*HEADER    PROTEIN BINDING                         09-SEP-11   2LJ9              
*TITLE     PARTIAL 3D STRUCTURE OF THE C-TERMINAL PART OF THE FREE ARABIDOPSIS   
*TITLE    2 THALIANA CP12-2 IN ITS OXIDIZED FORM                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CP12 DOMAIN-CONTAINING PROTEIN 2;                          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: UNP RESIDUES 54-131;                                       
*COMPND   5 SYNONYM: CP12 PROTEIN-LIKE PROTEIN, PUTATIVE CP12 PROTEIN;           
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ARABIDOPSIS THALIANA;                           
*SOURCE   3 ORGANISM_COMMON: MOUSE-EAR CRESS,THALE-CRESS;                        
*SOURCE   4 ORGANISM_TAXID: 3702;                                                
*SOURCE   5 GENE: AT3G62410, CP12-2, T12C14_110;                                 
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
*SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
*SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28A(+)                                  
*KEYWDS    HELIX, PROTEIN BINDING, INTRINSICALLY DISORDERED PROTEIN              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    X.TRIVELLI, F.SPARLA, L.MARRI, P.TROST                                
*REVDAT   1   25-APR-12 2LJ9    0                                                


{+ file: accept.inp +}
{+ directory: nmr_calc +}
{+ description: determine accepted structures and generate  
                ensemble averages +}
{+ authors: Gregory Warren, Michael Nilges, Axel Brunger +}
{+ copyright: Yale University +}

{- Guidelines for using this file:
   - all strings must be quoted by double-quotes
   - logical variables (true/false) are not quoted
   - do not remove any evaluate statements from the file -}

{- begin block parameter definition -} define(

{======================= molecular structure =========================}

{* parameter file(s) *}
{===>} par.1="CNS_TOPPAR:protein-allhdg.param";
{===>} par.2="";
{===>} par.3="";
{===>} par.4="";
{===>} par.5="";

{* structure file(s) *}
{===>} struct.1="generate_seq.mtf";
{===>} struct.2="";
{===>} struct.3="";
{===>} struct.4="";
{===>} struct.5="";

{* input reference coordinate file *}
{===>} pdb.in.file.1="shortcp12_extended.pdb";

{========================== atom selection ===========================}

{* input "backbone" selection criteria for average structure generation *}
{* for protein      (name n or name ca or name c)
   for nucleic acid (name O5' or name C5' or name C4' or name C3' 
                     or name O3' or name P) *}
{===>} pdb.atom.select=(name n or name ca or name c);

{================== average and print selections =====================}

{* Select whether the average will be generated from either trial or  
   accepted structures and whether to print accepted structures. If
   the input coor and output coor names are different then the 
   printing format is as follows: output coor = pdb.out.name + _#.pdb 
   otherwise output coor = pdb.out.name + _#.pdb
   accepted = pdb.out.name + a_#.pdb *} 

{* number of structures in the ensemble *}
{===>} pdb.end.count=25;

{* print accepted structures *}
{+ choice: true false +}
{===>} flg.print.accept=true;

{* Select to calculate an average structure for either the trial or  
   accepted structures. *}

{* calculate average values for the ensemble? *}
{+ choice: true false +}
{===>} flg.calc.ave.struct=true;

{* calculate an average for the accepted structures? If calculate an 
   average for accepted is false then an average for the trial 
   ensemble will be calculated. *}
{+ choice: true false +}
{===>} flg.calc.ave.accpt=true;

{* calculate average coordinates for the accepted structures? 
   False will print the average values to a text file *}
{+ choice: true false +}
{===>} flg.calc.coor.accpt=true;

{* minimize average coordinate? *}
{+ choice: true false +}
{===>} flg.min.ave.coor=true;

{* calculate a pairwise rmsd? *}
{+ choice: true false +}
{===>} flg.calc.ave.pair=true;

{* generate a rms difference plot table on a per residue basis? *}
{+ choice: true false +}
{===>} flg.plot.rms=true;

{====================== acceptance selections =========================}
{* Input acceptance criteria.  All selections containing negative 
   values will be ignored, except for total energy and vdw energy. *}

{* select using total energy? *}
{+ choice: true false +}
{===>} nmr.ener.flag=true;
{* total energy cutoff value *}
{===>} nmr.ener.val=400;

{* select using bonds? *}
{+ choice: true false +}
{===>} nmr.bond.flag=false;
{* rmsd cutoff *}
{===>} nmr.bond.rms=0.01;
{* cutoff value *}
{===>} nmr.bond.cut=0.05;
{* number of violations *}
{===>} nmr.bond.viol=-1;

{* select using angles? *}
{+ choice: true false +}
{===>} nmr.angl.flag=false;
{* rmsd cutoff *}
{===>} nmr.angl.rms=1.0;
{* cutoff value *}
{===>} nmr.angl.cut=5.0;
{* number of violations *}
{===>} nmr.angl.viol=-1;

{* select using impropers? *}
{+ choice: true false +}
{===>} nmr.impr.flag=false;
{* rmsd cutoff *}
{===>} nmr.impr.rms=1.0;
{* cutoff value *}
{===>} nmr.impr.cut=5.0;
{* number of violations *}
{===>} nmr.impr.viol=-1;

{* select using dihedrals? *}
{+ choice: true false +}
{===>} nmr.dihe.flag=false;
{* rmsd cutoff *}
{===>} nmr.dihe.rms=1.0;
{* cutoff value *}
{===>} nmr.dihe.cut=30.0;
{* number of violations *}
{===>} nmr.dihe.viol=-1;

{* select using vdw? *}
{+ choice: true false +}
{===>} nmr.vdw.flag=false;
{* calculate vdw using repel or LJ? *}
{+ choice: "repel" "LJ" +}
{===>} nmr.vdw.repel="repel";
{* energy value *}
{===>} nmr.vdw.ener=0;
{* cutoff value *}
{===>} nmr.vdw.cut=1.6;
{* number of violations *}
{===>} nmr.vdw.viol=-1;

{* select using noes? *}
{+ choice: true false +}
{===>} nmr.noe.flag=false;
{* rmsd cutoff *}
{===>} nmr.noe.rms=-1;
{* cutoff value *}
{===>} nmr.noe.cut=0.5;
{* number of violations *}
{===>} nmr.noe.viol=0;

{* select using 3-bond homonuclear j-coupling? *}
{+ choice: true false +}
{===>} nmr.jcoup.flag=false;
{* rmsd cutoff *}
{===>} nmr.jcoup.rms=-1;
{* cutoff value *}
{===>} nmr.jcoup.cut=1.0;
{* number of violations *}
{===>} nmr.jcoup.viol=0;

{* select using 1-bond heteronuclear j-coupling? *}
{+ choice: true false +}
{===>} nmr.oneb.flag=false;
{* rmsd cutoff *}
{===>} nmr.oneb.rms=-1;
{* cutoff value *}
{===>} nmr.oneb.cut=1.0;
{* number of violations *}
{===>} nmr.oneb.viol=-1;

{* select using alpha and beta carbon chemical shifts? *}
{+ choice: true false +}
{===>} nmr.carb.flag=false;
{* rmsd cutoff for alpha *}
{===>} nmr.carb.rms.a=-1;
{* rmsd cutoff for beta *}
{===>} nmr.carb.rms.b=-1;
{* cutoff value *}
{===>} nmr.carb.cut=1.0;
{* number of violations *}
{===>} nmr.carb.viol=0;

{* select using proton chemical shifts? *}
{+ choice: true false +}
{===>} nmr.prot.flag=false;
{* rmsd cutoff *}
{===>} nmr.prot.rms=-1;
{* cutoff value *}
{===>} nmr.prot.cut=0.3;
{* number of violations *}
{===>} nmr.prot.viol=-1;

{* select using diffusion anisotropy restraints *}
{+ choice: true false +}
{===>} nmr.dani.flag=false;
{* rmsd cutoff *}
{===>} nmr.dani.rms=-1;
{* cutoff value *}
{===>} nmr.dani.cut=1.0;
{* number of violations *}
{===>} nmr.dani.viol=-1;

{* select using susceptibility anisotropy restraints *}
{+ choice: true false +}
{===>} nmr.sani.flag=false;
{* rmsd cutoff *}
{===>} nmr.sani.rms=-1;
{* cutoff value *}
{===>} nmr.sani.cut=1.0;
{* number of violations *}
{===>} nmr.sani.viol=-1;

{* select using dihedral angle restraints? *}
{+ choice: true false +}
{===>} nmr.cdih.flag=false;
{* rmsd cutoff *}
{===>} nmr.cdih.rms=-1;
{* cutoff value *}
{===>} nmr.cdih.cut=5.0;
{* number of violations *}
{===>} nmr.cdih.viol=0;

{* select using planarity restraints? *}
{+ choice: true false +}
{===>} nmr.plan.flag=false;
{* energy value *}
{===>} nmr.plan.ener=-1;
{* x rot cutoff *}
{===>} nmr.plan.x=-1;
{* y rot cutoff *}
{===>} nmr.plan.y=-1;
{* z rot cutoff *}
{===>} nmr.plan.z=-1;

{* select using NCS restraints? *}
{+ choice: true false +}
{===>} nmr.ncs.flag=false;
{* energy value *}
{===>} nmr.ncs.ener=-1;

{============================= noe data ===============================}

{- Important - if you do not have a particular data set then
   set the file name to null ("") -}

{* NOE distance restraints files. *}

{* restraint set 1 file *}
{===>} nmr.noe.file.1="cp12_noe_all20100820_5758.tbl";
{* restraint set 2 file *}
{===>} nmr.noe.file.2="cp12_noe_all20100820_6978.tbl";
{* restraint set 3 file *}
{===>} nmr.noe.file.3="cp12_noe_all20100820_6068.tbl";
{* restraint set 4 file *}
{===>} nmr.noe.file.4="hbond.tbl";
{* restraint set 5 file *}
{===>} nmr.noe.file.5="";

{* NOE averaging modes *}

{* restraint set 1 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.1="sum";
{* restraint set 2 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.2="sum";
{* restraint set 3 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.3="sum";
{* restraint set 4 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.4="sum";
{* restraint set 5 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.5="sum";

{* noe force value *}
{===>} nmr.noe.force=75;

{======================== hydrogen bond data ==========================}

{* hydrogen-bond distance restraints file. *}
{===>} nmr.noe.hbnd.file="";

{* enter hydrogen-bond distance averaging mode *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.hbnd="sum";

{======================= 3-bond J-coupling data =======================}
{* the default setup is for the phi dihedral *}

{* Class 1 *}

{* 3-bond J-coupling non-glycine restraints file *}
{===>} nmr.jcoup.file.1="";
{* 3-bond J-coupling non-glycine potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.jcoup.pot.1="harmonic";
{* 3-bond J-coupling non-glycine force value *}
{===>} nmr.jcoup.force.1.1=1;
{* 3-bond j-coupling multiple class force second value *}
{===>} nmr.jcoup.force.2.1=0;
{* 3-bond j-coupling Karplus coefficients *}
{* the default values are for phi *}
{===>} nmr.jcoup.coef.1.1=6.98;
{===>} nmr.jcoup.coef.2.1=-1.38;
{===>} nmr.jcoup.coef.3.1=1.72;
{===>} nmr.jcoup.coef.4.1=-60.0;

{* Class 2 *}

{* 3-bond j-coupling glycine restraints files *}
{* The potential for the glycine class must be multiple *}
{===>} nmr.jcoup.file.2="";
{* 3-bond J-coupling non-glycine potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.jcoup.pot.2="multiple";
{* 3-bond J-coupling first force value *}
{===>} nmr.jcoup.force.1.2=1;
{* 3-bond j-coupling glycine or multiple force second value *}
{===>} nmr.jcoup.force.2.2=0;
{* 3-bond j-coupling Karplus coefficients *}
{* the default values are for glycine phi *}
{===>} nmr.jcoup.coef.1.2=6.98;
{===>} nmr.jcoup.coef.2.2=-1.38;
{===>} nmr.jcoup.coef.3.2=1.72;
{===>} nmr.jcoup.coef.4.2=0.0;

{================ 1-bond heteronuclear J-coupling data ================}

{* Class 1 *}

{* 1-bond heteronuclear j-coupling file *}
{===>} nmr.oneb.file.1="";
{* 1-bond heteronuclear j-coupling potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.oneb.pot.1="harmonic";
{* 1-bond heteronuclear j-coupling force value *}
{===>} nmr.oneb.force.1=1.0;

{=============== alpha/beta carbon chemical shift data ================}

{* Class 1 *}

{* carbon, alpha and beta, chemical shift restraints file *}
{===>} nmr.carb.file.1="";
{* carbon, alpha and beta, chemical shift restraint potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.carb.pot.1="harmonic";
{* carbon, alpha and beta, chemical shift restraint force value *}
{===>} nmr.carb.force.1=0.5;

{===================== proton chemical shift data =====================}

{* Class 1 *}

{* class 1 proton chemical shift restraints file *}
{===>} nmr.prot.file.1="";
{* class 1 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.1="harmonic";
{* class 1 proton chemical shift force value *}
{===>} nmr.prot.force.1.1=7.5;
{* 2nd class 1 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.1=0;
{* class 1 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.1=0.3;

{* Class 2 *}

{* class 2 proton chemical shift restraints file *}
{===>} nmr.prot.file.2="";
{* class 2 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.2="harmonic";
{* class 2 proton chemical shift force value *}
{===>} nmr.prot.force.1.2=7.5;
{* 2nd class 2 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.2=0;
{* class 2 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.2=0.3;

{* Class 3 *}

{* class 3 proton chemical shift restraints file *}
{===>} nmr.prot.file.3="";
{* class 3 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.3="harmonic";
{* class 3 proton chemical shift force value *}
{===>} nmr.prot.force.1.3=7.5;
{* 2nd class 3 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.3=0;
{* class 3 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.3=0.3;

{* Class 4 *}

{* class 4 proton chemical shift restraints file *}
{===>} nmr.prot.file.4="";
{* class 4 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.4="multiple";
{* class 4 proton chemical shift force value *}
{===>} nmr.prot.force.1.4=7.5;
{* 2nd class 4 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.4=0;
{* class 4 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.4=0.3;

{================ diffusion anisotropy restraint data =================}

{* fixed or harmonically restrained external axis *}
{+ choice: "fixed" "harm" +}
{===>} nmr.dani.axis="harm";

{* Class 1 *}

{* diffusion anisotropy restraints file *}
{===>} nmr.dani.file.1="";
{* diffusion anisotropy potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.dani.pot.1="harmonic";
{* diffusion anisotropy initial force value *}
{===>} nmr.dani.force.init.1=0.01;
{* diffusion anisotropy final force value *}
{===>} nmr.dani.force.finl.1=1.0;
{* diffusion anisotropy coefficients *}
{* coef:      *}

{* Tc = 1/2(Dx+Dy+Dz) in  *} 
{===>} nmr.dani.coef.1.1=13.1;
{* anis = Dz/0.5*(Dx+Dy) *} 
{===>} nmr.dani.coef.2.1=2.1;
{* rhombicity = 1.5*(Dy-Dx)/(Dz-0.5*(Dy+Dx)) *} 
{===>} nmr.dani.coef.3.1=0.0;
{* wH in  *} 
{===>} nmr.dani.coef.4.1=600.13;
{* wN in  *}
{===>} nmr.dani.coef.5.1=60.82;

{============= susceptability anisotropy restraint data ===============}

{* fixed or harmonically restrained external axis *}
{+ choice: "fixed" "harm" +}
{===>} nmr.sani.axis="harm";

{* Class 1 *}

{* susceptability anisotropy restraints file *}
{===>} nmr.sani.file.1="";
{* susceptability anisotropy potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.sani.pot.1="harmonic";
{* susceptability anisotropy initial force value *}
{===>} nmr.sani.force.init.1=0.01;
{* susceptability anisotropy final force value *}
{===>} nmr.sani.force.finl.1=50.0;
{* susceptability anisotropy coefficients *}
{* coef:   ;
   a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi) *}

{* DFS = a0 *}
{===>} nmr.sani.coef.1.1=-0.0601;
{* axial = a0-a1-3/2*a2 *}
{===>} nmr.sani.coef.2.1=-8.02;
{* rhombicity = a2/a1 *}
{===>} nmr.sani.coef.3.1=0.4;

{======================== other restraint data ========================}

{* dihedral angle restraints file *}
{* Note: the restraint file MUST NOT contain restraints 
         dihedral or end *}
{===>} nmr.cdih.file="CNS_talos30.tbl";
{* dihedral angle restraints force value *}
{===>} nmr.cdih.force=200;


{* DNA-RNA base planarity restraints file *}
{* Note: include weights as $pscale in the restraint file *}
{===>} nmr.plan.file="";
{* input planarity scale factor - this will be written into $pscale *}
{===>} nmr.plan.scale=150;

{* NCS-restraints file *}
{* example is in inputs/xtal_data/eg1_ncs_restrain.dat *}
{===>} nmr.ncs.file="";

{======================== input/output files ==========================}

{* base name for input coordinate file(s) *}
{===>} pdb.in.name="shortcp12_noe5778_talos30";

{* base name for output coordinate file(s) *}
{===>} pdb.out.name="shortcp12_noe5778_talos30_400a";

{===========================================================================}
{         things below this line do not normally need to be changed         }
{         except for the torsion angle topology setup if you have           }
{         molecules other than protein or nucleic acid                      }
{===========================================================================}

 ) {- end block parameter definition -}

checkversion 1.2

evaluate ($log_level=quiet)

structure 
   if  (&struct.1 # "") then
      @@&struct.1 
   end if
   if  (&struct.2 # "") then
      @@&struct.2 
   end if
   if  (&struct.3 # "") then
      @@&struct.3 
   end if
   if  (&struct.4 # "") then
      @@&struct.4 
   end if
   if  (&struct.5 # "") then
      @@&struct.5 
   end if
end

if (&pdb.in.file.1 # "") then
   coor @@&pdb.in.file.1
else
   evaluate ($temp_file = &pdb.in.name+"_1.pdb")
   coor @@$temp_file
end if


parameter
   if (&par.1 # "") then
      @@&par.1
   end if
   if (&par.2 # "") then
      @@&par.2
   end if
   if (&par.3 # "") then
      @@&par.3
   end if
   if (&par.4 # "") then
      @@&par.4
   end if
   if (&par.5 # "") then
      @@&par.5
   end if
end

if ( $log_level = verbose ) then
  set message=normal echo=on end
else
  set message=off echo=off end
end if

{- Read experimental data -}

   @CNS_NMRMODULE:readdata ( nmr=&nmr;
                             flag=&flg;
                             output=$nmr; )

{- Read and store the number of NMR restraints -}

   @CNS_NMRMODULE:restraintnumber ( num=$num; )
   
{- Set mass values -}
   
do (fbeta=10) (all)
do (mass=100) (all)


evaluate ($nmr.trial.count = 0)    {- Initialize current structure number   -}
evaluate ($nmr.accept.count = 0)   {- Initialize number accepted            -}
evaluate ($nmr.counter  = 0)

@CNS_NMRMODULE:acceptinit  ( ave=$ave;            
                             ave2=$ave2;
                             ener1=$ener1;
                             ener2=$ener2;
                             flag=&flg;
                             nmr=&nmr; )
        
{- Count the number of residues and determine molecule type -}
identify (store9) (tag)
evaluate ($nmr.rsn.num = $SELECT)
identify (store9) ( tag and ( resn THY or resn CYT or resn GUA or
                              resn ADE or resn URI ))
evaluate ($nmr.nucl.num = $SELECT)    

if (&nmr.dani.axis = "harm") then
   do (harmonic=20.0) (resid 500 and name OO)
   do (harmonic=0.0) (resid 500 and name Z )
   do (harmonic=0.0) (resid 500 and name X )
   do (harmonic=0.0) (resid 500 and name Y )
   do (harmonic=0.0) (not (resid 500))
   restraints harmonic exponent=2 end
elseif (&nmr.sani.axis = "harm") then
   do (harmonic=20.0) (resid 500 and name OO)
   do (harmonic=0.0) (resid 500 and name Z )
   do (harmonic=0.0) (resid 500 and name X )
   do (harmonic=0.0) (resid 500 and name Y )
   do (harmonic=0.0) (not (resid 500))
   restraints harmonic exponent=2 end
end if

{- scaling of nmr restraint data -}
evaluate ($count = 1)
while (&exist%nmr.dani.file.$count=true) loop nloop
   evaluate ($clsname = "D"+encode($count))
   if (&nmr.dani.file.$count # "" ) then
      dani
         class $$clsname force &nmr.dani.force.finl.$count
      end
   end if
   evaluate ($count = $count + 1)
end loop nloop

evaluate ($count = 1)
while (&exist%nmr.sani.file.$count=true) loop nloop
   evaluate ($clsname = "S"+encode($count))
   if (&nmr.sani.file.$count # "" ) then
      sani
         class $$clsname force &nmr.sani.force.finl.$count
      end
   end if
   evaluate ($count = $count + 1)
end loop nloop

noe 
   scale * &nmr.noe.force
end
             
restraints dihedral
   scale = &nmr.cdih.force
end

{- set reference coordinates -}
if (&pdb.in.file.1 # "") then
   do (refx=x) ( all )
   do (refy=y) ( all )
   do (refz=z) ( all )
end if
        
{- Begin protocol to read in structures -- loop until done -}
while (&pdb.end.count > $nmr.counter) loop main

   evaluate ($nmr.trial.count = $nmr.trial.count + 1)
   evaluate ($input_coor = &pdb.in.name+"_"+encode($nmr.trial.count)+".pdb")

   set remarks=reset end 
   coor @@$input_coor

   if (&nmr.dani.axis = "fixed" ) then
      fix
         select=(resname ANI)
      end
   elseif (&nmr.sani.axis = "fixed" ) then
      fix
         select=(resname ANI)
      end
   end if

   flags exclude * 
         include bond angl dihe impr vdw elec
                 noe coup oneb carb prot dani   
                 sani cdih ncs plan harm end

   if (&nmr.vdw.repel="repel") then
      parameter
         nbonds
            repel=0.80
            rexp=2 irexp=2 rcon=1.
            nbxmod=3
            wmin=&nmr.vdw.cut
            cutnb=6.0 ctonnb=2.99 ctofnb=3.
         end
      end
   else 
      parameter         
     nbonds
        repel=0
            nbxmod=5
            wmin=&nmr.vdw.cut
            tolerance=0.5
        cutnb=11.5 ctonnb=9.5 ctofnb=10.5 
        rdie vswitch switch
     end
      end
   end if 

   igroup interaction ( all ) ( all ) weights * 1 end end

   @CNS_NMRMODULE:acceptprint ( ave=$ave;                 
                                ave2=$ave2;               
                                ener1=$ener1;               
                                ener2=$ener2;             
                                flag=&flg;               
                                md=&md;
                                nmr=&nmr;
                                num=$num;                 
                                output=$nmr;           
                                pdb=&pdb; )

end loop main

   @CNS_NMRMODULE:acceptavecalc ( ave=$ave;
                                  ave2=$ave2;
                                  ener1=$ener1;
                                  ener2=$ener2;
                                  flag=&flg;
                                  md=&md;
                                  nmr=&nmr;
                                  num=$num;
                              output=$nmr;
                              pdb=&pdb; )
 
 
stop


! Asp58:
assign (resid  57 and name C)       (resid  58 and name N)                      !talos OK -80 17
       (resid  58 and name CA)      (resid  58 and name C)       1.0  -80  30 2
assign (resid  58 and name N)       (resid  58 and name CA)                     !talos OK 129 15
       (resid  58 and name C)       (resid  59 and name N)       1.0  129  30 2
! Pro59:
assign (resid  58 and name C)       (resid  59 and name N)                      !talos not OK -59 5
       (resid  59 and name CA)      (resid  59 and name C)       1.0  -59  30 2
assign (resid  59 and name N)       (resid  59 and name CA)                     !talos not OK -28 7
       (resid  59 and name C)       (resid  60 and name N)       1.0  -28  30 2
! Leu60:
assign (resid  59 and name C)       (resid  60 and name N)                      !talos OK -64 10
       (resid  60 and name CA)      (resid  60 and name C)       1.0  -64  15 2
assign (resid  60 and name N)       (resid  60 and name CA)                     !talos OK -36 18
       (resid  60 and name C)       (resid  61 and name N)       1.0  -36  18 2
! Glu61:
assign (resid  60 and name C)       (resid  61 and name N)                      !talos OK -62 9
       (resid  61 and name CA)      (resid  61 and name C)       1.0  -62  15 2
assign (resid  61 and name N)       (resid  61 and name CA)                     !talos OK -39 12
       (resid  61 and name C)       (resid  62 and name N)       1.0  -39  15 2
! Glu62:
assign (resid  61 and name C)       (resid  62 and name N)                      !talos OK -64 5
       (resid  62 and name CA)      (resid  62 and name C)       1.0  -64  15 2
assign (resid  62 and name N)       (resid  62 and name CA)                     !talos OK -43 4
       (resid  62 and name C)       (resid  63 and name N)       1.0  -43  15 2
! Tyr63:
assign (resid  62 and name C)       (resid  63 and name N)                      !talos OK -63 4
       (resid  63 and name CA)      (resid  63 and name C)       1.0  -63  15 2
assign (resid  63 and name N)       (resid  63 and name CA)                     !talos OK -46 2
       (resid  63 and name C)       (resid  64 and name N)       1.0  -46  15 2
! Cys64:
assign (resid  63 and name C)       (resid  64 and name N)                      !talos OK -67 4
       (resid  64 and name CA)      (resid  64 and name C)       1.0  -67  15 2
assign (resid  64 and name N)       (resid  64 and name CA)                     !talos OK -35 5
       (resid  64 and name C)       (resid  65 and name N)       1.0  -35  15 2
! Lys65:
assign (resid  64 and name C)       (resid  65 and name N)                      !talos OK -69 12
       (resid  65 and name CA)      (resid  65 and name C)       1.0  -69  15 2
assign (resid  65 and name N)       (resid  65 and name CA)                     !talos OK -25 12
       (resid  65 and name C)       (resid  66 and name N)       1.0  -25  15 2
! Asp66:
assign (resid  65 and name C)       (resid  66 and name N)                      !talos OK -84 14
       (resid  66 and name CA)      (resid  66 and name C)       1.0  -84  15 2
assign (resid  66 and name N)       (resid  66 and name CA)                     !talos OK -13 21
       (resid  66 and name C)       (resid  67 and name N)       1.0  -13  21 2
! Asn67:
assign (resid  66 and name C)       (resid  67 and name N)                      !talos OK -112 32
       (resid  67 and name CA)      (resid  67 and name C)       1.0 -112  32 2
assign (resid  67 and name N)       (resid  67 and name CA)                     !talos OK 114 40
       (resid  67 and name C)       (resid  68 and name N)       1.0  114  40 2
! Pro68:
assign (resid  67 and name C)       (resid  68 and name N)                      !talos OK -60 6
       (resid  68 and name CA)      (resid  68 and name C)       1.0  -60  30 2
assign (resid  68 and name N)       (resid  68 and name CA)                     !talos OK -23 9
       (resid  68 and name C)       (resid  69 and name N)       1.0  -23  30 2
! Glu69:
assign (resid  68 and name C)       (resid  69 and name N)                      !talos OK -77 20
       (resid  69 and name CA)      (resid  69 and name C)       1.0  -77  30 2
assign (resid  69 and name N)       (resid  69 and name CA)                     !talos OK -20 19
       (resid  69 and name C)       (resid  70 and name N)       1.0  -20  30 2
! Thr70:
assign (resid  69 and name C)       (resid  70 and name N)                      !talos not OK -111 17
       (resid  70 and name CA)      (resid  70 and name C)       1.0 -111  30 2
assign (resid  70 and name N)       (resid  70 and name CA)                     !talos not OK 2 25
       (resid  70 and name C)       (resid  71 and name N)       1.0    2  30 2
! Asn71:
assign (resid  70 and name C)       (resid  71 and name N)                      !talos OK -57 6
       (resid  71 and name CA)      (resid  71 and name C)       1.0  -57  30 2
assign (resid  71 and name N)       (resid  71 and name CA)                     !talos OK -38 8
       (resid  71 and name C)       (resid  72 and name N)       1.0  -38  30 2
! Glu72:
assign (resid  71 and name C)       (resid  72 and name N)                      !talos OK -63 5
       (resid  72 and name CA)      (resid  72 and name C)       1.0  -63  30 2
assign (resid  72 and name N)       (resid  72 and name CA)                     !talos OK -35 16
       (resid  72 and name C)       (resid  73 and name N)       1.0  -35  30 2
! Cys73:
assign (resid  72 and name C)       (resid  73 and name N)                      !talos OK -83 18
       (resid  73 and name CA)      (resid  73 and name C)       1.0  -83  30 2
assign (resid  73 and name N)       (resid  73 and name CA)                     !talos OK -1 18
       (resid  73 and name C)       (resid  74 and name N)       1.0   -1  30 2
! Arg74:
assign (resid  73 and name C)       (resid  74 and name N)                      !talos OK -82 18
       (resid  74 and name CA)      (resid  74 and name C)       1.0  -82  30 2
assign (resid  74 and name N)       (resid  74 and name CA)                     !talos OK -12 28
       (resid  74 and name C)       (resid  75 and name N)       1.0  -12  30 2
!EDIT_HISTORY
! A(963)  nh_noetotal.pck   Fri Sep 15 16:42:03 1995 +0,5 Angstrom

!S57 HN
assign (resid 57 and name HN) (resid 57 and name HA) 2.0 0.2 1.4 !#A 2.9
!assign (resid 57 and name HN) (resid 57 and name HB#) 2.0 0.2 1.1 !#A 2.6B1&2
!or (resid 57 and name HN) (resid 56 and name HA2)          !A1ou2(down)
!assign (resid 57 and name HN) (resid 58 and name HN) 2.0 0.2 1.4 !#A 2.9 DOUBLON
assign (resid 57 and name HN) (resid 58 and name HA) 3.0 1.2 0.7 !#A 3.2(3.5)
assign (resid 57 and name HN) (resid 58 and name HB2) 3.0 1.2 1.2 !#A? 3.7(down)

!D58 HN
assign (resid 58 and name HN) (resid 58 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 58 and name HN) (resid 58 and name HB1) 2.0 0.2 1.2 !#A 2.7(3.2)
assign (resid 58 and name HN) (resid 58 and name HB2) 2.0 0.2 1.2 !#A 2.7(3.2)
assign (resid 58 and name HN) (resid 57 and name HN) 2.0 0.2 1.5 !#A 3.0
assign (resid 58 and name HN) (resid 57 and name HA) 2.0 0.2 0.9 !#A 2.4
assign (resid 58 and name HN) (resid 57 and name HB#) 3.0 1.2 1.5 !#A 4.0 B1&2
!EDIT_HISTORY
! A(963)  nh_noetotal.pck   Fri Sep 15 16:42:03 1995 +0,5 Angstrom

!L60 HN
assign (resid 60 and name HN) (resid 60 and name HA) 3.0 1.2 1.4 !#A 2.9
assign (resid 60 and name HN) (resid 60 and name HB#) 2.0 0.2 1.8 !#A 3.3B1&2
assign (resid 60 and name HN) (resid 60 and name HD#) 3.0 1.2 3.8 !#A 6.3D1#&D2#
assign (resid 60 and name HN) (resid 59 and name HA) 2.0 0.2 1.2 !#A 2.7
or (resid 60 and name HN) (resid 57 and name HA)
assign (resid 60 and name HN) (resid 59 and name HB1) 3.0 1.2 1.2 !#A 3.7B1ou2(up)
assign (resid 60 and name HN) (resid 59 and name HB2) 3.0 1.2 0.6 !#A 3.1B1ou2(down)
!assign (resid 60 and name HN) (resid 61 and name HN) 2.0 0.2 1.1 !#A 2.6 DOUBLON
assign (resid 60 and name HN) (resid 57 and name HB#) 2.0 0.2 2.6 !#A 4.1
assign (resid 60 and name HN) (resid 58 and name HA) 3.0 1.2 1.1 !#A 3.6

!E61 HN
assign (resid 61 and name HN) (resid 61 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 61 and name HN) (resid 61 and name HB#) 2.0 0.2 2.1 !#A 3.6 B1&2
assign (resid 61 and name HN) (resid 61 and name HG#) 3.0 1.2 2.4 !#A 4.9 G1&2
assign (resid 61 and name HN) (resid 60 and name HN) 2.0 0.2 1.5 !#A 3.0
assign (resid 61 and name HN) (resid 60 and name HA) 3.0 1.2 0.7 !#A 3.2
assign (resid 61 and name HN) (resid 60 and name HB#) 3.0 1.2 2.3 !#A 4.8 B1&2
assign (resid 61 and name HN) (resid 60 and name HG) 3.0 1.2 1.0 !#A 3.5
assign (resid 61 and name HN) (resid 62 and name HN) 3.0 1.2 0.8 !#A 3.3
assign (resid 61 and name HN) (resid 58 and name HB1) 3.0 1.2 1.1 !#A 3.6 B1ou2
or (resid 61 and name HN) (resid 58 and name HB2)

!E62 HN
assign (resid 62 and name HN) (resid 62 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 62 and name HN) (resid 62 and name HB#) 2.0 0.2 2.1 !#A 3.6B1&2
assign (resid 62 and name HN) (resid 62 and name HG#) 3.0 1.2 1.5 !#A 4.0G1&2
assign (resid 62 and name HN) (resid 61 and name HA) 2.0 0.2 1.5 !#A 3.0
assign (resid 62 and name HN) (resid 63 and name HN) 2.0 0.2 1.5 !#A 3.0
assign (resid 62 and name HN) (resid 64 and name HN) 3.0 1.2 1.8 !#A 3.3
assign (resid 62 and name HN) (resid 60 and name HB#) 3.0 1.2 2.3 !#A 4.8B1&2
assign (resid 62 and name HN) (resid 60 and name HD#) 3.0 1.2 3.9 !#A 6.4D1#&D2#

!Y63 HN
assign (resid 63 and name HN) (resid 63 and name HA) 2.0 0.2 1.4 !#A 2.9
or (resid 63 and name HN) (resid 60 and name HA)
assign (resid 63 and name HN) (resid 63 and name HB1) 3.0 1.2 0.5 !#A 2.6(3.1)B1ou2(up)->
assign (resid 63 and name HN) (resid 63 and name HB2) 3.0 1.2 0.1 !#A 2.6B1ou2(down)
assign (resid 63 and name HN) (resid 63 and name HD#) 3.0 1.2 4.7 !#A 6.8D1&2
!assign (resid 63 and name HN) (resid 62 and name HN) 2.0 0.2 0.5 !#A 2.0 DOUBLON
assign (resid 63 and name HN) (resid 62 and name HB#) 3.0 1.2 1.9 !#A 4.4B1&2
!assign (resid 63 and name HN) (resid 64 and name HN) 2.0 0.2 1.2 !#A 2.7 DOUBLON
!assign (resid 63 and name HN) (resid 64 and name HA) 3.0 1.2 0.9 !#A 3.4 STOP
assign (resid 63 and name HN) (resid 61 and name HA) 3.0 1.2 1.0 !#A 3.1->
!Y63 HD# D1&2
assign (resid 63 and name HD#) (resid 64 and name HA) 3.0 1.2 3.9 !#A 6.4
assign (resid 63 and name HD#) (resid 63 and name HA) 3.0 1.2 3.2 !#A 5.7
assign (resid 63 and name HD#) (resid 63 and name HB1) 2.0 0.2 3.8 !#A 5.3B1ou2(up)
assign (resid 63 and name HD#) (resid 63 and name HB2) 2.0 0.2 3.7 !#A 5.2B1ou2(down)
assign (resid 63 and name HD#) (resid 64 and name HN) 3.0 1.2 4.7 !#A 6.8
!assign (resid 63 and name HD#) (resid 63 and name HN) 3.0 1.2 4.7 !#A 6.8 DOUBLON
!Y63 HE# E1&2
assign (resid 63 and name HE#) (resid 64 and name HA) 3.0 1.2 4.1 !#A 6.1->
assign (resid 63 and name HE#) (resid 62 and name HA) 3.0 1.2 4.5 !#A 6.4->
assign (resid 63 and name HE#) (resid 65 and name HE#) 3.0 1.2 4.3 !#A 6.8
assign (resid 63 and name HE#) (resid 66 and name HB2) 3.0 1.2 4.0 !#A 6.5B1ou2(up)
assign (resid 63 and name HE#) (resid 67 and name HB1) 3.0 1.2 3.7 !#A 6.2B1ou2(up)
assign (resid 63 and name HE#) (resid 67 and name HB2) 3.0 1.2 3.9 !#A 6.4B1ou2(down)
!or (resid 63 and name HE#) (resid 62 and name HB#)                 !B1&2

!C64 HN
assign (resid 64 and name HN) (resid 64 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 64 and name HN) (resid 64 and name HB1) 3.0 1.2 0.6 !#A 3.1 B1ou2(up)
or (resid 64 and name HN) (resid 63 and name HB2)                      !B1ou2(down)
assign (resid 64 and name HN) (resid 64 and name HB#) 2.0 0.2 1.2 !#A 2.7 B1ou2(down)
assign (resid 64 and name HN) (resid 63 and name HN) 2.0 0.2 1.5 !#A 3.0
!assign (resid 64 and name HN) (resid 63 and name HD#) 3.0 1.2 3.2 !#A 5.7 D1&2 DOUBLON
assign (resid 64 and name HN) (resid 63 and name HB1) 3.0 1.2 1.1 !#A 3.6 B1ou2
assign (resid 64 and name HN) (resid 63 and name HB2) 2.0 0.2 1.5 !#A 3.0 B1ou2
assign (resid 64 and name HN) (resid 63 and name HA) 3.0 1.2 0.9 !#A 3.4
!assign (resid 64 and name HN) (resid 65 and name HN) 2.0 0.2 1.5 !#A 3.0 DOUBLON
assign (resid 64 and name HN) (resid 65 and name HD#) 3.0 1.2 2.9 !#A 5.4
or (resid 64 and name HN) (resid 60 and name HB#)
assign (resid 64 and name HN) (resid 61 and name HA) 3.0 1.2 1.4 !#A 3.9

!K65 HN
assign (resid 65 and name HN) (resid 65 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 65 and name HN) (resid 65 and name HB#) 2.0 0.2 2.2 !#A 3.7
assign (resid 65 and name HN) (resid 65 and name HG#) 3.0 1.2 2.4 !#A 4.9
assign (resid 65 and name HN) (resid 65 and name HD#) 3.0 1.2 2.0 !#A 4.5
assign (resid 65 and name HN) (resid 64 and name HN) 3.0 1.2 1.7 !#A 4.2
assign (resid 65 and name HN) (resid 64 and name HA) 3.0 1.2 0.7 !#A 3.2(3.5)
assign (resid 65 and name HN) (resid 64 and name HB#) 3.0 1.2 1.4 !#A 3.9 B1ou2(up)
assign (resid 65 and name HN) (resid 64 and name HB#) 3.0 1.2 1.2 !#A 3.7 B1ou2(down)
assign (resid 65 and name HN) (resid 66 and name HN) 3.0 1.2 0.5 !#A 4.1->3.0
assign (resid 65 and name HN) (resid 62 and name HB#) 3.0 1.2 2.7 !#A 5.2
!assign (resid 65 and name HN) (resid 72 and name HN) 3.0 1.2 1.1 !#A 3.6 STOP

!D66 HN
assign (resid 66 and name HN) (resid 66 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 66 and name HN) (resid 66 and name HB2) 3.0 1.2 0.7 !#A 3.2B1ou2(up)
assign (resid 66 and name HN) (resid 66 and name HB1) 2.0 0.2 1.5 !#A 2.6B1ou2(down)->
!or (resid 66 and name HN) (resid 67 and name HB#)                       !B1ou2(up)
assign (resid 66 and name HN) (resid 62 and name HB#) 3.0 1.2 1.3 !#A 4.3B1&2->
assign (resid 66 and name HN) (resid 65 and name HA) 3.0 1.2 0.6 !#A 3.1
assign (resid 66 and name HN) (resid 65 and name HB#) 3.0 1.2 1.4 !#A 3.9
!assign (resid 66 and name HN) (resid 65 and name HN) 2.0 0.2 1.2 !#A 2.7 DOUBLON
assign (resid 66 and name HN) (resid 67 and name HN) 2.0 0.2 1.0 !#A 2.5(3.0)

!N67 HN
assign (resid 67 and name HN) (resid 67 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 67 and name HN) (resid 67 and name HB1) 2.0 0.2 1.5 !#A 3.0
assign (resid 67 and name HN) (resid 67 and name HB2) 2.0 0.2 1.5 !#A 3.0
assign (resid 67 and name HN) (resid 67 and name HD21) 3.0 1.2 0.8 !#A 3.3
assign (resid 67 and name HN) (resid 66 and name HA) 3.0 1.2 0.6 !#A 3.1
assign (resid 67 and name HN) (resid 63 and name HD#) 3.0 1.2 3.2 !#A 5.7D1&2
assign (resid 67 and name HN) (resid 64 and name HA) 3.0 1.2 0.6 !#A 3.1
assign (resid 67 and name HN) (resid 68 and name HD2) 3.0 1.2 1.2 !#A 3.3->
assign (resid 67 and name HN) (resid 68 and name HD1) 3.0 1.2 1.0 !#A 3.1->
assign (resid 67 and name HN) (resid 63 and name HB1) 3.0 1.2 1.5 !#A 3.5B1ou2(up)->
!N67 HD21
assign (resid 67 and name HD21) (resid 67 and name HN) 2.0 0.2 1.2 !#A 2.7 DOUBLON
assign (resid 67 and name HD21) (resid 64 and name HA) 2.0 0.2 1.5 !#A 2.8->
assign (resid 67 and name HD21) (resid 67 and name HB1) 2.0 0.2 1.5 !#A 2.5B1ou2(up)->
assign (resid 67 and name HD21) (resid 67 and name HB2) 2.0 0.2 0.8 !#A 2.3B1ou2(down)
!N67 HD22
assign (resid 67 and name HD22) (resid 63 and name HA) 2.0 0.2 1.8 !#A 3.3
assign (resid 67 and name HD22) (resid 66 and name HB2) 2.0 0.2 1.7 !#A 3.2B1ou2(up)
assign (resid 67 and name HD22) (resid 67 and name HB1) 2.0 0.2 2.0 !#A 2.8B1ou2(up)->
assign (resid 67 and name HD22) (resid 67 and name HB2) 2.0 0.2 1.4 !#A 2.9B1ou2(down)
!N67 Ha
assign (resid 67 and name HA) (resid 67 and name HB1) 2.0 0.2 1.0 !#A 2.5B1ou2(up)
assign (resid 67 and name HA) (resid 67 and name HB2) 2.0 0.2 1.3 !#A 2.8B1ou2(down)

!P68 HD1&2
assign (resid 68 and name HD1) (resid 67 and name HA) 2.0 0.2 0.9 !#A 2.4
assign (resid 68 and name HD2) (resid 67 and name HA) 2.0 0.2 0.8 !#A 2.3!EDIT_HISTORY
! A(963)  nh_noetotal.pck   Fri Sep 15 16:42:03 1995

!E69 HN 1.65e9
assign (resid 69 and name HN) (resid 69 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 69 and name HN) (resid 69 and name HB1) 3.0 1.2 1.8 !#A 3.2B1ou2(up)
assign (resid 69 and name HN) (resid 69 and name HB2) 3.0 1.2 1.8 !#A 3.6B1ou2(down)
or (resid 69 and name HN) (resid 68 and name HG1)
or (resid 69 and name HN) (resid 68 and name HB2)
assign (resid 69 and name HN) (resid 70 and name HN) 2.0 0.2 1.4 !#A 2.9(4.6)
assign (resid 69 and name HN) (resid 68 and name HD2) 3.0 1.2 1.7 !#A 4.2
assign (resid 69 and name HN) (resid 68 and name HD1) 3.0 1.2 1.1 !#A 3.6
assign (resid 69 and name HN) (resid 68 and name HG2) 3.0 1.2 2.0 !#A 2.8
assign (resid 69 and name HN) (resid 67 and name HA) 3.0 1.2 1.5 !#A 4.0

!T70 HN 1.24e9
assign (resid 70 and name HN) (resid 70 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 70 and name HN) (resid 70 and name HB) 2.0 0.2 1.0 !#A 2.5
or (resid 70 and name HN) (resid 71 and name HA)
or (resid 70 and name HN) (resid 69 and name HA)
assign (resid 70 and name HN) (resid 70 and name HG2#) 2.0 0.2 1.9 !#A 3.4
!assign (resid 70 and name HN) (resid 69 and name HN) 2.0 0.2 1.0 !#A 2.5 DOUBLON
assign (resid 70 and name HN) (resid 69 and name HB#) 3.0 1.2 2.3 !#A 3.82e6? 4.8
assign (resid 70 and name HN) (resid 71 and name HB#) 2.0 0.2 3.0 !#A 4.5
!assign (resid 70 and name HN) (resid 67 and name HN) 2.0 0.2 1.1 !#A 2.6 STOP
assign (resid 70 and name HN) (resid 67 and name HA) 3.0 1.2 2.0 !#A 3.4->
assign (resid 70 and name HN) (resid 72 and name HN) 2.0 0.2 1.4 !#A? 2.9

!N71 HN
assign (resid 71 and name HN) (resid 71 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 71 and name HN) (resid 71 and name HB#) 3.0 1.2 1.8 !#A 4.3 B1&2
assign (resid 71 and name HN) (resid 71 and name HD22) 3.0 1.2 2.0 !#A? 4.0->
assign (resid 71 and name HN) (resid 70 and name HA) 3.0 1.2 0.7 !#A 3.2
assign (resid 71 and name HN) (resid 70 and name HN) 3.0 1.2 1.1 !#A 3.6
assign (resid 71 and name HN) (resid 67 and name HA) 3.0 1.2 2.0 !#A? 3.8->
!N71 HD21
assign (resid 71 and name HD21) (resid 71 and name HB#) 2.0 0.2 2.1 !#A 3.6B1&2
assign (resid 71 and name HD21) (resid 73 and name HN) 2.0 0.2 2.0 !#A? 2.9->
!N71 HD22
assign (resid 71 and name HD22) (resid 71 and name HB#) 2.0 0.2 2.7 !#A 4.2B1&2
!assign (resid 71 and name HD22) (resid 64 and name HB1) 2.0 0.2 2.0 !#A 3.1B1ou2(up)->STOP

!E72 HN
assign (resid 72 and name HN) (resid 72 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 72 and name HN) (resid 72 and name HB#) 3.0 1.2 1.2 !#A 3.7
assign (resid 72 and name HN) (resid 72 and name HG#) 3.0 1.2 0.5 !#A 3.0(3.8)
assign (resid 72 and name HN) (resid 72 and name HG#) 3.0 1.2 0.7 !#A 3.2(3.9)
assign (resid 72 and name HN) (resid 71 and name HN) 3.0 1.2 0.8 !#A 3.3
assign (resid 72 and name HN) (resid 71 and name HA) 2.0 0.2 1.5 !#A 3.0(3.4)
assign (resid 72 and name HN) (resid 71 and name HB#) 3.0 1.2 1.2 !#A 3.7 B1&2
assign (resid 72 and name HN) (resid 73 and name HN) 2.0 0.2 1.4 !#A 2.9
assign (resid 72 and name HN) (resid 73 and name HA) 2.0 0.2 1.1 !#A 2.6
assign (resid 72 and name HN) (resid 70 and name HA) 2.0 0.2 1.5 !#A 3.0(3.3)
assign (resid 72 and name HN) (resid 70 and name HG2#) 3.0 1.2 2.0 !#A? 4.5
assign (resid 72 and name HN) (resid 67 and name HA) 3.0 1.2 2.0 !#A? 3.4->

!C73 HN
assign (resid 73 and name HN) (resid 73 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 73 and name HN) (resid 73 and name HB1) 2.0 0.2 0.7 !#A 2.2B1ou2(up)
assign (resid 73 and name HN) (resid 73 and name HB2) 2.0 0.2 1.5 !#A 2.6B1ou2(down)->
!assign (resid 73 and name HN) (resid 72 and name HN) 2.0 0.2 1.4 !#A 2.9 DOUBLON
assign (resid 73 and name HN) (resid 72 and name HA) 3.0 1.2 0.7 !#A 3.2
assign (resid 73 and name HN) (resid 72 and name HB#) 3.0 1.2 2.2 !#A 4.5
assign (resid 73 and name HN) (resid 72 and name HG#) 3.0 1.2 0.7 !#A 3.2B1ou2(up)
assign (resid 73 and name HN) (resid 72 and name HG#) 3.0 1.2 1.0 !#A 3.5B1ou2(down)
assign (resid 73 and name HN) (resid 70 and name HG2#) 3.0 1.2 2.5 !#A? 5.0
assign (resid 73 and name HN) (resid 74 and name HN) 2.0 0.2 1.0 !#A 2.5
assign (resid 73 and name HN) (resid 71 and name HA) 3.0 1.2 1.0 !#A 3.5
assign (resid 73 and name HN) (resid 70 and name HA) 3.0 1.2 0.9 !#A 3.4

!R74 HN
assign (resid 74 and name HN) (resid 74 and name HA) 2.0 0.2 1.4 !#A 2.9
assign (resid 74 and name HN) (resid 74 and name HB#) 2.0 0.2 2.1 !#A 3.6B1&2
assign (resid 74 and name HN) (resid 74 and name HG#) 3.0 1.2 1.1 !#A 4.1G1&2
assign (resid 74 and name HN) (resid 74 and name HD#) 3.0 1.2 2.2 !#A 4.7D1&2
or (resid 74 and name HN) (resid 73 and name HB1)                      !    3.6B1ou2(up)
assign (resid 74 and name HN) (resid 73 and name HA) 3.0 1.2 1.1 !#A 3.6
assign (resid 74 and name HN) (resid 73 and name HB2) 3.0 1.2 1.1 !#A 3.6B1ou2(down)
assign (resid 74 and name HN) (resid 70 and name HA) 3.0 1.2 2.0 !#A? 4.1->

!T75 HN
assign (resid 75 and name HN) (resid 75 and name HB) 2.0 0.2 1.2 !#A 2.7
assign (resid 75 and name HN) (resid 75 and name HG2#) 2.0 0.2 2.1 !#A 3.6
assign (resid 75 and name HN) (resid 74 and name HB#) 2.0 0.2 1.7 !#A 3.7
assign (resid 75 and name HN) (resid 74 and name HG#) 2.0 0.2 2.1 !#A 4.1

!Y76 HN
assign (resid 76 and name HN) (resid 76 and name HB1) 2.0 0.2 1.2 !#A 2.7B1ou2(up)
assign (resid 76 and name HN) (resid 76 and name HB2) 2.0 0.2 1.2 !#A 2.6B1ou2(down)
assign (resid 76 and name HN) (resid 75 and name HB) 2.0 0.2 1.1 !#A 2.6
assign (resid 76 and name HN) (resid 75 and name HG2#) 2.0 0.2 2.9 !#A 4.4

!Y76 HD# D1&2
assign (resid 76 and name HD#) (resid 76 and name HN) 3.0 1.2 4.2 !#A 6.7
assign (resid 76 and name HD#) (resid 76 and name HA) 3.0 1.2 3.7 !#A 6.2
assign (resid 76 and name HD#) (resid 76 and name HB1) 3.0 1.2 3.1 !#A 5.6B1ou2(up)
assign (resid 76 and name HD#) (resid 76 and name HB2) 3.0 1.2 3.4 !#A 5.9B1ou2(down)

!D77 HN
assign (resid 77 and name HN) (resid 77 and name HB1) 2.0 0.2 1.4 !#A 2.9B1ou2(up)
assign (resid 77 and name HN) (resid 77 and name HB2) 2.0 0.2 1.4 !#A 2.9B1ou2(down)
assign (resid 77 and name HN) (resid 76 and name HB1) 2.0 0.2 1.4 !#A 2.9B1ou2(up)
assign (resid 77 and name HN) (resid 76 and name HB2) 2.0 0.2 1.7 !#A 3.2B1ou2(down)
assign (resid 77 and name HN) (resid 76 and name HD#) 2.0 0.2 4.1 !#A 5.6

!N78 HN
assign (resid 78 and name HN) (resid 78 and name HA) 2.0 0.2 1.3 !#A 2.8
assign (resid 78 and name HN) (resid 78 and name HB#) 2.0 0.2 2.0 !#A 3.5
assign (resid 78 and name HN) (resid 77 and name HA) 2.0 0.2 0.7 !#A 2.2(2.7)B1ou2(up)
assign (resid 78 and name HN) (resid 77 and name HB#) 2.0 0.2 1.5 !#A 3.0B1ou2(down)
! 66 to 62
! assign (  resid 62  and name O ) (  resid 66 and name HN ) 1.9 0.4 0.6

! 65 to 61
assign (  resid 61  and name O ) (  resid 65 and name HN ) 1.9 0.4 0.6

! 64 to 60
assign (  resid 60  and name O ) (  resid 64 and name HN ) 1.9 0.4 0.6

! 63 to 59
! assign (  resid 59  and name O ) (  resid 63 and name HN ) 1.9 0.4 0.6
{+ file: anneal.inp +}
{+ directory: nmr_calc +}
{+ description: dynamical annealing with NOEs, coupling constants, 
                chemical shift restraints starting from extended 
                strands or pre-folded structures. +}
{+ authors: Gregory Warren, Michael Nilges, John Kuszewski, 
     Marius Clore and Axel Brunger +}
{+ copyright: Yale University +}

{+ reference: Clore GM, Gronenborn AM, Tjandra N, Direct structure refinement 
              against residual dipolar couplings in the presence of rhombicity
              of unknown magnitude., J. Magn. Reson., 131, In press, (1998) +}
{+ reference: Clore GM, Gronenborn AM, Bax A, A robust method for determining 
              the magnitude of the fully asymmetric alignment tensor of
              oriented macromolecules in the absence of structural
              information., J. Magn. Reson., In press (1998) +}
{+ reference: Garrett DS, Kuszewski J, Hancock TJ, Lodi PJ, Vuister GW,
              Gronenborn AM, Clore GM, The impact of direct refinement against 
              three-bond HN-C alpha H coupling constants on protein structure
              determination by NMR., J. Magn. Reson. Ser. B, 104(1), 
              99-103, (1994) May +}
{+ reference: Kuszewski J, Qin J, Gronenborn AM, Clore GM, The impact of direct
              refinement against 13C alpha and 13C beta chemical shifts on 
              protein structure determination by NMR., J. Magn. Reson. Ser. B,
              106(1), 92-6, (1995) Jan +}
{+ reference: Kuszewski J, Gronenborn AM, Clore GM, The impact of direct
              refinement against proton chemical shifts on protein structure 
              determination by NMR., J. Magn. Reson. Ser. B, 107(3), 293-7, 
              (1995) Jun +}
{+ reference: Kuszewski J, Gronenborn AM, Clore GM, A potential involving 
              multiple proton chemical-shift restraints for 
              nonstereospecifically assigned methyl and methylene protons.
              J. Magn. Reson. Ser. B, 112(1), 79-81, (1996) Jul. +}
{+ reference: Nilges M, Gronenborn AM, Brunger AT, Clore GM, Determination 
              of three-dimensional structures of proteins by simulated
              annealing with interproton distance restraints: application 
              to crambin, potato carboxypeptidase inhibitor and barley 
              serine proteinase inhibitor 2. Protein Engineering 2, 
              27-38, (1988) +}
{+ reference: Nilges M, Clore GM, Gronenborn AM,  Determination of
              three-dimensional structures of proteins from interproton 
              distance data by dynamical simulated annealing from a random 
              array of atoms. FEBS LEtt. 239, 129-136. (1988) +}
{+ reference: Rice LM, Brunger AT, Torsion Angle Dynamics: Reduced Variable 
              Conformational Sampling Enhances Crystallographic Structure 
              Refinement., Proteins, 19, 277-290 (1994) +}  
{+ reference: Stein EG, Rice LM, Brunger AT, Torsion angle molecular 
              dynamics: a new efficient tool for NMR structure calculation., 
              J. Mag. Res. Ser. B 124, 154-164 (1997) +}
{+ reference: Tjandra N, Garrett DS, Gronenborn AM, Bax A, Clore GM, Defining
              long range order in NMR structure determination from the 
              dependence of heteronuclear relaxation times on rotational 
              diffusion anisotropy. Nature Struct. Biol., 4(6), 443-9,
              (1997) June +}
{+ reference: Tjandra N, Omichinski JG, Gronenborn AM, Clore GM, Bax A, Use of
              dipolar 1H-15N and 1H-13C couplings in the structure
              determination of magnetically oriented macromolecules in
              solution. Nature Struct. Biol., 4(9), 732-8, (1997) Sept +} 

! Data taken from: Qin J, Clore GM, Kennedy WP, Kuszewski J, Gronenborn AM, 
!                  The solution structure of human thioredoxin complexed with 
!                  its target from Ref-1 reveals peptide chain reversal.,
!                  Structure, 4(5), 613-620, 1996 May 15.

{- Guidelines for using this file:
   - all strings must be quoted by double-quotes
   - logical variables (true/false) are not quoted
   - do not remove any evaluate statements from the file -}

{- begin block parameter definition -} define(

{======================= molecular structure =========================}

{* parameter file(s) *}
{===>} par.1="CNS_TOPPAR:protein-allhdg.param";
{===>} par.2="";
{===>} par.3="";
{===>} par.4="";
{===>} par.5="";

{* structure file(s) *}
{===>} struct.1="generate_seq.mtf";
{===>} struct.2="";
{===>} struct.3="";
{===>} struct.4="";
{===>} struct.5="";

{* input coordinate file(s) *}
{===>} pdb.in.file.1="shortcp12_extended.pdb";
{===>} pdb.in.file.2="";
{===>} pdb.in.file.3="";

{========================== atom selection ===========================}

{* input "backbone" selection criteria for average structure generation *}
{* for protein      (name n or name ca or name c)
   for nucleic acid (name O5' or name C5' or name C4' or name C3' 
                     or name O3' or name P) *}
{===>} pdb.atom.select=(name n or name ca or name c);

{====================== refinement parameters ========================}

{* type of molecular dynamics for hot phase *}
{+ choice: "torsion" "cartesian" +}
{===>} md.type.hot="torsion";

{* type of molecular dynamics for cool phase *}
{+ choice: "torsion" "cartesian" +}
{===>} md.type.cool="torsion";

{* refine using different initial velocities or coordinates 
   (enter base name in "input coordinate files" field) *}
{+ choice: "veloc" "coord" +}
{===>} md.type.initial="veloc";

{* seed for random number generator *}
{* change to get different initial velocities *}
{===>} md.seed=82364;

{* select whether the number of structures will be either trial or
   accepted structures and whether to print only the trial, accepted,
   both sets of structures. *}
{+ list: The printing format is as follows:
         trial = pdb.out.name + _#.pdb , accepted = pdb.out.name + a_#.pdb +} 

{* are the number of structures to be trials or accepted? *}
{+ choice: "trial" "accept" +}
{===>} flg.trial.struc="trial";
{* number of trial or accepted structures *}
{===>} pdb.end.count=150;

{* print accepted structures *}
{+ choice: true false +}
{===>} flg.print.accept=false;
{* print trial structures *}
{+ choice: true false +}
{===>} flg.print.trial=true;

{* calculate an average structure for either the trial or  
   accepted structure.  If calculate accepted average is false then 
   an average for the trial structures will be calculated. *}

{* calculate an average structure? *}
{+ choice: true false +}
{===>} flg.calc.ave.struct=false;
{* calculate an average structure for the accepted structures? *}
{+ choice: true false +}
{===>} flg.calc.ave.accpt=false;
{* minimize average coordinates? *}
{+ choice: true false +}
{===>} flg.min.ave.coor=false;

{=================== torsion dynamics parameters ====================}

{* maximum unbranched chain length (use <= 0 for automatic) *}
{===>} md.torsion.maxlength=0;

{* maximum number of distinct bodies (use <= 0 for automatic) *}
{===>} md.torsion.maxtree=0;

{========== parameters for high temperature annealing stage ==========}

{* temperature (proteins: 50000, dna/rna: 20000) *}
{===>} md.hot.temp=50000;
{* number of steps (proteins: 1000, dna/rna: 4000) *}
{===>} md.hot.step=1000;
{* scale factor to reduce van der Waals (repel) energy term *}
{===>} md.hot.vdw=0.1;
{* scale factor for NOE energy term *}
{===>} md.hot.noe=150;
{* scale factor for dihedral angle energy term (proteins: 100, dna/rna: 5) *}
{===>} md.hot.cdih=100;
{* molecular dynamics timestep *}
{===>} md.hot.ss=0.015;

{======== parameters for the first slow-cool annealing stage =========}

{* temperature (cartesian: 1000, torsion: [proteins: 50000, dna/rna: 20000]) *}
{===>} md.cool.temp=50000;
{* number of steps *}
{===>} md.cool.step=1000;
{* scale factor for final van der Waals (repel) energy term 
   (cartesian: 4.0, torsion: 1.0) *}
{===>} md.cool.vdw=1.0;
{* scale factor for NOE energy term *}
{===>} md.cool.noe=150;
{* scale factor for dihedral angle energy term *}
{===>} md.cool.cdih=200;
{* molecular dynamics timestep (cartesian: 0.005, torsion: 0.015) *}
{===>} md.cool.ss=0.015;
{* slow-cool annealing temperature step (cartesian: 25, torsion: 250) *}
{===>} md.cool.tmpstp=250;

{========= parameters for a second slow-cool annealing stage ==========}

{* cartesian slow-cooling annealing stage to be used only with torsion
   slow-cool annealing stage *}
{* this stage is only necessary when the macromolecule is a protein 
   greater than 160 residues or in some cases for nucleic acids *}
   
{* use cartesian cooling stage? *}
{+ choice: true false +}
{===>} md.cart.flag=true;
{* temperature *}
{===>} md.cart.temp=2000;
{* number of steps *}
{===>} md.cart.step=3000;
{* scale factor for initial van der Waals (repel) energy term *}
{===>} md.cart.vdw.init=1.0;
{* scale factor for final van der Waals (repel) energy term *}
{===>} md.cart.vdw.finl=4.0;
{* scale factor for NOE energy term *}
{===>} md.cart.noe=150;
{* scale factor for dihedral angle energy term *}
{===>} md.cart.cdih=200;
{* molecular dynamics timestep *}
{===>} md.cart.ss=0.005;
{* slow-cool annealing temperature step *}
{===>} md.cart.tmpstp=25;

{=============== parameters for final minimization stage ==============}

{* scale factor for NOE energy term *}
{===>} md.pow.noe=75;
{* scale factor for dihedral angle energy term *}
{===>} md.pow.cdih=400;
{* number of minimization steps *}
{===>} md.pow.step=200;
{* number of cycles of minimization *}
{===>} md.pow.cycl=10;
      
{============================= noe data ===============================}

{- Important - if you do not have a particular data set then
   set the file name to null ("") -}

{* NOE distance restraints files. *}

{* restraint set 1 file *}
{===>} nmr.noe.file.1="cp12_noe_all20100820_5758.tbl";
{* restraint set 2 file *}
{===>} nmr.noe.file.2="cp12_noe_all20100820_6978.tbl";
{* restraint set 3 file *}
{===>} nmr.noe.file.3="cp12_noe_all20100820_6068.tbl";
{* restraint set 4 file *}
{===>} nmr.noe.file.4="hbond.tbl";
{* restraint set 5 file *}
{===>} nmr.noe.file.5="";

{* NOE averaging modes *}

{* restraint set 1 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.1="sum";
{* restraint set 2 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.2="sum";
{* restraint set 3 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.3="sum";
{* restraint set 4 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.4="sum";
{* restraint set 5 *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.5="sum";

{======================== hydrogen bond data ==========================}

{* hydrogen-bond distance restraints file. *}
{===>} nmr.noe.hbnd.file="";

{* enter hydrogen-bond distance averaging mode *}
{+ choice: "sum" "cent" "R-6" "R-3" "symm" +}
{===>} nmr.noe.ave.mode.hbnd="sum";

{======================= 3-bond J-coupling data =======================}
{* the default setup is for the phi dihedral *}

{* Class 1 *}

{* 3-bond J-coupling non-glycine restraints file *}
{===>} nmr.jcoup.file.1="";
{* 3-bond J-coupling non-glycine potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.jcoup.pot.1="harmonic";
{* 3-bond J-coupling non-glycine force value *}
{===>} nmr.jcoup.force.1.1=1;
{* 3-bond j-coupling multiple class force second value *}
{===>} nmr.jcoup.force.2.1=0;
{* 3-bond j-coupling Karplus coefficients *}
{* the default values are for phi *}
{===>} nmr.jcoup.coef.1.1=6.98;
{===>} nmr.jcoup.coef.2.1=-1.38;
{===>} nmr.jcoup.coef.3.1=1.72;
{===>} nmr.jcoup.coef.4.1=-60.0;

{* Class 2 *}

{* 3-bond j-coupling glycine restraints files *}
{===>} nmr.jcoup.file.2="";
{* 3-bond J-coupling glycine potential *}
{* The potential for the glycine class must be multiple *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.jcoup.pot.2="multiple";
{* 3-bond J-coupling first force value *}
{===>} nmr.jcoup.force.1.2=1;
{* 3-bond j-coupling glycine or multiple force second value *}
{===>} nmr.jcoup.force.2.2=0;
{* 3-bond j-coupling Karplus coefficients *}
{* the default values are for glycine phi *}
{===>} nmr.jcoup.coef.1.2=6.98;
{===>} nmr.jcoup.coef.2.2=-1.38;
{===>} nmr.jcoup.coef.3.2=1.72;
{===>} nmr.jcoup.coef.4.2=0.0;

{================ 1-bond heteronuclear J-coupling data ================}

{* Class 1 *}

{* 1-bond heteronuclear j-coupling file *}
{===>} nmr.oneb.file.1="";
{* 1-bond heteronuclear j-coupling potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.oneb.pot.1="harmonic";
{* 1-bond heteronuclear j-coupling force value *}
{===>} nmr.oneb.force.1=1.0;

{=============== alpha/beta carbon chemical shift data ================}

{* Class 1 *}

{* carbon, alpha and beta, chemical shift restraints file *}
{===>} nmr.carb.file.1="";
{* carbon, alpha and beta, chemical shift restraint potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.carb.pot.1="harmonic";
{* carbon, alpha and beta, chemical shift restraint force value *}
{===>} nmr.carb.force.1=0.5;

{===================== proton chemical shift data =====================}

{* Class 1 *}

{* class 1 proton chemical shift restraints file *}
{===>} nmr.prot.file.1="";
{* class 1 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.1="harmonic";
{* class 1 proton chemical shift force value *}
{===>} nmr.prot.force.1.1=7.5;
{* 2nd class 1 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.1=0;
{* class 1 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.1=0.3;

{* Class 2 *}

{* class 2 proton chemical shift restraints file *}
{===>} nmr.prot.file.2="";
{* class 2 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.2="harmonic";
{* class 2 proton chemical shift force value *}
{===>} nmr.prot.force.1.2=7.5;
{* 2nd class 2 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.2=0;
{* class 2 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.2=0.3;

{* Class 3 *}

{* class 3 proton chemical shift restraints file *}
{===>} nmr.prot.file.3="";
{* class 3 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.3="harmonic";
{* class 3 proton chemical shift force value *}
{===>} nmr.prot.force.1.3=7.5;
{* 2nd class 3 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.3=0;
{* class 3 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.3=0.3;

{* Class 4 *}

{* class 4 proton chemical shift restraints file *}
{===>} nmr.prot.file.4="";
{* class 4 proton chemical shift potential *}
{+ choice: "harmonic" "square" "multiple" +}
{===>} nmr.prot.pot.4="multiple";
{* class 4 proton chemical shift force value *}
{===>} nmr.prot.force.1.4=7.5;
{* 2nd class 4 proton chemical shift force value for multi *}
{===>} nmr.prot.force.2.4=0;
{* class 4 proton chemical shift violation cutoff threshold *}
{===>} nmr.prot.thresh.4=0.3;

{================ diffusion anisotropy restraint data =================}

{* fixed or harmonically restrained external axis *}
{+ choice: "fixed" "harm" +}
{===>} nmr.dani.axis="harm";

{* Class 1 *}

{* diffusion anisotropy restraints file *}
{===>} nmr.dani.file.1="";
{* diffusion anisotropy potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.dani.pot.1="harmonic";
{* diffusion anisotropy initial force value *}
{===>} nmr.dani.force.init.1=0.01;
{* diffusion anisotropy final force value *}
{===>} nmr.dani.force.finl.1=1.0;
{* diffusion anisotropy coefficients *}
{* coef:      *}

{* Tc = 1/2(Dx+Dy+Dz) in  *} 
{===>} nmr.dani.coef.1.1=13.1;
{* anis = Dz/0.5*(Dx+Dy) *} 
{===>} nmr.dani.coef.2.1=2.1;
{* rhombicity = 1.5*(Dy-Dx)/(Dz-0.5*(Dy+Dx)) *} 
{===>} nmr.dani.coef.3.1=0.0;
{* wH in  *} 
{===>} nmr.dani.coef.4.1=600.13;
{* wN in  *}
{===>} nmr.dani.coef.5.1=60.82;

{============= susceptability anisotropy restraint data ===============}

{* fixed or harmonically restrained external axis *}
{+ choice: "fixed" "harm" +}
{===>} nmr.sani.axis="harm";

{* Class 1 *}

{* susceptability anisotropy restraints file *}
{===>} nmr.sani.file.1="";
{* susceptability anisotropy potential *}
{+ choice: "harmonic" "square" +}
{===>} nmr.sani.pot.1="harmonic";
{* susceptability anisotropy initial force value *}
{===>} nmr.sani.force.init.1=0.01;
{* susceptability anisotropy final force value *}
{===>} nmr.sani.force.finl.1=50.0;
{* susceptability anisotropy coefficients *}
{* coef:   ;
   a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi) *}

{* DFS = a0 *}
{===>} nmr.sani.coef.1.1=-0.0601;
{* axial = a0-a1-3/2*a2 *}
{===>} nmr.sani.coef.2.1=-8.02;
{* rhombicity = a2/a1 *}
{===>} nmr.sani.coef.3.1=0.4;

{======================== other restraint data ========================}

{* dihedral angle restraints file *}
{* Note: the restraint file MUST NOT contain restraints 
         dihedral or end *}
{===>} nmr.cdih.file="CNS_talos30.tbl";

{* DNA-RNA base planarity restraints file *}
{* Note: include weights as $pscale in the restraint file *}
{===>} nmr.plan.file="";
{* input planarity scale factor - this will be written into $pscale *}
{===>} nmr.plan.scale=150;

{* NCS-restraints file *}
{* example is in inputs/xtal_data/eg1_ncs_restrain.dat *}
{===>} nmr.ncs.file="";

{======================== input/output files ==========================}

{* base name for input coordinate files *}
{===>} pdb.in.name="";

{* base name for output coordinate files *}
{===>} pdb.out.name="shortcp12_noe5778_talos30";

{===========================================================================}
{         things below this line do not normally need to be changed         }
{         except for the torsion angle topology setup if you have           }
{         molecules other than protein or nucleic acid                      }
{===========================================================================}
flg.cv.flag=false;
flg.cv.noe=false;
flg.cv.coup=false;
flg.cv.cdih=false;
flg.dgsa.flag=false;
nmr.cv.numpart=10;

 ) {- end block parameter definition -}

checkversion 1.2

evaluate ($log_level=quiet)

structure 
   if  (&struct.1 # "") then
      @@&struct.1 
   end if
   if  (&struct.2 # "") then
      @@&struct.2 
   end if
   if  (&struct.3 # "") then
      @@&struct.3 
   end if
   if  (&struct.4 # "") then
      @@&struct.4 
   end if
   if  (&struct.5 # "") then
      @@&struct.5 
   end if
end

if ( &BLANK%pdb.in.file.1 = false ) then
   coor @@&pdb.in.file.1
end if
if ( &BLANK%pdb.in.file.2 = false ) then
   coor @@&pdb.in.file.2
end if
if ( &BLANK%pdb.in.file.3 = false ) then
   coor @@&pdb.in.file.3
end if

parameter
   if (&par.1 # "") then
      @@&par.1
   end if
   if (&par.2 # "") then
      @@&par.2
   end if
   if (&par.3 # "") then
      @@&par.3
   end if
   if (&par.4 # "") then
      @@&par.4
   end if
   if (&par.5 # "") then
      @@&par.5
   end if
end

if ( $log_level = verbose ) then
  set message=normal echo=on end
else
  set message=off echo=off end
end if

parameter                  
   nbonds
      repel=0.80
      rexp=2 irexp=2 rcon=1.
      nbxmod=3
      wmin=0.01
      cutnb=6.0 ctonnb=2.99 ctofnb=3.
      tolerance=1.5
   end
end

{- Read experimental data -}

   @CNS_NMRMODULE:readdata ( nmr=&nmr;
                             flag=&flg;
                             output=$nmr; )

{- Read and store the number of NMR restraints -}

   @CNS_NMRMODULE:restraintnumber ( num=$num; )
    
{- Set mass values -}
  
do (fbeta=10) (all)
do (mass=100) (all)
  
evaluate ($nmr.trial.count = 0)    {- Initialize current structure number   -}
evaluate ($nmr.accept.count = 0)   {- Initialize number accepted            -}
evaluate ($nmr.counter  = 0)
evaluate ($nmr.prev.counter = -1)
  
@CNS_NMRMODULE:initave  ( ave=$ave;
                          ave2=$ave2;
                          cv=$cv;
                          ener1=$ener1;
                          ener2=$ener2;
                          flag=&flg;
                          nmr.prot=&nmr.prot; )
        
{- Zero the force constant of disulfide bonds. -}
parameter
   bonds ( name SG ) ( name SG ) 0. TOKEN 
end
  
{- define a distance restraints for each disulfide bond, i.e., 
   treat it as if it were an NOE. -}
for $ss_rm_id_1 in id ( name SG ) loop STRM
  for $ss_rm_id_2 in id ( name SG and 
     bondedto ( id $ss_rm_id_1 )  ) loop STR2
    if ($ss_rm_id_1 > $ss_rm_id_2) then
      pick bond ( id $ss_rm_id_1 ) ( id $ss_rm_id_2 ) equil
      evaluate ($ss_bond=$result) 
      noe 
         assign ( id $ss_rm_id_1 ) ( id $ss_rm_id_2 ) $ss_bond 0.1 0.1
      end 
    end if
  end loop STR2
end loop STRM

{- Count the number of residues and determine molecule type -}
identify (store9) (tag)
evaluate ($nmr.rsn.num = $SELECT)
identify (store9) ( tag and ( resn THY or resn CYT or resn GUA or
                              resn ADE or resn URI ))
evaluate ($nmr.nucl.num = $SELECT)    
  
{- Improve geometry for torsion angle molecular dynamics -}
evaluate ($flag_tad=false)
if ( &md.type.hot = "torsion" ) then
   if ($nmr.nucl.num > 0) then
      flag exclude * include bond angl impr dihed vdw end 
      minimize powell nstep=2000 drop=10.  nprint=100 end
   else
      flag exclude * include bond angl impr vdw end 
      minimize powell nstep=2000 drop=10.  nprint=100 end
   end if
   evaluate ($flag_tad=true) 
end if
  
if ( &md.type.cool="torsion") then
   evaluate ($flag_tad=true)
end if
  
if (&nmr.dani.axis = "harm") then
   do (harmonic=20.0) (resid 500 and name OO)
   do (harmonic=0.0) (resid 500 and name Z )
   do (harmonic=0.0) (resid 500 and name X )
   do (harmonic=0.0) (resid 500 and name Y )
   do (harmonic=0.0) (not (resid 500))
   restraints harmonic exponent=2 end
elseif (&nmr.sani.axis = "harm") then
   do (harmonic=20.0) (resid 500 and name OO)
   do (harmonic=0.0) (resid 500 and name Z )
   do (harmonic=0.0) (resid 500 and name X )
   do (harmonic=0.0) (resid 500 and name Y )
   do (harmonic=0.0) (not (resid 500))
   restraints harmonic exponent=2 end
end if
  
do (refx=x) ( all )
do (refy=y) ( all )
do (refz=z) ( all )
          
set seed=&md.seed end
  
{- Begin protocol to generate structures -- loop until done -}
while (&pdb.end.count > $nmr.counter) loop main

   {- Set parameter values -}
   parameter                  
      nbonds
         repel=0.80
         rexp=2 irexp=2 rcon=1.
         nbxmod=3
         wmin=0.01
         cutnb=6.0 ctonnb=2.99 ctofnb=3.
         tolerance=1.5
      end
   end
  
   evaluate ($nmr.trial.count = $nmr.trial.count + 1)
     
   if (&md.type.initial = "coord") then
      if ($nmr.trial.count < &pdb.end.count) then
         evaluate ($coor_count = $nmr.trial.count)
         evaluate ($coor_count_init=0.)
      else
         evaluate ($coor_count_init=$coor_count_init+1)
         evaluate ($coor_count = $coor_count_init)
         if ($coor_count_init > &pdb.end.count ) then
            evaluate ($coor_count = 1)
         end if
      end if
      set remarks=reset end 
      evaluate ($in_file = &pdb.in.name + "_" + encode($coor_count) + ".pdb")
      coor @@$in_file
   else
      do (x=refx) ( all )
      do (y=refy) ( all )
      do (z=refz) ( all )
   end if
  
   if (&nmr.dani.axis = "fixed" ) then
      fix
         select=(resname ANI)
      end
   elseif (&nmr.sani.axis = "fixed" ) then
      fix
         select=(resname ANI)
      end
   end if
  
   do ( vx = maxwell(0.5) ) ( all )  
   do ( vy = maxwell(0.5) ) ( all )  
   do ( vz = maxwell(0.5) ) ( all ) 
  
   flags exclude * 
         include bond angle dihe impr vdw 
                 noe cdih coup oneb carb ncs dani 
                 sani harm end

   {- scaling of nmr restraint data during hot dynamics -}
     
   @CNS_NMRMODULE:scalehot ( md=&md;
                             nmr=&nmr;
                             input.noe.scale=&md.hot.noe;
                             input.cdih.scale=&md.hot.cdih; )

   {- Zero the force constant of disulfide bonds. -}
   parameter
      bonds ( name SG ) ( name SG ) 0. TOKEN 
   end
   
   if ($flag_tad=true) then
   
      {- initialize torsion dynamics topology for this iteration -} 
      
      dyna torsion
         topology
            maxlength=&md.torsion.maxlength
            maxtree=&md.torsion.maxtree
            {- All dihedrals w/ (force constant > 23) will be locked -}
            {- This keeps planar groups planar -}
            kdihmax = 23.
            @CNS_TOPPAR:torsionmdmods
         end
      end
   end if
         
{- High temperature dynamics -}
  
   if ( &md.type.hot = "torsion" ) then
  
      igroup
     interaction (chemical h* ) (all) weights * 1 vdw 0. elec 0. end
     interaction (not chemical h* ) (not chemical h*) weights * 1 vdw &md.hot.vdw
     end
      end
    
      dyna torsion
         cmperiodic=500
         vscaling = false
         tcoupling = true   
         timestep = &md.hot.ss        
         nstep = &md.hot.step   
         nprint = 50
         temperature = &md.hot.temp   
      end
   else
      evalutate ($md.hot.nstep1=int(&md.hot.step* 2. / 3. ))
      evalutate ($md.hot.nstep2=int(&md.hot.step* 1. / 3. ))
      noe asymptote * 0.1  end
      parameter  nbonds repel=1.   end end 
      igroup
     interaction (chemical h* ) (all) weights * 1 vdw 0. elec 0. end
     interaction (not chemical h* ) (not chemical h*) weights * 1 angl 0.4 impr 0.1 
                 vdw &md.hot.vdw end
      end
  
      dynamics cartesian  
         cmperiodic=500
         vscaling = true
         tcoupling=false
         timestep=&md.hot.ss
         nstep=$md.hot.nstep1
         nprint=50
         temperature=&md.hot.temp
      end
  
      noe asymptote * 1.0  end
      igroup
     interaction (chemical h* ) (all) weights * 1 vdw 0. elec 0. end
     interaction (not chemical h* ) (not chemical h*) weights * 1 vdw &md.hot.vdw end
      end
  
      dynamics cartesian
         cmperiodic=500
         vscaling = true
         tcoupling=false
         timestep=&md.hot.ss
         nstep=$md.hot.nstep2
         nprint=50
         temperature=&md.hot.temp
      end
  
   end if
    
{- The first slow-cooling with torsion angle dynamics -}
   
   flags include plan end
  
   {- Increase the disulfide bond force constants to their full strength -}
   parameter
      bonds ( name SG ) ( name SG ) 1000. TOKEN 
   end
   
   evaluate ($final_t = 0)    
   
   evaluate ($ncycle = int((&md.cool.temp-$final_t)/&md.cool.tmpstp))
   evaluate ($nstep = int(&md.cool.step/$ncycle))
   
   evaluate ($ini_vdw =  &md.hot.vdw)
   evaluate ($fin_vdw =  &md.cool.vdw)
   evaluate ($vdw_step = ($fin_vdw-$ini_vdw)/$ncycle)
  
   if (&md.type.cool = "cartesian") then

      evaluate ($vdw_step = (&md.cool.vdw/&md.hot.vdw)^(1/$ncycle))
      evaluate ($ini_rad  = 0.9)
      evaluate ($fin_rad  = 0.8)
      evaluate ($rad_step = ($ini_rad-$fin_rad)/$ncycle)
      evaluate ($radius=    $ini_rad)
  
      do (vx=maxwell(&md.cool.temp)) ( all )
      do (vy=maxwell(&md.cool.temp)) ( all )
      do (vz=maxwell(&md.cool.temp)) ( all )
  
   end if
        
   {- set up nmr restraint scaling -}
     
   evaluate ($kdani.inter.flag=false)
   evaluate ($ksani.inter.flag=false)
   evaluate ($kdani.cart.flag=false)
   evaluate ($ksani.cart.flag=false)
   if (&md.cart.flag=true) then
      evaluate ($kdani.inter.flag=true)
      evaluate ($ksani.inter.flag=true)
      @CNS_NMRMODULE:scalecoolsetup ( kdani=$kdani;
                                      ksani=$ksani;
                                      nmr=&nmr;
                                      input.noe.scale=&md.cool.noe;
                                      input.cdih.scale=&md.cool.cdih;
                                      input.ncycle=$ncycle; )
      evaluate ($kdani.cart.flag=true)
      evaluate ($ksani.cart.flag=true)
   else
      @CNS_NMRMODULE:scalecoolsetup ( kdani=$kdani;
                                      ksani=$ksani;
                                      nmr=&nmr;
                                      input.noe.scale=&md.cool.noe;
                                      input.cdih.scale=&md.cool.cdih;
                                      input.ncycle=$ncycle; )
   end if
  
   evaluate ($bath  = &md.cool.temp)
   evaluate ($k_vdw = $ini_vdw)
  
   evaluate ($i_cool = 0)
   while ($i_cool <= $ncycle) loop cool  
      evaluate ($i_cool = $i_cool + 1)
  
      igroup 
         interaction (chemical h*) (all) weights * 1 vdw 0. elec 0. end 
         interaction (not chemical h*) (not chemical h*) weights * 1 vdw $k_vdw end 
      end
       
      if ( &md.type.cool = "torsion" ) then
    dynamics  torsion
       cmremove=true
       vscaling = true
       tcoup = false     
       timestep = &md.cool.ss  
       nstep = $nstep   
       nprint = $nstep
       temperature = $bath  
    end
      else
    dynamics  cartesian
       cmremove=true
      vscaling = true
       tcoup = false     
       timestep = &md.cool.ss     
       nstep = $nstep   
        nprint = $nstep
       temperature = $bath     
    end
      end if
   
      if (&md.type.cool = "cartesian") then
      evaluate ($radius=max($fin_rad,$radius-$rad_step))
     parameter  nbonds repel=$radius   end end
         evaluate ($k_vdw=min($fin_vdw,$k_vdw*$vdw_step))
      else
         evaluate ($k_vdw= $k_vdw + $vdw_step)
      end if
      evaluate ($bath  = $bath  - &md.cool.tmpstp)       
        
      @CNS_NMRMODULE:scalecool ( kdani=$kdani;
                                 ksani=$ksani;
                                 nmr=&nmr; )
  
   end loop cool
    
{- A second slow-cooling with cartesian dyanmics -}
       
   evaluate ($flag_cart=false)
   if (&md.cart.flag=true) then
      if (&md.type.cool = "torsion") then
  
         evaluate ($flag_cart=true)
           
         dynamics torsion
         topology
            reset
         end
      end
  
         evaluate ($cart_nucl_flag=false)
         if ($nmr.nucl.num > 0) then
            evaluate ($cart_nucl_flag=true)
            parameter
               nbonds
                  repel=0
                  nbxmod=5
                  wmin=0.01
                  tolerance=0.5
                  cutnb=11.5 ctonnb=9.5 ctofnb=10.5
                  rdie vswitch switch
               end
            end
            flags include elec end
         end if
  
      evaluate ($ncycle=int((&md.cart.temp-$final_t)/&md.cart.tmpstp))
      evaluate ($nstep=int(&md.cart.step/$ncycle))
 
      evaluate ($vdw_step=(&md.cart.vdw.finl/&md.cart.vdw.init)^(1/$ncycle))
      evaluate ($ini_rad=0.9)
      evaluate ($fin_rad=0.8)
      evaluate ($rad_step=($ini_rad-$fin_rad)/$ncycle)
      evaluate ($radius=$ini_rad)
  
         @CNS_NMRMODULE:scalecoolsetup ( kdani=$kdani;
                                         ksani=$ksani;
                                         nmr=&nmr;
                                         input.noe.scale=&md.cart.noe;
                                         input.cdih.scale=&md.cart.cdih;
                                         input.ncycle=$ncycle; )
  
      do (vx=maxwell(&md.cart.temp)) ( all )
      do (vy=maxwell(&md.cart.temp)) ( all )
      do (vz=maxwell(&md.cart.temp)) ( all )
   
      evaluate ($bath=&md.cart.temp)
      evaluate ($k_vdw=&md.cart.vdw.init)
  
      evaluate ($i_cool = 0)
      while ($i_cool <= $ncycle) loop cart
         evaluate ($i_cool = $i_cool + 1)
  
         igroup
            interaction (chemical h*) (all) weights * 1 vdw 0. elec 0. end
            interaction (not chemical h*) (not chemical h*) weights * 1 vdw $k_vdw
            end
         end
   
         dynamics  cartesian
            vscaling = true
            tcoup = false
            timestep = &md.cart.ss
            nstep = $nstep
            nprint = $nstep
            temperature = $bath
         end
   
            if ($cart_nucl_flag=false) then
            evaluate ($radius=max($fin_rad,$radius-$rad_step))
            parameter  nbonds repel=$radius   end end
         end if
         evaluate ($k_vdw=min(&md.cart.vdw.finl,$k_vdw*$vdw_step))
         evaluate ($bath=$bath-&md.cart.tmpstp)
  
            @CNS_NMRMODULE:scalecool ( kdani=$kdani;
                                       ksani=$ksani;
                                       nmr=&nmr; )
   
      end loop cart
        
      end if
   end if
     
   {- reset torsion angle topology -}
   if ( $flag_tad=true ) then
      if ($flag_cart=false) then
         dynamics torsion 
            topology  
               reset  
            end  
         end
      end if
   end if
      
    
{- Final minimization -}
   
   {- turn on proton chemical shifts -}
  
   flags include prot end   
      
   noe             
      scale * &md.pow.noe 
   end
        
   restraints dihedral  
      scale = &md.pow.cdih  
   end
                
   igroup interaction ( all ) ( all ) weights * 1 end end
  
   evaluate ($count=0 )
   evaluate ($nmr.min.num=0.)
   while (&md.pow.cycl > $count) loop pmini
   
      evaluate ($count=$count + 1)
      minimize powell nstep=&md.pow.step drop=10.0 nprint=25 end 
      evaluate ($nmr.min.num=$nmr.min.num + $mini_cycles)
       
   end loop pmini
     
   {- translate the geometric center of the structure to the origin -}
   if ($num.dani > 0. ) then
   elseif ($num.sani > 0. ) then
   else
      show ave ( x ) ( all )
      evaluate ($geom_x=-$result)
      show ave ( y ) ( all )
      evaluate ($geom_y=-$result)
      show ave ( z ) ( all )
      evaluate ($geom_z=-$result)
      coor translate vector=( $geom_x $geom_y $geom_z ) selection=( all ) end
   end if
   
   @CNS_NMRMODULE:printaccept ( ave=$ave;                 
                                ave2=$ave2;               
                                cv=$cv;                   
                                ener1=$ener1;               
                                ener2=$ener2;             
                                flag=&flg;               
                                md=&md;
                                nmr=&nmr;
                                num=$num;                 
                                output=$nmr;           
                                pdb=&pdb;  )
  
end loop main
  
   @CNS_NMRMODULE:calcave ( ave=$ave;                 
                            ave2=$ave2;               
                            cv=$cv;                   
                            ener1=$ener1;               
                            ener2=$ener2;             
                            flag=&flg;               
                            md=&md;
                            nmr=&nmr;
                            num=$num;                 
                            output=$nmr;           
                            pdb=&pdb;  )
 
        
stop

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    SER  57           1H       SER  57 -11.848  -0.940   3.685
    2    HA   SER  57           HA       SER  57 -12.539   1.305   5.440
    3    HB3  SER  57           HB2      SER  57  -9.788   1.381   4.960
    4    HG   SER  57           HG       SER  57 -11.328   0.640   7.220
    5    H    ASP  58           H        ASP  58 -10.972   3.143   4.507
    6    HA   ASP  58           HA       ASP  58 -11.971   3.789   1.957
    7    HB3  ASP  58           HB2      ASP  58  -9.531   5.223   2.583
    8    HA   PRO  59           HA       PRO  59  -9.372   1.991  -1.090
    9    HB3  PRO  59           HB2      PRO  59  -9.080   3.445  -2.853
   10    HG3  PRO  59           HG2      PRO  59 -11.306   3.798  -2.280
   11    HD3  PRO  59           2HD      PRO  59 -11.934   4.282  -0.119
   12    H    LEU  60           H        LEU  60  -8.081   4.001   1.280
   13    HA   LEU  60           HA       LEU  60  -5.343   3.959   0.608
   14    HB3  LEU  60           HB2      LEU  60  -6.721   4.243   3.275
   15    HG   LEU  60           HG       LEU  60  -4.192   3.609   3.332
   16   HD11  LEU  60          1HD1      LEU  60  -3.688   5.310   1.518
   17   HD12  LEU  60          2HD1      LEU  60  -2.647   5.337   2.941
   18   HD13  LEU  60          3HD1      LEU  60  -3.919   6.545   2.756
   19   HD21  LEU  60          3HD2      LEU  60  -4.607   6.122   4.809
   20   HD22  LEU  60          1HD2      LEU  60  -4.153   4.521   5.392
   21   HD23  LEU  60          2HD2      LEU  60  -5.843   4.884   5.040
   22    H    GLU  61           H        GLU  61  -7.341   1.816   2.599
   23    HA   GLU  61           HA       GLU  61  -5.216   0.167   3.468
   24    HB3  GLU  61           HB2      GLU  61  -8.096  -0.671   3.185
   25    HG3  GLU  61           HG2      GLU  61  -5.832  -1.546   4.933
   26    H    GLU  62           H        GLU  62  -7.676  -0.351   0.963
   27    HA   GLU  62           HA       GLU  62  -6.701  -2.787   0.019
   28    HB3  GLU  62           HB2      GLU  62  -7.789  -2.042  -2.187
   29    HG3  GLU  62           HG2      GLU  62  -9.567  -1.901   0.237
   30    H    TYR  63           H        TYR  63  -5.606   0.474  -0.532
   31    HA   TYR  63           HA       TYR  63  -4.123   0.006  -2.884
   32    HB3  TYR  63           HB2      TYR  63  -2.652   1.877  -1.510
   33    HD1  TYR  63           1HD      TYR  63  -6.042   1.753  -3.093
   34    HD2  TYR  63           2HD      TYR  63  -2.165   3.494  -3.045
   35    HE1  TYR  63           1HE      TYR  63  -6.604   3.047  -5.104
   36    HE2  TYR  63           2HE      TYR  63  -2.710   4.791  -5.049
   37    HH   TYR  63           HH       TYR  63  -4.241   4.759  -6.911
   38    H    CYS  64           H        CYS  64  -2.928   0.336   0.464
   39    HA   CYS  64           HA       CYS  64  -0.390  -0.550  -0.111
   40    HB3  CYS  64           HB2      CYS  64  -0.513  -1.382   2.436
   41    H    LYS  65           H        LYS  65  -3.273  -2.323  -0.141
   42    HA   LYS  65           HA       LYS  65  -1.977  -4.888   0.240
   43    HB3  LYS  65           HB2      LYS  65  -4.782  -4.099  -0.574
   44    HG3  LYS  65           HG2      LYS  65  -4.151  -6.876   0.265
   45    HD3  LYS  65           HD2      LYS  65  -6.473  -6.125   0.033
   46    HE3  LYS  65           2HE      LYS  65  -5.492  -4.821  -2.271
   47    HZ1  LYS  65           3HZ      LYS  65  -7.268  -5.565  -3.844
   48    HZ2  LYS  65           1HZ      LYS  65  -7.480  -6.936  -2.875
   49    HZ3  LYS  65           2HZ      LYS  65  -5.997  -6.662  -3.641
   50    H    ASP  66           H        ASP  66  -3.275  -2.862  -2.368
   51    HA   ASP  66           HA       ASP  66  -2.345  -4.749  -4.397
   52    HB3  ASP  66           HB2      ASP  66  -3.634  -3.244  -5.927
   53    H    ASN  67           H        ASN  67  -0.825  -2.219  -2.883
   54    HA   ASN  67           HA       ASN  67   0.220  -1.005  -5.276
   55    HB3  ASN  67           HB2      ASN  67   1.385   0.466  -3.535
   56   HD21  ASN  67          1HD2      ASN  67  -1.986  -0.371  -3.386
   57   HD22  ASN  67          2HD2      ASN  67  -2.573   1.077  -4.095
   58    HA   PRO  68           HA       PRO  68   3.554  -4.130  -5.151
   59    HB3  PRO  68           HB2      PRO  68   3.834  -4.406  -7.375
   60    HG3  PRO  68           HG2      PRO  68   1.920  -3.784  -8.387
   61    HD3  PRO  68           HD2      PRO  68   0.662  -3.582  -6.489
   62    H    GLU  69           H        GLU  69   3.420  -0.663  -5.402
   63    HA   GLU  69           HA       GLU  69   6.209  -0.432  -4.490
   64    HB3  GLU  69           HB2      GLU  69   5.795   0.830  -6.513
   65    HG3  GLU  69           HG2      GLU  69   4.054   2.877  -5.525
   66    H    THR  70           H        THR  70   2.881   0.325  -3.773
   67    HA   THR  70           HA       THR  70   3.661   1.440  -1.151
   68    HB   THR  70           HB       THR  70   0.866   1.859  -1.881
   69    HG1  THR  70           1HG      THR  70   1.087   2.868  -3.716
   70   HG21  THR  70          3HG2      THR  70   2.596   4.194  -1.664
   71   HG22  THR  70          1HG2      THR  70   2.681   3.108  -0.277
   72   HG23  THR  70          2HG2      THR  70   1.128   3.775  -0.781
   73    H    ASN  71           H        ASN  71   2.674  -1.357  -2.479
   74    HA   ASN  71           HA       ASN  71   0.940  -2.094  -0.264
   75    HB3  ASN  71           HB2      ASN  71   1.142  -3.117  -2.892
   76   HD21  ASN  71          1HD2      ASN  71   3.640  -3.752  -2.273
   77   HD22  ASN  71          2HD2      ASN  71   3.834  -5.466  -2.150
   78    H    GLU  72           H        GLU  72   4.000  -1.673  -1.240
   79    HA   GLU  72           HA       GLU  72   5.250  -3.531   0.676
   80    HB3  GLU  72           HB2      GLU  72   7.253  -3.244  -0.439
   81    HG3  GLU  72           HG2      GLU  72   6.865  -2.700  -2.917
   82    H    CYS  73           H        CYS  73   3.712  -0.739   0.494
   83    HA   CYS  73           HA       CYS  73   5.162   1.251   1.453
   84    HB3  CYS  73           HB2      CYS  73   2.730   1.379   0.915
   85    H    ARG  74           H        ARG  74   3.989  -1.508   3.127
   86    HA   ARG  74           HA       ARG  74   4.438  -0.645   5.799
   87    HB3  ARG  74           HB2      ARG  74   4.248  -3.428   4.635
   88    HG3  ARG  74           HG2      ARG  74   4.781  -2.551   7.359
   89    HD3  ARG  74           HD2      ARG  74   2.475  -4.420   6.821
   90    HE   ARG  74           HE       ARG  74   3.215  -5.348   8.777
   91   HH11  ARG  74          1HH1      ARG  74   3.529  -1.878   8.987
   92   HH12  ARG  74          2HH1      ARG  74   3.964  -1.894  10.663
   93   HH21  ARG  74          1HH2      ARG  74   3.784  -5.371  10.980
   94   HH22  ARG  74          2HH2      ARG  74   4.109  -3.878  11.795
   95    H    THR  75           H        THR  75   6.422  -2.251   3.393
   96    HA   THR  75           HA       THR  75   8.618  -2.549   5.292
   97    HB   THR  75           HB       THR  75   8.960  -3.266   2.429
   98    HG1  THR  75           1HG      THR  75   7.146  -4.542   4.177
   99   HG21  THR  75          3HG2      THR  75  10.266  -4.994   3.195
  100   HG22  THR  75          1HG2      THR  75   9.452  -5.058   4.757
  101   HG23  THR  75          2HG2      THR  75  10.569  -3.742   4.399
  102    H    TYR  76           H        TYR  76   8.326  -1.333   1.947
  103    HA   TYR  76           HA       TYR  76  10.575   0.458   2.427
  104    HB3  TYR  76           HB2      TYR  76   9.031  -0.016  -0.130
  105    HD1  TYR  76           1HD      TYR  76  12.590   0.534   0.855
  106    HD2  TYR  76           2HD      TYR  76   9.286   1.849  -1.481
  107    HE1  TYR  76           1HE      TYR  76  14.025   2.221  -0.213
  108    HE2  TYR  76           2HE      TYR  76  10.712   3.540  -2.556
  109    HH   TYR  76           HH       TYR  76  13.320   3.744  -2.989
  110    H    ASP  77           H        ASP  77  10.390   2.686   1.441
  111    HA   ASP  77           HA       ASP  77   7.873   3.889   2.354
  112    HB3  ASP  77           HB2      ASP  77   9.917   5.837   1.809
  113    H    ASN  78           H        ASN  78   6.677   5.234   1.068
  114    HA   ASN  78           HA       ASN  78   7.644   5.811  -1.633
  115    HB3  ASN  78           HB2      ASN  78   4.827   5.031  -1.629
  116   HD21  ASN  78          1HD2      ASN  78   7.775   3.343  -2.603
  117   HD22  ASN  78          2HD2      ASN  78   7.528   3.525  -4.303
  Start of MODEL    2
    1    H    SER  57           1H       SER  57 -12.681  -0.516   5.437
    2    HA   SER  57           HA       SER  57 -11.366   0.329   7.387
    3    HB3  SER  57           HB2      SER  57  -8.818  -0.146   6.301
    4    HG   SER  57           HG       SER  57  -9.530  -0.020   8.556
    5    H    ASP  58           H        ASP  58  -9.368   1.883   6.742
    6    HA   ASP  58           HA       ASP  58 -10.409   3.730   4.900
    7    HB3  ASP  58           HB2      ASP  58  -7.546   4.025   5.256
    8    HA   PRO  59           HA       PRO  59  -9.138   2.623   0.845
    9    HB3  PRO  59           HB2      PRO  59  -8.581   4.504  -0.362
   10    HG3  PRO  59           HG2      PRO  59 -10.414   5.228   0.874
   11    HD3  PRO  59           2HD      PRO  59 -10.504   4.972   3.160
   12    H    LEU  60           H        LEU  60  -6.864   3.074   3.289
   13    HA   LEU  60           HA       LEU  60  -4.442   2.574   2.001
   14    HB3  LEU  60           HB2      LEU  60  -5.323   1.858   4.796
   15    HG   LEU  60           HG       LEU  60  -3.171   0.697   3.934
   16   HD11  LEU  60          1HD1      LEU  60  -2.501   3.149   3.070
   17   HD12  LEU  60          2HD1      LEU  60  -1.321   1.911   3.500
   18   HD13  LEU  60          3HD1      LEU  60  -1.741   3.170   4.661
   19   HD21  LEU  60          3HD2      LEU  60  -3.585   2.235   6.449
   20   HD22  LEU  60          1HD2      LEU  60  -2.019   1.472   6.167
   21   HD23  LEU  60          2HD2      LEU  60  -3.484   0.493   6.193
   22    H    GLU  61           H        GLU  61  -7.011   0.416   2.970
   23    HA   GLU  61           HA       GLU  61  -5.587  -2.003   2.844
   24    HB3  GLU  61           HB2      GLU  61  -8.381  -2.164   1.978
   25    HG3  GLU  61           HG2      GLU  61  -7.346  -3.129   4.601
   26    H    GLU  62           H        GLU  62  -7.655  -0.459   0.418
   27    HA   GLU  62           HA       GLU  62  -7.096  -2.295  -1.641
   28    HB3  GLU  62           HB2      GLU  62  -7.832  -0.415  -3.167
   29    HG3  GLU  62           HG2      GLU  62  -9.365  -2.108  -1.807
   30    H    TYR  63           H        TYR  63  -5.401   0.429  -0.395
   31    HA   TYR  63           HA       TYR  63  -3.835   1.025  -2.620
   32    HB3  TYR  63           HB2      TYR  63  -2.159   1.576  -0.560
   33    HD1  TYR  63           1HD      TYR  63  -2.473   2.609  -3.094
   34    HD2  TYR  63           2HD      TYR  63  -4.550   3.774   0.420
   35    HE1  TYR  63           1HE      TYR  63  -2.911   4.780  -4.097
   36    HE2  TYR  63           2HE      TYR  63  -4.999   5.971  -0.570
   37    HH   TYR  63           HH       TYR  63  -4.143   7.437  -2.288
   38    H    CYS  64           H        CYS  64  -2.852  -0.942   0.220
   39    HA   CYS  64           HA       CYS  64  -0.533  -1.820  -1.091
   40    HB3  CYS  64           HB2      CYS  64  -0.877  -3.859   0.632
   41    H    LYS  65           H        LYS  65  -3.830  -2.662  -1.458
   42    HA   LYS  65           HA       LYS  65  -3.482  -5.288  -2.500
   43    HB3  LYS  65           HB2      LYS  65  -5.689  -3.284  -3.035
   44    HG3  LYS  65           HG2      LYS  65  -6.365  -6.116  -3.070
   45    HD3  LYS  65           2HD      LYS  65  -7.923  -4.333  -3.693
   46    HE3  LYS  65           2HE      LYS  65  -5.731  -3.275  -5.068
   47    HZ1  LYS  65           3HZ      LYS  65  -6.870  -4.846  -6.884
   48    HZ2  LYS  65           1HZ      LYS  65  -6.124  -3.376  -7.267
   49    HZ3  LYS  65           2HZ      LYS  65  -7.805  -3.452  -7.093
   50    H    ASP  66           H        ASP  66  -3.551  -2.026  -3.878
   51    HA   ASP  66           HA       ASP  66  -3.035  -3.040  -6.559
   52    HB3  ASP  66           HB2      ASP  66  -2.655  -0.161  -6.089
   53    H    ASN  67           H        ASN  67  -1.342  -1.501  -3.900
   54    HA   ASN  67           HA       ASN  67   1.232  -1.934  -5.251
   55    HB3  ASN  67           HB2      ASN  67   2.010   0.057  -4.381
   56   HD21  ASN  67          1HD2      ASN  67  -1.376   0.447  -3.646
   57   HD22  ASN  67          2HD2      ASN  67  -1.702   1.570  -4.907
   58    HA   PRO  68           HA       PRO  68   0.780  -4.432  -1.372
   59    HB3  PRO  68           HB2      PRO  68  -0.263  -6.115  -2.529
   60    HG3  PRO  68           HG2      PRO  68   0.195  -6.508  -4.770
   61    HD3  PRO  68           2HD      PRO  68  -0.201  -4.264  -4.953
   62    H    GLU  69           H        GLU  69   3.436  -3.407  -3.101
   63    HA   GLU  69           HA       GLU  69   5.158  -5.209  -1.525
   64    HB3  GLU  69           HB2      GLU  69   6.202  -3.393  -3.661
   65    HG3  GLU  69           HG2      GLU  69   7.026  -6.180  -2.889
   66    H    THR  70           H        THR  70   5.219  -1.679  -2.482
   67    HA   THR  70           HA       THR  70   5.774  -1.133   0.256
   68    HB   THR  70           HB       THR  70   8.014  -1.745  -0.691
   69    HG1  THR  70           1HG      THR  70   8.150  -0.548   1.107
   70   HG21  THR  70          3HG2      THR  70   8.044  -0.821  -2.847
   71   HG22  THR  70          1HG2      THR  70   9.170   0.149  -1.896
   72   HG23  THR  70          2HG2      THR  70   7.559   0.770  -2.260
   73    H    ASN  71           H        ASN  71   5.176   0.114  -2.864
   74    HA   ASN  71           HA       ASN  71   5.301   2.761  -2.451
   75    HB3  ASN  71           HB2      ASN  71   3.766   3.102  -4.186
   76   HD21  ASN  71          1HD2      ASN  71   3.786  -0.422  -4.103
   77   HD22  ASN  71          2HD2      ASN  71   4.824  -0.627  -5.470
   78    H    GLU  72           H        GLU  72   2.692   0.672  -1.509
   79    HA   GLU  72           HA       GLU  72   1.667   2.826   0.221
   80    HB3  GLU  72           HB2      GLU  72  -0.451   1.717   0.222
   81    HG3  GLU  72           HG2      GLU  72  -1.015   1.586  -2.187
   82    H    CYS  73           H        CYS  73   3.201  -0.137  -0.116
   83    HA   CYS  73           HA       CYS  73   2.580  -0.941   2.506
   84    HB3  CYS  73           HB2      CYS  73   4.162  -2.805   1.250
   85    H    ARG  74           H        ARG  74   4.420   1.301   2.043
   86    HA   ARG  74           HA       ARG  74   7.092   0.465   2.484
   87    HB3  ARG  74           HB2      ARG  74   5.762   3.113   3.088
   88    HG3  ARG  74           HG2      ARG  74   8.656   2.328   2.998
   89    HD3  ARG  74           2HD      ARG  74   9.008   4.857   3.191
   90    HE   ARG  74           HE       ARG  74   8.622   3.362   0.768
   91   HH11  ARG  74          1HH1      ARG  74   9.456   6.476   2.105
   92   HH12  ARG  74          2HH1      ARG  74  10.335   6.983   0.702
   93   HH21  ARG  74          1HH2      ARG  74   9.780   4.026  -1.078
   94   HH22  ARG  74          2HH2      ARG  74  10.520   5.592  -1.106
   95    H    THR  75           H        THR  75   4.387   1.160   4.582
   96    HA   THR  75           HA       THR  75   6.077   0.593   6.926
   97    HB   THR  75           HB       THR  75   3.431   2.056   6.800
   98    HG1  THR  75           1HG      THR  75   4.563   3.851   6.832
   99   HG21  THR  75          3HG2      THR  75   3.344   2.151   9.020
  100   HG22  THR  75          1HG2      THR  75   5.084   2.399   9.172
  101   HG23  THR  75          2HG2      THR  75   4.440   0.769   8.984
  102    H    TYR  76           H        TYR  76   3.080  -0.182   5.267
  103    HA   TYR  76           HA       TYR  76   2.204  -2.071   7.245
  104    HB3  TYR  76           HB2      TYR  76   1.068  -2.391   4.568
  105    HD1  TYR  76           1HD      TYR  76   0.541  -1.092   8.024
  106    HD2  TYR  76           2HD      TYR  76  -1.092  -3.233   4.729
  107    HE1  TYR  76           1HE      TYR  76  -1.430  -1.664   9.379
  108    HE2  TYR  76           2HE      TYR  76  -3.068  -3.808   6.076
  109    HH   TYR  76           HH       TYR  76  -3.748  -3.989   8.364
  110    H    ASP  77           H        ASP  77   1.422  -4.284   5.931
  111    HA   ASP  77           HA       ASP  77   2.124  -6.346   5.288
  112    HB3  ASP  77           HB2      ASP  77   3.916  -4.620   3.582
  113    H    ASN  78           H        ASN  78   3.934  -7.904   5.389
  114    HA   ASN  78           HA       ASN  78   5.777  -7.146   7.534
  115    HB3  ASN  78           HB2      ASN  78   5.896  -9.944   6.867
  116   HD21  ASN  78          1HD2      ASN  78   7.331  -8.904   8.656
  117   HD22  ASN  78          2HD2      ASN  78   6.721  -9.085  10.262
  Start of MODEL    3
    1    H    SER  57           1H       SER  57 -12.068  -2.013   1.750
    2    HA   SER  57           HA       SER  57 -12.973  -1.113   4.404
    3    HB3  SER  57           HB2      SER  57 -10.182  -1.092   4.227
    4    HG   SER  57           HG       SER  57 -10.833  -3.312   5.412
    5    H    ASP  58           H        ASP  58 -11.160   0.673   4.956
    6    HA   ASP  58           HA       ASP  58 -11.815   2.919   3.383
    7    HB3  ASP  58           HB2      ASP  58  -9.387   3.308   4.919
    8    HA   PRO  59           HA       PRO  59  -8.978   3.167   0.040
    9    HB3  PRO  59           HB2      PRO  59  -8.381   5.359  -0.341
   10    HG3  PRO  59           HG2      PRO  59 -10.635   5.549   0.204
   11    HD3  PRO  59           2HD      PRO  59 -11.495   4.613   2.122
   12    H    LEU  60           H        LEU  60  -7.868   3.023   3.215
   13    HA   LEU  60           HA       LEU  60  -5.067   3.010   2.753
   14    HB3  LEU  60           HB2      LEU  60  -6.779   2.040   5.031
   15    HG   LEU  60           HG       LEU  60  -3.862   1.680   4.675
   16   HD11  LEU  60          1HD1      LEU  60  -3.894   1.849   7.343
   17   HD12  LEU  60          2HD1      LEU  60  -5.051   3.124   6.962
   18   HD13  LEU  60          3HD1      LEU  60  -3.418   3.189   6.300
   19   HD21  LEU  60          3HD2      LEU  60  -4.273  -0.335   5.585
   20   HD22  LEU  60          1HD2      LEU  60  -5.947   0.029   5.166
   21   HD23  LEU  60          2HD2      LEU  60  -5.364   0.320   6.805
   22    H    GLU  61           H        GLU  61  -7.414   0.398   3.344
   23    HA   GLU  61           HA       GLU  61  -5.577  -1.703   3.006
   24    HB3  GLU  61           HB2      GLU  61  -7.901  -2.900   2.359
   25    HG3  GLU  61           HG2      GLU  61  -8.302  -2.548   5.050
   26    H    GLU  62           H        GLU  62  -7.741  -0.096   0.726
   27    HA   GLU  62           HA       GLU  62  -7.340  -1.810  -1.448
   28    HB3  GLU  62           HB2      GLU  62  -7.841   0.275  -2.835
   29    HG3  GLU  62           HG2      GLU  62 -10.180   0.419  -2.153
   30    H    TYR  63           H        TYR  63  -5.376   0.788  -0.164
   31    HA   TYR  63           HA       TYR  63  -3.735   1.131  -2.435
   32    HB3  TYR  63           HB2      TYR  63  -2.081   1.601  -0.274
   33    HD1  TYR  63           1HD      TYR  63  -5.108   3.343  -1.632
   34    HD2  TYR  63           2HD      TYR  63  -0.901   3.408  -1.027
   35    HE1  TYR  63           1HE      TYR  63  -4.983   5.507  -2.785
   36    HE2  TYR  63           2HE      TYR  63  -0.756   5.567  -2.177
   37    HH   TYR  63           HH       TYR  63  -1.962   6.940  -3.688
   38    H    CYS  64           H        CYS  64  -2.967  -0.560   0.620
   39    HA   CYS  64           HA       CYS  64  -0.640  -1.706  -0.289
   40    HB3  CYS  64           HB2      CYS  64  -1.126  -3.517   1.466
   41    H    LYS  65           H        LYS  65  -3.852  -2.417  -1.203
   42    HA   LYS  65           HA       LYS  65  -3.257  -5.037  -2.287
   43    HB3  LYS  65           HB2      LYS  65  -5.647  -3.192  -2.549
   44    HG3  LYS  65           HG2      LYS  65  -6.650  -5.560  -3.281
   45    HD3  LYS  65           2HD      LYS  65  -6.591  -4.768  -5.595
   46    HE3  LYS  65           2HE      LYS  65  -6.829  -2.160  -4.313
   47    HZ1  LYS  65           3HZ      LYS  65  -9.286  -2.873  -4.931
   48    HZ2  LYS  65           1HZ      LYS  65  -8.461  -3.980  -5.909
   49    HZ3  LYS  65           2HZ      LYS  65  -8.193  -2.319  -6.097
   50    H    ASP  66           H        ASP  66  -3.659  -1.689  -3.321
   51    HA   ASP  66           HA       ASP  66  -2.959  -2.282  -6.082
   52    HB3  ASP  66           HB2      ASP  66  -3.079   0.292  -6.212
   53    H    ASN  67           H        ASN  67  -1.296  -1.951  -3.268
   54    HA   ASN  67           HA       ASN  67   1.040  -0.527  -4.301
   55    HB3  ASN  67           HB2      ASN  67   1.705  -0.900  -1.841
   56   HD21  ASN  67          1HD2      ASN  67  -1.289   0.335  -3.153
   57   HD22  ASN  67          2HD2      ASN  67  -1.040   1.953  -2.661
   58    HA   PRO  68           HA       PRO  68   2.433  -4.916  -4.883
   59    HB3  PRO  68           HB2      PRO  68   1.803  -4.945  -7.113
   60    HG3  PRO  68           HG2      PRO  68   1.568  -2.977  -8.313
   61    HD3  PRO  68           2HD      PRO  68   0.351  -2.359  -6.482
   62    H    GLU  69           H        GLU  69   4.017  -1.989  -6.133
   63    HA   GLU  69           HA       GLU  69   6.586  -2.835  -5.025
   64    HB3  GLU  69           HB2      GLU  69   6.678  -1.988  -7.296
   65    HG3  GLU  69           HG2      GLU  69   5.281   0.425  -6.189
   66    H    THR  70           H        THR  70   3.904  -1.485  -3.969
   67    HA   THR  70           HA       THR  70   5.215   0.191  -1.955
   68    HB   THR  70           HB       THR  70   2.843   1.333  -1.958
   69    HG1  THR  70           1HG      THR  70   2.018   1.502  -4.067
   70   HG21  THR  70          3HG2      THR  70   4.943   1.987  -3.999
   71   HG22  THR  70          1HG2      THR  70   4.841   2.596  -2.348
   72   HG23  THR  70          2HG2      THR  70   3.615   3.050  -3.532
   73    H    ASN  71           H        ASN  71   4.226  -2.676  -2.403
   74    HA   ASN  71           HA       ASN  71   2.185  -3.147  -0.454
   75    HB3  ASN  71           HB2      ASN  71   3.229  -4.798  -2.257
   76   HD21  ASN  71          1HD2      ASN  71   5.628  -3.599  -1.357
   77   HD22  ASN  71          2HD2      ASN  71   6.719  -4.865  -0.928
   78    H    GLU  72           H        GLU  72   4.914  -1.688  -0.572
   79    HA   GLU  72           HA       GLU  72   6.099  -2.342   2.032
   80    HB3  GLU  72           HB2      GLU  72   7.593  -2.023   0.031
   81    HG3  GLU  72           HG2      GLU  72   6.125   0.475  -0.186
   82    H    CYS  73           H        CYS  73   3.606  -0.941   0.893
   83    HA   CYS  73           HA       CYS  73   3.376   1.620   1.220
   84    HB3  CYS  73           HB2      CYS  73   1.438   0.690   0.440
   85    H    ARG  74           H        ARG  74   4.951   0.569   3.340
   86    HA   ARG  74           HA       ARG  74   3.528   1.142   5.821
   87    HB3  ARG  74           HB2      ARG  74   6.371   0.276   5.277
   88    HG3  ARG  74           HG2      ARG  74   5.130   1.247   7.737
   89    HD3  ARG  74           2HD      ARG  74   6.919  -1.140   7.999
   90    HE   ARG  74           HE       ARG  74   6.609  -0.516  10.164
   91   HH11  ARG  74          1HH1      ARG  74   3.644   0.103   8.432
   92   HH12  ARG  74          2HH1      ARG  74   2.783   0.628   9.840
   93   HH21  ARG  74          1HH2      ARG  74   5.478   0.168  12.018
   94   HH22  ARG  74          2HH2      ARG  74   3.826   0.664  11.877
   95    H    THR  75           H        THR  75   4.581   3.083   3.557
   96    HA   THR  75           HA       THR  75   5.470   5.149   3.352
   97    HB   THR  75           HB       THR  75   3.662   6.131   4.259
   98    HG1  THR  75           1HG      THR  75   4.859   7.642   5.091
   99   HG21  THR  75          3HG2      THR  75   4.042   4.789   6.917
  100   HG22  THR  75          1HG2      THR  75   2.996   4.189   5.631
  101   HG23  THR  75          2HG2      THR  75   2.659   5.746   6.389
  102    H    TYR  76           H        TYR  76   6.687   6.976   4.630
  103    HA   TYR  76           HA       TYR  76   8.995   5.655   5.896
  104    HB3  TYR  76           HB2      TYR  76   9.252   8.433   4.885
  105    HD1  TYR  76           1HD      TYR  76  11.104   7.832   6.708
  106    HD2  TYR  76           2HD      TYR  76  10.899   6.161   2.799
  107    HE1  TYR  76           1HE      TYR  76  13.497   7.280   6.824
  108    HE2  TYR  76           2HE      TYR  76  13.291   5.605   2.905
  109    HH   TYR  76           HH       TYR  76  15.103   5.823   5.825
  110    H    ASP  77           H        ASP  77   7.342   8.818   5.944
  111    HA   ASP  77           HA       ASP  77   8.246   9.295   8.654
  112    HB3  ASP  77           HB2      ASP  77   6.494  11.331   8.080
  113    H    ASN  78           H        ASN  78   6.700   9.952  10.348
  114    HA   ASN  78           HA       ASN  78   4.401   8.147  10.342
  115    HB3  ASN  78           HB2      ASN  78   4.341   8.616  12.791
  116   HD21  ASN  78          1HD2      ASN  78   5.508   7.297  14.205
  117   HD22  ASN  78          2HD2      ASN  78   6.703   6.188  13.632
  Start of MODEL    4
    1    H    SER  57           1H       SER  57 -13.243  -1.322   4.685
    2    HA   SER  57           HA       SER  57 -12.053  -0.348   6.373
    3    HB3  SER  57           HB2      SER  57  -9.345  -0.578   5.682
    4    HG   SER  57           HG       SER  57 -10.137  -0.635   7.799
    5    H    ASP  58           H        ASP  58 -10.135   1.391   6.144
    6    HA   ASP  58           HA       ASP  58 -11.017   3.265   4.248
    7    HB3  ASP  58           HB2      ASP  58  -8.294   3.773   5.102
    8    HA   PRO  59           HA       PRO  59  -9.013   2.551   0.411
    9    HB3  PRO  59           HB2      PRO  59  -8.406   4.548  -0.569
   10    HG3  PRO  59           HG2      PRO  59 -10.479   5.039   0.369
   11    HD3  PRO  59           2HD      PRO  59 -10.932   4.611   2.584
   12    H    LEU  60           H        LEU  60  -7.201   2.961   3.220
   13    HA   LEU  60           HA       LEU  60  -4.573   2.690   2.277
   14    HB3  LEU  60           HB2      LEU  60  -3.956   2.141   4.510
   15    HG   LEU  60           HG       LEU  60  -6.315   4.009   4.520
   16   HD11  LEU  60          1HD1      LEU  60  -6.021   4.497   6.765
   17   HD12  LEU  60          2HD1      LEU  60  -4.435   3.729   6.830
   18   HD13  LEU  60          3HD1      LEU  60  -5.890   2.739   6.727
   19   HD21  LEU  60          3HD2      LEU  60  -3.476   4.715   5.115
   20   HD22  LEU  60          1HD2      LEU  60  -4.765   5.713   4.443
   21   HD23  LEU  60          2HD2      LEU  60  -3.987   4.486   3.443
   22    H    GLU  61           H        GLU  61  -7.004   0.292   3.180
   23    HA   GLU  61           HA       GLU  61  -5.368  -1.976   2.979
   24    HB3  GLU  61           HB2      GLU  61  -8.016  -2.662   2.183
   25    HG3  GLU  61           HG2      GLU  61  -6.533  -3.960   3.701
   26    H    GLU  62           H        GLU  62  -7.573  -0.549   0.605
   27    HA   GLU  62           HA       GLU  62  -6.953  -2.339  -1.479
   28    HB3  GLU  62           HB2      GLU  62  -7.828  -0.504  -2.976
   29    HG3  GLU  62           HG2      GLU  62  -9.842  -0.746  -0.827
   30    H    TYR  63           H        TYR  63  -5.370   0.484  -0.247
   31    HA   TYR  63           HA       TYR  63  -3.885   1.220  -2.470
   32    HB3  TYR  63           HB2      TYR  63  -2.146   1.520  -0.314
   33    HD1  TYR  63           1HD      TYR  63  -5.151   2.929  -1.963
   34    HD2  TYR  63           2HD      TYR  63  -1.290   3.688  -0.374
   35    HE1  TYR  63           1HE      TYR  63  -5.208   5.174  -2.934
   36    HE2  TYR  63           2HE      TYR  63  -1.319   5.934  -1.341
   37    HH   TYR  63           HH       TYR  63  -3.426   6.907  -3.687
   38    H    CYS  64           H        CYS  64  -2.765  -0.901   0.198
   39    HA   CYS  64           HA       CYS  64  -0.493  -1.686  -1.259
   40    HB3  CYS  64           HB2      CYS  64  -1.795  -3.335   0.922
   41    H    LYS  65           H        LYS  65  -3.798  -2.575  -1.491
   42    HA   LYS  65           HA       LYS  65  -3.491  -5.157  -2.625
   43    HB3  LYS  65           HB2      LYS  65  -5.673  -3.124  -3.161
   44    HG3  LYS  65           HG2      LYS  65  -6.282  -5.998  -3.131
   45    HD3  LYS  65           2HD      LYS  65  -7.985  -4.305  -3.579
   46    HE3  LYS  65           2HE      LYS  65  -6.069  -3.512  -5.735
   47    HZ1  LYS  65           3HZ      LYS  65  -8.142  -2.109  -6.448
   48    HZ2  LYS  65           1HZ      LYS  65  -8.994  -3.447  -5.858
   49    HZ3  LYS  65           2HZ      LYS  65  -7.867  -3.644  -7.104
   50    H    ASP  66           H        ASP  66  -3.519  -1.870  -3.911
   51    HA   ASP  66           HA       ASP  66  -2.979  -2.807  -6.619
   52    HB3  ASP  66           HB2      ASP  66  -2.525  -0.037  -6.507
   53    H    ASN  67           H        ASN  67  -1.365  -1.380  -3.861
   54    HA   ASN  67           HA       ASN  67   1.259  -1.636  -5.177
   55    HB3  ASN  67           HB2      ASN  67   1.973   0.120  -3.693
   56   HD21  ASN  67          1HD2      ASN  67  -1.435   0.706  -3.701
   57   HD22  ASN  67          2HD2      ASN  67  -1.429   1.893  -4.953
   58    HA   PRO  68           HA       PRO  68   0.576  -4.952  -1.977
   59    HB3  PRO  68           HB2      PRO  68  -0.019  -6.461  -3.567
   60    HG3  PRO  68           HG2      PRO  68   0.688  -6.222  -5.774
   61    HD3  PRO  68           2HD      PRO  68  -0.186  -4.136  -5.324
   62    H    GLU  69           H        GLU  69   3.490  -3.621  -3.329
   63    HA   GLU  69           HA       GLU  69   4.950  -5.408  -1.491
   64    HB3  GLU  69           HB2      GLU  69   6.978  -4.357  -2.764
   65    HG3  GLU  69           HG2      GLU  69   5.542  -6.050  -4.659
   66    H    THR  70           H        THR  70   5.269  -1.856  -2.394
   67    HA   THR  70           HA       THR  70   5.503  -1.377   0.409
   68    HB   THR  70           HB       THR  70   7.800  -2.113  -0.251
   69    HG1  THR  70           1HG      THR  70   8.804  -0.390   0.870
   70   HG21  THR  70          3HG2      THR  70   8.002   0.561  -1.602
   71   HG22  THR  70          1HG2      THR  70   7.824  -0.964  -2.469
   72   HG23  THR  70          2HG2      THR  70   9.246  -0.683  -1.464
   73    H    ASN  71           H        ASN  71   5.396  -0.077  -2.750
   74    HA   ASN  71           HA       ASN  71   5.662   2.528  -2.399
   75    HB3  ASN  71           HB2      ASN  71   4.248   2.953  -4.204
   76   HD21  ASN  71          1HD2      ASN  71   3.789  -0.528  -4.017
   77   HD22  ASN  71          2HD2      ASN  71   4.851  -0.922  -5.324
   78    H    GLU  72           H        GLU  72   2.818   0.737  -1.514
   79    HA   GLU  72           HA       GLU  72   1.989   3.029   0.147
   80    HB3  GLU  72           HB2      GLU  72  -0.252   2.238   0.037
   81    HG3  GLU  72           HG2      GLU  72  -0.719   2.163  -2.363
   82    H    CYS  73           H        CYS  73   3.191  -0.084  -0.061
   83    HA   CYS  73           HA       CYS  73   2.351  -0.739   2.558
   84    HB3  CYS  73           HB2      CYS  73   3.909  -2.717   1.215
   85    H    ARG  74           H        ARG  74   4.503   1.229   2.000
   86    HA   ARG  74           HA       ARG  74   6.949  -0.004   2.893
   87    HB3  ARG  74           HB2      ARG  74   6.216   2.913   2.565
   88    HG3  ARG  74           HG2      ARG  74   9.019   1.937   2.445
   89    HD3  ARG  74           2HD      ARG  74   8.140   4.457   3.744
   90    HE   ARG  74           HE       ARG  74  10.542   3.514   2.631
   91   HH11  ARG  74          1HH1      ARG  74   8.614   6.419   2.786
   92   HH12  ARG  74          2HH1      ARG  74   9.971   7.479   2.609
   93   HH21  ARG  74          1HH2      ARG  74  12.329   4.908   2.397
   94   HH22  ARG  74          2HH2      ARG  74  12.080   6.622   2.388
   95    H    THR  75           H        THR  75   4.271   1.712   4.311
   96    HA   THR  75           HA       THR  75   5.505   2.353   6.786
   97    HB   THR  75           HB       THR  75   2.589   1.884   6.783
   98    HG1  THR  75           1HG      THR  75   3.685   3.921   5.150
   99   HG21  THR  75          3HG2      THR  75   3.487   4.599   7.165
  100   HG22  THR  75          1HG2      THR  75   4.340   3.468   8.214
  101   HG23  THR  75          2HG2      THR  75   2.578   3.544   8.247
  102    H    TYR  76           H        TYR  76   3.689   1.375   8.685
  103    HA   TYR  76           HA       TYR  76   4.839  -1.137   9.274
  104    HB3  TYR  76           HB2      TYR  76   2.449  -0.759  10.784
  105    HD1  TYR  76           1HD      TYR  76   4.867  -2.521  10.875
  106    HD2  TYR  76           2HD      TYR  76   4.062   1.210  12.754
  107    HE1  TYR  76           1HE      TYR  76   6.443  -3.094  12.673
  108    HE2  TYR  76           2HE      TYR  76   5.636   0.649  14.557
  109    HH   TYR  76           HH       TYR  76   7.678  -0.881  14.808
  110    H    ASP  77           H        ASP  77   2.814  -2.715  10.250
  111    HA   ASP  77           HA       ASP  77   0.896  -3.198   8.128
  112    HB3  ASP  77           HB2      ASP  77   2.590  -5.545   8.874
  113    H    ASN  78           H        ASN  78  -0.714  -4.787   8.700
  114    HA   ASN  78           HA       ASN  78  -0.803  -6.137  11.155
  115    HB3  ASN  78           HB2      ASN  78  -2.334  -3.526  11.147
  116   HD21  ASN  78          1HD2      ASN  78  -1.369  -4.158  14.134
  117   HD22  ASN  78          2HD2      ASN  78  -2.736  -5.020  14.745
  Start of MODEL    5
    1    H    SER  57           1H       SER  57 -11.562  -1.851   4.592
    2    HA   SER  57           HA       SER  57 -11.517  -0.461   7.172
    3    HB3  SER  57           HB2      SER  57  -9.380  -1.067   7.548
    4    HG   SER  57           HG       SER  57  -9.712  -2.796   5.320
    5    H    ASP  58           H        ASP  58  -9.743   1.384   6.657
    6    HA   ASP  58           HA       ASP  58 -10.989   3.172   4.899
    7    HB3  ASP  58           HB2      ASP  58  -8.203   3.837   5.285
    8    HA   PRO  59           HA       PRO  59  -9.587   2.469   0.800
    9    HB3  PRO  59           HB2      PRO  59  -9.246   4.469  -0.293
   10    HG3  PRO  59           HG2      PRO  59 -11.157   4.900   0.958
   11    HD3  PRO  59           2HD      PRO  59 -11.236   4.485   3.219
   12    H    LEU  60           H        LEU  60  -7.373   3.044   3.280
   13    HA   LEU  60           HA       LEU  60  -4.927   2.842   1.914
   14    HB3  LEU  60           HB2      LEU  60  -4.946   3.641   4.165
   15    HG   LEU  60           HG       LEU  60  -6.861   1.907   4.844
   16   HD11  LEU  60          1HD1      LEU  60  -4.826   0.165   4.693
   17   HD12  LEU  60          2HD1      LEU  60  -6.191  -0.027   5.792
   18   HD13  LEU  60          3HD1      LEU  60  -4.676   0.659   6.380
   19   HD21  LEU  60          3HD2      LEU  60  -5.045   2.553   7.077
   20   HD22  LEU  60          1HD2      LEU  60  -6.763   2.898   6.870
   21   HD23  LEU  60          2HD2      LEU  60  -5.558   3.908   6.072
   22    H    GLU  61           H        GLU  61  -7.217   0.439   3.007
   23    HA   GLU  61           HA       GLU  61  -5.556  -1.818   2.881
   24    HB3  GLU  61           HB2      GLU  61  -7.647  -2.069   3.969
   25    HG3  GLU  61           HG2      GLU  61  -8.700  -0.396   2.041
   26    H    GLU  62           H        GLU  62  -7.620  -0.333   0.426
   27    HA   GLU  62           HA       GLU  62  -7.038  -2.214  -1.603
   28    HB3  GLU  62           HB2      GLU  62  -7.827  -0.424  -3.166
   29    HG3  GLU  62           HG2      GLU  62 -10.138  -0.278  -2.322
   30    H    TYR  63           H        TYR  63  -5.377   0.571  -0.379
   31    HA   TYR  63           HA       TYR  63  -3.793   1.178  -2.585
   32    HB3  TYR  63           HB2      TYR  63  -2.128   1.512  -0.373
   33    HD1  TYR  63           1HD      TYR  63  -5.022   2.955  -2.186
   34    HD2  TYR  63           2HD      TYR  63  -1.194   3.648  -0.486
   35    HE1  TYR  63           1HE      TYR  63  -4.970   5.167  -3.233
   36    HE2  TYR  63           2HE      TYR  63  -1.115   5.859  -1.532
   37    HH   TYR  63           HH       TYR  63  -3.842   7.349  -2.891
   38    H    CYS  64           H        CYS  64  -2.842  -0.858   0.213
   39    HA   CYS  64           HA       CYS  64  -0.545  -1.796  -1.093
   40    HB3  CYS  64           HB2      CYS  64  -0.939  -3.823   0.611
   41    H    LYS  65           H        LYS  65  -3.870  -2.558  -1.478
   42    HA   LYS  65           HA       LYS  65  -3.581  -5.186  -2.520
   43    HB3  LYS  65           HB2      LYS  65  -5.715  -3.131  -3.146
   44    HG3  LYS  65           HG2      LYS  65  -7.007  -5.470  -3.212
   45    HD3  LYS  65           2HD      LYS  65  -6.925  -5.344  -5.644
   46    HE3  LYS  65           2HE      LYS  65  -6.737  -2.473  -5.094
   47    HZ1  LYS  65           3HZ      LYS  65  -9.161  -4.043  -5.716
   48    HZ2  LYS  65           1HZ      LYS  65  -8.018  -3.686  -6.911
   49    HZ3  LYS  65           2HZ      LYS  65  -8.817  -2.434  -6.104
   50    H    ASP  66           H        ASP  66  -3.515  -1.930  -3.898
   51    HA   ASP  66           HA       ASP  66  -2.944  -2.969  -6.564
   52    HB3  ASP  66           HB2      ASP  66  -2.551  -0.335  -6.862
   53    H    ASN  67           H        ASN  67  -1.329  -1.430  -3.855
   54    HA   ASN  67           HA       ASN  67   1.293  -1.856  -5.127
   55    HB3  ASN  67           HB2      ASN  67   2.040   0.106  -4.107
   56   HD21  ASN  67          1HD2      ASN  67  -1.341   0.625  -3.549
   57   HD22  ASN  67          2HD2      ASN  67  -1.585   1.716  -4.860
   58    HA   PRO  68           HA       PRO  68   0.679  -4.455  -1.331
   59    HB3  PRO  68           HB2      PRO  68  -0.369  -6.077  -2.571
   60    HG3  PRO  68           HG2      PRO  68   0.181  -6.449  -4.800
   61    HD3  PRO  68           2HD      PRO  68  -0.189  -4.195  -4.939
   62    H    GLU  69           H        GLU  69   3.446  -3.555  -3.049
   63    HA   GLU  69           HA       GLU  69   5.022  -5.383  -1.360
   64    HB3  GLU  69           HB2      GLU  69   6.895  -4.982  -2.830
   65    HG3  GLU  69           HG2      GLU  69   4.683  -5.278  -4.793
   66    H    THR  70           H        THR  70   5.336  -1.890  -2.435
   67    HA   THR  70           HA       THR  70   5.854  -1.301   0.298
   68    HB   THR  70           HB       THR  70   8.063  -2.127  -0.555
   69    HG1  THR  70           1HG      THR  70   9.112  -0.696   0.673
   70   HG21  THR  70          3HG2      THR  70   9.148   0.148  -1.664
   71   HG22  THR  70          1HG2      THR  70   7.611  -0.041  -2.509
   72   HG23  THR  70          2HG2      THR  70   8.782  -1.360  -2.504
   73    H    ASN  71           H        ASN  71   5.457  -0.099  -2.873
   74    HA   ASN  71           HA       ASN  71   5.804   2.533  -2.524
   75    HB3  ASN  71           HB2      ASN  71   4.340   2.961  -4.299
   76   HD21  ASN  71          1HD2      ASN  71   3.905  -0.516  -4.198
   77   HD22  ASN  71          2HD2      ASN  71   4.982  -0.879  -5.501
   78    H    GLU  72           H        GLU  72   2.976   0.732  -1.631
   79    HA   GLU  72           HA       GLU  72   2.150   2.988   0.075
   80    HB3  GLU  72           HB2      GLU  72  -0.090   2.185  -0.040
   81    HG3  GLU  72           HG2      GLU  72  -0.584   2.204  -2.422
   82    H    CYS  73           H        CYS  73   3.366  -0.113  -0.222
   83    HA   CYS  73           HA       CYS  73   2.536  -0.867   2.364
   84    HB3  CYS  73           HB2      CYS  73   4.078  -2.818   1.069
   85    H    ARG  74           H        ARG  74   4.665   1.171   1.908
   86    HA   ARG  74           HA       ARG  74   7.170   0.013   2.604
   87    HB3  ARG  74           HB2      ARG  74   6.238   2.871   2.929
   88    HG3  ARG  74           HG2      ARG  74   9.056   2.116   2.357
   89    HD3  ARG  74           2HD      ARG  74   8.212   4.262   4.225
   90    HE   ARG  74           HE       ARG  74  10.503   3.725   2.654
   91   HH11  ARG  74          1HH1      ARG  74   8.546   6.363   3.831
   92   HH12  ARG  74          2HH1      ARG  74   9.849   7.506   3.806
   93   HH21  ARG  74          1HH2      ARG  74  12.217   5.224   2.621
   94   HH22  ARG  74          2HH2      ARG  74  11.932   6.859   3.119
   95    H    THR  75           H        THR  75   4.596   1.596   4.432
   96    HA   THR  75           HA       THR  75   4.274   1.919   6.671
   97    HB   THR  75           HB       THR  75   3.420  -0.229   6.694
   98    HG1  THR  75           1HG      THR  75   3.781  -0.503   8.710
   99   HG21  THR  75          3HG2      THR  75   4.958  -1.288   5.134
  100   HG22  THR  75          1HG2      THR  75   4.681  -2.293   6.556
  101   HG23  THR  75          2HG2      THR  75   6.180  -1.378   6.402
  102    H    TYR  76           H        TYR  76   5.403   0.900   8.932
  103    HA   TYR  76           HA       TYR  76   8.154   1.963   8.835
  104    HB3  TYR  76           HB2      TYR  76   6.251   2.123  11.180
  105    HD1  TYR  76           1HD      TYR  76   7.976   1.552  12.801
  106    HD2  TYR  76           2HD      TYR  76   8.547   4.725  10.025
  107    HE1  TYR  76           1HE      TYR  76   9.876   2.366  14.132
  108    HE2  TYR  76           2HE      TYR  76  10.449   5.549  11.348
  109    HH   TYR  76           HH       TYR  76  11.858   3.718  13.877
  110    H    ASP  77           H        ASP  77   5.978  -0.199  10.629
  111    HA   ASP  77           HA       ASP  77   8.121  -2.150  10.850
  112    HB3  ASP  77           HB2      ASP  77   6.781  -1.886  13.422
  113    H    ASN  78           H        ASN  78   7.264  -4.199  11.943
  114    HA   ASN  78           HA       ASN  78   4.388  -4.564  11.608
  115    HB3  ASN  78           HB2      ASN  78   5.909  -6.757  10.393
  116   HD21  ASN  78          1HD2      ASN  78   3.299  -6.436  11.334
  117   HD22  ASN  78          2HD2      ASN  78   2.221  -6.483   9.985
  Start of MODEL    6
    1    H    SER  57           1H       SER  57 -12.355  -2.838   5.508
    2    HA   SER  57           HA       SER  57 -10.982  -1.832   7.024
    3    HB3  SER  57           HB2      SER  57  -8.528  -1.404   5.731
    4    HG   SER  57           HG       SER  57  -7.801  -2.924   7.333
    5    H    ASP  58           H        ASP  58  -9.526   0.289   6.679
    6    HA   ASP  58           HA       ASP  58 -11.160   2.144   5.354
    7    HB3  ASP  58           HB2      ASP  58  -8.456   3.126   5.649
    8    HA   PRO  59           HA       PRO  59 -10.079   2.327   1.105
    9    HB3  PRO  59           HB2      PRO  59 -10.070   4.511   0.360
   10    HG3  PRO  59           HG2      PRO  59 -11.903   4.465   1.790
   11    HD3  PRO  59           2HD      PRO  59 -11.734   3.662   3.936
   12    H    LEU  60           H        LEU  60  -7.719   2.784   3.478
   13    HA   LEU  60           HA       LEU  60  -5.430   3.015   1.805
   14    HB3  LEU  60           HB2      LEU  60  -5.490   3.719   4.185
   15    HG   LEU  60           HG       LEU  60  -6.543   1.338   4.863
   16   HD11  LEU  60          1HD1      LEU  60  -4.194   0.392   4.209
   17   HD12  LEU  60          2HD1      LEU  60  -5.034  -0.208   5.638
   18   HD13  LEU  60          3HD1      LEU  60  -3.739   0.978   5.809
   19   HD21  LEU  60          3HD2      LEU  60  -5.084   3.456   6.298
   20   HD22  LEU  60          1HD2      LEU  60  -5.311   1.947   7.182
   21   HD23  LEU  60          2HD2      LEU  60  -6.709   2.819   6.554
   22    H    GLU  61           H        GLU  61  -7.360   0.364   2.919
   23    HA   GLU  61           HA       GLU  61  -5.508  -1.723   2.701
   24    HB3  GLU  61           HB2      GLU  61  -8.295  -2.285   1.882
   25    HG3  GLU  61           HG2      GLU  61  -7.284  -3.473   4.338
   26    H    GLU  62           H        GLU  62  -7.666  -0.287   0.301
   27    HA   GLU  62           HA       GLU  62  -7.051  -2.058  -1.800
   28    HB3  GLU  62           HB2      GLU  62  -7.812  -0.143  -3.278
   29    HG3  GLU  62           HG2      GLU  62  -9.669  -0.892  -1.027
   30    H    TYR  63           H        TYR  63  -5.394   0.707  -0.500
   31    HA   TYR  63           HA       TYR  63  -3.798   1.315  -2.722
   32    HB3  TYR  63           HB2      TYR  63  -2.184   1.796  -0.530
   33    HD1  TYR  63           1HD      TYR  63  -5.370   3.314  -1.756
   34    HD2  TYR  63           2HD      TYR  63  -1.172   3.727  -1.219
   35    HE1  TYR  63           1HE      TYR  63  -5.464   5.535  -2.791
   36    HE2  TYR  63           2HE      TYR  63  -1.250   5.948  -2.253
   37    HH   TYR  63           HH       TYR  63  -2.808   7.160  -3.912
   38    H    CYS  64           H        CYS  64  -2.863  -0.578   0.187
   39    HA   CYS  64           HA       CYS  64  -0.477  -1.488  -0.933
   40    HB3  CYS  64           HB2      CYS  64  -0.952  -3.532   0.729
   41    H    LYS  65           H        LYS  65  -3.727  -2.334  -1.631
   42    HA   LYS  65           HA       LYS  65  -3.168  -4.925  -2.746
   43    HB3  LYS  65           HB2      LYS  65  -5.520  -3.057  -3.151
   44    HG3  LYS  65           HG2      LYS  65  -5.824  -5.957  -3.583
   45    HD3  LYS  65           2HD      LYS  65  -7.704  -4.388  -3.753
   46    HE3  LYS  65           2HE      LYS  65  -5.852  -2.770  -5.098
   47    HZ1  LYS  65           3HZ      LYS  65  -7.719  -4.042  -6.923
   48    HZ2  LYS  65           1HZ      LYS  65  -6.229  -3.302  -7.237
   49    HZ3  LYS  65           2HZ      LYS  65  -7.618  -2.357  -7.037
   50    H    ASP  66           H        ASP  66  -3.484  -1.599  -3.895
   51    HA   ASP  66           HA       ASP  66  -2.890  -2.270  -6.648
   52    HB3  ASP  66           HB2      ASP  66  -2.423   0.394  -6.524
   53    H    ASN  67           H        ASN  67  -1.258  -1.400  -3.754
   54    HA   ASN  67           HA       ASN  67   1.398  -1.477  -5.011
   55    HB3  ASN  67           HB2      ASN  67   2.067   0.020  -3.243
   56   HD21  ASN  67          1HD2      ASN  67  -0.712   1.555  -2.660
   57   HD22  ASN  67          2HD2      ASN  67  -0.807   2.577  -4.046
   58    HA   PRO  68           HA       PRO  68   0.266  -5.353  -2.650
   59    HB3  PRO  68           HB2      PRO  68   0.837  -7.037  -4.079
   60    HG3  PRO  68           HG2      PRO  68  -0.394  -5.692  -5.494
   61    HD3  PRO  68           2HD      PRO  68   0.007  -3.455  -5.639
   62    H    GLU  69           H        GLU  69   3.584  -4.159  -3.375
   63    HA   GLU  69           HA       GLU  69   4.349  -5.796  -1.048
   64    HB3  GLU  69           HB2      GLU  69   5.514  -6.309  -3.079
   65    HG3  GLU  69           HG2      GLU  69   7.103  -3.825  -3.057
   66    H    THR  70           H        THR  70   5.447  -2.463  -2.192
   67    HA   THR  70           HA       THR  70   5.416  -1.796   0.599
   68    HB   THR  70           HB       THR  70   8.043  -1.169  -0.512
   69    HG1  THR  70           1HG      THR  70   7.451  -3.864   0.118
   70   HG21  THR  70          3HG2      THR  70   6.849  -1.841   2.041
   71   HG22  THR  70          1HG2      THR  70   8.284  -0.885   1.674
   72   HG23  THR  70          2HG2      THR  70   8.393  -2.642   1.763
   73    H    ASN  71           H        ASN  71   5.855  -0.672  -2.647
   74    HA   ASN  71           HA       ASN  71   6.585   1.857  -2.219
   75    HB3  ASN  71           HB2      ASN  71   6.148   1.083  -4.465
   76   HD21  ASN  71          1HD2      ASN  71   4.805  -0.941  -3.845
   77   HD22  ASN  71          2HD2      ASN  71   3.196  -0.953  -4.460
   78    H    GLU  72           H        GLU  72   3.412   0.555  -1.620
   79    HA   GLU  72           HA       GLU  72   2.764   3.110  -0.284
   80    HB3  GLU  72           HB2      GLU  72   1.184   1.653  -2.037
   81    HG3  GLU  72           HG2      GLU  72   0.745   0.124  -0.014
   82    H    CYS  73           H        CYS  73   3.512  -0.176  -0.077
   83    HA   CYS  73           HA       CYS  73   2.444  -0.457   2.507
   84    HB3  CYS  73           HB2      CYS  73   3.917  -2.689   1.561
   85    H    ARG  74           H        ARG  74   4.809   1.273   1.998
   86    HA   ARG  74           HA       ARG  74   7.125   0.012   3.043
   87    HB3  ARG  74           HB2      ARG  74   7.345   2.015   1.714
   88    HG3  ARG  74           HG2      ARG  74   5.839   3.426   3.907
   89    HD3  ARG  74           2HD      ARG  74   6.719   4.782   1.418
   90    HE   ARG  74           HE       ARG  74   5.738   6.370   2.746
   91   HH11  ARG  74          1HH1      ARG  74   7.953   4.486   4.675
   92   HH12  ARG  74          2HH1      ARG  74   7.827   5.522   6.057
   93   HH21  ARG  74          1HH2      ARG  74   5.571   7.734   4.562
   94   HH22  ARG  74          2HH2      ARG  74   6.475   7.367   5.993
   95    H    THR  75           H        THR  75   4.378   1.602   4.482
   96    HA   THR  75           HA       THR  75   5.615   1.420   7.138
   97    HB   THR  75           HB       THR  75   2.942   2.652   6.869
   98    HG1  THR  75           1HG      THR  75   5.244   3.882   5.761
   99   HG21  THR  75          3HG2      THR  75   3.686   3.222   8.903
  100   HG22  THR  75          1HG2      THR  75   4.508   4.509   8.022
  101   HG23  THR  75          2HG2      THR  75   5.382   3.040   8.455
  102    H    TYR  76           H        TYR  76   3.367   1.255   8.717
  103    HA   TYR  76           HA       TYR  76   2.387  -1.445   8.070
  104    HB3  TYR  76           HB2      TYR  76   2.150  -0.402  10.839
  105    HD1  TYR  76           1HD      TYR  76   3.610  -3.124   8.727
  106    HD2  TYR  76           2HD      TYR  76   1.396  -2.094  12.211
  107    HE1  TYR  76           1HE      TYR  76   3.281  -5.511   9.216
  108    HE2  TYR  76           2HE      TYR  76   1.063  -4.477  12.712
  109    HH   TYR  76           HH       TYR  76   2.207  -6.649  12.184
  110    H    ASP  77           H        ASP  77   1.373   1.538   9.740
  111    HA   ASP  77           HA       ASP  77  -1.124   1.631   8.397
  112    HB3  ASP  77           HB2      ASP  77  -1.493   1.092  11.319
  113    H    ASN  78           H        ASN  78  -2.564   3.354   9.346
  114    HA   ASN  78           HA       ASN  78  -1.004   5.357  10.833
  115    HB3  ASN  78           HB2      ASN  78  -0.954   6.034   8.511
  116   HD21  ASN  78          1HD2      ASN  78  -1.710   5.039   6.766
  117   HD22  ASN  78          2HD2      ASN  78  -3.364   5.008   6.270
  Start of MODEL    7
    1    H    SER  57           1H       SER  57 -12.953  -2.392   5.109
    2    HA   SER  57           HA       SER  57 -12.476  -0.379   6.050
    3    HB3  SER  57           HB2      SER  57  -9.723  -0.536   5.506
    4    HG   SER  57           HG       SER  57 -11.264  -2.027   7.373
    5    H    ASP  58           H        ASP  58 -10.596   1.416   5.885
    6    HA   ASP  58           HA       ASP  58 -11.434   3.229   3.919
    7    HB3  ASP  58           HB2      ASP  58  -8.762   3.827   4.859
    8    HA   PRO  59           HA       PRO  59  -9.264   2.493   0.176
    9    HB3  PRO  59           HB2      PRO  59  -8.644   4.484  -0.810
   10    HG3  PRO  59           HG2      PRO  59 -10.761   4.965   0.025
   11    HD3  PRO  59           2HD      PRO  59 -11.313   4.544   2.218
   12    H    LEU  60           H        LEU  60  -7.567   3.008   3.050
   13    HA   LEU  60           HA       LEU  60  -4.905   2.757   2.239
   14    HB3  LEU  60           HB2      LEU  60  -5.340   3.450   4.464
   15    HG   LEU  60           HG       LEU  60  -7.452   1.727   4.575
   16   HD11  LEU  60          1HD1      LEU  60  -7.078  -0.054   5.994
   17   HD12  LEU  60          2HD1      LEU  60  -5.574   0.622   6.620
   18   HD13  LEU  60          3HD1      LEU  60  -5.625  -0.068   4.997
   19   HD21  LEU  60          3HD2      LEU  60  -6.968   3.824   5.885
   20   HD22  LEU  60          1HD2      LEU  60  -6.065   2.814   7.016
   21   HD23  LEU  60          2HD2      LEU  60  -7.791   2.542   6.774
   22    H    GLU  61           H        GLU  61  -7.297   0.291   3.116
   23    HA   GLU  61           HA       GLU  61  -5.595  -1.929   2.933
   24    HB3  GLU  61           HB2      GLU  61  -7.888  -3.094   2.331
   25    HG3  GLU  61           HG2      GLU  61  -8.614  -3.001   4.681
   26    H    GLU  62           H        GLU  62  -7.651  -0.375   0.522
   27    HA   GLU  62           HA       GLU  62  -7.077  -2.186  -1.572
   28    HB3  GLU  62           HB2      GLU  62  -7.847  -0.322  -3.066
   29    HG3  GLU  62           HG2      GLU  62  -9.542  -1.217  -0.764
   30    H    TYR  63           H        TYR  63  -5.400   0.548  -0.253
   31    HA   TYR  63           HA       TYR  63  -3.811   1.209  -2.444
   32    HB3  TYR  63           HB2      TYR  63  -2.157   1.511  -0.225
   33    HD1  TYR  63           1HD      TYR  63  -5.097   3.005  -1.935
   34    HD2  TYR  63           2HD      TYR  63  -1.205   3.622  -0.356
   35    HE1  TYR  63           1HE      TYR  63  -5.061   5.242  -2.929
   36    HE2  TYR  63           2HE      TYR  63  -1.145   5.859  -1.345
   37    HH   TYR  63           HH       TYR  63  -2.810   7.595  -2.086
   38    H    CYS  64           H        CYS  64  -2.863  -0.873   0.323
   39    HA   CYS  64           HA       CYS  64  -0.560  -1.778  -1.011
   40    HB3  CYS  64           HB2      CYS  64  -0.931  -3.825   0.680
   41    H    LYS  65           H        LYS  65  -3.879  -2.544  -1.379
   42    HA   LYS  65           HA       LYS  65  -3.587  -5.160  -2.457
   43    HB3  LYS  65           HB2      LYS  65  -5.745  -3.086  -2.909
   44    HG3  LYS  65           HG2      LYS  65  -6.913  -5.549  -3.196
   45    HD3  LYS  65           2HD      LYS  65  -7.141  -4.945  -5.562
   46    HE3  LYS  65           2HE      LYS  65  -8.314  -2.930  -5.283
   47    HZ1  LYS  65           3HZ      LYS  65  -9.627  -3.420  -3.523
   48    HZ2  LYS  65           1HZ      LYS  65  -8.335  -3.658  -2.457
   49    HZ3  LYS  65           2HZ      LYS  65  -8.754  -4.868  -3.563
   50    H    ASP  66           H        ASP  66  -3.564  -1.883  -3.783
   51    HA   ASP  66           HA       ASP  66  -3.038  -2.871  -6.475
   52    HB3  ASP  66           HB2      ASP  66  -2.657   0.004  -5.943
   53    H    ASN  67           H        ASN  67  -1.379  -1.376  -3.768
   54    HA   ASN  67           HA       ASN  67   1.217  -1.777  -5.097
   55    HB3  ASN  67           HB2      ASN  67   1.983   0.172  -4.070
   56   HD21  ASN  67          1HD2      ASN  67  -1.375   0.703  -3.403
   57   HD22  ASN  67          2HD2      ASN  67  -1.657   1.799  -4.702
   58    HA   PRO  68           HA       PRO  68   0.700  -4.424  -1.320
   59    HB3  PRO  68           HB2      PRO  68  -0.382  -6.031  -2.552
   60    HG3  PRO  68           HG2      PRO  68   0.102  -6.372  -4.799
   61    HD3  PRO  68           2HD      PRO  68  -0.258  -4.116  -4.907
   62    H    GLU  69           H        GLU  69   3.415  -3.483  -3.090
   63    HA   GLU  69           HA       GLU  69   5.046  -5.343  -1.489
   64    HB3  GLU  69           HB2      GLU  69   6.906  -4.380  -3.054
   65    HG3  GLU  69           HG2      GLU  69   4.799  -6.195  -4.203
   66    H    THR  70           H        THR  70   5.316  -1.829  -2.498
   67    HA   THR  70           HA       THR  70   5.913  -1.293   0.229
   68    HB   THR  70           HB       THR  70   8.101  -2.087  -0.704
   69    HG1  THR  70           1HG      THR  70   8.482  -0.937   1.037
   70   HG21  THR  70          3HG2      THR  70   7.618  -0.528  -2.842
   71   HG22  THR  70          1HG2      THR  70   9.225  -1.050  -2.340
   72   HG23  THR  70          2HG2      THR  70   8.634   0.547  -1.882
   73    H    ASN  71           H        ASN  71   5.412  -0.033  -2.902
   74    HA   ASN  71           HA       ASN  71   5.757   2.594  -2.507
   75    HB3  ASN  71           HB2      ASN  71   4.244   3.052  -4.232
   76   HD21  ASN  71          1HD2      ASN  71   3.851  -0.432  -4.193
   77   HD22  ASN  71          2HD2      ASN  71   4.892  -0.753  -5.535
   78    H    GLU  72           H        GLU  72   2.961   0.761  -1.583
   79    HA   GLU  72           HA       GLU  72   2.169   2.978   0.189
   80    HB3  GLU  72           HB2      GLU  72  -0.071   2.176   0.107
   81    HG3  GLU  72           HG2      GLU  72  -0.622   2.232  -2.259
   82    H    CYS  73           H        CYS  73   3.384  -0.115  -0.197
   83    HA   CYS  73           HA       CYS  73   2.633  -0.903   2.407
   84    HB3  CYS  73           HB2      CYS  73   4.084  -2.858   1.013
   85    H    ARG  74           H        ARG  74   4.768   1.106   1.891
   86    HA   ARG  74           HA       ARG  74   7.302  -0.046   2.380
   87    HB3  ARG  74           HB2      ARG  74   6.342   2.754   3.002
   88    HG3  ARG  74           HG2      ARG  74   9.131   1.714   2.544
   89    HD3  ARG  74           2HD      ARG  74   8.067   4.501   2.976
   90    HE   ARG  74           HE       ARG  74  10.901   4.184   2.618
   91   HH11  ARG  74          1HH1      ARG  74   8.320   4.383   4.960
   92   HH12  ARG  74          2HH1      ARG  74   9.356   4.915   6.240
   93   HH21  ARG  74          1HH2      ARG  74  12.263   4.884   4.301
   94   HH22  ARG  74          2HH2      ARG  74  11.594   5.200   5.868
   95    H    THR  75           H        THR  75   4.716   1.041   4.477
   96    HA   THR  75           HA       THR  75   6.349   0.532   6.852
   97    HB   THR  75           HB       THR  75   3.521   1.585   6.745
   98    HG1  THR  75           1HG      THR  75   4.397   3.619   6.756
   99   HG21  THR  75          3HG2      THR  75   3.675   2.095   8.931
  100   HG22  THR  75          1HG2      THR  75   5.412   2.385   8.858
  101   HG23  THR  75          2HG2      THR  75   4.796   0.733   8.925
  102    H    TYR  76           H        TYR  76   3.599  -0.701   5.084
  103    HA   TYR  76           HA       TYR  76   2.764  -2.533   7.121
  104    HB3  TYR  76           HB2      TYR  76   1.937  -3.318   4.464
  105    HD1  TYR  76           1HD      TYR  76   0.512  -0.887   6.914
  106    HD2  TYR  76           2HD      TYR  76   0.280  -4.768   5.187
  107    HE1  TYR  76           1HE      TYR  76  -1.566  -1.310   8.159
  108    HE2  TYR  76           2HE      TYR  76  -1.799  -5.203   6.426
  109    HH   TYR  76           HH       TYR  76  -2.774  -4.026   8.855
  110    H    ASP  77           H        ASP  77   2.401  -4.922   5.856
  111    HA   ASP  77           HA       ASP  77   5.164  -5.880   5.607
  112    HB3  ASP  77           HB2      ASP  77   3.492  -8.106   5.798
  113    H    ASN  78           H        ASN  78   5.392  -7.872   4.167
  114    HA   ASN  78           HA       ASN  78   4.007  -7.331   1.625
  115    HB3  ASN  78           HB2      ASN  78   6.064  -8.679   0.721
  116   HD21  ASN  78          1HD2      ASN  78   6.401  -5.842   2.830
  117   HD22  ASN  78          2HD2      ASN  78   6.788  -4.735   1.562
  Start of MODEL    8
    1    H    SER  57           1H       SER  57 -11.280  -2.241   5.439
    2    HA   SER  57           HA       SER  57 -11.905   0.121   5.923
    3    HB3  SER  57           HB2      SER  57  -9.769   0.203   6.624
    4    HG   SER  57           HG       SER  57  -9.517  -1.939   6.550
    5    H    ASP  58           H        ASP  58 -10.548   2.205   5.074
    6    HA   ASP  58           HA       ASP  58 -11.942   3.087   2.782
    7    HB3  ASP  58           HB2      ASP  58  -9.575   4.666   3.331
    8    HA   PRO  59           HA       PRO  59  -9.603   1.977  -0.761
    9    HB3  PRO  59           HB2      PRO  59  -9.664   3.669  -2.322
   10    HG3  PRO  59           HG2      PRO  59 -11.822   3.713  -1.453
   11    HD3  PRO  59           2HD      PRO  59 -12.208   3.853   0.813
   12    H    LEU  60           H        LEU  60  -8.198   3.776   1.710
   13    HA   LEU  60           HA       LEU  60  -5.552   3.993   0.678
   14    HB3  LEU  60           HB2      LEU  60  -6.279   5.492   2.417
   15    HG   LEU  60           HG       LEU  60  -7.659   3.550   3.619
   16   HD11  LEU  60          1HD1      LEU  60  -5.181   2.715   4.267
   17   HD12  LEU  60          2HD1      LEU  60  -6.612   2.414   5.254
   18   HD13  LEU  60          3HD1      LEU  60  -5.537   3.756   5.646
   19   HD21  LEU  60          3HD2      LEU  60  -7.742   5.017   5.616
   20   HD22  LEU  60          1HD2      LEU  60  -7.933   5.892   4.096
   21   HD23  LEU  60          2HD2      LEU  60  -6.392   5.938   4.953
   22    H    GLU  61           H        GLU  61  -7.128   1.757   2.945
   23    HA   GLU  61           HA       GLU  61  -4.868   0.195   3.501
   24    HB3  GLU  61           HB2      GLU  61  -7.635  -0.963   3.432
   25    HG3  GLU  61           HG2      GLU  61  -6.425  -1.387   5.903
   26    H    GLU  62           H        GLU  62  -7.408  -0.194   1.072
   27    HA   GLU  62           HA       GLU  62  -6.557  -2.627   0.001
   28    HB3  GLU  62           HB2      GLU  62  -7.652  -1.762  -2.140
   29    HG3  GLU  62           HG2      GLU  62  -9.277  -1.667   0.395
   30    H    TYR  63           H        TYR  63  -5.358   0.624  -0.459
   31    HA   TYR  63           HA       TYR  63  -3.918   0.182  -2.832
   32    HB3  TYR  63           HB2      TYR  63  -2.362   1.958  -1.417
   33    HD1  TYR  63           1HD      TYR  63  -5.816   2.119  -2.854
   34    HD2  TYR  63           2HD      TYR  63  -1.785   3.457  -3.036
   35    HE1  TYR  63           1HE      TYR  63  -6.363   3.476  -4.827
   36    HE2  TYR  63           2HE      TYR  63  -2.315   4.817  -5.004
   37    HH   TYR  63           HH       TYR  63  -3.954   4.942  -6.777
   38    H    CYS  64           H        CYS  64  -2.649   0.314   0.516
   39    HA   CYS  64           HA       CYS  64  -0.173  -0.659  -0.191
   40    HB3  CYS  64           HB2      CYS  64  -1.158  -1.488   2.495
   41    H    LYS  65           H        LYS  65  -3.126  -2.295  -0.188
   42    HA   LYS  65           HA       LYS  65  -1.946  -4.924   0.086
   43    HB3  LYS  65           HB2      LYS  65  -4.727  -3.974  -0.617
   44    HG3  LYS  65           HG2      LYS  65  -5.140  -6.533   0.029
   45    HD3  LYS  65           2HD      LYS  65  -5.413  -6.997  -2.357
   46    HE3  LYS  65           2HE      LYS  65  -6.221  -4.206  -2.458
   47    HZ1  LYS  65           3HZ      LYS  65  -7.495  -5.681  -3.685
   48    HZ2  LYS  65           1HZ      LYS  65  -8.459  -5.413  -2.320
   49    HZ3  LYS  65           2HZ      LYS  65  -7.557  -6.837  -2.450
   50    H    ASP  66           H        ASP  66  -3.187  -2.782  -2.464
   51    HA   ASP  66           HA       ASP  66  -2.411  -4.705  -4.526
   52    HB3  ASP  66           HB2      ASP  66  -3.609  -3.001  -6.008
   53    H    ASN  67           H        ASN  67  -0.814  -2.118  -3.065
   54    HA   ASN  67           HA       ASN  67   0.348  -1.119  -5.513
   55    HB3  ASN  67           HB2      ASN  67   1.469   0.480  -3.906
   56   HD21  ASN  67          1HD2      ASN  67  -1.885  -0.251  -3.369
   57   HD22  ASN  67          2HD2      ASN  67  -2.515   1.112  -4.207
   58    HA   PRO  68           HA       PRO  68   3.576  -4.356  -4.974
   59    HB3  PRO  68           HB2      PRO  68   4.109  -4.728  -7.148
   60    HG3  PRO  68           HG2      PRO  68   2.110  -4.431  -8.134
   61    HD3  PRO  68           2HD      PRO  68   0.746  -3.847  -6.421
   62    H    GLU  69           H        GLU  69   3.646  -0.918  -5.646
   63    HA   GLU  69           HA       GLU  69   6.363  -0.683  -4.545
   64    HB3  GLU  69           HB2      GLU  69   5.538   1.855  -5.343
   65    HG3  GLU  69           HG2      GLU  69   7.709   0.496  -5.797
   66    H    THR  70           H        THR  70   3.040   0.129  -3.974
   67    HA   THR  70           HA       THR  70   3.765   1.424  -1.424
   68    HB   THR  70           HB       THR  70   1.013   1.892  -2.252
   69    HG1  THR  70           1HG      THR  70   1.481   3.206  -4.014
   70   HG21  THR  70          3HG2      THR  70   3.264   3.410  -1.159
   71   HG22  THR  70          1HG2      THR  70   1.539   3.503  -0.799
   72   HG23  THR  70          2HG2      THR  70   2.189   4.325  -2.217
   73    H    ASN  71           H        ASN  71   2.866  -1.411  -2.595
   74    HA   ASN  71           HA       ASN  71   0.943  -2.060  -0.519
   75    HB3  ASN  71           HB2      ASN  71   0.977  -3.155  -2.934
   76   HD21  ASN  71          1HD2      ASN  71   3.750  -2.990  -2.656
   77   HD22  ASN  71          2HD2      ASN  71   4.424  -4.561  -2.886
   78    H    GLU  72           H        GLU  72   4.084  -1.662  -1.219
   79    HA   GLU  72           HA       GLU  72   5.102  -3.417   0.913
   80    HB3  GLU  72           HB2      GLU  72   6.350  -3.431  -1.230
   81    HG3  GLU  72           HG2      GLU  72   6.198  -0.531  -0.915
   82    H    CYS  73           H        CYS  73   3.683  -0.562   0.401
   83    HA   CYS  73           HA       CYS  73   5.163   1.356   1.501
   84    HB3  CYS  73           HB2      CYS  73   2.755   1.450   0.526
   85    H    ARG  74           H        ARG  74   3.544  -1.225   3.033
   86    HA   ARG  74           HA       ARG  74   4.173  -0.202   5.716
   87    HB3  ARG  74           HB2      ARG  74   2.425  -2.540   4.928
   88    HG3  ARG  74           HG2      ARG  74   3.149  -2.884   7.166
   89    HD3  ARG  74           2HD      ARG  74   2.829   0.052   7.362
   90    HE   ARG  74           HE       ARG  74   2.686  -1.257   9.928
   91   HH11  ARG  74          1HH1      ARG  74   0.874   0.272   7.366
   92   HH12  ARG  74          2HH1      ARG  74  -0.468   0.669   8.384
   93   HH21  ARG  74          1HH2      ARG  74   0.922  -0.735  11.266
   94   HH22  ARG  74          2HH2      ARG  74  -0.442   0.098  10.598
   95    H    THR  75           H        THR  75   5.017  -2.641   3.411
   96    HA   THR  75           HA       THR  75   6.278  -4.437   5.228
   97    HB   THR  75           HB       THR  75   6.704  -4.088   2.254
   98    HG1  THR  75           1HG      THR  75   5.122  -5.579   2.011
   99   HG21  THR  75          3HG2      THR  75   8.038  -5.857   2.222
  100   HG22  THR  75          1HG2      THR  75   7.005  -6.759   3.333
  101   HG23  THR  75          2HG2      THR  75   8.205  -5.630   3.964
  102    H    TYR  76           H        TYR  76   7.727  -2.316   2.744
  103    HA   TYR  76           HA       TYR  76  10.350  -2.522   3.686
  104    HB3  TYR  76           HB2      TYR  76   9.536   0.038   2.418
  105    HD1  TYR  76           1HD      TYR  76  11.402  -3.120   1.657
  106    HD2  TYR  76           2HD      TYR  76  11.498   1.126   1.917
  107    HE1  TYR  76           1HE      TYR  76  13.753  -3.136   0.939
  108    HE2  TYR  76           2HE      TYR  76  13.850   1.122   1.198
  109    HH   TYR  76           HH       TYR  76  15.807  -0.616   1.305
  110    H    ASP  77           H        ASP  77  11.471  -0.171   4.170
  111    HA   ASP  77           HA       ASP  77  10.378   0.547   6.783
  112    HB3  ASP  77           HB2      ASP  77  12.952   1.714   5.909
  113    H    ASN  78           H        ASN  78  10.850   2.936   7.401
  114    HA   ASN  78           HA       ASN  78   9.675   4.602   5.284
  115    HB3  ASN  78           HB2      ASN  78   8.924   6.080   7.095
  116   HD21  ASN  78          1HD2      ASN  78   6.937   5.766   8.102
  117   HD22  ASN  78          2HD2      ASN  78   6.065   4.281   7.962
  Start of MODEL    9
    1    H    SER  57           1H       SER  57 -12.490  -1.269   6.189
    2    HA   SER  57           HA       SER  57 -10.927  -0.431   7.617
    3    HB3  SER  57           HB2      SER  57  -8.446  -0.760   6.302
    4    HG   SER  57           HG       SER  57  -8.261  -0.930   8.407
    5    H    ASP  58           H        ASP  58  -8.878   1.147   6.951
    6    HA   ASP  58           HA       ASP  58 -10.090   3.187   5.401
    7    HB3  ASP  58           HB2      ASP  58  -7.232   3.548   5.717
    8    HA   PRO  59           HA       PRO  59  -8.894   2.568   1.221
    9    HB3  PRO  59           HB2      PRO  59  -8.507   4.594   0.212
   10    HG3  PRO  59           HG2      PRO  59 -10.316   5.070   1.599
   11    HD3  PRO  59           2HD      PRO  59 -10.265   4.604   3.857
   12    H    LEU  60           H        LEU  60  -6.594   2.788   3.636
   13    HA   LEU  60           HA       LEU  60  -4.201   2.587   2.154
   14    HB3  LEU  60           HB2      LEU  60  -4.871   1.759   4.974
   15    HG   LEU  60           HG       LEU  60  -2.707   0.728   3.880
   16   HD11  LEU  60          1HD1      LEU  60  -0.933   2.067   3.539
   17   HD12  LEU  60          2HD1      LEU  60  -1.351   3.142   4.874
   18   HD13  LEU  60          3HD1      LEU  60  -2.166   3.310   3.320
   19   HD21  LEU  60          3HD2      LEU  60  -3.399   0.594   6.251
   20   HD22  LEU  60          1HD2      LEU  60  -2.610   2.145   6.538
   21   HD23  LEU  60          2HD2      LEU  60  -1.654   0.747   6.048
   22    H    GLU  61           H        GLU  61  -6.610   0.256   3.080
   23    HA   GLU  61           HA       GLU  61  -5.011  -2.061   2.810
   24    HB3  GLU  61           HB2      GLU  61  -7.353  -3.143   2.424
   25    HG3  GLU  61           HG2      GLU  61  -7.979  -2.850   4.816
   26    H    GLU  62           H        GLU  62  -7.393  -0.631   0.598
   27    HA   GLU  62           HA       GLU  62  -6.883  -2.393  -1.529
   28    HB3  GLU  62           HB2      GLU  62  -8.840  -1.266  -1.909
   29    HG3  GLU  62           HG2      GLU  62  -7.536   0.958  -0.554
   30    H    TYR  63           H        TYR  63  -5.214   0.403  -0.403
   31    HA   TYR  63           HA       TYR  63  -3.879   0.978  -2.806
   32    HB3  TYR  63           HB2      TYR  63  -2.147   1.799  -0.850
   33    HD1  TYR  63           1HD      TYR  63  -2.196   2.677  -3.343
   34    HD2  TYR  63           2HD      TYR  63  -4.903   3.854  -0.293
   35    HE1  TYR  63           1HE      TYR  63  -2.699   4.698  -4.601
   36    HE2  TYR  63           2HE      TYR  63  -5.427   5.898  -1.540
   37    HH   TYR  63           HH       TYR  63  -4.489   6.368  -4.786
   38    H    CYS  64           H        CYS  64  -2.613  -0.786   0.083
   39    HA   CYS  64           HA       CYS  64  -0.263  -1.533  -1.255
   40    HB3  CYS  64           HB2      CYS  64  -1.656  -3.080   0.959
   41    H    LYS  65           H        LYS  65  -3.513  -2.561  -1.643
   42    HA   LYS  65           HA       LYS  65  -2.934  -5.112  -2.817
   43    HB3  LYS  65           HB2      LYS  65  -5.371  -3.323  -2.990
   44    HG3  LYS  65           HG2      LYS  65  -5.340  -6.227  -3.718
   45    HD3  LYS  65           2HD      LYS  65  -7.491  -5.222  -3.121
   46    HE3  LYS  65           2HE      LYS  65  -6.721  -3.235  -5.239
   47    HZ1  LYS  65           3HZ      LYS  65  -9.445  -3.640  -4.130
   48    HZ2  LYS  65           1HZ      LYS  65  -8.973  -4.083  -5.694
   49    HZ3  LYS  65           2HZ      LYS  65  -8.971  -2.453  -5.238
   50    H    ASP  66           H        ASP  66  -3.456  -1.797  -3.923
   51    HA   ASP  66           HA       ASP  66  -3.070  -2.412  -6.714
   52    HB3  ASP  66           HB2      ASP  66  -2.491   0.347  -5.902
   53    H    ASN  67           H        ASN  67  -1.157  -1.442  -3.983
   54    HA   ASN  67           HA       ASN  67   1.345  -1.660  -5.504
   55    HB3  ASN  67           HB2      ASN  67   2.247  -0.062  -3.949
   56   HD21  ASN  67          1HD2      ASN  67  -1.181   0.545  -3.999
   57   HD22  ASN  67          2HD2      ASN  67  -1.113   1.872  -5.097
   58    HA   PRO  68           HA       PRO  68   0.494  -5.357  -2.759
   59    HB3  PRO  68           HB2      PRO  68   0.935  -7.135  -4.123
   60    HG3  PRO  68           HG2      PRO  68  -0.465  -5.896  -5.477
   61    HD3  PRO  68           2HD      PRO  68  -0.114  -3.666  -5.814
   62    H    GLU  69           H        GLU  69   3.542  -3.770  -3.592
   63    HA   GLU  69           HA       GLU  69   4.757  -5.550  -1.573
   64    HB3  GLU  69           HB2      GLU  69   6.874  -4.214  -2.644
   65    HG3  GLU  69           HG2      GLU  69   6.488  -6.703  -2.404
   66    H    THR  70           H        THR  70   5.156  -1.973  -2.329
   67    HA   THR  70           HA       THR  70   5.139  -1.597   0.516
   68    HB   THR  70           HB       THR  70   7.478  -2.282  -0.015
   69    HG1  THR  70           1HG      THR  70   8.024   0.181   0.872
   70   HG21  THR  70          3HG2      THR  70   7.576   0.369  -1.434
   71   HG22  THR  70          1HG2      THR  70   7.792  -1.224  -2.160
   72   HG23  THR  70          2HG2      THR  70   8.975  -0.613  -1.003
   73    H    ASN  71           H        ASN  71   5.245  -0.191  -2.602
   74    HA   ASN  71           HA       ASN  71   5.453   2.406  -2.174
   75    HB3  ASN  71           HB2      ASN  71   4.196   2.861  -4.075
   76   HD21  ASN  71          1HD2      ASN  71   3.872  -0.660  -3.815
   77   HD22  ASN  71          2HD2      ASN  71   4.946  -1.025  -5.120
   78    H    GLU  72           H        GLU  72   2.605   0.540  -1.427
   79    HA   GLU  72           HA       GLU  72   1.606   2.861   0.102
   80    HB3  GLU  72           HB2      GLU  72  -0.572   1.897   0.011
   81    HG3  GLU  72           HG2      GLU  72  -0.915   1.625  -2.451
   82    H    CYS  73           H        CYS  73   2.945  -0.206   0.099
   83    HA   CYS  73           HA       CYS  73   1.939  -0.861   2.618
   84    HB3  CYS  73           HB2      CYS  73   3.958  -2.612   1.655
   85    H    ARG  74           H        ARG  74   4.002   1.366   2.114
   86    HA   ARG  74           HA       ARG  74   5.950   0.524   4.157
   87    HB3  ARG  74           HB2      ARG  74   6.375   2.927   2.423
   88    HG3  ARG  74           HG2      ARG  74   8.476   0.939   3.093
   89    HD3  ARG  74           2HD      ARG  74   8.265   3.868   2.557
   90    HE   ARG  74           HE       ARG  74   9.857   4.261   4.135
   91   HH11  ARG  74          1HH1      ARG  74  10.425   1.092   2.790
   92   HH12  ARG  74          2HH1      ARG  74  11.888   0.838   3.681
   93   HH21  ARG  74          1HH2      ARG  74  11.783   3.931   5.305
   94   HH22  ARG  74          2HH2      ARG  74  12.659   2.450   5.108
   95    H    THR  75           H        THR  75   3.891   3.123   3.002
   96    HA   THR  75           HA       THR  75   3.204   3.961   5.643
   97    HB   THR  75           HB       THR  75   4.541   6.104   4.028
   98    HG1  THR  75           1HG      THR  75   6.170   4.620   4.234
   99   HG21  THR  75          3HG2      THR  75   5.142   6.579   6.617
  100   HG22  THR  75          1HG2      THR  75   3.570   5.796   6.773
  101   HG23  THR  75          2HG2      THR  75   3.741   7.241   5.778
  102    H    TYR  76           H        TYR  76   1.856   6.126   5.420
  103    HA   TYR  76           HA       TYR  76  -0.334   5.609   3.806
  104    HB3  TYR  76           HB2      TYR  76   0.393   8.426   4.558
  105    HD1  TYR  76           1HD      TYR  76  -1.305   8.457   2.475
  106    HD2  TYR  76           2HD      TYR  76  -2.279   7.219   6.427
  107    HE1  TYR  76           1HE      TYR  76  -3.679   8.921   2.030
  108    HE2  TYR  76           2HE      TYR  76  -4.654   7.679   5.993
  109    HH   TYR  76           HH       TYR  76  -5.973   7.964   3.089
  110    H    ASP  77           H        ASP  77   2.503   7.591   3.145
  111    HA   ASP  77           HA       ASP  77   3.317   8.534   1.246
  112    HB3  ASP  77           HB2      ASP  77   1.654   6.308   0.070
  113    H    ASN  78           H        ASN  78   2.766   9.813  -0.688
  114    HA   ASN  78           HA       ASN  78  -0.013  10.787  -0.633
  115    HB3  ASN  78           HB2      ASN  78   2.392  12.555  -1.087
  116   HD21  ASN  78          1HD2      ASN  78   0.922  14.351   0.816
  117   HD22  ASN  78          2HD2      ASN  78  -0.299  15.098  -0.153
  Start of MODEL   10
    1    H    SER  57           1H       SER  57 -10.789  -1.358   7.007
    2    HA   SER  57           HA       SER  57 -11.340   1.063   7.084
    3    HB3  SER  57           HB2      SER  57  -8.916   1.277   5.710
    4    HG   SER  57           HG       SER  57  -9.388   1.926   7.888
    5    H    ASP  58           H        ASP  58 -10.317   2.920   5.578
    6    HA   ASP  58           HA       ASP  58 -12.157   3.284   3.474
    7    HB3  ASP  58           HB2      ASP  58  -9.821   4.954   3.161
    8    HA   PRO  59           HA       PRO  59 -10.521   1.437  -0.160
    9    HB3  PRO  59           HB2      PRO  59 -10.959   2.760  -1.992
   10    HG3  PRO  59           HG2      PRO  59 -12.905   2.986  -0.738
   11    HD3  PRO  59           2HD      PRO  59 -12.846   3.594   1.481
   12    H    LEU  60           H        LEU  60  -8.737   3.715   1.552
   13    HA   LEU  60           HA       LEU  60  -6.359   3.696  -0.024
   14    HB3  LEU  60           HB2      LEU  60  -6.815   5.565   1.425
   15    HG   LEU  60           HG       LEU  60  -7.820   3.952   3.304
   16   HD11  LEU  60          1HD1      LEU  60  -6.410   3.334   4.970
   17   HD12  LEU  60          2HD1      LEU  60  -5.300   4.674   4.682
   18   HD13  LEU  60          3HD1      LEU  60  -5.271   3.263   3.625
   19   HD21  LEU  60          3HD2      LEU  60  -6.503   6.337   4.431
   20   HD22  LEU  60          1HD2      LEU  60  -8.200   5.860   4.448
   21   HD23  LEU  60          2HD2      LEU  60  -7.510   6.607   3.008
   22    H    GLU  61           H        GLU  61  -7.619   1.749   2.585
   23    HA   GLU  61           HA       GLU  61  -5.236   0.525   3.415
   24    HB3  GLU  61           HB2      GLU  61  -7.934  -0.813   3.388
   25    HG3  GLU  61           HG2      GLU  61  -6.223  -0.925   5.765
   26    H    GLU  62           H        GLU  62  -7.625  -0.493   1.013
   27    HA   GLU  62           HA       GLU  62  -6.385  -2.892   0.271
   28    HB3  GLU  62           HB2      GLU  62  -7.584  -2.470  -1.964
   29    HG3  GLU  62           HG2      GLU  62  -9.296  -2.365   0.510
   30    H    TYR  63           H        TYR  63  -5.719   0.415  -0.574
   31    HA   TYR  63           HA       TYR  63  -4.251  -0.012  -2.917
   32    HB3  TYR  63           HB2      TYR  63  -2.971   2.099  -1.657
   33    HD1  TYR  63           1HD      TYR  63  -6.347   1.531  -3.151
   34    HD2  TYR  63           2HD      TYR  63  -2.611   3.545  -3.392
   35    HE1  TYR  63           1HE      TYR  63  -7.057   2.579  -5.252
   36    HE2  TYR  63           2HE      TYR  63  -3.307   4.602  -5.492
   37    HH   TYR  63           HH       TYR  63  -4.882   4.272  -7.292
   38    H    CYS  64           H        CYS  64  -2.959   0.536   0.382
   39    HA   CYS  64           HA       CYS  64  -0.361  -0.066  -0.262
   40    HB3  CYS  64           HB2      CYS  64  -0.483  -1.009   2.320
   41    H    LYS  65           H        LYS  65  -3.047  -2.160   0.094
   42    HA   LYS  65           HA       LYS  65  -1.439  -4.562   0.256
   43    HB3  LYS  65           HB2      LYS  65  -4.410  -4.106  -0.050
   44    HG3  LYS  65           HG2      LYS  65  -3.897  -6.690   0.947
   45    HD3  LYS  65           2HD      LYS  65  -5.904  -5.926  -0.271
   46    HE3  LYS  65           2HE      LYS  65  -3.988  -5.891  -2.587
   47    HZ1  LYS  65           3HZ      LYS  65  -5.678  -6.969  -3.633
   48    HZ2  LYS  65           1HZ      LYS  65  -6.251  -5.384  -3.779
   49    HZ3  LYS  65           2HZ      LYS  65  -6.871  -6.399  -2.577
   50    H    ASP  66           H        ASP  66  -3.003  -2.618  -2.193
   51    HA   ASP  66           HA       ASP  66  -2.792  -4.704  -4.195
   52    HB3  ASP  66           HB2      ASP  66  -3.509  -2.058  -5.182
   53    H    ASN  67           H        ASN  67  -1.036  -1.654  -3.501
   54    HA   ASN  67           HA       ASN  67   0.503  -2.130  -5.907
   55    HB3  ASN  67           HB2      ASN  67   1.006   0.108  -6.014
   56   HD21  ASN  67          1HD2      ASN  67  -1.550   0.061  -3.619
   57   HD22  ASN  67          2HD2      ASN  67  -2.789   0.589  -4.691
   58    HA   PRO  68           HA       PRO  68   3.438  -4.004  -3.037
   59    HB3  PRO  68           HB2      PRO  68   3.352  -5.932  -4.240
   60    HG3  PRO  68           HG2      PRO  68   2.565  -5.915  -6.425
   61    HD3  PRO  68           2HD      PRO  68   0.955  -4.674  -5.304
   62    H    GLU  69           H        GLU  69   3.787  -1.600  -5.408
   63    HA   GLU  69           HA       GLU  69   6.659  -1.545  -5.482
   64    HB3  GLU  69           HB2      GLU  69   5.550   1.028  -6.075
   65    HG3  GLU  69           HG2      GLU  69   6.751  -1.184  -7.689
   66    H    THR  70           H        THR  70   4.205   0.439  -3.878
   67    HA   THR  70           HA       THR  70   6.033   0.924  -1.644
   68    HB   THR  70           HB       THR  70   4.612   3.143  -3.162
   69    HG1  THR  70           1HG      THR  70   6.512   2.730  -4.162
   70   HG21  THR  70          3HG2      THR  70   6.069   3.189  -0.548
   71   HG22  THR  70          1HG2      THR  70   4.467   3.815  -0.931
   72   HG23  THR  70          2HG2      THR  70   5.901   4.624  -1.560
   73    H    ASN  71           H        ASN  71   2.790   0.760  -2.952
   74    HA   ASN  71           HA       ASN  71   1.456   1.370  -0.532
   75    HB3  ASN  71           HB2      ASN  71  -0.146  -0.475  -1.828
   76   HD21  ASN  71          1HD2      ASN  71  -0.197   1.826  -0.187
   77   HD22  ASN  71          2HD2      ASN  71  -1.213   3.000  -0.938
   78    H    GLU  72           H        GLU  72   3.427  -0.999  -1.668
   79    HA   GLU  72           HA       GLU  72   2.906  -3.256  -0.037
   80    HB3  GLU  72           HB2      GLU  72   4.472  -2.901  -2.167
   81    HG3  GLU  72           HG2      GLU  72   6.018  -1.492  -0.460
   82    H    CYS  73           H        CYS  73   3.221  -0.289   0.660
   83    HA   CYS  73           HA       CYS  73   5.212   0.595   1.964
   84    HB3  CYS  73           HB2      CYS  73   3.046   1.750   1.660
   85    H    ARG  74           H        ARG  74   4.965  -2.124   2.616
   86    HA   ARG  74           HA       ARG  74   4.422  -2.419   5.444
   87    HB3  ARG  74           HB2      ARG  74   5.756  -4.383   3.575
   88    HG3  ARG  74           HG2      ARG  74   5.415  -4.540   6.317
   89    HD3  ARG  74           2HD      ARG  74   2.927  -4.999   5.457
   90    HE   ARG  74           HE       ARG  74   4.235  -7.319   4.576
   91   HH11  ARG  74          1HH1      ARG  74   1.421  -6.363   6.402
   92   HH12  ARG  74          2HH1      ARG  74   0.514  -7.779   5.984
   93   HH21  ARG  74          1HH2      ARG  74   3.042  -9.177   4.018
   94   HH22  ARG  74          2HH2      ARG  74   1.435  -9.376   4.629
   95    H    THR  75           H        THR  75   7.091  -1.567   3.483
   96    HA   THR  75           HA       THR  75   9.235  -1.008   3.915
   97    HB   THR  75           HB       THR  75   7.916  -0.793   6.569
   98    HG1  THR  75           1HG      THR  75   7.939   0.844   4.858
   99   HG21  THR  75          3HG2      THR  75   9.856  -1.348   7.607
  100   HG22  THR  75          1HG2      THR  75  10.220   0.338   7.234
  101   HG23  THR  75          2HG2      THR  75  10.850  -0.948   6.206
  102    H    TYR  76           H        TYR  76   8.710  -2.925   6.862
  103    HA   TYR  76           HA       TYR  76  11.085  -4.261   6.883
  104    HB3  TYR  76           HB2      TYR  76   8.870  -5.997   7.699
  105    HD1  TYR  76           1HD      TYR  76  11.188  -7.188   7.915
  106    HD2  TYR  76           2HD      TYR  76   9.964  -3.895  10.313
  107    HE1  TYR  76           1HE      TYR  76  12.851  -7.817   9.615
  108    HE2  TYR  76           2HE      TYR  76  11.624  -4.511  12.019
  109    HH   TYR  76           HH       TYR  76  12.894  -6.426  12.747
  110    H    ASP  77           H        ASP  77   8.155  -6.047   5.908
  111    HA   ASP  77           HA       ASP  77   9.576  -8.058   4.569
  112    HB3  ASP  77           HB2      ASP  77   6.980  -7.843   3.413
  113    H    ASN  78           H        ASN  78  10.071  -8.414   2.431
  114    HA   ASN  78           HA       ASN  78   9.853  -6.061   0.673
  115    HB3  ASN  78           HB2      ASN  78  11.838  -8.189   0.075
  116   HD21  ASN  78          1HD2      ASN  78  12.008  -4.814   1.110
  117   HD22  ASN  78          2HD2      ASN  78  12.633  -4.205  -0.381
  Start of MODEL   11
    1    H    SER  57           1H       SER  57 -12.235  -1.259   4.000
    2    HA   SER  57           HA       SER  57 -12.455   0.392   6.413
    3    HB3  SER  57           HB2      SER  57  -9.739  -0.015   5.810
    4    HG   SER  57           HG       SER  57 -10.436   0.222   7.901
    5    H    ASP  58           H        ASP  58 -10.433   2.005   6.027
    6    HA   ASP  58           HA       ASP  58 -11.211   3.700   3.928
    7    HB3  ASP  58           HB2      ASP  58  -8.470   4.159   4.754
    8    HA   PRO  59           HA       PRO  59  -9.203   2.451   0.226
    9    HB3  PRO  59           HB2      PRO  59  -8.523   4.292  -0.976
   10    HG3  PRO  59           HG2      PRO  59 -10.573   4.982  -0.120
   11    HD3  PRO  59           2HD      PRO  59 -11.050   4.843   2.129
   12    H    LEU  60           H        LEU  60  -7.413   3.136   2.996
   13    HA   LEU  60           HA       LEU  60  -4.779   2.737   2.215
   14    HB3  LEU  60           HB2      LEU  60  -6.010   1.800   4.805
   15    HG   LEU  60           HG       LEU  60  -3.660   1.128   4.578
   16   HD11  LEU  60          1HD1      LEU  60  -1.913   2.837   4.424
   17   HD12  LEU  60          2HD1      LEU  60  -3.149   4.075   4.195
   18   HD13  LEU  60          3HD1      LEU  60  -2.931   2.811   2.985
   19   HD21  LEU  60          3HD2      LEU  60  -4.428   3.257   6.535
   20   HD22  LEU  60          1HD2      LEU  60  -2.805   2.567   6.557
   21   HD23  LEU  60          2HD2      LEU  60  -4.210   1.525   6.792
   22    H    GLU  61           H        GLU  61  -7.258   0.365   3.094
   23    HA   GLU  61           HA       GLU  61  -5.608  -1.907   2.993
   24    HB3  GLU  61           HB2      GLU  61  -8.518  -1.955   2.248
   25    HG3  GLU  61           HG2      GLU  61  -8.045  -3.868   4.159
   26    H    GLU  62           H        GLU  62  -7.686  -0.441   0.540
   27    HA   GLU  62           HA       GLU  62  -7.078  -2.289  -1.506
   28    HB3  GLU  62           HB2      GLU  62  -7.843  -0.420  -3.042
   29    HG3  GLU  62           HG2      GLU  62  -9.779  -0.966  -0.807
   30    H    TYR  63           H        TYR  63  -5.444   0.498  -0.254
   31    HA   TYR  63           HA       TYR  63  -3.865   1.155  -2.445
   32    HB3  TYR  63           HB2      TYR  63  -2.201   1.474  -0.237
   33    HD1  TYR  63           1HD      TYR  63  -5.162   2.923  -1.943
   34    HD2  TYR  63           2HD      TYR  63  -1.285   3.604  -0.356
   35    HE1  TYR  63           1HE      TYR  63  -5.161   5.161  -2.939
   36    HE2  TYR  63           2HE      TYR  63  -1.256   5.841  -1.353
   37    HH   TYR  63           HH       TYR  63  -3.618   6.876  -3.628
   38    H    CYS  64           H        CYS  64  -2.887  -0.919   0.317
   39    HA   CYS  64           HA       CYS  64  -0.577  -1.798  -1.019
   40    HB3  CYS  64           HB2      CYS  64  -0.926  -3.850   0.670
   41    H    LYS  65           H        LYS  65  -3.887  -2.606  -1.390
   42    HA   LYS  65           HA       LYS  65  -3.562  -5.219  -2.466
   43    HB3  LYS  65           HB2      LYS  65  -5.744  -3.176  -2.959
   44    HG3  LYS  65           HG2      LYS  65  -6.371  -6.034  -3.153
   45    HD3  LYS  65           2HD      LYS  65  -7.970  -4.151  -3.540
   46    HE3  LYS  65           2HE      LYS  65  -6.531  -2.582  -4.677
   47    HZ1  LYS  65           3HZ      LYS  65  -6.185  -3.304  -7.193
   48    HZ2  LYS  65           1HZ      LYS  65  -6.067  -4.830  -6.468
   49    HZ3  LYS  65           2HZ      LYS  65  -5.022  -3.586  -5.998
   50    H    ASP  66           H        ASP  66  -3.573  -1.942  -3.798
   51    HA   ASP  66           HA       ASP  66  -3.028  -2.929  -6.486
   52    HB3  ASP  66           HB2      ASP  66  -2.659  -0.257  -6.691
   53    H    ASN  67           H        ASN  67  -1.396  -1.405  -3.779
   54    HA   ASN  67           HA       ASN  67   1.208  -1.772  -5.102
   55    HB3  ASN  67           HB2      ASN  67   1.943   0.190  -4.077
   56   HD21  ASN  67          1HD2      ASN  67  -1.420   0.675  -3.408
   57   HD22  ASN  67          2HD2      ASN  67  -1.719   1.767  -4.706
   58    HA   PRO  68           HA       PRO  68   0.723  -4.420  -1.322
   59    HB3  PRO  68           HB2      PRO  68  -0.340  -6.043  -2.552
   60    HG3  PRO  68           HG2      PRO  68   0.154  -6.382  -4.798
   61    HD3  PRO  68           2HD      PRO  68  -0.235  -4.132  -4.912
   62    H    GLU  69           H        GLU  69   3.424  -3.448  -3.092
   63    HA   GLU  69           HA       GLU  69   5.079  -5.288  -1.491
   64    HB3  GLU  69           HB2      GLU  69   6.939  -4.382  -3.037
   65    HG3  GLU  69           HG2      GLU  69   4.828  -5.937  -4.483
   66    H    THR  70           H        THR  70   5.303  -1.768  -2.496
   67    HA   THR  70           HA       THR  70   5.902  -1.229   0.229
   68    HB   THR  70           HB       THR  70   8.096  -1.993  -0.715
   69    HG1  THR  70           1HG      THR  70   8.522  -0.842   1.003
   70   HG21  THR  70          3HG2      THR  70   9.363  -0.642  -2.145
   71   HG22  THR  70          1HG2      THR  70   8.212   0.690  -2.044
   72   HG23  THR  70          2HG2      THR  70   7.782  -0.782  -2.915
   73    H    ASN  71           H        ASN  71   5.371   0.031  -2.894
   74    HA   ASN  71           HA       ASN  71   5.679   2.663  -2.494
   75    HB3  ASN  71           HB2      ASN  71   4.159   3.102  -4.217
   76   HD21  ASN  71          1HD2      ASN  71   3.816  -0.386  -4.190
   77   HD22  ASN  71          2HD2      ASN  71   4.863  -0.688  -5.532
   78    H    GLU  72           H        GLU  72   2.910   0.787  -1.579
   79    HA   GLU  72           HA       GLU  72   2.084   2.984   0.202
   80    HB3  GLU  72           HB2      GLU  72  -0.144   2.157   0.111
   81    HG3  GLU  72           HG2      GLU  72  -0.693   2.209  -2.255
   82    H    CYS  73           H        CYS  73   3.346  -0.087  -0.195
   83    HA   CYS  73           HA       CYS  73   2.607  -0.895   2.410
   84    HB3  CYS  73           HB2      CYS  73   4.079  -2.828   1.009
   85    H    ARG  74           H        ARG  74   4.698   1.148   1.915
   86    HA   ARG  74           HA       ARG  74   7.280   0.165   2.264
   87    HB3  ARG  74           HB2      ARG  74   6.085   2.745   3.292
   88    HG3  ARG  74           HG2      ARG  74   8.313   2.149   4.294
   89    HD3  ARG  74           2HD      ARG  74   8.922   1.721   1.510
   90    HE   ARG  74           HE       ARG  74   9.944   4.119   2.207
   91   HH11  ARG  74          1HH1      ARG  74  11.394   0.984   1.697
   92   HH12  ARG  74          2HH1      ARG  74  12.907   1.634   1.159
   93   HH21  ARG  74          1HH2      ARG  74  11.934   4.973   1.500
   94   HH22  ARG  74          2HH2      ARG  74  13.214   3.897   1.047
   95    H    THR  75           H        THR  75   4.690   0.603   4.566
   96    HA   THR  75           HA       THR  75   6.439   0.060   6.828
   97    HB   THR  75           HB       THR  75   3.486   0.164   7.157
   98    HG1  THR  75           1HG      THR  75   3.427   2.365   6.886
   99   HG21  THR  75          3HG2      THR  75   5.863   0.787   8.729
  100   HG22  THR  75          1HG2      THR  75   4.248   0.305   9.246
  101   HG23  THR  75          2HG2      THR  75   4.580   1.992   8.848
  102    H    TYR  76           H        TYR  76   5.497  -1.555   8.486
  103    HA   TYR  76           HA       TYR  76   5.025  -4.063   7.044
  104    HB3  TYR  76           HB2      TYR  76   5.787  -3.742   9.949
  105    HD1  TYR  76           1HD      TYR  76   6.930  -5.904   7.141
  106    HD2  TYR  76           2HD      TYR  76   4.994  -5.709  10.924
  107    HE1  TYR  76           1HE      TYR  76   6.903  -8.360   7.247
  108    HE2  TYR  76           2HE      TYR  76   4.963  -8.166  11.041
  109    HH   TYR  76           HH       TYR  76   5.714 -10.144   8.345
  110    H    ASP  77           H        ASP  77   4.033  -2.682  10.184
  111    HA   ASP  77           HA       ASP  77   1.285  -3.542   9.622
  112    HB3  ASP  77           HB2      ASP  77   2.335  -3.922  12.393
  113    H    ASN  78           H        ASN  78  -0.327  -2.463  10.927
  114    HA   ASN  78           HA       ASN  78   0.616   0.034  12.165
  115    HB3  ASN  78           HB2      ASN  78  -1.909  -0.071  10.528
  116   HD21  ASN  78          1HD2      ASN  78  -2.760   1.411  12.014
  117   HD22  ASN  78          2HD2      ASN  78  -2.213   3.049  12.068
  Start of MODEL   12
    1    H    SER  57           1H       SER  57 -11.919  -1.295   5.616
    2    HA   SER  57           HA       SER  57 -12.006   1.149   6.081
    3    HB3  SER  57           HB2      SER  57  -9.892   0.734   6.723
    4    HG   SER  57           HG       SER  57 -10.145  -1.424   6.535
    5    H    ASP  58           H        ASP  58 -10.209   2.851   5.124
    6    HA   ASP  58           HA       ASP  58 -11.488   3.959   2.833
    7    HB3  ASP  58           HB2      ASP  58  -8.919   5.158   3.320
    8    HA   PRO  59           HA       PRO  59  -9.347   2.391  -0.666
    9    HB3  PRO  59           HB2      PRO  59  -9.123   4.035  -2.261
   10    HG3  PRO  59           HG2      PRO  59 -11.245   4.461  -1.407
   11    HD3  PRO  59           2HD      PRO  59 -11.608   4.718   0.852
   12    H    LEU  60           H        LEU  60  -7.682   3.976   1.785
   13    HA   LEU  60           HA       LEU  60  -5.030   3.786   0.790
   14    HB3  LEU  60           HB2      LEU  60  -4.319   4.368   2.988
   15    HG   LEU  60           HG       LEU  60  -6.992   5.693   2.527
   16   HD11  LEU  60          1HD1      LEU  60  -5.788   7.525   3.906
   17   HD12  LEU  60          2HD1      LEU  60  -4.805   6.190   4.503
   18   HD13  LEU  60          3HD1      LEU  60  -6.553   6.176   4.745
   19   HD21  LEU  60          3HD2      LEU  60  -5.388   5.970   0.691
   20   HD22  LEU  60          1HD2      LEU  60  -4.195   6.584   1.836
   21   HD23  LEU  60          2HD2      LEU  60  -5.681   7.486   1.544
   22    H    GLU  61           H        GLU  61  -7.028   1.716   2.849
   23    HA   GLU  61           HA       GLU  61  -5.048  -0.150   3.521
   24    HB3  GLU  61           HB2      GLU  61  -8.029  -0.538   3.238
   25    HG3  GLU  61           HG2      GLU  61  -7.232  -2.184   5.253
   26    H    GLU  62           H        GLU  62  -7.516  -0.325   0.977
   27    HA   GLU  62           HA       GLU  62  -6.674  -2.735  -0.150
   28    HB3  GLU  62           HB2      GLU  62  -7.744  -1.848  -2.268
   29    HG3  GLU  62           HG2      GLU  62  -8.972  -2.605   0.150
   30    H    TYR  63           H        TYR  63  -5.412   0.498  -0.444
   31    HA   TYR  63           HA       TYR  63  -3.955   0.136  -2.825
   32    HB3  TYR  63           HB2      TYR  63  -2.401   1.839  -1.316
   33    HD1  TYR  63           1HD      TYR  63  -5.831   2.111  -2.798
   34    HD2  TYR  63           2HD      TYR  63  -1.770   3.369  -2.887
   35    HE1  TYR  63           1HE      TYR  63  -6.325   3.545  -4.729
   36    HE2  TYR  63           2HE      TYR  63  -2.249   4.805  -4.817
   37    HH   TYR  63           HH       TYR  63  -4.117   5.902  -5.884
   38    H    CYS  64           H        CYS  64  -2.729   0.107   0.542
   39    HA   CYS  64           HA       CYS  64  -0.258  -0.864  -0.182
   40    HB3  CYS  64           HB2      CYS  64  -1.231  -1.826   2.450
   41    H    LYS  65           H        LYS  65  -3.228  -2.466  -0.281
   42    HA   LYS  65           HA       LYS  65  -2.084  -5.119  -0.102
   43    HB3  LYS  65           HB2      LYS  65  -4.840  -4.116  -0.850
   44    HG3  LYS  65           HG2      LYS  65  -4.412  -6.966  -0.166
   45    HD3  LYS  65           2HD      LYS  65  -6.665  -6.062  -0.433
   46    HE3  LYS  65           2HE      LYS  65  -5.483  -4.920  -2.854
   47    HZ1  LYS  65           3HZ      LYS  65  -7.976  -5.074  -3.749
   48    HZ2  LYS  65           1HZ      LYS  65  -7.844  -6.605  -3.039
   49    HZ3  LYS  65           2HZ      LYS  65  -6.752  -6.134  -4.243
   50    H    ASP  66           H        ASP  66  -3.259  -2.863  -2.591
   51    HA   ASP  66           HA       ASP  66  -2.442  -4.712  -4.708
   52    HB3  ASP  66           HB2      ASP  66  -3.587  -2.890  -6.137
   53    H    ASN  67           H        ASN  67  -0.885  -2.171  -3.123
   54    HA   ASN  67           HA       ASN  67   0.322  -1.099  -5.516
   55    HB3  ASN  67           HB2      ASN  67   1.383   0.478  -3.858
   56   HD21  ASN  67          1HD2      ASN  67  -1.959  -0.318  -3.355
   57   HD22  ASN  67          2HD2      ASN  67  -2.608   1.053  -4.167
   58    HA   PRO  68           HA       PRO  68   3.582  -4.300  -4.986
   59    HB3  PRO  68           HB2      PRO  68   4.141  -4.634  -7.157
   60    HG3  PRO  68           HG2      PRO  68   2.168  -4.320  -8.188
   61    HD3  PRO  68           2HD      PRO  68   0.765  -3.802  -6.481
   62    H    GLU  69           H        GLU  69   3.601  -0.850  -5.602
   63    HA   GLU  69           HA       GLU  69   6.296  -0.576  -4.462
   64    HB3  GLU  69           HB2      GLU  69   5.496   1.957  -5.202
   65    HG3  GLU  69           HG2      GLU  69   6.626   1.031  -7.517
   66    H    THR  70           H        THR  70   2.948   0.148  -3.915
   67    HA   THR  70           HA       THR  70   3.615   1.391  -1.323
   68    HB   THR  70           HB       THR  70   0.864   1.824  -2.190
   69    HG1  THR  70           1HG      THR  70   2.935   2.915  -3.790
   70   HG21  THR  70          3HG2      THR  70   2.051   4.276  -2.037
   71   HG22  THR  70          1HG2      THR  70   3.020   3.310  -0.924
   72   HG23  THR  70          2HG2      THR  70   1.274   3.423  -0.704
   73    H    ASN  71           H        ASN  71   2.805  -1.432  -2.563
   74    HA   ASN  71           HA       ASN  71   0.860  -2.178  -0.536
   75    HB3  ASN  71           HB2      ASN  71   0.971  -3.218  -2.977
   76   HD21  ASN  71          1HD2      ASN  71   3.728  -2.978  -2.660
   77   HD22  ASN  71          2HD2      ASN  71   4.452  -4.525  -2.900
   78    H    GLU  72           H        GLU  72   3.988  -1.680  -1.200
   79    HA   GLU  72           HA       GLU  72   5.058  -3.397   0.935
   80    HB3  GLU  72           HB2      GLU  72   6.305  -3.389  -1.209
   81    HG3  GLU  72           HG2      GLU  72   6.275  -0.453  -0.793
   82    H    CYS  73           H        CYS  73   3.516  -0.621   0.446
   83    HA   CYS  73           HA       CYS  73   4.908   1.388   1.465
   84    HB3  CYS  73           HB2      CYS  73   2.481   1.365   0.599
   85    H    ARG  74           H        ARG  74   3.644  -1.299   3.120
   86    HA   ARG  74           HA       ARG  74   3.425  -0.464   5.749
   87    HB3  ARG  74           HB2      ARG  74   4.552  -3.091   4.759
   88    HG3  ARG  74           HG2      ARG  74   2.951  -3.271   7.135
   89    HD3  ARG  74           2HD      ARG  74   5.595  -3.980   7.698
   90    HE   ARG  74           HE       ARG  74   4.154  -5.675   8.253
   91   HH11  ARG  74          1HH1      ARG  74   3.871  -5.007   4.839
   92   HH12  ARG  74          2HH1      ARG  74   2.886  -6.394   4.522
   93   HH21  ARG  74          1HH2      ARG  74   2.858  -7.502   7.837
   94   HH22  ARG  74          2HH2      ARG  74   2.310  -7.811   6.223
   95    H    THR  75           H        THR  75   6.259  -0.900   3.806
   96    HA   THR  75           HA       THR  75   7.953  -0.194   6.112
   97    HB   THR  75           HB       THR  75   9.232  -1.425   3.739
   98    HG1  THR  75           1HG      THR  75   8.450  -3.398   4.043
   99   HG21  THR  75          3HG2      THR  75   9.912  -0.985   6.423
  100   HG22  THR  75          1HG2      THR  75  10.861  -1.802   5.179
  101   HG23  THR  75          2HG2      THR  75   9.779  -2.733   6.216
  102    H    TYR  76           H        TYR  76  10.268   0.378   4.525
  103    HA   TYR  76           HA       TYR  76   9.419   2.956   3.446
  104    HB3  TYR  76           HB2      TYR  76  12.282   2.091   3.744
  105    HD1  TYR  76           1HD      TYR  76  10.165   4.933   4.913
  106    HD2  TYR  76           2HD      TYR  76  13.410   3.672   2.468
  107    HE1  TYR  76           1HE      TYR  76  10.652   7.279   4.361
  108    HE2  TYR  76           2HE      TYR  76  13.906   6.015   1.909
  109    HH   TYR  76           HH       TYR  76  13.533   8.224   2.723
  110    H    ASP  77           H        ASP  77  11.902   0.574   2.490
  111    HA   ASP  77           HA       ASP  77  10.856   0.246  -0.130
  112    HB3  ASP  77           HB2      ASP  77  13.487   1.653  -0.225
  113    H    ASN  78           H        ASN  78  12.631  -0.815  -1.587
  114    HA   ASN  78           HA       ASN  78  13.985  -2.608  -1.927
  115    HB3  ASN  78           HB2      ASN  78  15.339  -2.290   0.704
  116   HD21  ASN  78          1HD2      ASN  78  17.505  -1.078  -1.079
  117   HD22  ASN  78          2HD2      ASN  78  18.213  -2.455  -1.845
  Start of MODEL   13
    1    H    SER  57           1H       SER  57 -13.276  -1.608   1.420
    2    HA   SER  57           HA       SER  57 -12.818  -1.526   3.797
    3    HB3  SER  57           HB2      SER  57 -10.963  -2.490   4.625
    4    HG   SER  57           HG       SER  57 -11.268  -4.025   2.968
    5    H    ASP  58           H        ASP  58 -10.917   0.130   4.606
    6    HA   ASP  58           HA       ASP  58 -11.497   2.557   3.251
    7    HB3  ASP  58           HB2      ASP  58  -9.196   2.735   5.009
    8    HA   PRO  59           HA       PRO  59  -8.393   3.102   0.190
    9    HB3  PRO  59           HB2      PRO  59  -7.774   5.319   0.076
   10    HG3  PRO  59           HG2      PRO  59 -10.070   5.454   0.440
   11    HD3  PRO  59           2HD      PRO  59 -11.082   4.351   2.190
   12    H    LEU  60           H        LEU  60  -7.555   2.629   3.414
   13    HA   LEU  60           HA       LEU  60  -4.715   2.658   3.160
   14    HB3  LEU  60           HB2      LEU  60  -6.553   1.494   5.245
   15    HG   LEU  60           HG       LEU  60  -4.174   0.443   5.146
   16   HD11  LEU  60          1HD1      LEU  60  -3.201   2.826   4.892
   17   HD12  LEU  60          2HD1      LEU  60  -2.384   1.670   5.945
   18   HD13  LEU  60          3HD1      LEU  60  -3.417   2.919   6.639
   19   HD21  LEU  60          3HD2      LEU  60  -4.469  -0.096   7.310
   20   HD22  LEU  60          1HD2      LEU  60  -5.992   0.769   7.114
   21   HD23  LEU  60          2HD2      LEU  60  -4.601   1.586   7.823
   22    H    GLU  61           H        GLU  61  -7.067  -0.007   3.500
   23    HA   GLU  61           HA       GLU  61  -5.138  -2.031   3.036
   24    HB3  GLU  61           HB2      GLU  61  -7.932  -2.690   2.386
   25    HG3  GLU  61           HG2      GLU  61  -7.476  -4.232   4.429
   26    H    GLU  62           H        GLU  62  -7.440  -0.372   0.949
   27    HA   GLU  62           HA       GLU  62  -7.022  -1.989  -1.322
   28    HB3  GLU  62           HB2      GLU  62  -7.834   0.067  -2.582
   29    HG3  GLU  62           HG2      GLU  62  -9.681  -0.722  -0.352
   30    H    TYR  63           H        TYR  63  -5.221   0.675   0.029
   31    HA   TYR  63           HA       TYR  63  -3.835   1.316  -2.358
   32    HB3  TYR  63           HB2      TYR  63  -2.120   1.879  -0.209
   33    HD1  TYR  63           1HD      TYR  63  -5.145   3.225  -1.920
   34    HD2  TYR  63           2HD      TYR  63  -1.111   3.882  -0.753
   35    HE1  TYR  63           1HE      TYR  63  -5.141   5.334  -3.170
   36    HE2  TYR  63           2HE      TYR  63  -1.084   5.997  -1.994
   37    HH   TYR  63           HH       TYR  63  -2.988   7.721  -2.742
   38    H    CYS  64           H        CYS  64  -2.654  -0.405   0.547
   39    HA   CYS  64           HA       CYS  64  -0.285  -1.223  -0.613
   40    HB3  CYS  64           HB2      CYS  64  -0.782  -3.274   1.121
   41    H    LYS  65           H        LYS  65  -3.487  -2.349  -1.225
   42    HA   LYS  65           HA       LYS  65  -2.614  -4.818  -2.457
   43    HB3  LYS  65           HB2      LYS  65  -5.008  -4.219  -1.482
   44    HG3  LYS  65           HG2      LYS  65  -5.087  -2.562  -3.729
   45    HD3  LYS  65           2HD      LYS  65  -6.861  -4.969  -4.105
   46    HE3  LYS  65           2HE      LYS  65  -6.849  -2.219  -5.182
   47    HZ1  LYS  65           3HZ      LYS  65  -6.315  -3.050  -7.225
   48    HZ2  LYS  65           1HZ      LYS  65  -7.987  -3.311  -7.245
   49    HZ3  LYS  65           2HZ      LYS  65  -6.936  -4.592  -6.908
   50    H    ASP  66           H        ASP  66  -3.496  -1.530  -3.334
   51    HA   ASP  66           HA       ASP  66  -3.136  -1.809  -6.152
   52    HB3  ASP  66           HB2      ASP  66  -3.055   0.690  -6.081
   53    H    ASN  67           H        ASN  67  -1.098  -1.334  -3.424
   54    HA   ASN  67           HA       ASN  67   1.224  -0.441  -4.901
   55    HB3  ASN  67           HB2      ASN  67   2.154  -0.143  -2.718
   56   HD21  ASN  67          1HD2      ASN  67  -0.319   0.632  -0.993
   57   HD22  ASN  67          2HD2      ASN  67  -0.804   2.125  -1.700
   58    HA   PRO  68           HA       PRO  68   2.147  -4.950  -5.186
   59    HB3  PRO  68           HB2      PRO  68   1.835  -4.898  -7.473
   60    HG3  PRO  68           HG2      PRO  68   1.993  -2.891  -8.654
   61    HD3  PRO  68           2HD      PRO  68   0.517  -2.390  -6.941
   62    H    GLU  69           H        GLU  69   4.259  -2.234  -6.063
   63    HA   GLU  69           HA       GLU  69   6.511  -3.511  -4.682
   64    HB3  GLU  69           HB2      GLU  69   7.832  -1.636  -5.793
   65    HG3  GLU  69           HG2      GLU  69   6.879  -2.779  -8.195
   66    H    THR  70           H        THR  70   4.044  -1.848  -3.795
   67    HA   THR  70           HA       THR  70   5.411  -0.361  -1.698
   68    HB   THR  70           HB       THR  70   4.995   1.561  -2.853
   69    HG1  THR  70           1HG      THR  70   3.464   2.432  -1.748
   70   HG21  THR  70          3HG2      THR  70   4.304   1.167  -4.947
   71   HG22  THR  70          1HG2      THR  70   2.741   1.658  -4.294
   72   HG23  THR  70          2HG2      THR  70   3.132  -0.054  -4.450
   73    H    ASN  71           H        ASN  71   3.832  -2.904  -2.196
   74    HA   ASN  71           HA       ASN  71   1.399  -2.693  -0.699
   75    HB3  ASN  71           HB2      ASN  71   1.459  -4.773  -1.755
   76   HD21  ASN  71          1HD2      ASN  71   4.685  -4.149  -0.460
   77   HD22  ASN  71          2HD2      ASN  71   5.522  -5.146  -1.591
   78    H    GLU  72           H        GLU  72   4.357  -1.942  -0.272
   79    HA   GLU  72           HA       GLU  72   4.781  -2.592   2.559
   80    HB3  GLU  72           HB2      GLU  72   7.015  -2.263   2.195
   81    HG3  GLU  72           HG2      GLU  72   6.188  -2.472  -0.692
   82    H    CYS  73           H        CYS  73   3.044  -0.707   0.818
   83    HA   CYS  73           HA       CYS  73   3.577   1.828   0.949
   84    HB3  CYS  73           HB2      CYS  73   1.550   0.791  -0.094
   85    H    ARG  74           H        ARG  74   4.290   0.674   3.391
   86    HA   ARG  74           HA       ARG  74   2.717   1.589   5.580
   87    HB3  ARG  74           HB2      ARG  74   5.645   0.861   5.382
   88    HG3  ARG  74           HG2      ARG  74   4.427   2.272   7.503
   89    HD3  ARG  74           2HD      ARG  74   5.432  -0.220   8.695
   90    HE   ARG  74           HE       ARG  74   3.576   1.864   9.441
   91   HH11  ARG  74          1HH1      ARG  74   4.805  -1.317  10.190
   92   HH12  ARG  74          2HH1      ARG  74   4.334  -1.243  11.855
   93   HH21  ARG  74          1HH2      ARG  74   2.951   1.960  11.628
   94   HH22  ARG  74          2HH2      ARG  74   3.278   0.619  12.671
   95    H    THR  75           H        THR  75   5.115   3.054   3.530
   96    HA   THR  75           HA       THR  75   5.411   5.390   5.224
   97    HB   THR  75           HB       THR  75   6.453   5.455   2.457
   98    HG1  THR  75           1HG      THR  75   7.341   3.554   4.358
   99   HG21  THR  75          3HG2      THR  75   8.418   5.643   4.533
  100   HG22  THR  75          1HG2      THR  75   7.053   6.707   4.873
  101   HG23  THR  75          2HG2      THR  75   7.918   6.844   3.344
  102    H    TYR  76           H        TYR  76   5.583   7.405   3.297
  103    HA   TYR  76           HA       TYR  76   2.748   7.704   2.591
  104    HB3  TYR  76           HB2      TYR  76   4.481  10.084   2.466
  105    HD1  TYR  76           1HD      TYR  76   2.513  11.006   1.325
  106    HD2  TYR  76           2HD      TYR  76   2.249   9.440   5.270
  107    HE1  TYR  76           1HE      TYR  76   0.344  12.127   1.617
  108    HE2  TYR  76           2HE      TYR  76   0.078  10.556   5.575
  109    HH   TYR  76           HH       TYR  76  -1.726  11.465   4.276
  110    H    ASP  77           H        ASP  77   5.769   9.118   1.320
  111    HA   ASP  77           HA       ASP  77   4.723   9.262  -1.328
  112    HB3  ASP  77           HB2      ASP  77   7.659   9.400  -0.941
  113    H    ASN  78           H        ASN  78   6.247   8.401  -3.169
  114    HA   ASN  78           HA       ASN  78   6.163   5.527  -2.958
  115    HB3  ASN  78           HB2      ASN  78   7.231   5.914  -5.390
  116   HD21  ASN  78          1HD2      ASN  78   4.643   7.699  -6.055
  117   HD22  ASN  78          2HD2      ASN  78   3.424   6.479  -6.148
  Start of MODEL   14
    1    H    SER  57           1H       SER  57 -11.979  -1.638   7.049
    2    HA   SER  57           HA       SER  57 -11.129   0.384   7.669
    3    HB3  SER  57           HB2      SER  57  -8.640  -0.056   6.456
    4    HG   SER  57           HG       SER  57  -9.369  -1.625   8.642
    5    H    ASP  58           H        ASP  58  -9.227   1.975   6.874
    6    HA   ASP  58           HA       ASP  58 -10.419   3.733   5.037
    7    HB3  ASP  58           HB2      ASP  58  -7.575   4.175   5.222
    8    HA   PRO  59           HA       PRO  59  -9.291   2.547   0.963
    9    HB3  PRO  59           HB2      PRO  59  -8.866   4.408  -0.326
   10    HG3  PRO  59           HG2      PRO  59 -10.663   5.106   0.976
   11    HD3  PRO  59           2HD      PRO  59 -10.634   4.918   3.272
   12    H    LEU  60           H        LEU  60  -6.930   3.157   3.285
   13    HA   LEU  60           HA       LEU  60  -4.550   2.707   1.898
   14    HB3  LEU  60           HB2      LEU  60  -5.265   2.052   4.756
   15    HG   LEU  60           HG       LEU  60  -3.114   0.951   3.838
   16   HD11  LEU  60          1HD1      LEU  60  -2.196   2.725   2.560
   17   HD12  LEU  60          2HD1      LEU  60  -1.162   2.532   3.976
   18   HD13  LEU  60          3HD1      LEU  60  -2.327   3.854   3.910
   19   HD21  LEU  60          3HD2      LEU  60  -3.550   2.509   6.308
   20   HD22  LEU  60          1HD2      LEU  60  -1.894   1.999   5.979
   21   HD23  LEU  60          2HD2      LEU  60  -3.181   0.799   6.093
   22    H    GLU  61           H        GLU  61  -7.003   0.497   3.023
   23    HA   GLU  61           HA       GLU  61  -5.501  -1.875   2.961
   24    HB3  GLU  61           HB2      GLU  61  -8.290  -2.181   2.128
   25    HG3  GLU  61           HG2      GLU  61  -6.956  -2.991   4.699
   26    H    GLU  62           H        GLU  62  -7.648  -0.500   0.497
   27    HA   GLU  62           HA       GLU  62  -7.035  -2.398  -1.493
   28    HB3  GLU  62           HB2      GLU  62  -7.834  -0.595  -3.087
   29    HG3  GLU  62           HG2      GLU  62  -9.325  -2.121  -1.224
   30    H    TYR  63           H        TYR  63  -5.430   0.450  -0.359
   31    HA   TYR  63           HA       TYR  63  -3.892   1.084  -2.573
   32    HB3  TYR  63           HB2      TYR  63  -2.184   1.434  -0.401
   33    HD1  TYR  63           1HD      TYR  63  -5.155   2.802  -2.138
   34    HD2  TYR  63           2HD      TYR  63  -1.332   3.609  -0.482
   35    HE1  TYR  63           1HE      TYR  63  -5.198   5.025  -3.156
   36    HE2  TYR  63           2HE      TYR  63  -1.345   5.831  -1.504
   37    HH   TYR  63           HH       TYR  63  -3.688   6.775  -3.838
   38    H    CYS  64           H        CYS  64  -2.854  -0.973   0.175
   39    HA   CYS  64           HA       CYS  64  -0.560  -1.839  -1.176
   40    HB3  CYS  64           HB2      CYS  64  -0.871  -3.910   0.479
   41    H    LYS  65           H        LYS  65  -3.878  -2.687  -1.510
   42    HA   LYS  65           HA       LYS  65  -3.562  -5.276  -2.623
   43    HB3  LYS  65           HB2      LYS  65  -5.714  -3.246  -3.263
   44    HG3  LYS  65           HG2      LYS  65  -6.357  -6.106  -3.108
   45    HD3  LYS  65           2HD      LYS  65  -8.020  -4.418  -3.700
   46    HE3  LYS  65           2HE      LYS  65  -5.928  -3.332  -5.245
   47    HZ1  LYS  65           3HZ      LYS  65  -6.377  -4.198  -7.259
   48    HZ2  LYS  65           1HZ      LYS  65  -7.609  -3.038  -7.275
   49    HZ3  LYS  65           2HZ      LYS  65  -7.961  -4.639  -6.859
   50    H    ASP  66           H        ASP  66  -3.523  -2.000  -3.952
   51    HA   ASP  66           HA       ASP  66  -2.937  -2.995  -6.633
   52    HB3  ASP  66           HB2      ASP  66  -2.593  -0.117  -6.154
   53    H    ASN  67           H        ASN  67  -1.361  -1.467  -3.903
   54    HA   ASN  67           HA       ASN  67   1.277  -1.794  -5.172
   55    HB3  ASN  67           HB2      ASN  67   1.972   0.134  -4.023
   56   HD21  ASN  67          1HD2      ASN  67  -1.456   0.528  -3.651
   57   HD22  ASN  67          2HD2      ASN  67  -1.655   1.665  -4.929
   58    HA   PRO  68           HA       PRO  68   0.668  -4.607  -1.528
   59    HB3  PRO  68           HB2      PRO  68  -0.235  -6.219  -2.877
   60    HG3  PRO  68           HG2      PRO  68   0.395  -6.429  -5.110
   61    HD3  PRO  68           2HD      PRO  68  -0.151  -4.203  -5.085
   62    H    GLU  69           H        GLU  69   3.472  -3.534  -3.138
   63    HA   GLU  69           HA       GLU  69   5.039  -5.324  -1.395
   64    HB3  GLU  69           HB2      GLU  69   6.966  -4.259  -2.868
   65    HG3  GLU  69           HG2      GLU  69   5.131  -6.517  -3.449
   66    H    THR  70           H        THR  70   5.310  -1.806  -2.420
   67    HA   THR  70           HA       THR  70   5.710  -1.241   0.332
   68    HB   THR  70           HB       THR  70   7.985  -0.327  -1.349
   69    HG1  THR  70           1HG      THR  70   9.057  -2.214  -1.036
   70   HG21  THR  70          3HG2      THR  70   7.723  -1.086   1.539
   71   HG22  THR  70          1HG2      THR  70   7.840   0.545   0.880
   72   HG23  THR  70          2HG2      THR  70   9.211  -0.557   0.754
   73    H    ASN  71           H        ASN  71   5.397  -0.015  -2.845
   74    HA   ASN  71           HA       ASN  71   5.672   2.617  -2.488
   75    HB3  ASN  71           HB2      ASN  71   4.234   3.020  -4.286
   76   HD21  ASN  71          1HD2      ASN  71   3.833  -0.464  -4.176
   77   HD22  ASN  71          2HD2      ASN  71   4.927  -0.818  -5.468
   78    H    GLU  72           H        GLU  72   2.871   0.759  -1.622
   79    HA   GLU  72           HA       GLU  72   1.981   3.004   0.067
   80    HB3  GLU  72           HB2      GLU  72  -0.241   2.163  -0.071
   81    HG3  GLU  72           HG2      GLU  72  -0.702   2.124  -2.468
   82    H    CYS  73           H        CYS  73   3.273  -0.064  -0.203
   83    HA   CYS  73           HA       CYS  73   2.417  -0.863   2.347
   84    HB3  CYS  73           HB2      CYS  73   4.110  -2.723   1.132
   85    H    ARG  74           H        ARG  74   4.406   1.306   2.026
   86    HA   ARG  74           HA       ARG  74   6.965   0.335   2.783
   87    HB3  ARG  74           HB2      ARG  74   5.740   3.077   3.140
   88    HG3  ARG  74           HG2      ARG  74   8.673   2.503   2.946
   89    HD3  ARG  74           2HD      ARG  74   8.947   4.691   3.752
   90    HE   ARG  74           HE       ARG  74   8.263   5.103   1.559
   91   HH11  ARG  74          1HH1      ARG  74   5.520   4.957   3.724
   92   HH12  ARG  74          2HH1      ARG  74   4.438   5.698   2.596
   93   HH21  ARG  74          1HH2      ARG  74   6.834   6.076   0.082
   94   HH22  ARG  74          2HH2      ARG  74   5.181   6.332   0.531
   95    H    THR  75           H        THR  75   4.188   1.589   4.567
   96    HA   THR  75           HA       THR  75   3.741   1.761   6.800
   97    HB   THR  75           HB       THR  75   3.063  -0.427   6.755
   98    HG1  THR  75           1HG      THR  75   3.507  -0.671   8.768
   99   HG21  THR  75          3HG2      THR  75   4.649  -1.226   5.069
  100   HG22  THR  75          1HG2      THR  75   4.416  -2.381   6.380
  101   HG23  THR  75          2HG2      THR  75   5.875  -1.393   6.327
  102    H    TYR  76           H        TYR  76   4.850   0.768   9.076
  103    HA   TYR  76           HA       TYR  76   6.788   2.639   9.738
  104    HB3  TYR  76           HB2      TYR  76   6.987   0.166  11.297
  105    HD1  TYR  76           1HD      TYR  76   5.438   3.571  11.258
  106    HD2  TYR  76           2HD      TYR  76   7.789   0.731  13.380
  107    HE1  TYR  76           1HE      TYR  76   5.786   5.212  13.056
  108    HE2  TYR  76           2HE      TYR  76   8.144   2.364  15.185
  109    HH   TYR  76           HH       TYR  76   6.496   4.704  15.900
  110    H    ASP  77           H        ASP  77   7.168  -0.675   8.597
  111    HA   ASP  77           HA       ASP  77   9.824  -0.125   7.673
  112    HB3  ASP  77           HB2      ASP  77   9.741  -2.414   9.590
  113    H    ASN  78           H        ASN  78  10.730  -1.914   6.442
  114    HA   ASN  78           HA       ASN  78   9.075  -4.211   5.909
  115    HB3  ASN  78           HB2      ASN  78   9.626  -2.694   3.427
  116   HD21  ASN  78          1HD2      ASN  78   6.439  -3.001   4.638
  117   HD22  ASN  78          2HD2      ASN  78   5.980  -4.387   3.716
  Start of MODEL   15
    1    H    SER  57           1H       SER  57 -12.938  -2.686   4.691
    2    HA   SER  57           HA       SER  57 -12.454  -0.757   5.854
    3    HB3  SER  57           HB2      SER  57  -9.718  -0.941   5.266
    4    HG   SER  57           HG       SER  57 -11.203  -2.696   6.932
    5    H    ASP  58           H        ASP  58 -10.561   1.003   5.880
    6    HA   ASP  58           HA       ASP  58 -11.346   3.032   4.113
    7    HB3  ASP  58           HB2      ASP  58  -8.669   3.469   5.118
    8    HA   PRO  59           HA       PRO  59  -9.167   2.640   0.324
    9    HB3  PRO  59           HB2      PRO  59  -8.554   4.715  -0.467
   10    HG3  PRO  59           HG2      PRO  59 -10.662   5.117   0.434
   11    HD3  PRO  59           2HD      PRO  59 -11.187   4.517   2.595
   12    H    LEU  60           H        LEU  60  -7.490   2.823   3.234
   13    HA   LEU  60           HA       LEU  60  -4.819   2.640   2.361
   14    HB3  LEU  60           HB2      LEU  60  -4.275   1.961   4.582
   15    HG   LEU  60           HG       LEU  60  -6.587   3.875   4.560
   16   HD11  LEU  60          1HD1      LEU  60  -6.570   4.151   6.829
   17   HD12  LEU  60          2HD1      LEU  60  -4.930   3.524   7.005
   18   HD13  LEU  60          3HD1      LEU  60  -6.273   2.416   6.725
   19   HD21  LEU  60          3HD2      LEU  60  -4.028   4.223   3.811
   20   HD22  LEU  60          1HD2      LEU  60  -3.896   4.599   5.529
   21   HD23  LEU  60          2HD2      LEU  60  -5.021   5.501   4.511
   22    H    GLU  61           H        GLU  61  -7.253   0.186   3.101
   23    HA   GLU  61           HA       GLU  61  -5.608  -2.062   2.805
   24    HB3  GLU  61           HB2      GLU  61  -8.074  -2.951   1.984
   25    HG3  GLU  61           HG2      GLU  61  -8.552  -3.430   4.363
   26    H    GLU  62           H        GLU  62  -7.660  -0.397   0.456
   27    HA   GLU  62           HA       GLU  62  -7.071  -2.105  -1.711
   28    HB3  GLU  62           HB2      GLU  62  -7.805  -0.145  -3.123
   29    HG3  GLU  62           HG2      GLU  62  -9.696  -0.843  -0.885
   30    H    TYR  63           H        TYR  63  -5.383   0.566  -0.268
   31    HA   TYR  63           HA       TYR  63  -3.787   1.312  -2.429
   32    HB3  TYR  63           HB2      TYR  63  -2.114   1.506  -0.223
   33    HD1  TYR  63           1HD      TYR  63  -5.173   3.150  -1.579
   34    HD2  TYR  63           2HD      TYR  63  -1.095   3.552  -0.477
   35    HE1  TYR  63           1HE      TYR  63  -5.171   5.438  -2.458
   36    HE2  TYR  63           2HE      TYR  63  -1.064   5.831  -1.361
   37    HH   TYR  63           HH       TYR  63  -2.869   7.680  -1.755
   38    H    CYS  64           H        CYS  64  -2.867  -0.909   0.238
   39    HA   CYS  64           HA       CYS  64  -0.596  -1.788  -1.178
   40    HB3  CYS  64           HB2      CYS  64  -0.872  -3.862   0.460
   41    H    LYS  65           H        LYS  65  -3.933  -2.490  -1.475
   42    HA   LYS  65           HA       LYS  65  -3.751  -5.084  -2.607
   43    HB3  LYS  65           HB2      LYS  65  -5.803  -2.914  -3.110
   44    HG3  LYS  65           HG2      LYS  65  -7.168  -5.213  -3.358
   45    HD3  LYS  65           2HD      LYS  65  -7.102  -4.850  -5.780
   46    HE3  LYS  65           2HE      LYS  65  -7.034  -2.063  -5.198
   47    HZ1  LYS  65           3HZ      LYS  65  -8.660  -3.648  -6.506
   48    HZ2  LYS  65           1HZ      LYS  65  -9.176  -2.157  -5.894
   49    HZ3  LYS  65           2HZ      LYS  65  -9.523  -3.583  -5.055
   50    H    ASP  66           H        ASP  66  -3.560  -1.798  -3.882
   51    HA   ASP  66           HA       ASP  66  -3.017  -2.776  -6.579
   52    HB3  ASP  66           HB2      ASP  66  -2.543  -0.102  -6.714
   53    H    ASN  67           H        ASN  67  -1.386  -1.339  -3.819
   54    HA   ASN  67           HA       ASN  67   1.233  -1.781  -5.098
   55    HB3  ASN  67           HB2      ASN  67   2.008   0.148  -4.015
   56   HD21  ASN  67          1HD2      ASN  67  -1.417   0.624  -3.647
   57   HD22  ASN  67          2HD2      ASN  67  -1.583   1.766  -4.927
   58    HA   PRO  68           HA       PRO  68   0.582  -4.405  -1.319
   59    HB3  PRO  68           HB2      PRO  68  -0.531  -5.989  -2.557
   60    HG3  PRO  68           HG2      PRO  68  -0.028  -6.352  -4.795
   61    HD3  PRO  68           2HD      PRO  68  -0.312  -4.088  -4.928
   62    H    GLU  69           H        GLU  69   3.348  -3.578  -3.075
   63    HA   GLU  69           HA       GLU  69   4.895  -5.482  -1.454
   64    HB3  GLU  69           HB2      GLU  69   6.343  -3.915  -3.465
   65    HG3  GLU  69           HG2      GLU  69   6.806  -6.441  -4.124
   66    H    THR  70           H        THR  70   5.317  -1.996  -2.471
   67    HA   THR  70           HA       THR  70   6.056  -1.508   0.247
   68    HB   THR  70           HB       THR  70   8.177  -2.257  -0.417
   69    HG1  THR  70           1HG      THR  70   9.365  -0.513  -0.014
   70   HG21  THR  70          3HG2      THR  70   9.367  -1.381  -2.393
   71   HG22  THR  70          1HG2      THR  70   7.874  -0.586  -2.892
   72   HG23  THR  70          2HG2      THR  70   7.946  -2.345  -2.791
   73    H    ASN  71           H        ASN  71   5.463  -0.178  -2.842
   74    HA   ASN  71           HA       ASN  71   5.973   2.430  -2.337
   75    HB3  ASN  71           HB2      ASN  71   4.698   2.995  -4.171
   76   HD21  ASN  71          1HD2      ASN  71   3.859  -0.425  -4.050
   77   HD22  ASN  71          2HD2      ASN  71   4.862  -0.903  -5.376
   78    H    GLU  72           H        GLU  72   3.065   0.683  -1.556
   79    HA   GLU  72           HA       GLU  72   2.252   2.971   0.118
   80    HB3  GLU  72           HB2      GLU  72   0.003   2.260  -0.075
   81    HG3  GLU  72           HG2      GLU  72  -0.360   2.057  -2.529
   82    H    CYS  73           H        CYS  73   3.462  -0.125  -0.040
   83    HA   CYS  73           HA       CYS  73   2.328  -0.874   2.404
   84    HB3  CYS  73           HB2      CYS  73   4.126  -2.782   1.430
   85    H    ARG  74           H        ARG  74   5.321   0.508   1.467
   86    HA   ARG  74           HA       ARG  74   6.475  -0.257   4.073
   87    HB3  ARG  74           HB2      ARG  74   8.670   0.475   2.984
   88    HG3  ARG  74           HG2      ARG  74   8.597  -1.658   1.408
   89    HD3  ARG  74           2HD      ARG  74   8.684  -1.444   4.388
   90    HE   ARG  74           HE       ARG  74   9.448  -3.998   3.262
   91   HH11  ARG  74          1HH1      ARG  74   6.982  -2.180   4.938
   92   HH12  ARG  74          2HH1      ARG  74   6.231  -3.585   5.613
   93   HH21  ARG  74          1HH2      ARG  74   8.456  -5.846   4.147
   94   HH22  ARG  74          2HH2      ARG  74   7.066  -5.665   5.164
   95    H    THR  75           H        THR  75   6.068   2.415   1.799
   96    HA   THR  75           HA       THR  75   6.652   4.281   4.007
   97    HB   THR  75           HB       THR  75   6.756   5.163   1.159
   98    HG1  THR  75           1HG      THR  75   8.855   3.760   2.448
   99   HG21  THR  75          3HG2      THR  75   8.867   6.287   2.194
  100   HG22  THR  75          1HG2      THR  75   8.047   5.953   3.718
  101   HG23  THR  75          2HG2      THR  75   7.259   6.950   2.495
  102    H    TYR  76           H        TYR  76   4.717   4.038   1.020
  103    HA   TYR  76           HA       TYR  76   2.691   4.864   0.445
  104    HB3  TYR  76           HB2      TYR  76   2.440   4.295   3.363
  105    HD1  TYR  76           1HD      TYR  76   0.098   5.243   0.596
  106    HD2  TYR  76           2HD      TYR  76   0.991   5.429   4.750
  107    HE1  TYR  76           1HE      TYR  76  -1.961   6.532   0.975
  108    HE2  TYR  76           2HE      TYR  76  -1.064   6.719   5.141
  109    HH   TYR  76           HH       TYR  76  -2.893   8.079   2.601
  110    H    ASP  77           H        ASP  77   2.719   6.480   3.597
  111    HA   ASP  77           HA       ASP  77   2.515   9.044   2.199
  112    HB3  ASP  77           HB2      ASP  77   2.244   9.008   5.136
  113    H    ASN  78           H        ASN  78   3.946  10.700   2.472
  114    HA   ASN  78           HA       ASN  78   6.604  10.088   3.138
  115    HB3  ASN  78           HB2      ASN  78   6.523  12.822   3.302
  116   HD21  ASN  78          1HD2      ASN  78   8.531  11.674   2.585
  117   HD22  ASN  78          2HD2      ASN  78   8.813  11.573   0.884
  Start of MODEL   16
    1    H    SER  57           1H       SER  57 -13.343  -0.950   4.318
    2    HA   SER  57           HA       SER  57 -12.841   1.023   5.726
    3    HB3  SER  57           HB2      SER  57 -10.107   1.242   5.198
    4    HG   SER  57           HG       SER  57 -10.210   0.556   7.646
    5    H    ASP  58           H        ASP  58 -11.424   2.878   4.612
    6    HA   ASP  58           HA       ASP  58 -12.488   3.221   2.030
    7    HB3  ASP  58           HB2      ASP  58 -10.152   4.874   2.487
    8    HA   PRO  59           HA       PRO  59  -9.798   1.346  -0.887
    9    HB3  PRO  59           HB2      PRO  59  -9.624   2.657  -2.774
   10    HG3  PRO  59           HG2      PRO  59 -11.865   2.905  -2.199
   11    HD3  PRO  59           2HD      PRO  59 -12.505   3.535  -0.079
   12    H    LEU  60           H        LEU  60  -8.629   3.641   1.279
   13    HA   LEU  60           HA       LEU  60  -5.925   3.817   0.600
   14    HB3  LEU  60           HB2      LEU  60  -7.257   3.954   3.304
   15    HG   LEU  60           HG       LEU  60  -4.644   3.646   3.218
   16   HD11  LEU  60          1HD1      LEU  60  -4.867   6.609   2.752
   17   HD12  LEU  60          2HD1      LEU  60  -4.437   5.461   1.484
   18   HD13  LEU  60          3HD1      LEU  60  -3.402   5.637   2.902
   19   HD21  LEU  60          3HD2      LEU  60  -5.387   4.024   5.325
   20   HD22  LEU  60          1HD2      LEU  60  -6.378   5.402   4.849
   21   HD23  LEU  60          2HD2      LEU  60  -4.636   5.595   5.043
   22    H    GLU  61           H        GLU  61  -7.568   1.583   2.832
   23    HA   GLU  61           HA       GLU  61  -5.296   0.147   3.597
   24    HB3  GLU  61           HB2      GLU  61  -7.667  -1.523   3.468
   25    HG3  GLU  61           HG2      GLU  61  -7.446  -1.067   6.045
   26    H    GLU  62           H        GLU  62  -7.644  -0.528   1.037
   27    HA   GLU  62           HA       GLU  62  -6.432  -2.894   0.121
   28    HB3  GLU  62           HB2      GLU  62  -7.638  -2.369  -2.043
   29    HG3  GLU  62           HG2      GLU  62  -9.476  -2.138   0.318
   30    H    TYR  63           H        TYR  63  -5.701   0.458  -0.413
   31    HA   TYR  63           HA       TYR  63  -4.258   0.174  -2.808
   32    HB3  TYR  63           HB2      TYR  63  -2.953   2.184  -1.431
   33    HD1  TYR  63           1HD      TYR  63  -6.372   1.802  -2.904
   34    HD2  TYR  63           2HD      TYR  63  -2.581   3.719  -3.082
   35    HE1  TYR  63           1HE      TYR  63  -7.087   3.014  -4.916
   36    HE2  TYR  63           2HE      TYR  63  -3.281   4.936  -5.094
   37    HH   TYR  63           HH       TYR  63  -4.893   4.782  -6.877
   38    H    CYS  64           H        CYS  64  -2.964   0.514   0.516
   39    HA   CYS  64           HA       CYS  64  -0.370  -0.035  -0.168
   40    HB3  CYS  64           HB2      CYS  64  -0.442  -1.074   2.366
   41    H    LYS  65           H        LYS  65  -2.985  -2.292   0.318
   42    HA   LYS  65           HA       LYS  65  -1.166  -4.547   0.186
   43    HB3  LYS  65           HB2      LYS  65  -3.226  -4.633   1.590
   44    HG3  LYS  65           HG2      LYS  65  -4.621  -3.597  -0.418
   45    HD3  LYS  65           2HD      LYS  65  -5.034  -6.574  -0.652
   46    HE3  LYS  65           2HE      LYS  65  -6.452  -5.353  -2.659
   47    HZ1  LYS  65           3HZ      LYS  65  -7.151  -7.216  -1.206
   48    HZ2  LYS  65           1HZ      LYS  65  -8.379  -6.087  -1.493
   49    HZ3  LYS  65           2HZ      LYS  65  -7.566  -6.095  -0.010
   50    H    ASP  66           H        ASP  66  -2.991  -2.576  -1.995
   51    HA   ASP  66           HA       ASP  66  -2.987  -4.568  -4.097
   52    HB3  ASP  66           HB2      ASP  66  -3.887  -2.481  -5.403
   53    H    ASN  67           H        ASN  67  -1.111  -1.586  -3.386
   54    HA   ASN  67           HA       ASN  67   0.309  -2.030  -5.873
   55    HB3  ASN  67           HB2      ASN  67   0.866   0.201  -5.952
   56   HD21  ASN  67          1HD2      ASN  67  -1.638   0.161  -3.510
   57   HD22  ASN  67          2HD2      ASN  67  -2.888   0.737  -4.545
   58    HA   PRO  68           HA       PRO  68   3.309  -3.990  -3.142
   59    HB3  PRO  68           HB2      PRO  68   3.173  -5.886  -4.384
   60    HG3  PRO  68           HG2      PRO  68   2.321  -5.815  -6.545
   61    HD3  PRO  68           2HD      PRO  68   0.760  -4.583  -5.345
   62    H    GLU  69           H        GLU  69   3.624  -1.526  -5.454
   63    HA   GLU  69           HA       GLU  69   6.495  -1.507  -5.609
   64    HB3  GLU  69           HB2      GLU  69   6.101   0.858  -6.487
   65    HG3  GLU  69           HG2      GLU  69   4.857   0.082  -8.551
   66    H    THR  70           H        THR  70   4.118   0.486  -3.905
   67    HA   THR  70           HA       THR  70   6.009   0.898  -1.708
   68    HB   THR  70           HB       THR  70   4.596   3.174  -3.150
   69    HG1  THR  70           1HG      THR  70   7.351   2.601  -2.797
   70   HG21  THR  70          3HG2      THR  70   5.462   4.689  -1.589
   71   HG22  THR  70          1HG2      THR  70   6.479   3.460  -0.837
   72   HG23  THR  70          2HG2      THR  70   4.727   3.400  -0.637
   73    H    ASN  71           H        ASN  71   2.734   0.817  -2.941
   74    HA   ASN  71           HA       ASN  71   1.467   1.412  -0.484
   75    HB3  ASN  71           HB2      ASN  71  -0.183  -0.405  -1.756
   76   HD21  ASN  71          1HD2      ASN  71  -0.186   1.869  -0.087
   77   HD22  ASN  71          2HD2      ASN  71  -1.202   3.065  -0.803
   78    H    GLU  72           H        GLU  72   3.382  -0.975  -1.703
   79    HA   GLU  72           HA       GLU  72   2.894  -3.254  -0.095
   80    HB3  GLU  72           HB2      GLU  72   4.356  -3.184  -2.173
   81    HG3  GLU  72           HG2      GLU  72   5.762  -1.215  -0.735
   82    H    CYS  73           H        CYS  73   3.213  -0.297   0.649
   83    HA   CYS  73           HA       CYS  73   5.207   0.572   1.955
   84    HB3  CYS  73           HB2      CYS  73   3.011   1.698   1.664
   85    H    ARG  74           H        ARG  74   4.964  -2.160   2.577
   86    HA   ARG  74           HA       ARG  74   4.223  -2.825   5.191
   87    HB3  ARG  74           HB2      ARG  74   6.418  -3.952   3.447
   88    HG3  ARG  74           HG2      ARG  74   6.018  -4.478   6.199
   89    HD3  ARG  74           2HD      ARG  74   4.859  -6.502   4.362
   90    HE   ARG  74           HE       ARG  74   6.988  -7.373   5.730
   91   HH11  ARG  74          1HH1      ARG  74   3.566  -7.834   6.252
   92   HH12  ARG  74          2HH1      ARG  74   3.765  -9.378   7.008
   93   HH21  ARG  74          1HH2      ARG  74   7.247  -9.406   6.724
   94   HH22  ARG  74          2HH2      ARG  74   5.850 -10.271   7.277
   95    H    THR  75           H        THR  75   7.027  -1.161   3.976
   96    HA   THR  75           HA       THR  75   8.091  -0.964   6.716
   97    HB   THR  75           HB       THR  75   9.854  -0.239   4.455
   98    HG1  THR  75           1HG      THR  75  10.026  -2.183   3.625
   99   HG21  THR  75          3HG2      THR  75  10.212  -0.836   7.127
  100   HG22  THR  75          1HG2      THR  75  11.471  -0.671   5.903
  101   HG23  THR  75          2HG2      THR  75  10.809  -2.262   6.280
  102    H    TYR  76           H        TYR  76   9.856   1.170   6.236
  103    HA   TYR  76           HA       TYR  76   7.984   3.361   5.617
  104    HB3  TYR  76           HB2      TYR  76  10.195   3.968   7.472
  105    HD1  TYR  76           1HD      TYR  76   6.510   3.574   7.876
  106    HD2  TYR  76           2HD      TYR  76   9.804   6.254   7.620
  107    HE1  TYR  76           1HE      TYR  76   5.016   5.451   8.419
  108    HE2  TYR  76           2HE      TYR  76   8.320   8.139   8.162
  109    HH   TYR  76           HH       TYR  76   5.199   8.166   7.864
  110    H    ASP  77           H        ASP  77  11.489   3.131   6.252
  111    HA   ASP  77           HA       ASP  77  12.144   5.096   4.343
  112    HB3  ASP  77           HB2      ASP  77  13.653   4.798   6.138
  113    H    ASN  78           H        ASN  78  13.545   4.763   2.460
  114    HA   ASN  78           HA       ASN  78  13.750   2.204   1.227
  115    HB3  ASN  78           HB2      ASN  78  12.174   3.719  -0.652
  116   HD21  ASN  78          1HD2      ASN  78   9.879   2.285  -0.612
  117   HD22  ASN  78          2HD2      ASN  78  10.221   0.605  -0.824
  Start of MODEL   17
    1    H    SER  57           1H       SER  57 -12.537  -1.798   5.171
    2    HA   SER  57           HA       SER  57 -11.317  -0.954   7.151
    3    HB3  SER  57           HB2      SER  57  -8.753  -0.850   5.992
    4    HG   SER  57           HG       SER  57  -8.197  -1.988   7.843
    5    H    ASP  58           H        ASP  58  -9.642   0.996   6.690
    6    HA   ASP  58           HA       ASP  58 -11.036   2.833   5.096
    7    HB3  ASP  58           HB2      ASP  58  -8.265   3.596   5.429
    8    HA   PRO  59           HA       PRO  59  -9.767   2.471   0.913
    9    HB3  PRO  59           HB2      PRO  59  -9.531   4.554  -0.047
   10    HG3  PRO  59           HG2      PRO  59 -11.418   4.821   1.286
   11    HD3  PRO  59           2HD      PRO  59 -11.409   4.237   3.510
   12    H    LEU  60           H        LEU  60  -7.478   2.971   3.346
   13    HA   LEU  60           HA       LEU  60  -5.090   2.898   1.841
   14    HB3  LEU  60           HB2      LEU  60  -5.636   2.097   4.699
   15    HG   LEU  60           HG       LEU  60  -3.436   1.207   3.738
   16   HD11  LEU  60          1HD1      LEU  60  -2.906   3.171   2.373
   17   HD12  LEU  60          2HD1      LEU  60  -1.629   2.819   3.538
   18   HD13  LEU  60          3HD1      LEU  60  -2.757   4.142   3.837
   19   HD21  LEU  60          3HD2      LEU  60  -3.876   2.810   6.181
   20   HD22  LEU  60          1HD2      LEU  60  -2.202   2.431   5.773
   21   HD23  LEU  60          2HD2      LEU  60  -3.371   1.130   5.998
   22    H    GLU  61           H        GLU  61  -7.284   0.434   2.947
   23    HA   GLU  61           HA       GLU  61  -5.596  -1.794   2.806
   24    HB3  GLU  61           HB2      GLU  61  -8.103  -2.706   1.997
   25    HG3  GLU  61           HG2      GLU  61  -8.431  -3.422   4.252
   26    H    GLU  62           H        GLU  62  -7.632  -0.291   0.344
   27    HA   GLU  62           HA       GLU  62  -7.038  -2.136  -1.709
   28    HB3  GLU  62           HB2      GLU  62  -7.767  -0.278  -3.245
   29    HG3  GLU  62           HG2      GLU  62  -9.459  -1.316  -1.031
   30    H    TYR  63           H        TYR  63  -5.354   0.616  -0.429
   31    HA   TYR  63           HA       TYR  63  -3.739   1.210  -2.623
   32    HB3  TYR  63           HB2      TYR  63  -2.107   1.550  -0.386
   33    HD1  TYR  63           1HD      TYR  63  -4.984   3.021  -2.216
   34    HD2  TYR  63           2HD      TYR  63  -1.134   3.655  -0.544
   35    HE1  TYR  63           1HE      TYR  63  -4.899   5.225  -3.278
   36    HE2  TYR  63           2HE      TYR  63  -1.025   5.861  -1.601
   37    HH   TYR  63           HH       TYR  63  -3.735   7.388  -2.955
   38    H    CYS  64           H        CYS  64  -2.844  -0.811   0.206
   39    HA   CYS  64           HA       CYS  64  -0.539  -1.780  -1.077
   40    HB3  CYS  64           HB2      CYS  64  -0.949  -3.778   0.655
   41    H    LYS  65           H        LYS  65  -3.864  -2.502  -1.470
   42    HA   LYS  65           HA       LYS  65  -3.610  -5.148  -2.479
   43    HB3  LYS  65           HB2      LYS  65  -5.713  -3.067  -3.125
   44    HG3  LYS  65           HG2      LYS  65  -6.334  -5.955  -3.076
   45    HD3  LYS  65           2HD      LYS  65  -8.075  -4.271  -3.437
   46    HE3  LYS  65           2HE      LYS  65  -6.236  -3.436  -5.639
   47    HZ1  LYS  65           3HZ      LYS  65  -8.222  -2.130  -6.476
   48    HZ2  LYS  65           1HZ      LYS  65  -9.187  -3.247  -5.647
   49    HZ3  LYS  65           2HZ      LYS  65  -8.162  -3.769  -6.889
   50    H    ASP  66           H        ASP  66  -3.496  -1.907  -3.886
   51    HA   ASP  66           HA       ASP  66  -2.934  -2.975  -6.541
   52    HB3  ASP  66           HB2      ASP  66  -2.473  -0.303  -6.767
   53    H    ASN  67           H        ASN  67  -1.306  -1.430  -3.842
   54    HA   ASN  67           HA       ASN  67   1.311  -1.904  -5.107
   55    HB3  ASN  67           HB2      ASN  67   2.082   0.062  -4.115
   56   HD21  ASN  67          1HD2      ASN  67  -1.285   0.643  -3.547
   57   HD22  ASN  67          2HD2      ASN  67  -1.523   1.712  -4.877
   58    HA   PRO  68           HA       PRO  68   0.675  -4.448  -1.279
   59    HB3  PRO  68           HB2      PRO  68  -0.388  -6.079  -2.497
   60    HG3  PRO  68           HG2      PRO  68   0.149  -6.476  -4.725
   61    HD3  PRO  68           2HD      PRO  68  -0.204  -4.221  -4.883
   62    H    GLU  69           H        GLU  69   3.443  -3.583  -3.012
   63    HA   GLU  69           HA       GLU  69   5.012  -5.411  -1.313
   64    HB3  GLU  69           HB2      GLU  69   6.168  -3.772  -3.539
   65    HG3  GLU  69           HG2      GLU  69   6.918  -6.439  -2.363
   66    H    THR  70           H        THR  70   5.352  -1.932  -2.419
   67    HA   THR  70           HA       THR  70   5.889  -1.321   0.304
   68    HB   THR  70           HB       THR  70   8.089  -2.167  -0.527
   69    HG1  THR  70           1HG      THR  70   7.835   0.479   0.422
   70   HG21  THR  70          3HG2      THR  70   7.780   0.142  -2.374
   71   HG22  THR  70          1HG2      THR  70   8.466  -1.457  -2.663
   72   HG23  THR  70          2HG2      THR  70   9.381  -0.257  -1.752
   73    H    ASN  71           H        ASN  71   5.482  -0.147  -2.874
   74    HA   ASN  71           HA       ASN  71   5.850   2.485  -2.553
   75    HB3  ASN  71           HB2      ASN  71   4.378   2.907  -4.326
   76   HD21  ASN  71          1HD2      ASN  71   3.943  -0.569  -4.188
   77   HD22  ASN  71          2HD2      ASN  71   5.009  -0.943  -5.496
   78    H    GLU  72           H        GLU  72   3.012   0.714  -1.635
   79    HA   GLU  72           HA       GLU  72   2.207   2.993   0.052
   80    HB3  GLU  72           HB2      GLU  72  -0.039   2.207  -0.055
   81    HG3  GLU  72           HG2      GLU  72  -0.538   2.210  -2.433
   82    H    CYS  73           H        CYS  73   3.395  -0.122  -0.217
   83    HA   CYS  73           HA       CYS  73   2.577  -0.832   2.388
   84    HB3  CYS  73           HB2      CYS  73   4.068  -2.827   1.097
   85    H    ARG  74           H        ARG  74   4.711   1.169   1.895
   86    HA   ARG  74           HA       ARG  74   7.244   0.061   2.461
   87    HB3  ARG  74           HB2      ARG  74   7.226   2.239   1.551
   88    HG3  ARG  74           HG2      ARG  74   5.317   2.931   3.754
   89    HD3  ARG  74           2HD      ARG  74   5.786   5.257   2.343
   90    HE   ARG  74           HE       ARG  74   6.762   4.516   5.025
   91   HH11  ARG  74          1HH1      ARG  74   5.203   6.790   2.867
   92   HH12  ARG  74          2HH1      ARG  74   4.806   7.898   4.132
   93   HH21  ARG  74          1HH2      ARG  74   6.237   5.983   6.677
   94   HH22  ARG  74          2HH2      ARG  74   5.391   7.445   6.290
   95    H    THR  75           H        THR  75   4.529   0.843   4.465
   96    HA   THR  75           HA       THR  75   5.703   1.235   6.940
   97    HB   THR  75           HB       THR  75   3.270  -0.459   6.880
   98    HG1  THR  75           1HG      THR  75   3.231   2.197   5.895
   99   HG21  THR  75          3HG2      THR  75   3.013   0.485   8.856
  100   HG22  THR  75          1HG2      THR  75   2.801   2.043   8.059
  101   HG23  THR  75          2HG2      THR  75   4.407   1.530   8.577
  102    H    TYR  76           H        TYR  76   5.175  -0.535   8.780
  103    HA   TYR  76           HA       TYR  76   6.990  -2.716   8.184
  104    HB3  TYR  76           HB2      TYR  76   5.792  -2.738  10.845
  105    HD1  TYR  76           1HD      TYR  76   8.922  -1.050   9.836
  106    HD2  TYR  76           2HD      TYR  76   7.158  -4.618  11.336
  107    HE1  TYR  76           1HE      TYR  76  11.157  -1.918  10.379
  108    HE2  TYR  76           2HE      TYR  76   9.388  -5.498  11.884
  109    HH   TYR  76           HH       TYR  76  11.682  -4.511  12.394
  110    H    ASP  77           H        ASP  77   3.817  -2.526   9.811
  111    HA   ASP  77           HA       ASP  77   3.306  -5.313   9.329
  112    HB3  ASP  77           HB2      ASP  77   1.168  -3.402  10.186
  113    H    ASN  78           H        ASN  78   1.435  -6.124   8.175
  114    HA   ASN  78           HA       ASN  78   0.173  -6.360   6.297
  115    HB3  ASN  78           HB2      ASN  78  -0.199  -3.444   5.916
  116   HD21  ASN  78          1HD2      ASN  78  -2.579  -5.203   7.580
  117   HD22  ASN  78          2HD2      ASN  78  -3.589  -5.574   6.229
  Start of MODEL   18
    1    H    SER  57           1H       SER  57 -11.667  -1.986   3.988
    2    HA   SER  57           HA       SER  57 -11.678  -0.807   6.682
    3    HB3  SER  57           HB2      SER  57  -9.060  -0.910   5.682
    4    HG   SER  57           HG       SER  57  -9.588  -1.179   7.854
    5    H    ASP  58           H        ASP  58  -9.813   0.987   6.418
    6    HA   ASP  58           HA       ASP  58 -10.920   3.016   4.827
    7    HB3  ASP  58           HB2      ASP  58  -8.124   3.496   5.412
    8    HA   PRO  59           HA       PRO  59  -9.351   2.710   0.740
    9    HB3  PRO  59           HB2      PRO  59  -8.905   4.805  -0.106
   10    HG3  PRO  59           HG2      PRO  59 -10.860   5.152   1.110
   11    HD3  PRO  59           2HD      PRO  59 -11.037   4.515   3.317
   12    H    LEU  60           H        LEU  60  -7.246   2.900   3.359
   13    HA   LEU  60           HA       LEU  60  -4.752   2.725   2.022
   14    HB3  LEU  60           HB2      LEU  60  -3.798   2.261   4.132
   15    HG   LEU  60           HG       LEU  60  -6.196   4.033   4.428
   16   HD11  LEU  60          1HD1      LEU  60  -5.959   4.315   6.660
   17   HD12  LEU  60          2HD1      LEU  60  -4.233   3.948   6.637
   18   HD13  LEU  60          3HD1      LEU  60  -5.415   2.640   6.568
   19   HD21  LEU  60          3HD2      LEU  60  -4.739   5.730   4.119
   20   HD22  LEU  60          1HD2      LEU  60  -3.784   4.479   3.326
   21   HD23  LEU  60          2HD2      LEU  60  -3.443   4.922   4.999
   22    H    GLU  61           H        GLU  61  -7.157   0.395   3.000
   23    HA   GLU  61           HA       GLU  61  -5.621  -1.938   2.838
   24    HB3  GLU  61           HB2      GLU  61  -8.558  -1.574   2.238
   25    HG3  GLU  61           HG2      GLU  61  -7.957  -4.061   3.476
   26    H    GLU  62           H        GLU  62  -7.705  -0.460   0.386
   27    HA   GLU  62           HA       GLU  62  -7.058  -2.250  -1.679
   28    HB3  GLU  62           HB2      GLU  62  -7.800  -0.367  -3.201
   29    HG3  GLU  62           HG2      GLU  62 -10.005  -0.427  -1.318
   30    H    TYR  63           H        TYR  63  -5.417   0.512  -0.382
   31    HA   TYR  63           HA       TYR  63  -3.818   1.176  -2.558
   32    HB3  TYR  63           HB2      TYR  63  -2.169   1.472  -0.335
   33    HD1  TYR  63           1HD      TYR  63  -5.132   2.973  -2.004
   34    HD2  TYR  63           2HD      TYR  63  -1.214   3.576  -0.485
   35    HE1  TYR  63           1HE      TYR  63  -5.108   5.217  -2.987
   36    HE2  TYR  63           2HE      TYR  63  -1.166   5.819  -1.464
   37    HH   TYR  63           HH       TYR  63  -2.503   6.945  -3.571
   38    H    CYS  64           H        CYS  64  -2.890  -0.919   0.201
   39    HA   CYS  64           HA       CYS  64  -0.580  -1.817  -1.127
   40    HB3  CYS  64           HB2      CYS  64  -0.911  -3.850   0.570
   41    H    LYS  65           H        LYS  65  -3.895  -2.587  -1.501
   42    HA   LYS  65           HA       LYS  65  -3.610  -5.208  -2.559
   43    HB3  LYS  65           HB2      LYS  65  -5.739  -3.129  -3.121
   44    HG3  LYS  65           HG2      LYS  65  -6.641  -5.850  -3.223
   45    HD3  LYS  65           2HD      LYS  65  -7.872  -3.944  -4.122
   46    HE3  LYS  65           2HE      LYS  65  -5.466  -3.705  -5.902
   47    HZ1  LYS  65           3HZ      LYS  65  -7.137  -3.620  -7.490
   48    HZ2  LYS  65           1HZ      LYS  65  -6.936  -1.991  -7.072
   49    HZ3  LYS  65           2HZ      LYS  65  -8.243  -2.869  -6.453
   50    H    ASP  66           H        ASP  66  -3.531  -1.944  -3.910
   51    HA   ASP  66           HA       ASP  66  -2.949  -2.962  -6.583
   52    HB3  ASP  66           HB2      ASP  66  -2.600  -0.076  -6.034
   53    H    ASN  67           H        ASN  67  -1.355  -1.437  -3.853
   54    HA   ASN  67           HA       ASN  67   1.274  -1.842  -5.118
   55    HB3  ASN  67           HB2      ASN  67   2.010   0.112  -4.056
   56   HD21  ASN  67          1HD2      ASN  67  -1.382   0.622  -3.567
   57   HD22  ASN  67          2HD2      ASN  67  -1.603   1.716  -4.881
   58    HA   PRO  68           HA       PRO  68   0.655  -4.482  -1.351
   59    HB3  PRO  68           HB2      PRO  68  -0.373  -6.097  -2.613
   60    HG3  PRO  68           HG2      PRO  68   0.190  -6.442  -4.843
   61    HD3  PRO  68           2HD      PRO  68  -0.201  -4.190  -4.953
   62    H    GLU  69           H        GLU  69   3.432  -3.553  -3.051
   63    HA   GLU  69           HA       GLU  69   5.003  -5.384  -1.354
   64    HB3  GLU  69           HB2      GLU  69   6.724  -3.983  -3.106
   65    HG3  GLU  69           HG2      GLU  69   5.678  -6.761  -3.543
   66    H    THR  70           H        THR  70   5.319  -1.892  -2.425
   67    HA   THR  70           HA       THR  70   5.808  -1.299   0.312
   68    HB   THR  70           HB       THR  70   8.029  -2.120  -0.516
   69    HG1  THR  70           1HG      THR  70   8.041   0.587   0.308
   70   HG21  THR  70          3HG2      THR  70   8.111   0.501  -1.986
   71   HG22  THR  70          1HG2      THR  70   7.948  -1.079  -2.751
   72   HG23  THR  70          2HG2      THR  70   9.409  -0.684  -1.845
   73    H    ASN  71           H        ASN  71   5.443  -0.104  -2.867
   74    HA   ASN  71           HA       ASN  71   5.780   2.528  -2.529
   75    HB3  ASN  71           HB2      ASN  71   4.326   2.947  -4.311
   76   HD21  ASN  71          1HD2      ASN  71   3.868  -0.527  -4.179
   77   HD22  ASN  71          2HD2      ASN  71   4.939  -0.907  -5.482
   78    H    GLU  72           H        GLU  72   2.956   0.728  -1.623
   79    HA   GLU  72           HA       GLU  72   2.125   2.998   0.062
   80    HB3  GLU  72           HB2      GLU  72  -0.112   2.177  -0.040
   81    HG3  GLU  72           HG2      GLU  72  -0.604   2.183  -2.427
   82    H    CYS  73           H        CYS  73   3.339  -0.104  -0.204
   83    HA   CYS  73           HA       CYS  73   2.512  -0.841   2.385
   84    HB3  CYS  73           HB2      CYS  73   4.076  -2.791   1.118
   85    H    ARG  74           H        ARG  74   4.616   1.216   1.925
   86    HA   ARG  74           HA       ARG  74   7.097   0.018   2.756
   87    HB3  ARG  74           HB2      ARG  74   7.116   2.008   1.341
   88    HG3  ARG  74           HG2      ARG  74   6.076   3.571   3.687
   89    HD3  ARG  74           2HD      ARG  74   7.198   4.206   1.049
   90    HE   ARG  74           HE       ARG  74   4.541   5.013   1.502
   91   HH11  ARG  74          1HH1      ARG  74   7.630   6.328   0.547
   92   HH12  ARG  74          2HH1      ARG  74   6.936   7.605  -0.393
   93   HH21  ARG  74          1HH2      ARG  74   3.627   6.692   0.264
   94   HH22  ARG  74          2HH2      ARG  74   4.663   7.812  -0.554
   95    H    THR  75           H        THR  75   4.411   1.647   4.281
   96    HA   THR  75           HA       THR  75   3.841   2.031   6.439
   97    HB   THR  75           HB       THR  75   5.523  -0.429   6.563
   98    HG1  THR  75           1HG      THR  75   2.811   0.200   7.044
   99   HG21  THR  75          3HG2      THR  75   6.072   0.057   8.704
  100   HG22  THR  75          1HG2      THR  75   4.443  -0.558   8.990
  101   HG23  THR  75          2HG2      THR  75   4.729   1.181   8.912
  102    H    TYR  76           H        TYR  76   7.125   0.951   7.212
  103    HA   TYR  76           HA       TYR  76   7.702   2.951   9.018
  104    HB3  TYR  76           HB2      TYR  76   9.875   1.821   7.284
  105    HD1  TYR  76           1HD      TYR  76   8.784   1.840  10.865
  106    HD2  TYR  76           2HD      TYR  76  11.844   2.737   8.048
  107    HE1  TYR  76           1HE      TYR  76  10.254   2.562  12.700
  108    HE2  TYR  76           2HE      TYR  76  13.323   3.459   9.875
  109    HH   TYR  76           HH       TYR  76  13.540   2.993  12.361
  110    H    ASP  77           H        ASP  77   9.112   2.825   5.742
  111    HA   ASP  77           HA       ASP  77   9.963   5.516   5.785
  112    HB3  ASP  77           HB2      ASP  77   9.426   4.303   3.142
  113    H    ASN  78           H        ASN  78   9.242   7.111   4.045
  114    HA   ASN  78           HA       ASN  78   6.553   7.030   3.125
  115    HB3  ASN  78           HB2      ASN  78   6.003   7.437   5.449
  116   HD21  ASN  78          1HD2      ASN  78   6.041   8.831   7.296
  117   HD22  ASN  78          2HD2      ASN  78   7.473   9.715   7.683
  Start of MODEL   19
    1    H    SER  57           1H       SER  57 -12.078  -1.803   4.821
    2    HA   SER  57           HA       SER  57 -12.460   0.600   5.341
    3    HB3  SER  57           HB2      SER  57 -10.423   0.368   6.266
    4    HG   SER  57           HG       SER  57 -10.032  -1.710   4.368
    5    H    ASP  58           H        ASP  58 -10.657   2.467   4.697
    6    HA   ASP  58           HA       ASP  58 -11.701   3.607   2.314
    7    HB3  ASP  58           HB2      ASP  58  -9.321   4.951   3.098
    8    HA   PRO  59           HA       PRO  59  -9.043   2.273  -0.926
    9    HB3  PRO  59           HB2      PRO  59  -9.349   3.985  -2.347
   10    HG3  PRO  59           HG2      PRO  59 -10.293   5.910  -1.516
   11    HD3  PRO  59           2HD      PRO  59 -11.456   4.335  -0.261
   12    H    LEU  60           H        LEU  60  -7.826   3.924   1.729
   13    HA   LEU  60           HA       LEU  60  -5.058   3.907   1.141
   14    HB3  LEU  60           HB2      LEU  60  -6.535   3.973   3.770
   15    HG   LEU  60           HG       LEU  60  -4.080   3.228   3.945
   16   HD11  LEU  60          1HD1      LEU  60  -2.382   4.751   3.562
   17   HD12  LEU  60          2HD1      LEU  60  -3.480   6.130   3.545
   18   HD13  LEU  60          3HD1      LEU  60  -3.447   5.011   2.181
   19   HD21  LEU  60          3HD2      LEU  60  -3.700   4.885   5.830
   20   HD22  LEU  60          1HD2      LEU  60  -5.187   3.938   5.898
   21   HD23  LEU  60          2HD2      LEU  60  -5.232   5.618   5.357
   22    H    GLU  61           H        GLU  61  -7.208   1.600   2.722
   23    HA   GLU  61           HA       GLU  61  -5.121  -0.182   3.496
   24    HB3  GLU  61           HB2      GLU  61  -7.732  -1.429   3.196
   25    HG3  GLU  61           HG2      GLU  61  -7.546  -1.664   5.658
   26    H    GLU  62           H        GLU  62  -7.542  -0.250   0.909
   27    HA   GLU  62           HA       GLU  62  -6.742  -2.661  -0.254
   28    HB3  GLU  62           HB2      GLU  62  -7.705  -1.669  -2.387
   29    HG3  GLU  62           HG2      GLU  62  -9.087  -3.039  -0.921
   30    H    TYR  63           H        TYR  63  -5.394   0.537  -0.444
   31    HA   TYR  63           HA       TYR  63  -3.916   0.151  -2.819
   32    HB3  TYR  63           HB2      TYR  63  -2.394   1.897  -1.359
   33    HD1  TYR  63           1HD      TYR  63  -5.841   2.062  -2.811
   34    HD2  TYR  63           2HD      TYR  63  -1.827   3.459  -2.921
   35    HE1  TYR  63           1HE      TYR  63  -6.389   3.465  -4.753
   36    HE2  TYR  63           2HE      TYR  63  -2.358   4.862  -4.860
   37    HH   TYR  63           HH       TYR  63  -5.028   5.893  -5.713
   38    H    CYS  64           H        CYS  64  -2.741   0.195   0.567
   39    HA   CYS  64           HA       CYS  64  -0.247  -0.719  -0.141
   40    HB3  CYS  64           HB2      CYS  64  -1.195  -1.603   2.533
   41    H    LYS  65           H        LYS  65  -3.155  -2.489  -0.145
   42    HA   LYS  65           HA       LYS  65  -1.752  -5.024   0.065
   43    HB3  LYS  65           HB2      LYS  65  -4.100  -4.744   0.932
   44    HG3  LYS  65           HG2      LYS  65  -4.675  -4.435  -1.973
   45    HD3  LYS  65           2HD      LYS  65  -6.565  -5.623   0.055
   46    HE3  LYS  65           2HE      LYS  65  -7.088  -4.054  -2.216
   47    HZ1  LYS  65           3HZ      LYS  65  -7.203  -6.907  -2.787
   48    HZ2  LYS  65           1HZ      LYS  65  -7.022  -5.597  -3.841
   49    HZ3  LYS  65           2HZ      LYS  65  -8.553  -5.999  -3.248
   50    H    ASP  66           H        ASP  66  -3.193  -2.924  -2.404
   51    HA   ASP  66           HA       ASP  66  -2.403  -4.789  -4.509
   52    HB3  ASP  66           HB2      ASP  66  -3.731  -3.270  -5.953
   53    H    ASN  67           H        ASN  67  -0.842  -2.164  -3.052
   54    HA   ASN  67           HA       ASN  67   0.256  -1.135  -5.519
   55    HB3  ASN  67           HB2      ASN  67   1.382   0.475  -3.910
   56   HD21  ASN  67          1HD2      ASN  67  -1.960  -0.225  -3.318
   57   HD22  ASN  67          2HD2      ASN  67  -2.599   1.118  -4.183
   58    HA   PRO  68           HA       PRO  68   3.556  -4.313  -5.049
   59    HB3  PRO  68           HB2      PRO  68   4.132  -4.601  -7.231
   60    HG3  PRO  68           HG2      PRO  68   2.073  -4.439  -8.125
   61    HD3  PRO  68           2HD      PRO  68   0.700  -3.837  -6.433
   62    H    GLU  69           H        GLU  69   3.574  -0.862  -5.663
   63    HA   GLU  69           HA       GLU  69   6.287  -0.603  -4.555
   64    HB3  GLU  69           HB2      GLU  69   4.697   1.658  -5.733
   65    HG3  GLU  69           HG2      GLU  69   7.426   1.582  -6.524
   66    H    THR  70           H        THR  70   2.955   0.168  -3.985
   67    HA   THR  70           HA       THR  70   3.652   1.454  -1.423
   68    HB   THR  70           HB       THR  70   0.897   1.890  -2.240
   69    HG1  THR  70           1HG      THR  70   1.191   2.938  -4.094
   70   HG21  THR  70          3HG2      THR  70   1.201   3.850  -1.249
   71   HG22  THR  70          1HG2      THR  70   2.633   4.213  -2.213
   72   HG23  THR  70          2HG2      THR  70   2.775   3.229  -0.756
   73    H    ASN  71           H        ASN  71   2.806  -1.386  -2.615
   74    HA   ASN  71           HA       ASN  71   0.880  -2.079  -0.558
   75    HB3  ASN  71           HB2      ASN  71   0.949  -3.166  -2.973
   76   HD21  ASN  71          1HD2      ASN  71   3.716  -2.933  -2.684
   77   HD22  ASN  71          2HD2      ASN  71   4.427  -4.488  -2.922
   78    H    GLU  72           H        GLU  72   4.018  -1.622  -1.231
   79    HA   GLU  72           HA       GLU  72   5.051  -3.365   0.904
   80    HB3  GLU  72           HB2      GLU  72   6.322  -3.368  -1.214
   81    HG3  GLU  72           HG2      GLU  72   6.276  -0.427  -0.824
   82    H    CYS  73           H        CYS  73   3.587  -0.533   0.394
   83    HA   CYS  73           HA       CYS  73   5.030   1.402   1.512
   84    HB3  CYS  73           HB2      CYS  73   2.628   1.463   0.517
   85    H    ARG  74           H        ARG  74   3.461  -1.214   3.027
   86    HA   ARG  74           HA       ARG  74   3.524  -0.216   5.711
   87    HB3  ARG  74           HB2      ARG  74   1.929  -1.955   4.978
   88    HG3  ARG  74           HG2      ARG  74   4.417  -3.499   4.493
   89    HD3  ARG  74           2HD      ARG  74   2.917  -5.577   4.639
   90    HE   ARG  74           HE       ARG  74   3.466  -4.727   7.346
   91   HH11  ARG  74          1HH1      ARG  74   4.806  -5.968   4.370
   92   HH12  ARG  74          2HH1      ARG  74   6.207  -6.638   5.137
   93   HH21  ARG  74          1HH2      ARG  74   5.308  -5.606   8.352
   94   HH22  ARG  74          2HH2      ARG  74   6.493  -6.432   7.396
   95    H    THR  75           H        THR  75   5.762  -1.874   3.646
   96    HA   THR  75           HA       THR  75   7.527  -2.542   5.870
   97    HB   THR  75           HB       THR  75   8.523  -2.974   3.138
   98    HG1  THR  75           1HG      THR  75   6.176  -4.292   4.026
   99   HG21  THR  75          3HG2      THR  75   8.003  -5.170   5.060
  100   HG22  THR  75          1HG2      THR  75   9.258  -3.992   5.447
  101   HG23  THR  75          2HG2      THR  75   9.352  -4.925   3.953
  102    H    TYR  76           H        TYR  76  10.006  -2.228   4.751
  103    HA   TYR  76           HA       TYR  76  10.480   0.533   5.161
  104    HB3  TYR  76           HB2      TYR  76  12.483  -0.294   5.683
  105    HD1  TYR  76           1HD      TYR  76  11.536  -2.100   7.135
  106    HD2  TYR  76           2HD      TYR  76  12.813  -2.836   3.144
  107    HE1  TYR  76           1HE      TYR  76  11.624  -4.510   7.614
  108    HE2  TYR  76           2HE      TYR  76  12.903  -5.249   3.612
  109    HH   TYR  76           HH       TYR  76  11.430  -6.705   6.058
  110    H    ASP  77           H        ASP  77  12.426   1.235   3.363
  111    HA   ASP  77           HA       ASP  77  10.853   1.575   0.914
  112    HB3  ASP  77           HB2      ASP  77  13.308   3.145   1.272
  113    H    ASN  78           H        ASN  78  12.341  -0.759   1.512
  114    HA   ASN  78           HA       ASN  78  14.035  -0.844  -0.870
  115    HB3  ASN  78           HB2      ASN  78  15.013  -2.406   1.455
  116   HD21  ASN  78          1HD2      ASN  78  17.199  -2.811   1.293
  117   HD22  ASN  78          2HD2      ASN  78  18.104  -2.472  -0.139
  Start of MODEL   20
    1    H    SER  57           1H       SER  57 -10.660  -3.746   2.824
    2    HA   SER  57           HA       SER  57 -10.827  -3.524   5.747
    3    HB3  SER  57           HB2      SER  57  -8.387  -2.460   4.895
    4    HG   SER  57           HG       SER  57  -7.801  -4.760   5.864
    5    H    ASP  58           H        ASP  58  -9.507  -1.224   5.994
    6    HA   ASP  58           HA       ASP  58 -11.341   0.722   5.073
    7    HB3  ASP  58           HB2      ASP  58  -8.916   1.967   5.883
    8    HA   PRO  59           HA       PRO  59  -9.895   2.065   1.140
    9    HB3  PRO  59           HB2      PRO  59 -10.789   4.127   1.146
   10    HG3  PRO  59           HG2      PRO  59 -11.481   4.997   3.162
   11    HD3  PRO  59           2HD      PRO  59 -12.048   2.760   3.468
   12    H    LEU  60           H        LEU  60  -7.939   2.255   3.854
   13    HA   LEU  60           HA       LEU  60  -5.552   3.244   2.677
   14    HB3  LEU  60           HB2      LEU  60  -4.458   2.560   4.700
   15    HG   LEU  60           HG       LEU  60  -7.238   3.575   5.216
   16   HD11  LEU  60          1HD1      LEU  60  -5.225   2.593   7.137
   17   HD12  LEU  60          2HD1      LEU  60  -6.980   2.705   7.284
   18   HD13  LEU  60          3HD1      LEU  60  -5.982   4.142   7.510
   19   HD21  LEU  60          3HD2      LEU  60  -5.153   4.857   4.158
   20   HD22  LEU  60          1HD2      LEU  60  -4.769   5.076   5.866
   21   HD23  LEU  60          2HD2      LEU  60  -6.311   5.647   5.228
   22    H    GLU  61           H        GLU  61  -6.586  -0.029   3.597
   23    HA   GLU  61           HA       GLU  61  -4.370  -1.391   2.615
   24    HB3  GLU  61           HB2      GLU  61  -6.402  -3.198   2.257
   25    HG3  GLU  61           HG2      GLU  61  -6.060  -3.280   4.983
   26    H    GLU  62           H        GLU  62  -7.000   0.054   0.909
   27    HA   GLU  62           HA       GLU  62  -7.161  -1.424  -1.400
   28    HB3  GLU  62           HB2      GLU  62  -7.406   0.861  -2.568
   29    HG3  GLU  62           HG2      GLU  62  -9.192  -0.022  -0.322
   30    H    TYR  63           H        TYR  63  -4.727   1.090  -0.623
   31    HA   TYR  63           HA       TYR  63  -3.391   0.670  -3.084
   32    HB3  TYR  63           HB2      TYR  63  -3.145   2.807  -2.244
   33    HD1  TYR  63           1HD      TYR  63  -1.215   1.015   0.317
   34    HD2  TYR  63           2HD      TYR  63  -4.188   3.943  -0.439
   35    HE1  TYR  63           1HE      TYR  63  -1.189   1.617   2.687
   36    HE2  TYR  63           2HE      TYR  63  -4.189   4.564   1.942
   37    HH   TYR  63           HH       TYR  63  -2.505   2.699   4.331
   38    H    CYS  64           H        CYS  64  -3.022  -0.419   0.281
   39    HA   CYS  64           HA       CYS  64  -0.525  -1.592  -0.041
   40    HB3  CYS  64           HB2      CYS  64  -1.540  -3.470   1.564
   41    H    LYS  65           H        LYS  65  -3.629  -2.369  -1.297
   42    HA   LYS  65           HA       LYS  65  -2.830  -4.932  -2.392
   43    HB3  LYS  65           HB2      LYS  65  -5.185  -4.369  -3.616
   44    HG3  LYS  65           HG2      LYS  65  -4.434  -6.161  -1.759
   45    HD3  LYS  65           2HD      LYS  65  -4.945  -4.464   0.041
   46    HE3  LYS  65           2HE      LYS  65  -7.220  -3.988  -1.358
   47    HZ1  LYS  65           3HZ      LYS  65  -9.042  -4.800   0.047
   48    HZ2  LYS  65           1HZ      LYS  65  -7.955  -5.784   0.892
   49    HZ3  LYS  65           2HZ      LYS  65  -8.247  -6.062  -0.750
   50    H    ASP  66           H        ASP  66  -3.483  -1.590  -3.515
   51    HA   ASP  66           HA       ASP  66  -3.096  -2.138  -6.283
   52    HB3  ASP  66           HB2      ASP  66  -3.031   0.258  -6.548
   53    H    ASN  67           H        ASN  67  -1.006  -1.205  -3.678
   54    HA   ASN  67           HA       ASN  67   1.405  -0.921  -5.280
   55    HB3  ASN  67           HB2      ASN  67   2.288  -0.531  -2.910
   56   HD21  ASN  67          1HD2      ASN  67  -0.378   1.172  -2.301
   57   HD22  ASN  67          2HD2      ASN  67  -0.074   2.618  -3.201
   58    HA   PRO  68           HA       PRO  68   1.627  -5.430  -4.667
   59    HB3  PRO  68           HB2      PRO  68   1.652  -5.667  -6.932
   60    HG3  PRO  68           HG2      PRO  68   2.413  -3.933  -8.306
   61    HD3  PRO  68           2HD      PRO  68   0.834  -2.951  -6.907
   62    H    GLU  69           H        GLU  69   4.437  -3.169  -4.789
   63    HA   GLU  69           HA       GLU  69   5.971  -5.378  -3.590
   64    HB3  GLU  69           HB2      GLU  69   7.430  -2.968  -4.421
   65    HG3  GLU  69           HG2      GLU  69   8.230  -5.339  -5.753
   66    H    THR  70           H        THR  70   5.908  -1.753  -2.961
   67    HA   THR  70           HA       THR  70   6.318  -2.513  -0.154
   68    HB   THR  70           HB       THR  70   8.145  -0.377  -0.949
   69    HG1  THR  70           1HG      THR  70   8.657  -3.017  -1.840
   70   HG21  THR  70          3HG2      THR  70   8.348  -2.903   0.641
   71   HG22  THR  70          1HG2      THR  70   8.432  -1.235   1.206
   72   HG23  THR  70          2HG2      THR  70   9.754  -1.912   0.254
   73    H    ASN  71           H        ASN  71   5.558   0.037  -2.396
   74    HA   ASN  71           HA       ASN  71   5.107   2.033  -0.407
   75    HB3  ASN  71           HB2      ASN  71   5.620   2.919  -2.515
   76   HD21  ASN  71          1HD2      ASN  71   3.723   0.082  -2.770
   77   HD22  ASN  71          2HD2      ASN  71   3.773  -0.053  -4.498
   78    H    GLU  72           H        GLU  72   3.472  -0.657  -1.041
   79    HA   GLU  72           HA       GLU  72   0.806   0.170  -1.038
   80    HB3  GLU  72           HB2      GLU  72   2.193  -2.128  -1.581
   81    HG3  GLU  72           HG2      GLU  72   0.725  -2.712   0.983
   82    H    CYS  73           H        CYS  73   3.033  -1.177   1.258
   83    HA   CYS  73           HA       CYS  73   1.245  -0.259   3.265
   84    HB3  CYS  73           HB2      CYS  73   2.623  -2.228   4.419
   85    H    ARG  74           H        ARG  74   3.639   1.113   2.034
   86    HA   ARG  74           HA       ARG  74   5.359   1.384   4.390
   87    HB3  ARG  74           HB2      ARG  74   6.422   3.088   2.570
   88    HG3  ARG  74           HG2      ARG  74   6.934   0.177   2.232
   89    HD3  ARG  74           2HD      ARG  74   8.182   2.150   1.067
   90    HE   ARG  74           HE       ARG  74   8.744   2.932   3.613
   91   HH11  ARG  74          1HH1      ARG  74  10.673   1.831   0.920
   92   HH12  ARG  74          2HH1      ARG  74  12.064   2.756   1.377
   93   HH21  ARG  74          1HH2      ARG  74  10.573   4.148   4.216
   94   HH22  ARG  74          2HH2      ARG  74  12.008   4.070   3.249
   95    H    THR  75           H        THR  75   3.320   3.238   2.244
   96    HA   THR  75           HA       THR  75   3.643   5.773   3.385
   97    HB   THR  75           HB       THR  75   1.142   4.668   2.090
   98    HG1  THR  75           1HG      THR  75   3.312   6.015   0.865
   99   HG21  THR  75          3HG2      THR  75   2.076   7.495   1.893
  100   HG22  THR  75          1HG2      THR  75   1.099   6.967   3.262
  101   HG23  THR  75          2HG2      THR  75   0.469   6.822   1.621
  102    H    TYR  76           H        TYR  76   1.281   3.229   4.100
  103    HA   TYR  76           HA       TYR  76  -0.220   2.951   5.784
  104    HB3  TYR  76           HB2      TYR  76   2.262   3.962   7.124
  105    HD1  TYR  76           1HD      TYR  76  -0.988   2.366   8.084
  106    HD2  TYR  76           2HD      TYR  76   2.281   4.818   9.265
  107    HE1  TYR  76           1HE      TYR  76  -2.032   2.687  10.287
  108    HE2  TYR  76           2HE      TYR  76   1.247   5.146  11.471
  109    HH   TYR  76           HH       TYR  76  -1.242   3.264  12.634
  110    H    ASP  77           H        ASP  77   1.148   5.773   7.397
  111    HA   ASP  77           HA       ASP  77  -1.361   6.921   7.881
  112    HB3  ASP  77           HB2      ASP  77   0.381   7.447   9.387
  113    H    ASN  78           H        ASN  78  -1.677   9.365   7.301
  114    HA   ASN  78           HA       ASN  78  -2.118   9.484   4.499
  115    HB3  ASN  78           HB2      ASN  78  -2.197  12.024   6.008
  116   HD21  ASN  78          1HD2      ASN  78  -4.631   9.655   5.027
  117   HD22  ASN  78          2HD2      ASN  78  -5.354  10.644   3.809