9   0.098   8.088   4.139
   76    HA   ALA   9           HA       ALA   9  -0.006   9.191   6.634
   77   1HB   ALA   9          1HB       ALA   9  -0.780  10.257   3.922
   78   2HB   ALA   9          2HB       ALA   9  -0.772  11.310   5.338
   79   3HB   ALA   9          3HB       ALA   9   0.716  10.517   4.820
   80    H    LEU  10           H        LEU  10  -2.820   8.299   4.707
   81    HA   LEU  10           HA       LEU  10  -4.918   9.761   5.736
   82   1HB   LEU  10          1HB       LEU  10  -4.467   6.956   4.893
   83   2HB   LEU  10          2HB       LEU  10  -5.945   7.240   5.808
   84    HG   LEU  10           HG       LEU  10  -6.382   7.524   3.413
   85   1HD1  LEU  10          1HD1      LEU  10  -7.030   9.313   5.425
   86   2HD1  LEU  10          2HD1      LEU  10  -6.407  10.362   4.152
   87   3HD1  LEU  10          3HD1      LEU  10  -7.757   9.277   3.818
   88   1HD2  LEU  10          1HD2      LEU  10  -3.991   9.330   3.643
   89   2HD2  LEU  10          2HD2      LEU  10  -4.363   8.131   2.406
   90   3HD2  LEU  10          3HD2      LEU  10  -5.217   9.674   2.423
   91    H    ALA  11           H        ALA  11  -3.753   6.744   7.301
   92    HA   ALA  11           HA       ALA  11  -3.995   6.029   9.549
   93   1HB   ALA  11          1HB       ALA  11  -2.222   7.827   9.523
   94   2HB   ALA  11          2HB       ALA  11  -3.470   8.987   9.981
   95   3HB   ALA  11          3HB       ALA  11  -3.050   7.666  11.072
   96   1HN   NH2  12          1HN       NH2  13  -6.561   6.305   8.566
   97   2HN   NH2  12          2HN       NH2  13  -7.564   7.105   9.678
  Start of MODEL   30
    1   1H    ACE   0          1H        ACE  14  -2.041  -9.492   2.632
    2   2H    ACE   0          2H        ACE  14  -1.682  -9.176   4.330
    3   3H    ACE   0          3H        ACE  14  -0.388  -9.131   3.131
    4    H    ILE   1           H        ILE   1   0.246  -7.040   2.860
    5    HA   ILE   1           HA       ILE   1  -1.063  -4.713   3.586
    6    HB   ILE   1           HB       ILE   1   0.971  -5.493   1.565
    7   1HG1  ILE   1          1HG1      ILE   1   0.768  -3.570   3.895
    8   2HG1  ILE   1          2HG1      ILE   1   1.676  -5.082   3.822
    9   1HG2  ILE   1          1HG2      ILE   1  -0.763  -3.136   1.234
   10   2HG2  ILE   1          2HG2      ILE   1   0.945  -2.727   1.308
   11   3HG2  ILE   1          3HG2      ILE   1   0.365  -3.863   0.095
   12   1HD1  ILE   1          1HD1      ILE   1   2.237  -2.656   2.096
   13   2HD1  ILE   1          2HD1      ILE   1   3.126  -3.069   3.562
   14   3HD1  ILE   1          3HD1      ILE   1   3.187  -4.140   2.162
   15    H    ASP   2           H        ASP   2  -0.833  -5.297   0.123
   16    HA   ASP   2           HA       ASP   2  -2.427  -5.059  -1.603
   17   1HB   ASP   2          1HB       ASP   2  -4.416  -5.565   0.626
   18   2HB   ASP   2          2HB       ASP   2  -4.604  -5.946  -1.086
   19    H    TYR   3           H        TYR   3  -4.202  -3.803   1.226
   20    HA   TYR   3           HA       TYR   3  -5.041  -1.461  -0.260
   21   1HB   TYR   3          1HB       TYR   3  -6.260  -0.952   1.765
   22   2HB   TYR   3          2HB       TYR   3  -6.362  -2.684   1.472
   23    HD1  TYR   3           HD1      TYR   3  -4.917  -0.049   3.585
   24    HD2  TYR   3           HD2      TYR   3  -5.168  -4.280   2.889
   25    HE1  TYR   3           HE1      TYR   3  -3.961  -0.474   5.831
   26    HE2  TYR   3           HE2      TYR   3  -4.208  -4.704   5.136
   27    HH   TYR   3           HH       TYR   3  -2.973  -2.085   7.131
   28    H    TRP   4           H        TRP   4  -2.930  -1.785   2.637
   29    HA   TRP   4           HA       TRP   4  -2.015   0.508   3.479
   30   1HB   TRP   4          1HB       TRP   4  -0.330  -1.571   2.092
   31   2HB   TRP   4          2HB       TRP   4   0.388  -0.251   2.992
   32    HD1  TRP   4           HD1      TRP   4  -2.224  -3.057   3.626
   33    HE1  TRP   4           HE1      TRP   4  -1.944  -3.855   6.052
   34    HE3  TRP   4           HE3      TRP   4   1.443   0.106   5.163
   35    HZ2  TRP   4           HZ2      TRP   4  -0.370  -3.234   8.350
   36    HZ3  TRP   4           HZ3      TRP   4   2.328  -0.007   7.479
   37    HH2  TRP   4           HH2      TRP   4   1.423  -1.679   9.075
   38    H    LEU   5           H        LEU   5  -0.985  -0.494   0.222
   39    HA   LEU   5           HA       LEU   5   0.445   1.587  -0.767
   40   1HB   LEU   5          1HB       LEU   5  -0.028  -0.144  -2.236
   41   2HB   LEU   5          2HB       LEU   5  -1.736  -0.169  -1.816
   42    HG   LEU   5           HG       LEU   5  -1.957   2.056  -3.016
   43   1HD1  LEU   5          1HD1      LEU   5   0.815   1.282  -3.981
   44   2HD1  LEU   5          2HD1      LEU   5  -0.158   2.603  -4.626
   45   3HD1  LEU   5          3HD1      LEU   5   0.432   2.672  -2.965
   46   1HD2  LEU   5          1HD2      LEU   5  -2.267  -0.429  -3.923
   47   2HD2  LEU   5          2HD2      LEU   5  -2.407   0.954  -5.008
   48   3HD2  LEU   5          3HD2      LEU   5  -0.908   0.026  -4.952
   49    H    ALA   6           H        ALA   6  -3.158   1.648  -0.685
   50    HA   ALA   6           HA       ALA   6  -3.145   4.521  -1.393
   51   1HB   ALA   6          1HB       ALA   6  -4.726   2.474  -2.076
   52   2HB   ALA   6          2HB       ALA   6  -5.600   2.997  -0.635
   53   3HB   ALA   6          3HB       ALA   6  -5.348   4.121  -1.971
   54    H    HIS   7           H        HIS   7  -2.386   3.204   1.414
   55    HA   HIS   7           HA       HIS   7  -4.068   5.106   3.018
   56   1HB   HIS   7          1HB       HIS   7  -2.932   2.473   3.991
   57   2HB   HIS   7          2HB       HIS   7  -4.209   3.436   4.727
   58    HD1  HIS   7           HD1      HIS   7  -6.308   2.082   4.488
   59    HD2  HIS   7           HD2      HIS   7  -4.049   2.031   0.992
   60    HE1  HIS   7           HE1      HIS   7  -7.652   0.786   2.767
   61    HE2  HIS   7           HE2      HIS   7  -6.294   0.773   0.636
   62    H    LYS   8           H        LYS   8  -0.910   3.591   2.523
   63    HA   LYS   8           HA       LYS   8   0.312   5.121   4.729
   64   1HB   LYS   8          1HB       LYS   8   2.309   3.855   4.070
   65   2HB   LYS   8          2HB       LYS   8   0.922   2.767   4.150
   66   1HG   LYS   8          1HG       LYS   8   0.684   2.728   1.781
   67   2HG   LYS   8          2HG       LYS   8   1.760   4.111   1.575
   68   1HD   LYS   8          1HD       LYS   8   2.847   1.685   2.943
   69   2HD   LYS   8          2HD       LYS   8   2.632   1.623   1.192
   70   1HE   LYS   8          1HE       LYS   8   3.825   4.030   1.358
   71   2HE   LYS   8          2HE       LYS   8   4.524   3.273   2.803
   72   1HZ   LYS   8          1HZ       LYS   8   4.841   1.252   1.294
   73   2HZ   LYS   8          2HZ       LYS   8   4.627   2.335   0.002
   74   3HZ   LYS   8          3HZ       LYS   8   5.909   2.558   1.089
   75    H    ALA   9           H        ALA   9  -0.861   6.312   2.126
   76    HA   ALA   9           HA       ALA   9   1.523   7.589   0.920
   77   1HB   ALA   9          1HB       ALA   9  -1.442   7.462   0.409
   78   2HB   ALA   9          2HB       ALA   9  -0.473   8.707  -0.380
   79   3HB   ALA   9          3HB       ALA   9  -0.116   7.003  -0.659
   80    H    LEU  10           H        LEU  10  -1.020   8.274   3.220
   81    HA   LEU  10           HA       LEU  10  -0.391  11.179   3.252
   82   1HB   LEU  10          1HB       LEU  10  -2.700   9.789   3.420
   83   2HB   LEU  10          2HB       LEU  10  -2.311   9.894   5.137
   84    HG   LEU  10           HG       LEU  10  -3.631  11.830   4.619
   85   1HD1  LEU  10          1HD1      LEU  10  -0.695  12.598   4.611
   86   2HD1  LEU  10          2HD1      LEU  10  -2.032  13.665   5.043
   87   3HD1  LEU  10          3HD1      LEU  10  -1.665  12.261   6.045
   88   1HD2  LEU  10          1HD2      LEU  10  -2.121  11.681   2.111
   89   2HD2  LEU  10          2HD2      LEU  10  -3.702  12.395   2.425
   90   3HD2  LEU  10          3HD2      LEU  10  -2.236  13.324   2.742
   91    H    ALA  11           H        ALA  11   0.845   8.414   4.647
   92    HA   ALA  11           HA       ALA  11   2.331   8.119   6.467
   93   1HB   ALA  11          1HB       ALA  11   2.391  10.851   5.671
   94   2HB   ALA  11          2HB       ALA  11   2.389  10.829   7.434
   95   3HB   ALA  11          3HB       ALA  11   3.638   9.959   6.544
   96   1HN   NH2  12          1HN       NH2  13   1.632   7.268   8.447
   97   2HN   NH2  12          2HN       NH2  13   0.406   7.926   9.419
  Start of MODEL   31
    1   1H    ACE   0          1H        ACE  14  -0.411  -9.173   2.277
    2   2H    ACE   0          2H        ACE  14  -2.061  -9.508   2.802
    3   3H    ACE   0          3H        ACE  14  -0.821  -9.117   3.992
    4    H    ILE   1           H        ILE   1   0.395  -6.916   2.767
    5    HA   ILE   1           HA       ILE   1  -1.081  -4.727   3.585
    6    HB   ILE   1           HB       ILE   1   1.112  -5.277   1.683
    7   1HG1  ILE   1          1HG1      ILE   1   2.068  -3.322   3.015
    8   2HG1  ILE   1          2HG1      ILE   1   0.575  -3.363   3.958
    9   1HG2  ILE   1          1HG2      ILE   1  -0.758  -3.030   1.221
   10   2HG2  ILE   1          2HG2      ILE   1   0.936  -2.559   1.345
   11   3HG2  ILE   1          3HG2      ILE   1   0.434  -3.738   0.135
   12   1HD1  ILE   1          1HD1      ILE   1   1.011  -5.758   4.485
   13   2HD1  ILE   1          2HD1      ILE   1   2.545  -5.645   3.622
   14   3HD1  ILE   1          3HD1      ILE   1   2.286  -4.695   5.085
   15    H    ASP   2           H        ASP   2  -0.705  -5.207   0.109
   16    HA   ASP   2           HA       ASP   2  -2.219  -4.939  -1.674
   17   1HB   ASP   2          1HB       ASP   2  -3.677  -6.196   0.589
   18   2HB   ASP   2          2HB       ASP   2  -4.685  -5.521  -0.692
   19    H    TYR   3           H        TYR   3  -4.234  -3.894   1.082
   20    HA   TYR   3           HA       TYR   3  -5.069  -1.544  -0.396
   21   1HB   TYR   3          1HB       TYR   3  -6.386  -1.089   1.616
   22   2HB   TYR   3          2HB       TYR   3  -6.518  -2.785   1.167
   23    HD1  TYR   3           HD1      TYR   3  -5.379  -4.531   2.482
   24    HD2  TYR   3           HD2      TYR   3  -5.225  -0.391   3.613
   25    HE1  TYR   3           HE1      TYR   3  -4.590  -5.174   4.743
   26    HE2  TYR   3           HE2      TYR   3  -4.442  -1.034   5.873
   27    HH   TYR   3           HH       TYR   3  -4.511  -2.968   7.352
   28    H    TRP   4           H        TRP   4  -3.149  -1.884   2.638
   29    HA   TRP   4           HA       TRP   4  -2.348   0.458   3.532
   30   1HB   TRP   4          1HB       TRP   4  -0.496  -1.590   2.311
   31   2HB   TRP   4          2HB       TRP   4   0.083  -0.267   3.300
   32    HD1  TRP   4           HD1      TRP   4  -2.428  -3.205   3.590
   33    HE1  TRP   4           HE1      TRP   4  -2.366  -4.051   6.017
   34    HE3  TRP   4           HE3      TRP   4   0.828   0.148   5.601
   35    HZ2  TRP   4           HZ2      TRP   4  -1.109  -3.395   8.485
   36    HZ3  TRP   4           HZ3      TRP   4   1.448   0.023   8.001
   37    HH2  TRP   4           HH2      TRP   4   0.480  -1.747   9.447
   38    H    LEU   5           H        LEU   5  -1.151  -0.627   0.372
   39    HA   LEU   5           HA       LEU   5   0.387   1.374  -0.602
   40   1HB   LEU   5          1HB       LEU   5  -0.513  -0.677  -1.730
   41   2HB   LEU   5          2HB       LEU   5  -2.032   0.160  -1.994
   42    HG   LEU   5           HG       LEU   5  -1.190   0.920  -3.942
   43   1HD1  LEU   5          1HD1      LEU   5   0.802   2.301  -2.128
   44   2HD1  LEU   5          2HD1      LEU   5   0.754   2.567  -3.869
   45   3HD1  LEU   5          3HD1      LEU   5  -0.640   2.989  -2.874
   46   1HD2  LEU   5          1HD2      LEU   5   1.343  -0.339  -2.896
   47   2HD2  LEU   5          2HD2      LEU   5   0.264  -0.930  -4.158
   48   3HD2  LEU   5          3HD2      LEU   5   1.294   0.469  -4.463
   49    H    ALA   6           H        ALA   6  -3.204   1.572  -0.516
   50    HA   ALA   6           HA       ALA   6  -3.115   4.413  -1.339
   51   1HB   ALA   6          1HB       ALA   6  -4.862   2.211  -1.576
   52   2HB   ALA   6          2HB       ALA   6  -5.706   3.389  -0.570
   53   3HB   ALA   6          3HB       ALA   6  -5.130   3.850  -2.172
   54    H    HIS   7           H        HIS   7  -2.226   3.397   1.495
   55    HA   HIS   7           HA       HIS   7  -3.912   5.374   2.996
   56   1HB   HIS   7          1HB       HIS   7  -2.865   2.857   4.285
   57   2HB   HIS   7          2HB       HIS   7  -4.237   3.848   4.765
   58    HD1  HIS   7           HD1      HIS   7  -6.332   2.505   4.404
   59    HD2  HIS   7           HD2      HIS   7  -3.569   1.923   1.352
   60    HE1  HIS   7           HE1      HIS   7  -7.415   0.923   2.731
   61    HE2  HIS   7           HE2      HIS   7  -5.742   0.577   0.869
   62    H    LYS   8           H        LYS   8  -0.941   3.380   3.221
   63    HA   LYS   8           HA       LYS   8   0.448   4.900   5.146
   64   1HB   LYS   8          1HB       LYS   8   2.454   3.871   4.043
   65   2HB   LYS   8          2HB       LYS   8   1.155   2.713   4.327
   66   1HG   LYS   8          1HG       LYS   8   0.389   3.024   1.984
   67   2HG   LYS   8          2HG       LYS   8   1.735   4.129   1.708
   68   1HD   LYS   8          1HD       LYS   8   2.530   1.551   2.887
   69   2HD   LYS   8          2HD       LYS   8   1.831   1.417   1.274
   70   1HE   LYS   8          1HE       LYS   8   3.474   3.559   0.904
   71   2HE   LYS   8          2HE       LYS   8   4.397   2.643   2.112
   72   1HZ   LYS   8          1HZ       LYS   8   3.136   1.086   0.001
   73   2HZ   LYS   8          2HZ       LYS   8   4.443   2.060  -0.481
   74   3HZ   LYS   8          3HZ       LYS   8   4.653   0.890   0.734
   75    H    ALA   9           H        ALA   9   2.818   5.778   3.954
   76    HA   ALA   9           HA       ALA   9   2.475   8.449   3.372
   77   1HB   ALA   9          1HB       ALA   9   4.447   6.338   2.693
   78   2HB   ALA   9          2HB       ALA   9   4.569   7.824   1.752
   79   3HB   ALA   9          3HB       ALA   9   4.693   7.881   3.510
   80    H    LEU  10           H        LEU  10   3.145   6.189   0.683
   81    HA   LEU  10           HA       LEU  10   2.355   6.195  -1.544
   82   1HB   LEU  10          1HB       LEU  10   0.279   5.670  -0.355
   83   2HB   LEU  10          2HB       LEU  10  -0.008   7.383  -0.053
   84    HG   LEU  10           HG       LEU  10   0.247   7.501  -2.713
   85   1HD1  LEU  10          1HD1      LEU  10   0.271   4.722  -2.205
   86   2HD1  LEU  10          2HD1      LEU  10  -1.325   5.080  -2.864
   87   3HD1  LEU  10          3HD1      LEU  10   0.122   5.516  -3.772
   88   1HD2  LEU  10          1HD2      LEU  10  -1.982   7.177  -0.838
   89   2HD2  LEU  10          2HD2      LEU  10  -1.800   8.312  -2.174
   90   3HD2  LEU  10          3HD2      LEU  10  -2.394   6.680  -2.479
   91    H    ALA  11           H        ALA  11   0.544   9.084  -0.576
   92    HA   ALA  11           HA       ALA  11   1.486  10.641  -2.800
   93   1HB   ALA  11          1HB       ALA  11  -0.511  10.737  -0.880
   94   2HB   ALA  11          2HB       ALA  11   0.516  12.104  -0.445
   95   3HB   ALA  11          3HB       ALA  11  -0.179  12.003  -2.063
   96   1HN   NH2  12          1HN       NH2  13   3.584  11.488  -2.957
   97   2HN   NH2  12          2HN       NH2  13   4.517  12.042  -1.652
  Start of MODEL   32
    1   1H    ACE   0          1H        ACE  14  -0.423  -9.252   2.422
    2   2H    ACE   0          2H        ACE  14  -2.148  -9.585   2.579
    3   3H    ACE   0          3H        ACE  14  -1.177  -9.265   4.017
    4    H    ILE   1           H        ILE   1   0.309  -7.061   2.712
    5    HA   ILE   1           HA       ILE   1  -1.112  -4.835   3.546
    6    HB   ILE   1           HB       ILE   1   1.055  -5.425   1.618
    7   1HG1  ILE   1          1HG1      ILE   1   2.089  -3.544   2.992
    8   2HG1  ILE   1          2HG1      ILE   1   0.602  -3.545   3.943
    9   1HG2  ILE   1          1HG2      ILE   1  -0.761  -3.123   1.232
   10   2HG2  ILE   1          2HG2      ILE   1   0.941  -2.688   1.361
   11   3HG2  ILE   1          3HG2      ILE   1   0.413  -3.825   0.121
   12   1HD1  ILE   1          1HD1      ILE   1   0.950  -5.991   4.377
   13   2HD1  ILE   1          2HD1      ILE   1   2.511  -5.870   3.564
   14   3HD1  ILE   1          3HD1      ILE   1   2.221  -4.973   5.054
   15    H    ASP   2           H        ASP   2  -0.748  -5.283   0.068
   16    HA   ASP   2           HA       ASP   2  -2.275  -4.998  -1.707
   17   1HB   ASP   2          1HB       ASP   2  -4.263  -5.705   0.474
   18   2HB   ASP   2          2HB       ASP   2  -4.509  -5.879  -1.263
   19    H    TYR   3           H        TYR   3  -4.231  -3.896   1.067
   20    HA   TYR   3           HA       TYR   3  -5.026  -1.514  -0.382
   21   1HB   TYR   3          1HB       TYR   3  -6.330  -1.062   1.640
   22   2HB   TYR   3          2HB       TYR   3  -6.487  -2.751   1.175
   23    HD1  TYR   3           HD1      TYR   3  -5.334  -4.525   2.461
   24    HD2  TYR   3           HD2      TYR   3  -5.187  -0.404   3.658
   25    HE1  TYR   3           HE1      TYR   3  -4.542  -5.203   4.711
   26    HE2  TYR   3           HE2      TYR   3  -4.400  -1.081   5.906
   27    HH   TYR   3           HH       TYR   3  -4.730  -3.929   7.181
   28    H    TRP   4           H        TRP   4  -3.127  -1.896   2.651
   29    HA   TRP   4           HA       TRP   4  -2.280   0.369   3.611
   30   1HB   TRP   4          1HB       TRP   4  -0.482  -1.644   2.266
   31   2HB   TRP   4          2HB       TRP   4   0.150  -0.359   3.277
   32    HD1  TRP   4           HD1      TRP   4  -2.409  -3.257   3.552
   33    HE1  TRP   4           HE1      TRP   4  -2.329  -4.155   5.961
   34    HE3  TRP   4           HE3      TRP   4   0.949  -0.020   5.575
   35    HZ2  TRP   4           HZ2      TRP   4  -1.015  -3.575   8.426
   36    HZ3  TRP   4           HZ3      TRP   4   1.608  -0.205   7.959
   37    HH2  TRP   4           HH2      TRP   4   0.628  -1.982   9.387
   38    H    LEU   5           H        LEU   5  -0.976  -0.518   0.418
   39    HA   LEU   5           HA       LEU   5   0.475   1.636  -0.376
   40   1HB   LEU   5          1HB       LEU   5   0.189  -0.091  -1.910
   41   2HB   LEU   5          2HB       LEU   5  -1.559  -0.126  -1.695
   42    HG   LEU   5           HG       LEU   5  -1.663   2.112  -2.857
   43   1HD1  LEU   5          1HD1      LEU   5   0.970   2.302  -2.373
   44   2HD1  LEU   5          2HD1      LEU   5   1.051   1.574  -3.977
   45   3HD1  LEU   5          3HD1      LEU   5   0.215   3.110  -3.747
   46   1HD2  LEU   5          1HD2      LEU   5  -0.498  -0.290  -4.296
   47   2HD2  LEU   5          2HD2      LEU   5  -2.205   0.104  -4.091
   48   3HD2  LEU   5          3HD2      LEU   5  -1.187   1.104  -5.129
   49    H    ALA   6           H        ALA   6  -3.118   1.590  -0.435
   50    HA   ALA   6           HA       ALA   6  -3.180   4.429  -1.259
   51   1HB   ALA   6          1HB       ALA   6  -4.879   2.084  -1.302
   52   2HB   ALA   6          2HB       ALA   6  -5.756   3.470  -0.654
   53   3HB   ALA   6          3HB       ALA   6  -5.011   3.566  -2.249
   54    H    HIS   7           H        HIS   7  -2.253   3.527   1.563
   55    HA   HIS   7           HA       HIS   7  -4.107   5.358   3.047
   56   1HB   HIS   7          1HB       HIS   7  -2.859   2.903   4.294
   57   2HB   HIS   7          2HB       HIS   7  -4.268   3.809   4.838
   58    HD1  HIS   7           HD1      HIS   7  -6.351   2.470   4.440
   59    HD2  HIS   7           HD2      HIS   7  -3.554   1.912   1.415
   60    HE1  HIS   7           HE1      HIS   7  -7.400   0.866   2.768
   61    HE2  HIS   7           HE2      HIS   7  -5.705   0.533   0.921
   62    H    LYS   8           H        LYS   8  -2.256   4.462   5.429
   63    HA   LYS   8           HA       LYS   8  -0.285   5.262   6.437
   64   1HB   LYS   8          1HB       LYS   8   0.627   5.789   3.600
   65   2HB   LYS   8          2HB       LYS   8   1.619   5.379   4.997
   66   1HG   LYS   8          1HG       LYS   8   0.758   3.134   5.054
   67   2HG   LYS   8          2HG       LYS   8  -0.478   3.517   3.854
   68   1HD   LYS   8          1HD       LYS   8   1.044   3.565   2.099
   69   2HD   LYS   8          2HD       LYS   8   2.402   3.961   3.153
   70   1HE   LYS   8          1HE       LYS   8   1.808   1.541   4.168
   71   2HE   LYS   8          2HE       LYS   8   1.228   1.296   2.507
   72   1HZ   LYS   8          1HZ       LYS   8   3.330   2.183   1.687
   73   2HZ   LYS   8          2HZ       LYS   8   3.893   2.369   3.275
   74   3HZ   LYS   8          3HZ       LYS   8   3.593   0.815   2.659
   75    H    ALA   9           H        ALA   9   1.194   7.344   6.320
   76    HA   ALA   9           HA       ALA   9  -0.436   9.654   6.652
   77   1HB   ALA   9          1HB       ALA   9   1.961   9.031   7.463
   78   2HB   ALA   9          2HB       ALA   9   2.491   9.705   5.922
   79   3HB   ALA   9          3HB       ALA   9   1.631  10.720   7.079
   80    H    LEU  10           H        LEU  10  -1.667   9.467   4.534
   81    HA   LEU  10           HA       LEU  10  -0.159  10.812   2.314
   82   1HB   LEU  10          1HB       LEU  10  -1.383   8.287   2.435
   83   2HB   LEU  10          2HB       LEU  10  -2.510   9.290   1.522
   84    HG   LEU  10           HG       LEU  10  -0.831   8.201   0.048
   85   1HD1  LEU  10          1HD1      LEU  10  -1.810  10.622  -0.246
   86   2HD1  LEU  10          2HD1      LEU  10  -0.156  11.129   0.101
   87   3HD1  LEU  10          3HD1      LEU  10  -0.487  10.088  -1.285
   88   1HD2  LEU  10          1HD2      LEU  10   0.927   9.015   2.142
   89   2HD2  LEU  10          2HD2      LEU  10   1.325   8.097   0.690
   90   3HD2  LEU  10          3HD2      LEU  10   1.426   9.857   0.676
   91    H    ALA  11           H        ALA  11  -3.565  10.132   3.222
   92    HA   ALA  11           HA       ALA  11  -5.430  11.582   3.337
   93   1HB   ALA  11          1HB       ALA  11  -3.149  12.845   4.452
   94   2HB   ALA  11          2HB       ALA  11  -3.979  14.071   3.494
   95   3HB   ALA  11          3HB       ALA  11  -4.841  13.219   4.775
   96   1HN   NH2  12          1HN       NH2  13  -6.688  12.480   1.655
   97   2HN   NH2  12          2HN       NH2  13  -6.055  13.179   0.244
  Start of MODEL   33
    1   1H    ACE   0          1H        ACE  14  -2.170  -9.457   2.538
    2   2H    ACE   0          2H        ACE  14  -1.695  -9.179   4.213
    3   3H    ACE   0          3H        ACE  14  -0.480  -9.152   2.936
    4    H    ILE   1           H        ILE   1   0.206  -7.066   2.716
    5    HA   ILE   1           HA       ILE   1  -1.034  -4.727   3.528
    6    HB   ILE   1           HB       ILE   1   0.944  -5.509   1.461
    7   1HG1  ILE   1          1HG1      ILE   1   2.218  -3.703   2.735
    8   2HG1  ILE   1          2HG1      ILE   1   0.817  -3.605   3.805
    9   1HG2  ILE   1          1HG2      ILE   1  -0.742  -3.106   1.192
   10   2HG2  ILE   1          2HG2      ILE   1   0.984  -2.756   1.224
   11   3HG2  ILE   1          3HG2      ILE   1   0.331  -3.859   0.014
   12   1HD1  ILE   1          1HD1      ILE   1   2.235  -6.210   3.219
   13   2HD1  ILE   1          2HD1      ILE   1   2.678  -5.169   4.572
   14   3HD1  ILE   1          3HD1      ILE   1   1.065  -5.879   4.496
   15    H    ASP   2           H        ASP   2  -0.895  -5.262   0.052
   16    HA   ASP   2           HA       ASP   2  -2.516  -4.951  -1.635
   17   1HB   ASP   2          1HB       ASP   2  -3.559  -6.757  -0.183
   18   2HB   ASP   2          2HB       ASP   2  -4.448  -5.477   0.643
   19    H    TYR   3           H        TYR   3  -4.222  -3.718   1.242
   20    HA   TYR   3           HA       TYR   3  -5.029  -1.324  -0.175
   21   1HB   TYR   3          1HB       TYR   3  -6.228  -0.859   1.866
   22   2HB   TYR   3          2HB       TYR   3  -6.340  -2.586   1.551
   23    HD1  TYR   3           HD1      TYR   3  -5.023  -4.197   2.882
   24    HD2  TYR   3           HD2      TYR   3  -4.972   0.012   3.728
   25    HE1  TYR   3           HE1      TYR   3  -4.028  -4.655   5.106
   26    HE2  TYR   3           HE2      TYR   3  -3.978  -0.444   5.951
   27    HH   TYR   3           HH       TYR   3  -3.068  -2.002   7.268
   28    H    TRP   4           H        TRP   4  -2.883  -1.767   2.688
   29    HA   TRP   4           HA       TRP   4  -1.912   0.491   3.567
   30   1HB   TRP   4          1HB       TRP   4  -0.281  -1.586   2.106
   31   2HB   TRP   4          2HB       TRP   4   0.471  -0.298   3.027
   32    HD1  TRP   4           HD1      TRP   4  -2.181  -3.070   3.633
   33    HE1  TRP   4           HE1      TRP   4  -1.886  -3.931   6.034
   34    HE3  TRP   4           HE3      TRP   4   1.576  -0.021   5.193
   35    HZ2  TRP   4           HZ2      TRP   4  -0.264  -3.404   8.322
   36    HZ3  TRP   4           HZ3      TRP   4   2.492  -0.217   7.490
   37    HH2  TRP   4           HH2      TRP   4   1.576  -1.906   9.057
   38    H    LEU   5           H        LEU   5  -0.884  -0.466   0.296
   39    HA   LEU   5           HA       LEU   5   0.521   1.658  -0.658
   40   1HB   LEU   5          1HB       LEU   5   0.088  -0.115  -2.113
   41   2HB   LEU   5          2HB       LEU   5  -1.640  -0.099  -1.776
   42    HG   LEU   5           HG       LEU   5  -1.755   2.129  -2.977
   43   1HD1  LEU   5          1HD1      LEU   5   1.137   1.487  -3.233
   44   2HD1  LEU   5          2HD1      LEU   5   0.350   2.129  -4.675
   45   3HD1  LEU   5          3HD1      LEU   5   0.334   3.056  -3.174
   46   1HD2  LEU   5          1HD2      LEU   5  -1.479  -0.551  -4.003
   47   2HD2  LEU   5          2HD2      LEU   5  -2.499   0.756  -4.604
   48   3HD2  LEU   5          3HD2      LEU   5  -0.841   0.594  -5.182
   49    H    ALA   6           H        ALA   6  -3.079   1.610  -0.682
   50    HA   ALA   6           HA       ALA   6  -3.135   4.494  -1.338
   51   1HB   ALA   6          1HB       ALA   6  -4.619   2.437  -2.139
   52   2HB   ALA   6          2HB       ALA   6  -5.544   2.836  -0.693
   53   3HB   ALA   6          3HB       ALA   6  -5.327   4.042  -1.960
   54    H    HIS   7           H        HIS   7  -2.606   2.957   1.499
   55    HA   HIS   7           HA       HIS   7  -4.317   4.877   3.045
   56   1HB   HIS   7          1HB       HIS   7  -3.281   2.168   3.931
   57   2HB   HIS   7          2HB       HIS   7  -4.522   3.143   4.714
   58    HD1  HIS   7           HD1      HIS   7  -6.690   1.932   4.349
   59    HD2  HIS   7           HD2      HIS   7  -4.363   1.968   0.901
   60    HE1  HIS   7           HE1      HIS   7  -8.068   0.831   2.523
   61    HE2  HIS   7           HE2      HIS   7  -6.669   0.877   0.421
   62    H    LYS   8           H        LYS   8  -2.300   3.226   5.126
   63    HA   LYS   8           HA       LYS   8  -0.322   3.805   6.255
   64   1HB   LYS   8          1HB       LYS   8   0.326   5.333   3.722
   65   2HB   LYS   8          2HB       LYS   8   1.453   4.574   4.846
   66   1HG   LYS   8          1HG       LYS   8  -0.383   2.573   3.954
   67   2HG   LYS   8          2HG       LYS   8   0.234   3.422   2.537
   68   1HD   LYS   8          1HD       LYS   8   2.363   2.932   4.444
   69   2HD   LYS   8          2HD       LYS   8   1.558   1.426   4.007
   70   1HE   LYS   8          1HE       LYS   8   1.917   1.856   1.634
   71   2HE   LYS   8          2HE       LYS   8   2.592   3.457   1.996
   72   1HZ   LYS   8          1HZ       LYS   8   4.088   2.059   3.600
   73   2HZ   LYS   8          2HZ       LYS   8   3.732   0.802   2.513
   74   3HZ   LYS   8          3HZ       LYS   8   4.498   2.215   1.963
   75    H    ALA   9           H        ALA   9   1.026   6.414   5.575
   76    HA   ALA   9           HA       ALA   9  -0.309   8.089   7.502
   77   1HB   ALA   9          1HB       ALA   9   2.173   7.894   6.425
   78   2HB   ALA   9          2HB       ALA   9   1.555   9.269   5.509
   79   3HB   ALA   9          3HB       ALA   9   1.607   9.335   7.270
   80    H    LEU  10           H        LEU  10  -0.945   7.489   4.205
   81    HA   LEU  10           HA       LEU  10  -2.128  10.169   3.710
   82   1HB   LEU  10          1HB       LEU  10  -1.078   7.906   2.191
   83   2HB   LEU  10          2HB       LEU  10  -2.626   8.464   1.553
   84    HG   LEU  10           HG       LEU  10  -1.528  10.853   1.860
   85   1HD1  LEU  10          1HD1      LEU  10   0.667   8.981   2.316
   86   2HD1  LEU  10          2HD1      LEU  10   1.007  10.090   0.987
   87   3HD1  LEU  10          3HD1      LEU  10   0.609  10.724   2.584
   88   1HD2  LEU  10          1HD2      LEU  10  -1.442   8.842  -0.304
   89   2HD2  LEU  10          2HD2      LEU  10  -2.013  10.510  -0.341
   90   3HD2  LEU  10          3HD2      LEU  10  -0.290  10.165  -0.484
   91    H    ALA  11           H        ALA  11  -4.396  10.207   2.818
   92    HA   ALA  11           HA       ALA  11  -6.237   8.048   3.048
   93   1HB   ALA  11          1HB       ALA  11  -5.558   9.592   5.523
   94   2HB   ALA  11          2HB       ALA  11  -7.232   9.083   5.299
   95   3HB   ALA  11          3HB       ALA  11  -5.944   7.880   5.347
   96   1HN   NH2  12          1HN       NH2  13  -8.618   9.188   3.608
   97   2HN   NH2  12          2HN       NH2  13  -8.862  10.645   2.773
  Start of MODEL   34
    1   1H    ACE   0          1H        ACE  14  -2.356  -9.540   2.407
    2   2H    ACE   0          2H        ACE  14  -1.928  -9.316   4.104
    3   3H    ACE   0          3H        ACE  14  -0.670  -9.303   2.869
    4    H    ILE   1           H        ILE   1   0.067  -7.260   2.539
    5    HA   ILE   1           HA       ILE   1  -1.051  -4.877   3.443
    6    HB   ILE   1           HB       ILE   1   0.805  -5.681   1.256
    7   1HG1  ILE   1          1HG1      ILE   1   0.929  -3.997   3.767
    8   2HG1  ILE   1          2HG1      ILE   1   1.695  -5.562   3.478
    9   1HG2  ILE   1          1HG2      ILE   1  -0.738  -3.188   1.250
   10   2HG2  ILE   1          2HG2      ILE   1   0.996  -2.899   1.287
   11   3HG2  ILE   1          3HG2      ILE   1   0.293  -3.864  -0.007
   12   1HD1  ILE   1          1HD1      ILE   1   2.928  -4.358   1.539
   13   2HD1  ILE   1          2HD1      ILE   1   2.431  -2.870   2.345
   14   3HD1  ILE   1          3HD1      ILE   1   3.458  -4.029   3.190
   15    H    ASP   2           H        ASP   2  -0.955  -5.250  -0.045
   16    HA   ASP   2           HA       ASP   2  -2.578  -4.834  -1.704
   17   1HB   ASP   2          1HB       ASP   2  -3.840  -6.201   0.530
   18   2HB   ASP   2          2HB       ASP   2  -4.985  -5.130  -0.279
   19    H    TYR   3           H        TYR   3  -4.172  -3.687   1.271
   20    HA   TYR   3           HA       TYR   3  -4.999  -1.224  -0.007
   21   1HB   TYR   3          1HB       TYR   3  -6.142  -0.857   2.059
   22   2HB   TYR   3          2HB       TYR   3  -6.200  -2.590   1.757
   23    HD1  TYR   3           HD1      TYR   3  -4.687   0.081   3.784
   24    HD2  TYR   3           HD2      TYR   3  -4.922  -4.153   3.115
   25    HE1  TYR   3           HE1      TYR   3  -3.587  -0.322   5.967
   26    HE2  TYR   3           HE2      TYR   3  -3.823  -4.558   5.301
   27    HH   TYR   3           HH       TYR   3  -3.582  -3.283   7.497
   28    H    TRP   4           H        TRP   4  -2.711  -1.838   2.699
   29    HA   TRP   4           HA       TRP   4  -1.701   0.392   3.642
   30   1HB   TRP   4          1HB       TRP   4  -0.145  -1.658   2.073
   31   2HB   TRP   4          2HB       TRP   4   0.649  -0.422   3.024
   32    HD1  TRP   4           HD1      TRP   4  -2.046  -3.168   3.605
   33    HE1  TRP   4           HE1      TRP   4  -1.694  -4.124   5.962
   34    HE3  TRP   4           HE3      TRP   4   1.829  -0.275   5.143
   35    HZ2  TRP   4           HZ2      TRP   4   0.017  -3.721   8.213
   36    HZ3  TRP   4           HZ3      TRP   4   2.820  -0.569   7.399
   37    HH2  TRP   4           HH2      TRP   4   1.918  -2.295   8.937
   38    H    LEU   5           H        LEU   5  -0.908  -0.470   0.280
   39    HA   LEU   5           HA       LEU   5   0.551   1.727  -0.567
   40   1HB   LEU   5          1HB       LEU   5   0.230  -0.109  -2.005
   41   2HB   LEU   5          2HB       LEU   5  -1.521  -0.062  -1.821
   42    HG   LEU   5           HG       LEU   5  -1.465   2.192  -3.006
   43   1HD1  LEU   5          1HD1      LEU   5   1.113   2.309  -2.560
   44   2HD1  LEU   5          2HD1      LEU   5   1.232   1.314  -4.012
   45   3HD1  LEU   5          3HD1      LEU   5   0.485   2.909  -4.096
   46   1HD2  LEU   5          1HD2      LEU   5  -1.277  -0.492  -4.009
   47   2HD2  LEU   5          2HD2      LEU   5  -2.138   0.880  -4.709
   48   3HD2  LEU   5          3HD2      LEU   5  -0.450   0.589  -5.131
   49    H    ALA   6           H        ALA   6  -3.044   1.515  -0.630
   50    HA   ALA   6           HA       ALA   6  -3.235   4.356  -1.421
   51   1HB   ALA   6          1HB       ALA   6  -4.641   2.185  -2.063
   52   2HB   ALA   6          2HB       ALA   6  -5.561   2.645  -0.631
   53   3HB   ALA   6          3HB       ALA   6  -5.410   3.770  -1.981
   54    H    HIS   7           H        HIS   7  -2.644   2.968   1.499
   55    HA   HIS   7           HA       HIS   7  -4.418   4.900   2.952
   56   1HB   HIS   7          1HB       HIS   7  -3.235   2.274   3.911
   57   2HB   HIS   7          2HB       HIS   7  -4.462   3.240   4.731
   58    HD1  HIS   7           HD1      HIS   7  -6.629   1.983   4.491
   59    HD2  HIS   7           HD2      HIS   7  -4.444   1.955   0.949
   60    HE1  HIS   7           HE1      HIS   7  -8.062   0.817   2.749
   61    HE2  HIS   7           HE2      HIS   7  -6.748   0.820   0.594
   62    H    LYS   8           H        LYS   8  -2.084   3.316   4.886
   63    HA   LYS   8           HA       LYS   8  -0.154   4.105   5.970
   64   1HB   LYS   8          1HB       LYS   8   0.118   5.652   3.371
   65   2HB   LYS   8          2HB       LYS   8   1.420   5.230   4.482
   66   1HG   LYS   8          1HG       LYS   8   0.030   2.826   3.848
   67   2HG   LYS   8          2HG       LYS   8   0.352   3.670   2.332
   68   1HD   LYS   8          1HD       LYS   8   2.502   3.023   2.436
   69   2HD   LYS   8          2HD       LYS   8   2.684   3.901   3.955
   70   1HE   LYS   8          1HE       LYS   8   2.128   1.988   5.258
   71   2HE   LYS   8          2HE       LYS   8   1.471   1.128   3.851
   72   1HZ   LYS   8          1HZ       LYS   8   3.797   1.500   2.870
   73   2HZ   LYS   8          2HZ       LYS   8   4.285   1.767   4.475
   74   3HZ   LYS   8          3HZ       LYS   8   3.607   0.275   4.027
   75    H    ALA   9           H        ALA   9   0.884   6.852   5.307
   76    HA   ALA   9           HA       ALA   9  -0.870   8.344   7.163
   77   1HB   ALA   9          1HB       ALA   9   1.804   8.103   6.919
   78   2HB   ALA   9          2HB       ALA   9   1.562   9.526   5.905
   79   3HB   ALA   9          3HB       ALA   9   1.050   9.549   7.593
   80    H    LEU  10           H        LEU  10  -1.885  10.331   6.592
   81    HA   LEU  10           HA       LEU  10  -1.568  11.648   4.055
   82   1HB   LEU  10          1HB       LEU  10  -3.458  10.782   2.865
   83   2HB   LEU  10          2HB       LEU  10  -2.593   9.373   3.478
   84    HG   LEU  10           HG       LEU  10  -4.341  10.106   5.548
   85   1HD1  LEU  10          1HD1      LEU  10  -5.341  11.213   3.187
   86   2HD1  LEU  10          2HD1      LEU  10  -6.229   9.699   3.365
   87   3HD1  LEU  10          3HD1      LEU  10  -6.259  10.898   4.659
   88   1HD2  LEU  10          1HD2      LEU  10  -3.633   7.859   4.049
   89   2HD2  LEU  10          2HD2      LEU  10  -4.739   7.882   5.423
   90   3HD2  LEU  10          3HD2      LEU  10  -5.369   8.021   3.782
   91    H    ALA  11           H        ALA  11  -1.886  12.383   6.840
   92    HA   ALA  11           HA       ALA  11  -3.193  13.786   8.244
   93   1HB   ALA  11          1HB       ALA  11  -2.318  15.225   6.417
   94   2HB   ALA  11          2HB       ALA  11  -3.766  14.883   5.471
   95   3HB   ALA  11          3HB       ALA  11  -3.891  15.785   6.982
   96   1HN   NH2  12          1HN       NH2  13  -5.686  15.136   7.497
   97   2HN   NH2  12          2HN       NH2  13  -6.899  13.952   7.406
  Start of MODEL   35
    1   1H    ACE   0          1H        ACE  14  -2.445  -9.212   3.415
    2   2H    ACE   0          2H        ACE  14  -0.950  -8.883   4.290
    3   3H    ACE   0          3H        ACE  14  -0.916  -9.115   2.543
    4    H    ILE   1           H        ILE   1   0.226  -6.917   2.763
    5    HA   ILE   1           HA       ILE   1  -0.935  -4.540   3.592
    6    HB   ILE   1           HB       ILE   1   0.954  -5.413   1.490
    7   1HG1  ILE   1          1HG1      ILE   1   2.268  -3.533   2.608
    8   2HG1  ILE   1          2HG1      ILE   1   0.903  -3.369   3.716
    9   1HG2  ILE   1          1HG2      ILE   1  -0.720  -2.998   1.148
   10   2HG2  ILE   1          2HG2      ILE   1   1.012  -2.701   1.049
   11   3HG2  ILE   1          3HG2      ILE   1   0.253  -3.864  -0.036
   12   1HD1  ILE   1          1HD1      ILE   1   2.242  -6.033   3.241
   13   2HD1  ILE   1          2HD1      ILE   1   2.831  -4.906   4.463
   14   3HD1  ILE   1          3HD1      ILE   1   1.196  -5.557   4.579
   15    H    ASP   2           H        ASP   2  -0.980  -5.248   0.141
   16    HA   ASP   2           HA       ASP   2  -2.640  -4.929  -1.498
   17   1HB   ASP   2          1HB       ASP   2  -3.778  -6.685  -0.294
   18   2HB   ASP   2          2HB       ASP   2  -4.277  -5.565   0.972
   19    H    TYR   3           H        TYR   3  -4.252  -3.563   1.369
   20    HA   TYR   3           HA       TYR   3  -5.043  -1.200  -0.109
   21   1HB   TYR   3          1HB       TYR   3  -6.162  -0.637   1.954
   22   2HB   TYR   3          2HB       TYR   3  -6.337  -2.366   1.683
   23    HD1  TYR   3           HD1      TYR   3  -4.682   0.234   3.686
   24    HD2  TYR   3           HD2      TYR   3  -5.174  -3.986   3.079
   25    HE1  TYR   3           HE1      TYR   3  -3.641  -0.198   5.890
   26    HE2  TYR   3           HE2      TYR   3  -4.133  -4.420   5.288
   27    HH   TYR   3           HH       TYR   3  -3.371  -3.506   7.166
   28    H    TRP   4           H        TRP   4  -2.800  -1.623   2.683
   29    HA   TRP   4           HA       TRP   4  -1.783   0.665   3.469
   30   1HB   TRP   4          1HB       TRP   4  -0.224  -1.502   2.060
   31   2HB   TRP   4          2HB       TRP   4   0.574  -0.187   2.904
   32    HD1  TRP   4           HD1      TRP   4  -2.089  -2.897   3.679
   33    HE1  TRP   4           HE1      TRP   4  -1.761  -3.656   6.111
   34    HE3  TRP   4           HE3      TRP   4   1.699   0.205   5.051
   35    HZ2  TRP   4           HZ2      TRP   4  -0.108  -3.034   8.348
   36    HZ3  TRP   4           HZ3      TRP   4   2.644   0.109   7.344
   37    HH2  TRP   4           HH2      TRP   4   1.743  -1.510   8.995
   38    H    LEU   5           H        LEU   5  -0.910  -0.437   0.197
   39    HA   LEU   5           HA       LEU   5   0.519   1.646  -0.853
   40   1HB   LEU   5          1HB       LEU   5   0.054  -0.178  -2.239
   41   2HB   LEU   5          2HB       LEU   5  -1.665  -0.148  -1.865
   42    HG   LEU   5           HG       LEU   5  -1.807   2.037  -3.138
   43   1HD1  LEU   5          1HD1      LEU   5   0.932   1.985  -2.973
   44   2HD1  LEU   5          2HD1      LEU   5   0.666   1.389  -4.611
   45   3HD1  LEU   5          3HD1      LEU   5   0.024   2.959  -4.128
   46   1HD2  LEU   5          1HD2      LEU   5  -1.771  -0.627  -4.020
   47   2HD2  LEU   5          2HD2      LEU   5  -2.475   0.749  -4.869
   48   3HD2  LEU   5          3HD2      LEU   5  -0.817   0.255  -5.213
   49    H    ALA   6           H        ALA   6  -3.076   1.580  -0.808
   50    HA   ALA   6           HA       ALA   6  -3.165   4.445  -1.537
   51   1HB   ALA   6          1HB       ALA   6  -4.701   2.192  -2.024
   52   2HB   ALA   6          2HB       ALA   6  -5.655   3.063  -0.823
   53   3HB   ALA   6          3HB       ALA   6  -5.207   3.853  -2.335
   54    H    HIS   7           H        HIS   7  -2.764   2.815   1.347
   55    HA   HIS   7           HA       HIS   7  -4.310   4.891   2.868
   56   1HB   HIS   7          1HB       HIS   7  -3.489   2.127   3.803
   57   2HB   HIS   7          2HB       HIS   7  -4.679   3.199   4.537
   58    HD1  HIS   7           HD1      HIS   7  -6.886   2.052   4.178
   59    HD2  HIS   7           HD2      HIS   7  -4.549   1.987   0.737
   60    HE1  HIS   7           HE1      HIS   7  -8.292   0.987   2.354
   61    HE2  HIS   7           HE2      HIS   7  -6.892   0.985   0.254
   62    H    LYS   8           H        LYS   8  -1.934   5.853   2.192
   63    HA   LYS   8           HA       LYS   8  -0.076   5.233   4.467
   64   1HB   LYS   8          1HB       LYS   8   0.443   6.379   1.701
   65   2HB   LYS   8          2HB       LYS   8   1.679   6.028   2.910
   66   1HG   LYS   8          1HG       LYS   8   0.231   3.657   2.749
   67   2HG   LYS   8          2HG       LYS   8   0.315   4.209   1.075
   68   1HD   LYS   8          1HD       LYS   8   2.714   4.327   1.145
   69   2HD   LYS   8          2HD       LYS   8   2.732   4.079   2.892
   70   1HE   LYS   8          1HE       LYS   8   1.327   1.957   1.389
   71   2HE   LYS   8          2HE       LYS   8   3.071   2.058   1.075
   72   1HZ   LYS   8          1HZ       LYS   8   1.820   2.049   3.772
   73   2HZ   LYS   8          2HZ       LYS   8   2.577   0.710   3.049
   74   3HZ   LYS   8          3HZ       LYS   8   3.485   2.088   3.439
   75    H    ALA   9           H        ALA   9   1.524   7.555   4.125
   76    HA   ALA   9           HA       ALA   9  -0.017   9.513   5.598
   77   1HB   ALA   9          1HB       ALA   9   2.597   8.863   5.332
   78   2HB   ALA   9          2HB       ALA   9   2.528  10.248   4.242
   79   3HB   ALA   9          3HB       ALA   9   2.065  10.433   5.934
   80    H    LEU  10           H        LEU  10  -1.658   9.397   3.559
   81    HA   LEU  10           HA       LEU  10  -1.145  11.891   2.014
   82   1HB   LEU  10          1HB       LEU  10  -0.443   9.632   0.870
   83   2HB   LEU  10          2HB       LEU  10  -2.178   9.425   0.632
   84    HG   LEU  10           HG       LEU  10  -1.815  12.032  -0.152
   85   1HD1  LEU  10          1HD1      LEU  10   0.720  10.504  -0.532
   86   2HD1  LEU  10          2HD1      LEU  10   0.182  11.521  -1.870
   87   3HD1  LEU  10          3HD1      LEU  10   0.476  12.233  -0.283
   88   1HD2  LEU  10          1HD2      LEU  10  -1.861   9.407  -1.633
   89   2HD2  LEU  10          2HD2      LEU  10  -3.139  10.615  -1.484
   90   3HD2  LEU  10          3HD2      LEU  10  -1.745  10.928  -2.519
   91    H    ALA  11           H        ALA  11  -2.864  12.546   3.636
   92    HA   ALA  11           HA       ALA  11  -5.123  13.149   4.008
   93   1HB   ALA  11          1HB       ALA  11  -4.809  13.042   1.361
   94   2HB   ALA  11          2HB       ALA  11  -5.898  11.665   1.526
   95   3HB   ALA  11          3HB       ALA  11  -6.406  13.262   2.076
   96   1HN   NH2  12          1HN       NH2  13  -7.061  12.095   4.904
   97   2HN   NH2  12          2HN       NH2  13  -7.132  10.413   5.125
  Start of MODEL   36
    1   1H    ACE   0          1H        ACE  14  -0.917  -9.335   2.400
    2   2H    ACE   0          2H        ACE  14  -2.432  -9.468   3.292
    3   3H    ACE   0          3H        ACE  14  -0.935  -9.100   4.148
    4    H    ILE   1           H        ILE   1   0.203  -7.071   2.846
    5    HA   ILE   1           HA       ILE   1  -1.114  -4.749   3.583
    6    HB   ILE   1           HB       ILE   1   0.941  -5.496   1.560
    7   1HG1  ILE   1          1HG1      ILE   1   0.749  -3.694   3.984
    8   2HG1  ILE   1          2HG1      ILE   1   1.645  -5.208   3.832
    9   1HG2  ILE   1          1HG2      ILE   1  -0.764  -3.117   1.316
   10   2HG2  ILE   1          2HG2      ILE   1   0.941  -2.712   1.451
   11   3HG2  ILE   1          3HG2      ILE   1   0.392  -3.786   0.167
   12   1HD1  ILE   1          1HD1      ILE   1   2.661  -3.670   1.766
   13   2HD1  ILE   1          2HD1      ILE   1   2.426  -2.495   3.059
   14   3HD1  ILE   1          3HD1      ILE   1   3.431  -3.919   3.334
   15    H    ASP   2           H        ASP   2  -0.794  -5.240   0.117
   16    HA   ASP   2           HA       ASP   2  -2.346  -4.971  -1.643
   17   1HB   ASP   2          1HB       ASP   2  -3.705  -6.249   0.616
   18   2HB   ASP   2          2HB       ASP   2  -4.815  -5.351  -0.419
   19    H    TYR   3           H        TYR   3  -4.183  -3.789   1.177
   20    HA   TYR   3           HA       TYR   3  -5.011  -1.419  -0.267
   21   1HB   TYR   3          1HB       TYR   3  -6.277  -0.975   1.739
   22   2HB   TYR   3          2HB       TYR   3  -6.344  -2.702   1.416
   23    HD1  TYR   3           HD1      TYR   3  -5.078  -4.297   2.798
   24    HD2  TYR   3           HD2      TYR   3  -5.056  -0.084   3.628
   25    HE1  TYR   3           HE1      TYR   3  -4.152  -4.744   5.056
   26    HE2  TYR   3           HE2      TYR   3  -4.133  -0.530   5.884
   27    HH   TYR   3           HH       TYR   3  -3.953  -3.734   7.191
   28    H    TRP   4           H        TRP   4  -2.949  -1.792   2.662
   29    HA   TRP   4           HA       TRP   4  -2.068   0.489   3.569
   30   1HB   TRP   4          1HB       TRP   4  -0.339  -1.542   2.164
   31   2HB   TRP   4          2HB       TRP   4   0.348  -0.239   3.112
   32    HD1  TRP   4           HD1      TRP   4  -2.257  -3.081   3.628
   33    HE1  TRP   4           HE1      TRP   4  -2.009  -3.942   6.036
   34    HE3  TRP   4           HE3      TRP   4   1.372   0.053   5.302
   35    HZ2  TRP   4           HZ2      TRP   4  -0.469  -3.379   8.374
   36    HZ3  TRP   4           HZ3      TRP   4   2.227  -0.119   7.627
   37    HH2  TRP   4           HH2      TRP   4   1.309  -1.835   9.164
   38    H    LEU   5           H        LEU   5  -0.943  -0.440   0.323
   39    HA   LEU   5           HA       LEU   5   0.473   1.687  -0.593
   40   1HB   LEU   5          1HB       LEU   5   0.073  -0.054  -2.081
   41   2HB   LEU   5          2HB       LEU   5  -1.654  -0.079  -1.747
   42    HG   LEU   5           HG       LEU   5  -1.824   2.148  -2.934
   43   1HD1  LEU   5          1HD1      LEU   5   1.052   1.796  -2.926
   44   2HD1  LEU   5          2HD1      LEU   5   0.459   1.952  -4.580
   45   3HD1  LEU   5          3HD1      LEU   5   0.111   3.212  -3.395
   46   1HD2  LEU   5          1HD2      LEU   5  -1.563  -0.502  -3.946
   47   2HD2  LEU   5          2HD2      LEU   5  -2.470   0.837  -4.650
   48   3HD2  LEU   5          3HD2      LEU   5  -0.785   0.576  -5.104
   49    H    ALA   6           H        ALA   6  -3.131   1.665  -0.623
   50    HA   ALA   6           HA       ALA   6  -3.164   4.546  -1.303
   51   1HB   ALA   6          1HB       ALA   6  -5.227   2.366  -0.925
   52   2HB   ALA   6          2HB       ALA   6  -5.672   4.037  -1.267
   53   3HB   ALA   6          3HB       ALA   6  -4.718   3.121  -2.435
   54    H    HIS   7           H        HIS   7  -2.525   3.133   1.523
   55    HA   HIS   7           HA       HIS   7  -4.267   5.010   3.089
   56   1HB   HIS   7          1HB       HIS   7  -3.131   2.364   4.031
   57   2HB   HIS   7          2HB       HIS   7  -4.424   3.304   4.770
   58    HD1  HIS   7           HD1      HIS   7  -6.517   1.954   4.450
   59    HD2  HIS   7           HD2      HIS   7  -4.191   2.015   0.998
   60    HE1  HIS   7           HE1      HIS   7  -7.830   0.722   2.659
   61    HE2  HIS   7           HE2      HIS   7  -6.430   0.777   0.556
   62    H    LYS   8           H        LYS   8  -2.724   4.151   5.520
   63    HA   LYS   8           HA       LYS   8  -0.842   4.892   6.724
   64   1HB   LYS   8          1HB       LYS   8   0.390   4.699   3.956
   65   2HB   LYS   8          2HB       LYS   8   1.256   4.636   5.492
   66   1HG   LYS   8          1HG       LYS   8  -0.910   2.663   4.727
   67   2HG   LYS   8          2HG       LYS   8   0.808   2.375   4.443
   68   1HD   LYS   8          1HD       LYS   8   0.951   1.590   6.549
   69   2HD   LYS   8          2HD       LYS   8   0.629   3.229   7.118
   70   1HE   LYS   8          1HE       LYS   8  -1.551   2.750   7.650
   71   2HE   LYS   8          2HE       LYS   8  -1.755   1.671   6.256
   72   1HZ   LYS   8          1HZ       LYS   8   0.163   0.880   8.314
   73   2HZ   LYS   8          2HZ       LYS   8  -1.482   0.728   8.695
   74   3HZ   LYS   8          3HZ       LYS   8  -0.845  -0.085   7.346
   75    H    ALA   9           H        ALA   9   1.245   6.510   5.215
   76    HA   ALA   9           HA       ALA   9   0.270   9.138   5.863
   77   1HB   ALA   9          1HB       ALA   9   2.648   7.883   4.552
   78   2HB   ALA   9          2HB       ALA   9   2.412   9.616   4.322
   79   3HB   ALA   9          3HB       ALA   9   2.578   8.958   5.949
   80    H    LEU  10           H        LEU  10  -1.162  10.310   4.649
   81    HA   LEU  10           HA       LEU  10  -0.878  10.507   1.747
   82   1HB   LEU  10          1HB       LEU  10  -2.838   9.299   1.150
   83   2HB   LEU  10          2HB       LEU  10  -2.030   8.274   2.337
   84    HG   LEU  10           HG       LEU  10  -3.633  10.004   3.856
   85   1HD1  LEU  10          1HD1      LEU  10  -4.829   9.381   1.209
   86   2HD1  LEU  10          2HD1      LEU  10  -5.870   9.126   2.609
   87   3HD1  LEU  10          3HD1      LEU  10  -5.167  10.716   2.311
   88   1HD2  LEU  10          1HD2      LEU  10  -3.071   7.357   3.752
   89   2HD2  LEU  10          2HD2      LEU  10  -4.394   8.017   4.713
   90   3HD2  LEU  10          3HD2      LEU  10  -4.717   7.336   3.118
   91    H    ALA  11           H        ALA  11  -2.887  11.819   0.879
   92    HA   ALA  11           HA       ALA  11  -3.821  13.724   3.000
   93   1HB   ALA  11          1HB       ALA  11  -2.556  14.179   0.295
   94   2HB   ALA  11          2HB       ALA  11  -3.525  15.432   1.071
   95   3HB   ALA  11          3HB       ALA  11  -2.063  14.835   1.857
   96   1HN   NH2  12          1HN       NH2  13  -6.079  13.911   2.956
   97   2HN   NH2  12          2HN       NH2  13  -7.065  13.552   1.622
  Start of MODEL   37
    1   1H    ACE   0          1H        ACE  14  -2.147  -9.405   3.706
    2   2H    ACE   0          2H        ACE  14  -0.412  -9.087   3.653
    3   3H    ACE   0          3H        ACE  14  -1.292  -9.430   2.164
    4    H    ILE   1           H        ILE   1   0.302  -7.045   2.733
    5    HA   ILE   1           HA       ILE   1  -1.030  -4.759   3.528
    6    HB   ILE   1           HB       ILE   1   1.015  -5.466   1.505
    7   1HG1  ILE   1          1HG1      ILE   1   2.167  -3.571   2.776
    8   2HG1  ILE   1          2HG1      ILE   1   0.743  -3.543   3.820
    9   1HG2  ILE   1          1HG2      ILE   1  -0.758  -3.128   1.168
   10   2HG2  ILE   1          2HG2      ILE   1   0.958  -2.729   1.203
   11   3HG2  ILE   1          3HG2      ILE   1   0.343  -3.875   0.014
   12   1HD1  ILE   1          1HD1      ILE   1   1.082  -5.933   4.341
   13   2HD1  ILE   1          2HD1      ILE   1   2.517  -5.951   3.317
   14   3HD1  ILE   1          3HD1      ILE   1   2.495  -4.977   4.786
   15    H    ASP   2           H        ASP   2  -0.838  -5.316   0.055
   16    HA   ASP   2           HA       ASP   2  -2.450  -5.059  -1.650
   17   1HB   ASP   2          1HB       ASP   2  -3.531  -6.579   0.445
   18   2HB   ASP   2          2HB       ASP   2  -4.775  -5.386   0.073
   19    H    TYR   3           H        TYR   3  -4.234  -3.842   1.190
   20    HA   TYR   3           HA       TYR   3  -5.057  -1.481  -0.275
   21   1HB   TYR   3          1HB       TYR   3  -6.270  -0.977   1.775
   22   2HB   TYR   3          2HB       TYR   3  -6.432  -2.687   1.400
   23    HD1  TYR   3           HD1      TYR   3  -5.225  -4.389   2.716
   24    HD2  TYR   3           HD2      TYR   3  -5.007  -0.212   3.689
   25    HE1  TYR   3           HE1      TYR   3  -4.314  -4.954   4.951
   26    HE2  TYR   3           HE2      TYR   3  -4.096  -0.776   5.921
   27    HH   TYR   3           HH       TYR   3  -3.143  -2.459   7.142
   28    H    TRP   4           H        TRP   4  -3.008  -1.826   2.669
   29    HA   TRP   4           HA       TRP   4  -2.080   0.443   3.534
   30   1HB   TRP   4          1HB       TRP   4  -0.382  -1.622   2.137
   31   2HB   TRP   4          2HB       TRP   4   0.324  -0.319   3.076
   32    HD1  TRP   4           HD1      TRP   4  -2.277  -3.151   3.589
   33    HE1  TRP   4           HE1      TRP   4  -2.056  -3.996   6.005
   34    HE3  TRP   4           HE3      TRP   4   1.304   0.030   5.301
   35    HZ2  TRP   4           HZ2      TRP   4  -0.561  -3.405   8.359
   36    HZ3  TRP   4           HZ3      TRP   4   2.119  -0.127   7.639
   37    HH2  TRP   4           HH2      TRP   4   1.189  -1.843   9.170
   38    H    LEU   5           H        LEU   5  -0.935  -0.527   0.309
   39    HA   LEU   5           HA       LEU   5   0.483   1.583  -0.623
   40   1HB   LEU   5          1HB       LEU   5   0.082  -0.188  -2.081
   41   2HB   LEU   5          2HB       LEU   5  -1.654  -0.168  -1.786
   42    HG   LEU   5           HG       LEU   5  -1.750   2.040  -3.004
   43   1HD1  LEU   5          1HD1      LEU   5   1.161   1.391  -3.241
   44   2HD1  LEU   5          2HD1      LEU   5   0.371   2.154  -4.621
   45   3HD1  LEU   5          3HD1      LEU   5   0.375   2.958  -3.052
   46   1HD2  LEU   5          1HD2      LEU   5  -1.985  -0.439  -3.948
   47   2HD2  LEU   5          2HD2      LEU   5  -2.025   0.949  -5.036
   48   3HD2  LEU   5          3HD2      LEU   5  -0.540   0.015  -4.852
   49    H    ALA   6           H        ALA   6  -3.118   1.585  -0.575
   50    HA   ALA   6           HA       ALA   6  -3.151   4.431  -1.378
   51   1HB   ALA   6          1HB       ALA   6  -4.684   2.514  -2.167
   52   2HB   ALA   6          2HB       ALA   6  -5.481   2.674  -0.602
   53   3HB   ALA   6          3HB       ALA   6  -5.465   4.033  -1.727
   54    H    HIS   7           H        HIS   7  -2.284   3.342   1.455
   55    HA   HIS   7           HA       HIS   7  -4.043   5.235   2.984
   56   1HB   HIS   7          1HB       HIS   7  -2.826   2.704   4.113
   57   2HB   HIS   7          2HB       HIS   7  -4.155   3.657   4.768
   58    HD1  HIS   7           HD1      HIS   7  -6.241   2.284   4.537
   59    HD2  HIS   7           HD2      HIS   7  -3.818   1.979   1.170
   60    HE1  HIS   7           HE1      HIS   7  -7.486   0.819   2.874
   61    HE2  HIS   7           HE2      HIS   7  -6.022   0.645   0.820
   62    H    LYS   8           H        LYS   8  -0.872   3.624   2.775
   63    HA   LYS   8           HA       LYS   8   0.425   5.094   4.864
   64   1HB   LYS   8          1HB       LYS   8   2.456   4.243   3.766
   65   2HB   LYS   8          2HB       LYS   8   1.214   2.990   3.787
   66   1HG   LYS   8          1HG       LYS   8   0.688   3.320   1.494
   67   2HG   LYS   8          2HG       LYS   8   1.554   4.857   1.436
   68   1HD   LYS   8          1HD       LYS   8   2.942   3.188   0.368
   69   2HD   LYS   8          2HD       LYS   8   3.678   3.590   1.920
   70   1HE   LYS   8          1HE       LYS   8   3.547   1.419   2.541
   71   2HE   LYS   8          2HE       LYS   8   1.786   1.462   2.333
   72   1HZ   LYS   8          1HZ       LYS   8   3.413   1.432  -0.088
   73   2HZ   LYS   8          2HZ       LYS   8   3.340  -0.015   0.792
   74   3HZ   LYS   8          3HZ       LYS   8   1.911   0.701   0.217
   75    H    ALA   9           H        ALA   9   2.694   5.972   3.089
   76    HA   ALA   9           HA       ALA   9   2.372   8.708   2.965
   77   1HB   ALA   9          1HB       ALA   9   3.769   6.790   1.080
   78   2HB   ALA   9          2HB       ALA   9   4.009   8.535   1.015
   79   3HB   ALA   9          3HB       ALA   9   4.465   7.636   2.462
   80    H    LEU  10           H        LEU  10   1.577   6.465   0.278
   81    HA   LEU  10           HA       LEU  10   0.613   8.247  -1.629
   82   1HB   LEU  10          1HB       LEU  10   0.550   5.495  -1.078
   83   2HB   LEU  10          2HB       LEU  10  -1.140   5.946  -1.306
   84    HG   LEU  10           HG       LEU  10   0.357   7.303  -3.305
   85   1HD1  LEU  10          1HD1      LEU  10   1.572   4.803  -2.542
   86   2HD1  LEU  10          2HD1      LEU  10   0.892   4.655  -4.162
   87   3HD1  LEU  10          3HD1      LEU  10   2.064   5.926  -3.810
   88   1HD2  LEU  10          1HD2      LEU  10  -1.801   5.295  -3.061
   89   2HD2  LEU  10          2HD2      LEU  10  -1.719   6.743  -4.067
   90   3HD2  LEU  10          3HD2      LEU  10  -0.929   5.257  -4.595
   91    H    ALA  11           H        ALA  11  -0.481  10.061  -0.708
   92    HA   ALA  11           HA       ALA  11  -3.125   9.448   0.577
   93   1HB   ALA  11          1HB       ALA  11  -1.007  11.545   0.978
   94   2HB   ALA  11          2HB       ALA  11  -2.678  11.915   1.406
   95   3HB   ALA  11          3HB       ALA  11  -1.845  10.569   2.185
   96   1HN   NH2  12          1HN       NH2  13  -3.511   9.361  -2.052
   97   2HN   NH2  12          2HN       NH2  13  -4.044  10.831  -2.713
  Start of MODEL   38
    1   1H    ACE   0          1H        ACE  14  -1.737  -9.490   2.313
    2   2H    ACE   0          2H        ACE  14  -2.111  -9.318   4.028
    3   3H    ACE   0          3H        ACE  14  -0.452  -9.122   3.464
    4    H    ILE   1           H        ILE   1   0.201  -7.099   2.768
    5    HA   ILE   1           HA       ILE   1  -1.078  -4.764   3.533
    6    HB   ILE   1           HB       ILE   1   0.913  -5.532   1.456
    7   1HG1  ILE   1          1HG1      ILE   1   0.814  -3.743   3.895
    8   2HG1  ILE   1          2HG1      ILE   1   1.694  -5.262   3.702
    9   1HG2  ILE   1          1HG2      ILE   1  -0.771  -3.136   1.264
   10   2HG2  ILE   1          2HG2      ILE   1   0.941  -2.745   1.360
   11   3HG2  ILE   1          3HG2      ILE   1   0.352  -3.809   0.086
   12   1HD1  ILE   1          1HD1      ILE   1   2.536  -3.534   1.610
   13   2HD1  ILE   1          2HD1      ILE   1   2.576  -2.600   3.105
   14   3HD1  ILE   1          3HD1      ILE   1   3.481  -4.110   2.984
   15    H    ASP   2           H        ASP   2  -0.846  -5.248   0.061
   16    HA   ASP   2           HA       ASP   2  -2.434  -4.963  -1.660
   17   1HB   ASP   2          1HB       ASP   2  -3.754  -6.240   0.623
   18   2HB   ASP   2          2HB       ASP   2  -4.880  -5.326  -0.382
   19    H    TYR   3           H        TYR   3  -4.185  -3.777   1.215
   20    HA   TYR   3           HA       TYR   3  -5.031  -1.391  -0.195
   21   1HB   TYR   3          1HB       TYR   3  -6.251  -0.954   1.835
   22   2HB   TYR   3          2HB       TYR   3  -6.320  -2.684   1.527
   23    HD1  TYR   3           HD1      TYR   3  -5.073  -4.267   2.919
   24    HD2  TYR   3           HD2      TYR   3  -4.930  -0.040   3.659
   25    HE1  TYR   3           HE1      TYR   3  -4.089  -4.691   5.156
   26    HE2  TYR   3           HE2      TYR   3  -3.945  -0.463   5.893
   27    HH   TYR   3           HH       TYR   3  -2.775  -2.141   7.095
   28    H    TRP   4           H        TRP   4  -2.905  -1.793   2.685
   29    HA   TRP   4           HA       TRP   4  -1.969   0.469   3.574
   30   1HB   TRP   4          1HB       TRP   4  -0.303  -1.574   2.115
   31   2HB   TRP   4          2HB       TRP   4   0.426  -0.284   3.047
   32    HD1  TRP   4           HD1      TRP   4  -2.210  -3.084   3.636
   33    HE1  TRP   4           HE1      TRP   4  -1.901  -3.961   6.030
   34    HE3  TRP   4           HE3      TRP   4   1.542  -0.035   5.199
   35    HZ2  TRP   4           HZ2      TRP   4  -0.270  -3.444   8.315
   36    HZ3  TRP   4           HZ3      TRP   4   2.470  -0.240   7.491
   37    HH2  TRP   4           HH2      TRP   4   1.567  -1.946   9.051
   38    H    LEU   5           H        LEU   5  -0.891  -0.453   0.310
   39    HA   LEU   5           HA       LEU   5   0.507   1.683  -0.612
   40   1HB   LEU   5          1HB       LEU   5   0.100  -0.084  -2.080
   41   2HB   LEU   5          2HB       LEU   5  -1.633  -0.073  -1.770
   42    HG   LEU   5           HG       LEU   5  -1.706   2.182  -2.955
   43   1HD1  LEU   5          1HD1      LEU   5   1.147   1.345  -3.460
   44   2HD1  LEU   5          2HD1      LEU   5   0.288   2.361  -4.618
   45   3HD1  LEU   5          3HD1      LEU   5   0.533   2.922  -2.964
   46   1HD2  LEU   5          1HD2      LEU   5  -1.032  -0.453  -4.229
   47   2HD2  LEU   5          2HD2      LEU   5  -2.566   0.419  -4.219
   48   3HD2  LEU   5          3HD2      LEU   5  -1.246   0.967  -5.253
   49    H    ALA   6           H        ALA   6  -3.093   1.631  -0.642
   50    HA   ALA   6           HA       ALA   6  -3.156   4.510  -1.322
   51   1HB   ALA   6          1HB       ALA   6  -4.788   2.178  -1.616
   52   2HB   ALA   6          2HB       ALA   6  -5.719   3.385  -0.728
   53   3HB   ALA   6          3HB       ALA   6  -5.048   3.778  -2.311
   54    H    HIS   7           H        HIS   7  -2.508   3.085   1.498
   55    HA   HIS   7           HA       HIS   7  -4.261   4.940   3.076
   56   1HB   HIS   7          1HB       HIS   7  -3.087   2.283   3.955
   57   2HB   HIS   7          2HB       HIS   7  -4.345   3.215   4.766
   58    HD1  HIS   7           HD1      HIS   7  -6.483   1.934   4.469
   59    HD2  HIS   7           HD2      HIS   7  -4.236   1.990   0.966
   60    HE1  HIS   7           HE1      HIS   7  -7.866   0.760   2.691
   61    HE2  HIS   7           HE2      HIS   7  -6.512   0.809   0.559
   62    H    LYS   8           H        LYS   8  -2.105   3.380   5.102
   63    HA   LYS   8           HA       LYS   8  -0.133   4.086   6.187
   64   1HB   LYS   8          1HB       LYS   8   0.374   5.438   3.519
   65   2HB   LYS   8          2HB       LYS   8   1.583   4.906   4.687
   66   1HG   LYS   8          1HG       LYS   8   0.041   2.624   4.199
   67   2HG   LYS   8          2HG       LYS   8   0.235   3.372   2.614
   68   1HD   LYS   8          1HD       LYS   8   2.692   3.517   3.021
   69   2HD   LYS   8          2HD       LYS   8   2.461   2.665   4.549
   70   1HE   LYS   8          1HE       LYS   8   2.122   0.641   3.516
   71   2HE   LYS   8          2HE       LYS   8   1.273   1.374   2.140
   72   1HZ   LYS   8          1HZ       LYS   8   4.181   1.677   2.666
   73   2HZ   LYS   8          2HZ       LYS   8   3.528   0.560   1.570
   74   3HZ   LYS   8          3HZ       LYS   8   3.331   2.226   1.302
   75    H    ALA   9           H        ALA   9   0.903   6.079   7.063
   76    HA   ALA   9           HA       ALA   9  -0.831   8.057   7.963
   77   1HB   ALA   9          1HB       ALA   9   1.697   7.455   8.421
   78   2HB   ALA   9          2HB       ALA   9   2.010   8.730   7.244
   79   3HB   ALA   9          3HB       ALA   9   1.124   9.095   8.725
   80    H    LEU  10           H        LEU  10  -2.233   8.870   6.322
   81    HA   LEU  10           HA       LEU  10  -0.918  10.728   4.373
   82   1HB   LEU  10          1HB       LEU  10  -1.534   8.693   3.202
   83   2HB   LEU  10          2HB       LEU  10  -3.140   8.712   3.930
   84    HG   LEU  10           HG       LEU  10  -2.567  11.231   2.597
   85   1HD1  LEU  10          1HD1      LEU  10  -1.157   9.647   1.212
   86   2HD1  LEU  10          2HD1      LEU  10  -2.639   8.770   0.830
   87   3HD1  LEU  10          3HD1      LEU  10  -2.451  10.448   0.321
   88   1HD2  LEU  10          1HD2      LEU  10  -4.676   9.107   2.658
   89   2HD2  LEU  10          2HD2      LEU  10  -4.821  10.837   2.967
   90   3HD2  LEU  10          3HD2      LEU  10  -4.686  10.245   1.312
   91    H    ALA  11           H        ALA  11  -1.575  12.712   5.175
   92    HA   ALA  11           HA       ALA  11  -4.511  13.146   5.503
   93   1HB   ALA  11          1HB       ALA  11  -3.282  12.606   7.685
   94   2HB   ALA  11          2HB       ALA  11  -2.436  14.139   7.472
   95   3HB   ALA  11          3HB       ALA  11  -4.189  14.120   7.670
   96   1HN   NH2  12          1HN       NH2  13  -4.425  15.842   6.262
   97   2HN   NH2  12          2HN       NH2  13  -3.628  16.763   5.080
  Start of MODEL   39
    1   1H    ACE   0          1H        ACE  14  -0.512  -8.957   3.911
    2   2H    ACE   0          2H        ACE  14  -1.407  -9.315   2.435
    3   3H    ACE   0          3H        ACE  14  -2.254  -9.218   3.978
    4    H    ILE   1           H        ILE   1   0.243  -6.992   2.772
    5    HA   ILE   1           HA       ILE   1  -0.978  -4.628   3.569
    6    HB   ILE   1           HB       ILE   1   0.960  -5.469   1.489
    7   1HG1  ILE   1          1HG1      ILE   1   2.252  -3.616   2.670
    8   2HG1  ILE   1          2HG1      ILE   1   0.870  -3.479   3.761
    9   1HG2  ILE   1          1HG2      ILE   1  -0.738  -3.079   1.167
   10   2HG2  ILE   1          2HG2      ILE   1   0.989  -2.730   1.146
   11   3HG2  ILE   1          3HG2      ILE   1   0.308  -3.877  -0.005
   12   1HD1  ILE   1          1HD1      ILE   1   2.368  -6.064   3.252
   13   2HD1  ILE   1          2HD1      ILE   1   2.686  -4.994   4.618
   14   3HD1  ILE   1          3HD1      ILE   1   1.117  -5.782   4.463
   15    H    ASP   2           H        ASP   2  -0.916  -5.277   0.108
   16    HA   ASP   2           HA       ASP   2  -2.572  -5.014  -1.552
   17   1HB   ASP   2          1HB       ASP   2  -3.857  -6.094   0.876
   18   2HB   ASP   2          2HB       ASP   2  -4.971  -5.304  -0.241
   19    H    TYR   3           H        TYR   3  -4.224  -3.693   1.314
   20    HA   TYR   3           HA       TYR   3  -5.053  -1.340  -0.158
   21   1HB   TYR   3          1HB       TYR   3  -6.215  -0.811   1.890
   22   2HB   TYR   3          2HB       TYR   3  -6.337  -2.546   1.625
   23    HD1  TYR   3           HD1      TYR   3  -5.020  -4.126   2.984
   24    HD2  TYR   3           HD2      TYR   3  -4.903   0.107   3.695
   25    HE1  TYR   3           HE1      TYR   3  -3.986  -4.526   5.202
   26    HE2  TYR   3           HE2      TYR   3  -3.870  -0.292   5.912
   27    HH   TYR   3           HH       TYR   3  -3.984  -2.939   7.535
   28    H    TRP   4           H        TRP   4  -2.853  -1.705   2.673
   29    HA   TRP   4           HA       TRP   4  -1.867   0.580   3.470
   30   1HB   TRP   4          1HB       TRP   4  -0.268  -1.545   2.047
   31   2HB   TRP   4          2HB       TRP   4   0.506  -0.230   2.908
   32    HD1  TRP   4           HD1      TRP   4  -2.131  -2.979   3.649
   33    HE1  TRP   4           HE1      TRP   4  -1.797  -3.762   6.072
   34    HE3  TRP   4           HE3      TRP   4   1.637   0.131   5.051
   35    HZ2  TRP   4           HZ2      TRP   4  -0.143  -3.153   8.316
   36    HZ3  TRP   4           HZ3      TRP   4   2.587   0.016   7.340
   37    HH2  TRP   4           HH2      TRP   4   1.701  -1.625   8.976
   38    H    LEU   5           H        LEU   5  -0.920  -0.474   0.205
   39    HA   LEU   5           HA       LEU   5   0.486   1.603  -0.840
   40   1HB   LEU   5          1HB       LEU   5  -0.008  -0.191  -2.244
   41   2HB   LEU   5          2HB       LEU   5  -1.722  -0.157  -1.849
   42    HG   LEU   5           HG       LEU   5  -1.843   2.061  -3.095
   43   1HD1  LEU   5          1HD1      LEU   5   0.941   1.148  -3.864
   44   2HD1  LEU   5          2HD1      LEU   5   0.020   2.322  -4.804
   45   3HD1  LEU   5          3HD1      LEU   5   0.478   2.689  -3.142
   46   1HD2  LEU   5          1HD2      LEU   5  -1.457  -0.663  -4.173
   47   2HD2  LEU   5          2HD2      LEU   5  -2.779   0.473  -4.437
   48   3HD2  LEU   5          3HD2      LEU   5  -1.285   0.627  -5.363
   49    H    ALA   6           H        ALA   6  -3.114   1.611  -0.763
   50    HA   ALA   6           HA       ALA   6  -3.146   4.479  -1.487
   51   1HB   ALA   6          1HB       ALA   6  -4.701   2.341  -2.090
   52   2HB   ALA   6          2HB       ALA   6  -5.607   2.999  -0.727
   53   3HB   ALA   6          3HB       ALA   6  -5.293   4.001  -2.143
   54    H    HIS   7           H        HIS   7  -2.550   3.006   1.366
   55    HA   HIS   7           HA       HIS   7  -4.182   4.987   2.925
   56   1HB   HIS   7          1HB       HIS   7  -3.153   2.292   3.859
   57   2HB   HIS   7          2HB       HIS   7  -4.375   3.300   4.631
   58    HD1  HIS   7           HD1      HIS   7  -6.543   2.065   4.360
   59    HD2  HIS   7           HD2      HIS   7  -4.308   2.017   0.850
   60    HE1  HIS   7           HE1      HIS   7  -7.965   0.912   2.600
   61    HE2  HIS   7           HE2      HIS   7  -6.621   0.905   0.462
   62    H    LYS   8           H        LYS   8  -1.158   4.535   1.825
   63    HA   LYS   8           HA       LYS   8   0.334   4.955   4.338
   64   1HB   LYS   8          1HB       LYS   8   1.062   4.841   1.395
   65   2HB   LYS   8          2HB       LYS   8   2.248   5.032   2.688
   66   1HG   LYS   8          1HG       LYS   8   0.673   2.880   3.519
   67   2HG   LYS   8          2HG       LYS   8   0.883   2.621   1.787
   68   1HD   LYS   8          1HD       LYS   8   3.051   2.983   3.867
   69   2HD   LYS   8          2HD       LYS   8   2.746   1.562   2.869
   70   1HE   LYS   8          1HE       LYS   8   3.064   3.417   0.917
   71   2HE   LYS   8          2HE       LYS   8   4.131   4.093   2.163
   72   1HZ   LYS   8          1HZ       LYS   8   5.010   1.785   2.459
   73   2HZ   LYS   8          2HZ       LYS   8   4.170   1.343   1.050
   74   3HZ   LYS   8          3HZ       LYS   8   5.403   2.504   0.970
   75    H    ALA   9           H        ALA   9   2.267   6.790   3.344
   76    HA   ALA   9           HA       ALA   9   1.157   9.307   4.026
   77   1HB   ALA   9          1HB       ALA   9   3.611   8.338   3.739
   78   2HB   ALA   9          2HB       ALA   9   3.472   9.055   2.134
   79   3HB   ALA   9          3HB       ALA   9   3.312  10.068   3.568
   80    H    LEU  10           H        LEU  10  -0.616  10.057   2.856
   81    HA   LEU  10           HA       LEU  10  -0.222  11.130   0.213
   82   1HB   LEU  10          1HB       LEU  10  -0.381   8.504   0.038
   83   2HB   LEU  10          2HB       LEU  10  -2.110   8.790   0.234
   84    HG   LEU  10           HG       LEU  10  -1.797  10.565  -1.643
   85   1HD1  LEU  10          1HD1      LEU  10   0.697  10.456  -1.570
   86   2HD1  LEU  10          2HD1      LEU  10   0.613   8.790  -2.141
   87   3HD1  LEU  10          3HD1      LEU  10   0.051  10.105  -3.173
   88   1HD2  LEU  10          1HD2      LEU  10  -2.200   7.684  -1.684
   89   2HD2  LEU  10          2HD2      LEU  10  -3.017   8.934  -2.621
   90   3HD2  LEU  10          3HD2      LEU  10  -1.498   8.251  -3.199
   91    H    ALA  11           H        ALA  11  -1.643  12.825   0.156
   92    HA   ALA  11           HA       ALA  11  -4.298  12.500   1.514
   93   1HB   ALA  11          1HB       ALA  11  -2.201  14.664   1.682
   94   2HB   ALA  11          2HB       ALA  11  -3.887  15.014   2.063
   95   3HB   ALA  11          3HB       ALA  11  -3.003  13.809   3.000
   96   1HN   NH2  12          1HN       NH2  13  -5.501  14.870   0.779
   97   2HN   NH2  12          2HN       NH2  13  -5.547  15.043  -0.910
  Start of MODEL   40
    1   1H    ACE   0          1H        ACE  14  -2.214  -9.538   2.653
    2   2H    ACE   0          2H        ACE  14  -1.439  -9.248   4.210
    3   3H    ACE   0          3H        ACE  14  -0.477  -9.241   2.733
    4    H    ILE   1           H        ILE   1   0.233  -7.124   2.637
    5    HA   ILE   1           HA       ILE   1  -1.052  -4.813   3.528
    6    HB   ILE   1           HB       ILE   1   0.978  -5.527   1.490
    7   1HG1  ILE   1          1HG1      ILE   1   0.763  -3.635   3.844
    8   2HG1  ILE   1          2HG1      ILE   1   1.667  -5.151   3.761
    9   1HG2  ILE   1          1HG2      ILE   1  -0.755  -3.154   1.213
   10   2HG2  ILE   1          2HG2      ILE   1   0.960  -2.770   1.257
   11   3HG2  ILE   1          3HG2      ILE   1   0.339  -3.884   0.043
   12   1HD1  ILE   1          1HD1      ILE   1   2.542  -3.490   1.612
   13   2HD1  ILE   1          2HD1      ILE   1   2.559  -2.523   3.087
   14   3HD1  ILE   1          3HD1      ILE   1   3.464  -4.035   3.013
   15    H    ASP   2           H        ASP   2  -0.850  -5.323   0.051
   16    HA   ASP   2           HA       ASP   2  -2.418  -4.979  -1.673
   17   1HB   ASP   2          1HB       ASP   2  -4.132  -5.889   0.651
   18   2HB   ASP   2          2HB       ASP   2  -4.801  -5.601  -0.953
   19    H    TYR   3           H        TYR   3  -4.201  -3.826   1.201
   20    HA   TYR   3           HA       TYR   3  -5.046  -1.446  -0.218
   21   1HB   TYR   3          1HB       TYR   3  -6.260  -0.985   1.822
   22   2HB   TYR   3          2HB       TYR   3  -6.363  -2.711   1.491
   23    HD1  TYR   3           HD1      TYR   3  -5.097  -4.335   2.839
   24    HD2  TYR   3           HD2      TYR   3  -4.976  -0.127   3.682
   25    HE1  TYR   3           HE1      TYR   3  -4.124  -4.809   5.071
   26    HE2  TYR   3           HE2      TYR   3  -4.006  -0.599   5.914
   27    HH   TYR   3           HH       TYR   3  -2.815  -2.317   7.070
   28    H    TRP   4           H        TRP   4  -2.939  -1.831   2.682
   29    HA   TRP   4           HA       TRP   4  -2.000   0.437   3.557
   30   1HB   TRP   4          1HB       TRP   4  -0.325  -1.614   2.109
   31   2HB   TRP   4          2HB       TRP   4   0.395  -0.321   3.048
   32    HD1  TRP   4           HD1      TRP   4  -2.214  -3.148   3.599
   33    HE1  TRP   4           HE1      TRP   4  -1.932  -4.019   6.001
   34    HE3  TRP   4           HE3      TRP   4   1.452  -0.030   5.230
   35    HZ2  TRP   4           HZ2      TRP   4  -0.355  -3.465   8.319
   36    HZ3  TRP   4           HZ3      TRP   4   2.339  -0.211   7.540
   37    HH2  TRP   4           HH2      TRP   4   1.440  -1.929   9.088
   38    H    LEU   5           H        LEU   5  -0.924  -0.521   0.310
   39    HA   LEU   5           HA       LEU   5   0.479   1.571  -0.669
   40   1HB   LEU   5          1HB       LEU   5  -0.070  -0.285  -2.032
   41   2HB   LEU   5          2HB       LEU   5  -1.801  -0.034  -1.817
   42    HG   LEU   5           HG       LEU   5  -1.663   2.051  -3.123
   43   1HD1  LEU   5          1HD1      LEU   5   1.260   1.275  -3.343
   44   2HD1  LEU   5          2HD1      LEU   5   0.490   2.503  -4.348
   45   3HD1  LEU   5          3HD1      LEU   5   0.606   2.737  -2.604
   46   1HD2  LEU   5          1HD2      LEU   5  -1.496  -0.566  -4.052
   47   2HD2  LEU   5          2HD2      LEU   5  -1.922   0.842  -5.026
   48   3HD2  LEU   5          3HD2      LEU   5  -0.252   0.273  -4.979
   49    H    ALA   6           H        ALA   6  -3.123   1.607  -0.619
   50    HA   ALA   6           HA       ALA   6  -3.125   4.475  -1.343
   51   1HB   ALA   6          1HB       ALA   6  -4.844   2.174  -1.525
   52   2HB   ALA   6          2HB       ALA   6  -5.714   3.486  -0.729
   53   3HB   ALA   6          3HB       ALA   6  -5.013   3.736  -2.328
   54    H    HIS   7           H        HIS   7  -2.358   3.241   1.492
   55    HA   HIS   7           HA       HIS   7  -4.140   5.106   3.030
   56   1HB   HIS   7          1HB       HIS   7  -2.922   2.526   4.054
   57   2HB   HIS   7          2HB       HIS   7  -4.218   3.471   4.784
   58    HD1  HIS   7           HD1      HIS   7  -6.318   2.124   4.540
   59    HD2  HIS   7           HD2      HIS   7  -4.005   1.997   1.083
   60    HE1  HIS   7           HE1      HIS   7  -7.636   0.787   2.829
   61    HE2  HIS   7           HE2      HIS   7  -6.240   0.720   0.723
   62    H    LYS   8           H        LYS   8  -1.220   3.214   3.877
   63    HA   LYS   8           HA       LYS   8   0.716   3.926   5.024
   64   1HB   LYS   8          1HB       LYS   8   0.407   6.182   3.021
   65   2HB   LYS   8          2HB       LYS   8   1.914   5.538   3.677
   66   1HG   LYS   8          1HG       LYS   8  -0.049   3.971   1.976
   67   2HG   LYS   8          2HG       LYS   8   1.458   4.677   1.390
   68   1HD   LYS   8          1HD       LYS   8   2.437   3.311   3.485
   69   2HD   LYS   8          2HD       LYS   8   1.032   2.303   3.140
   70   1HE   LYS   8          1HE       LYS   8   2.574   1.323   1.699
   71   2HE   LYS   8          2HE       LYS   8   1.942   2.585   0.623
   72   1HZ   LYS   8          1HZ       LYS   8   4.172   3.106   2.497
   73   2HZ   LYS   8          2HZ       LYS   8   4.453   2.502   0.937
   74   3HZ   LYS   8          3HZ       LYS   8   3.702   4.012   1.138
   75    H    ALA   9           H        ALA   9   1.625   6.582   5.371
   76    HA   ALA   9           HA       ALA   9  -0.130   7.444   7.590
   77   1HB   ALA   9          1HB       ALA   9   2.671   7.531   6.833
   78   2HB   ALA   9          2HB       ALA   9   2.112   9.129   7.329
   79   3HB   ALA   9          3HB       ALA   9   1.949   7.759   8.426
   80    H    LEU  10           H        LEU  10  -1.532   7.957   5.324
   81    HA   LEU  10           HA       LEU  10  -1.030  10.842   4.685
   82   1HB   LEU  10          1HB       LEU  10  -1.639   8.473   3.161
   83   2HB   LEU  10          2HB       LEU  10  -2.928   9.657   2.936
   84    HG   LEU  10           HG       LEU  10  -0.779  11.287   2.746
   85   1HD1  LEU  10          1HD1      LEU  10   0.776   9.354   3.014
   86   2HD1  LEU  10          2HD1      LEU  10   0.104   8.645   1.546
   87   3HD1  LEU  10          3HD1      LEU  10   0.979  10.175   1.466
   88   1HD2  LEU  10          1HD2      LEU  10  -2.758  10.711   1.130
   89   2HD2  LEU  10          2HD2      LEU  10  -1.282  11.398   0.455
   90   3HD2  LEU  10          3HD2      LEU  10  -1.581   9.664   0.339
   91    H    ALA  11           H        ALA  11  -3.162  12.041   4.201
   92    HA   ALA  11           HA       ALA  11  -5.236  12.849   4.990
   93   1HB   ALA  11          1HB       ALA  11  -5.348   9.947   4.722
   94   2HB   ALA  11          2HB       ALA  11  -6.467  10.528   5.956
   95   3HB   ALA  11          3HB       ALA  11  -6.569  11.150   4.309
   96   1HN   NH2  12          1HN       NH2  13  -6.700  12.674   7.165
   97   2HN   NH2  12          2HN       NH2  13  -5.810  12.578   8.607