*HEADER    STRUCTURAL PROTEIN                      08-AUG-16   5LO3              
*TITLE     ENGINEERING PROTEIN STABILITY WITH ATOMIC PRECISION                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PPAOME;                                                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS;                           
*SOURCE   4 ORGANISM_TAXID: 1309                                                 
*KEYWDS    DESIGNED MINIPROTEIN CH-PI INTERACTIONS WEAK NON-COVALENT             
*KEYWDS   2 INTERACTIONS IN PROTIENS SOLUTION STRUCTURE PROLINE-TYROSINE         
*KEYWDS   3 INTERACTIONS, STRUCTURAL PROTEIN                                     
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    E.G.BAKER,K.L.HUDSON,C.WILLIAMS,G.G.BARTLETT,J.W.HEAL,R.B.SESSIONS,   
*AUTHOR   2 M.P.CRUMP,D.N.WOOLFSON                                               
*REVDAT   2   15-NOV-23 5LO3    1
*REVDAT   1   17-MAY-17 5LO3    0                                                      
# Restraints file 1: PACH_OMe_dihed_120516.tbl
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 ASSIGN  (segid "   A" and resid 4    and name N   ) (segid "   A" and resid 4    and name CA  )
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 ASSIGN  (segid "   A" and resid 6    and name C   ) (segid "   A" and resid 7    and name N   )
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 ASSIGN  (segid "   A" and resid 7    and name N   ) (segid "   A" and resid 7    and name CA  )
         (segid "   A" and resid 7    and name C   ) (segid "   A" and resid 8    and name N   )  1.00 155.00 25.00 2

 ASSIGN  (segid "   A" and resid 8    and name C   ) (segid "   A" and resid 9    and name N   )
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 ASSIGN  (segid "   A" and resid 9    and name N   ) (segid "   A" and resid 9    and name CA  )
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 ASSIGN  (segid "   A" and resid 9    and name C   ) (segid "   A" and resid 10   and name N   )
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! ASSIGN  (segid "   A" and resid 10   and name N   ) (segid "   A" and resid 10   and name CA  )
!         (segid "   A" and resid 10   and name C   ) (segid "   A" and resid 11   and name N   )  1.00 -24.29 25.71 2

! ASSIGN  (segid "   A" and resid 10   and name C   ) (segid "   A" and resid 11   and name N   )
!         (segid "   A" and resid 11   and name CA  ) (segid "   A" and resid 11   and name C   )  1.00 -64.32 25.68 2

 ASSIGN  (segid "   A" and resid 11   and name N   ) (segid "   A" and resid 11   and name CA  )
         (segid "   A" and resid 11   and name C   ) (segid "   A" and resid 12   and name N   )  1.00 -25.35 44.65 2

 ASSIGN  (segid "   A" and resid 11   and name C   ) (segid "   A" and resid 12   and name N   )
         (segid "   A" and resid 12   and name CA  ) (segid "   A" and resid 12   and name C   )  1.00 -89.75 30.25 2

 ASSIGN  (segid "   A" and resid 12   and name N   ) (segid "   A" and resid 12   and name CA  )
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 ASSIGN  (segid "   A" and resid 14   and name C   ) (segid "   A" and resid 15   and name N   )
         (segid "   A" and resid 15   and name CA  ) (segid "   A" and resid 15   and name C   )  1.00 -57.50 32.50 2

 ASSIGN  (segid "   A" and resid 15   and name N   ) (segid "   A" and resid 15   and name CA  )
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 ASSIGN  (segid "   A" and resid 15   and name C   ) (segid "   A" and resid 16   and name N   )
         (segid "   A" and resid 16   and name CA  ) (segid "   A" and resid 16   and name C   )  1.00 -67.07 22.93 2

 ASSIGN  (segid "   A" and resid 16   and name N   ) (segid "   A" and resid 16   and name CA  )
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 ASSIGN  (segid "   A" and resid 16   and name C   ) (segid "   A" and resid 17   and name N   )
         (segid "   A" and resid 17   and name CA  ) (segid "   A" and resid 17   and name C   )  1.00 -64.11 25.89 2

 ASSIGN  (segid "   A" and resid 17   and name N   ) (segid "   A" and resid 17   and name CA  )
         (segid "   A" and resid 17   and name C   ) (segid "   A" and resid 18   and name N   )  1.00 -40.29 29.71 2

 ASSIGN  (segid "   A" and resid 17   and name C   ) (segid "   A" and resid 18   and name N   )
         (segid "   A" and resid 18   and name CA  ) (segid "   A" and resid 18   and name C   )  1.00 -64.51 25.49 2

 ASSIGN  (segid "   A" and resid 18   and name N   ) (segid "   A" and resid 18   and name CA  )
         (segid "   A" and resid 18   and name C   ) (segid "   A" and resid 19   and name N   )  1.00 -35.71 34.29 2

 ASSIGN  (segid "   A" and resid 18   and name C   ) (segid "   A" and resid 19   and name N   )
         (segid "   A" and resid 19   and name CA  ) (segid "   A" and resid 19   and name C   )  1.00 -64.64 25.36 2

 ASSIGN  (segid "   A" and resid 19   and name N   ) (segid "   A" and resid 19   and name CA  )
         (segid "   A" and resid 19   and name C   ) (segid "   A" and resid 20   and name N   )  1.00 -44.39 25.61 2

 ASSIGN  (segid "   A" and resid 19   and name C   ) (segid "   A" and resid 20   and name N   )
         (segid "   A" and resid 20   and name CA  ) (segid "   A" and resid 20   and name C   )  1.00 -55.86 24.14 2

 ASSIGN  (segid "   A" and resid 20   and name N   ) (segid "   A" and resid 20   and name CA  )
         (segid "   A" and resid 20   and name C   ) (segid "   A" and resid 21   and name N   )  1.00 -44.93 25.07 2

 ASSIGN  (segid "   A" and resid 20   and name C   ) (segid "   A" and resid 21   and name N   )
         (segid "   A" and resid 21   and name CA  ) (segid "   A" and resid 21   and name C   )  1.00 -68.60 31.40 2

 ASSIGN  (segid "   A" and resid 21   and name N   ) (segid "   A" and resid 21   and name CA  )
         (segid "   A" and resid 21   and name C   ) (segid "   A" and resid 22   and name N   )  1.00 -31.60 38.40 2

 ASSIGN  (segid "   A" and resid 22   and name C   ) (segid "   A" and resid 23   and name N   )
         (segid "   A" and resid 23   and name CA  ) (segid "   A" and resid 23   and name C   )  1.00 -64.51 35.49 2

 ASSIGN  (segid "   A" and resid 23   and name N   ) (segid "   A" and resid 23   and name CA  )
         (segid "   A" and resid 23   and name C   ) (segid "   A" and resid 24   and name N   )  1.00 -47.09 22.91 2

 ASSIGN  (segid "   A" and resid 23   and name C   ) (segid "   A" and resid 24   and name N   )
         (segid "   A" and resid 24   and name CA  ) (segid "   A" and resid 24   and name C   )  1.00 -62.91 27.09 2

 ASSIGN  (segid "   A" and resid 24   and name N   ) (segid "   A" and resid 24   and name CA  )
         (segid "   A" and resid 24   and name C   ) (segid "   A" and resid 25   and name N   )  1.00 -35.30 34.70 2

 ASSIGN  (segid "   A" and resid 24   and name C   ) (segid "   A" and resid 25   and name N   )
         (segid "   A" and resid 25   and name CA  ) (segid "   A" and resid 25   and name C   )  1.00 -59.57 30.43 2

 ASSIGN  (segid "   A" and resid 25   and name N   ) (segid "   A" and resid 25   and name CA  )
         (segid "   A" and resid 25   and name C   ) (segid "   A" and resid 26   and name N   )  1.00 -43.17 26.83 2

 ASSIGN  (segid "   A" and resid 25   and name C   ) (segid "   A" and resid 26   and name N   )
         (segid "   A" and resid 26   and name CA  ) (segid "   A" and resid 26   and name C   )  1.00 -64.50 25.50 2

 ASSIGN  (segid "   A" and resid 26   and name N   ) (segid "   A" and resid 26   and name CA  )
         (segid "   A" and resid 26   and name C   ) (segid "   A" and resid 27   and name N   )  1.00 -43.86 26.14 2

 ASSIGN  (segid "   A" and resid 26   and name C   ) (segid "   A" and resid 27   and name N   )
         (segid "   A" and resid 27   and name CA  ) (segid "   A" and resid 27   and name C   )  1.00 -61.76 28.24 2

 ASSIGN  (segid "   A" and resid 27   and name N   ) (segid "   A" and resid 27   and name CA  )
         (segid "   A" and resid 27   and name C   ) (segid "   A" and resid 28   and name N   )  1.00 -42.00 28.00 2

 ASSIGN  (segid "   A" and resid 27   and name C   ) (segid "   A" and resid 28   and name N   )
         (segid "   A" and resid 28   and name CA  ) (segid "   A" and resid 28   and name C   )  1.00 -64.10 25.90 2

 ASSIGN  (segid "   A" and resid 28   and name N   ) (segid "   A" and resid 28   and name CA  )
         (segid "   A" and resid 28   and name C   ) (segid "   A" and resid 29   and name N   )  1.00 -37.75 32.25 2

 ASSIGN  (segid "   A" and resid 28   and name C   ) (segid "   A" and resid 29   and name N   )
         (segid "   A" and resid 29   and name CA  ) (segid "   A" and resid 29   and name C   )  1.00 -64.10 15.90 2

 ASSIGN  (segid "   A" and resid 29   and name N   ) (segid "   A" and resid 29   and name CA  )
         (segid "   A" and resid 29   and name C   ) (segid "   A" and resid 30   and name N   )  1.00 -44.58 25.42 2

 ASSIGN  (segid "   A" and resid 29   and name C   ) (segid "   A" and resid 30   and name N   )
         (segid "   A" and resid 30   and name CA  ) (segid "   A" and resid 30   and name C   )  1.00 -64.64 25.36 2

 ASSIGN  (segid "   A" and resid 30   and name N   ) (segid "   A" and resid 30   and name CA  )
         (segid "   A" and resid 30   and name C   ) (segid "   A" and resid 31   and name N   )  1.00 -44.45 25.55 2

 ASSIGN  (segid "   A" and resid 30   and name C   ) (segid "   A" and resid 31   and name N   )
         (segid "   A" and resid 31   and name CA  ) (segid "   A" and resid 31   and name C   )  1.00 -64.84 25.16 2

 ASSIGN  (segid "   A" and resid 31   and name N   ) (segid "   A" and resid 31   and name CA  )
         (segid "   A" and resid 31   and name C   ) (segid "   A" and resid 32   and name N   )  1.00 -44.61 25.39 2

 ASSIGN  (segid "   A" and resid 31   and name C   ) (segid "   A" and resid 32   and name N   )
         (segid "   A" and resid 32   and name CA  ) (segid "   A" and resid 32   and name C   )  1.00 -61.33 28.67 2

 ASSIGN  (segid "   A" and resid 32   and name N   ) (segid "   A" and resid 32   and name CA  )
         (segid "   A" and resid 32   and name C   ) (segid "   A" and resid 33   and name N   )  1.00 -44.41 25.59 2

# Restraints file 2: unambig.tbl








assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   22 and name   HN) 2.361 0.697 0.697 weight 1.000 ! spec=Expt_22, no=1, id=0, vol=1.823169e+07
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   23 and name   HA) 2.501 0.782 0.782 weight 1.000 ! spec=Expt_22, no=3, id=2, vol=1.292961e+07
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   23 and name  HB1) 2.580 0.832 0.832 weight 1.000 ! spec=Expt_22, no=5, id=3, vol=1.071388e+07
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   22 and name  HB2) 2.275 0.647 0.647 weight 1.000 ! spec=Expt_22, no=6, id=4, vol=2.278710e+07
    or (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   22 and name  HB1)
    or (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   22 and name  HB3)
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB2) 2.042 0.521 0.521 weight 1.000 ! spec=Expt_22, no=8, id=6, vol=4.358110e+07
    or (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB1)
    or (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name  HB3)
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   22 and name   HA) 2.344 0.687 0.687 weight 1.000 ! spec=Expt_22, no=9, id=7, vol=1.908514e+07
assign (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   25 and name   HN) 2.441 0.745 0.745 weight 1.000 ! spec=Expt_22, no=13, id=11, vol=1.493015e+07
assign (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   25 and name   HA) 2.407 0.724 0.724 weight 1.000 ! spec=Expt_22, no=20, id=17, vol=1.624898e+07
assign (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   25 and name  HB2) 2.029 0.515 0.515 weight 1.000 ! spec=Expt_22, no=21, id=18, vol=4.526596e+07
    or (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   25 and name  HB1)
    or (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   25 and name  HB3)
assign (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   26 and name  HG1) 2.227 0.620 0.620 weight 1.000 ! spec=Expt_22, no=24, id=21, vol=2.592326e+07
assign (segid "   A" and resid   27 and name  HB2) (segid "   A" and resid   24 and name   HA) 2.671 0.892 0.892 weight 1.000 ! spec=Expt_22, no=40, id=29, vol=8.708534e+06
assign (segid "   A" and resid    9 and name   HN) (segid "   A" and resid    8 and name   HA) 2.082 0.542 0.542 weight 1.000 ! spec=Expt_22, no=46, id=34, vol=3.885273e+07
assign (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   28 and name HE22) 1.670 0.349 0.349 weight 1.000 ! spec=Expt_22, no=48, id=36, vol=1.458726e+08
assign (segid "   A" and resid   11 and name HD22) (segid "   A" and resid   11 and name HD21) 1.659 0.344 0.344 weight 1.000 ! spec=Expt_22, no=49, id=37, vol=1.518495e+08
assign (segid "   A" and resid   21 and name HE21) (segid "   A" and resid   21 and name HE22) 1.681 0.353 0.353 weight 1.000 ! spec=Expt_22, no=50, id=38, vol=1.400369e+08
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name   HA) 2.528 0.799 0.799 weight 1.000 ! spec=Expt_22, no=53, id=41, vol=1.212150e+07
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name HG22) 2.106 0.554 0.554 weight 1.000 ! spec=Expt_22, no=59, id=46, vol=3.623587e+07
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name HG23)
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name HG21)
assign (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   29 and name  HB2) 2.851 0.751 0.751 weight 1.000 ! spec=Expt_22, no=62, id=48, vol=1.459816e+07
assign (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   29 and name  HB1) 2.851 0.691 0.691 weight 1.000 ! spec=Expt_22, no=63, id=49, vol=1.873503e+07
assign (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   29 and name   HA) 2.383 0.710 0.710 weight 1.000 ! spec=Expt_22, no=64, id=50, vol=1.728089e+07
assign (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   29 and name   HN) 2.455 0.753 0.753 weight 1.000 ! spec=Expt_22, no=65, id=51, vol=1.444144e+07
assign (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   30 and name   HN) 2.423 0.734 0.734 weight 1.000 ! spec=Expt_22, no=67, id=53, vol=1.561141e+07
assign (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   28 and name  HG1) 2.835 0.868 0.868 weight 1.000 ! spec=Expt_22, no=70, id=56, vol=9.444188e+06
assign (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   28 and name HE21) 3.011 1.133 1.133 weight 1.000 ! spec=Expt_22, no=72, id=58, vol=4.241338e+06
assign (segid "   A" and resid   11 and name HD22) (segid "   A" and resid   11 and name  HB2) 2.324 0.675 0.675 weight 1.000 ! spec=Expt_22, no=75, id=60, vol=2.008278e+07
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   31 and name   HN) 2.733 0.934 0.934 weight 1.000 ! spec=Expt_22, no=85, id=69, vol=7.586224e+06
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   30 and name  HB2) 2.587 0.837 0.837 weight 1.000 ! spec=Expt_22, no=86, id=70, vol=1.054435e+07
assign (segid "   A" and resid   32 and name   HN) (segid "   A" and resid   31 and name   HN) 2.517 0.792 0.792 weight 1.000 ! spec=Expt_22, no=88, id=72, vol=1.243360e+07
assign (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name  HB1) 2.531 0.801 0.801 weight 1.000 ! spec=Expt_22, no=90, id=74, vol=1.202860e+07
assign (segid "   A" and resid   33 and name   HN) (segid "   A" and resid   32 and name   HN) 2.440 0.744 0.744 weight 1.000 ! spec=Expt_22, no=94, id=78, vol=1.497070e+07
assign (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   20 and name   HA) 2.438 0.743 0.743 weight 1.000 ! spec=Expt_22, no=105, id=86, vol=1.506316e+07
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name   HA)
assign (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   20 and name  HB1) 2.246 0.631 0.631 weight 1.000 ! spec=Expt_22, no=107, id=88, vol=2.463658e+07
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HB1)
assign (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HB1) 2.336 0.682 0.682 weight 1.000 ! spec=Expt_22, no=108, id=89, vol=1.946494e+07
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HB1) 
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   18 and name   HN) 2.361 0.697 0.697 weight 1.000 ! spec=Expt_22, no=115, id=95, vol=1.825812e+07
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   17 and name   HN) 2.359 0.695 0.695 weight 1.000 ! spec=Expt_22, no=116, id=96, vol=1.836779e+07
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   19 and name  HB2) 2.359 0.696 0.696 weight 1.000 ! spec=Expt_22, no=119, id=99, vol=1.833882e+07
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name  HB2) 1.995 0.498 0.498 weight 1.000 ! spec=Expt_22, no=120, id=100, vol=5.014859e+07
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name  HB1)
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name  HB3)
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   19 and name  HB1) 2.380 0.708 0.708 weight 1.000 ! spec=Expt_22, no=121, id=101, vol=1.740813e+07
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   18 and name   HA) 2.304 0.664 0.664 weight 1.000 ! spec=Expt_22, no=123, id=103, vol=2.112175e+07
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name   HN) 2.623 0.860 0.860 weight 1.000 ! spec=Expt_22, no=126, id=105, vol=9.708688e+06
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   15 and name   HN) 2.486 0.772 0.772 weight 1.000 ! spec=Expt_22, no=127, id=106, vol=1.340466e+07
assign (segid "   A" and resid    9 and name  HA1) (segid "   A" and resid    9 and name   HN) 2.464 0.759 0.759 weight 1.000 ! spec=Expt_22, no=128, id=107, vol=1.413375e+07
assign (segid "   A" and resid    9 and name  HA2) (segid "   A" and resid   10 and name   HN) 2.582 0.834 0.834 weight 1.000 ! spec=Expt_22, no=131, id=110, vol=1.066020e+07
assign (segid "   A" and resid   10 and name   HN) (segid "   A" and resid   10 and name  HB2) 2.821 0.794 0.794 weight 1.000 ! spec=Expt_22, no=132, id=111, vol=1.232185e+07
assign (segid "   A" and resid   10 and name   HN) (segid "   A" and resid   10 and name  HB1) 2.646 0.875 0.875 weight 1.000 ! spec=Expt_22, no=135, id=114, vol=9.203640e+06
assign (segid "   A" and resid    9 and name  HA1) (segid "   A" and resid   10 and name   HN) 2.456 0.754 0.754 weight 1.000 ! spec=Expt_22, no=138, id=117, vol=1.441525e+07
assign (segid "   A" and resid    9 and name  HA2) (segid "   A" and resid    9 and name   HN) 2.412 0.727 0.727 weight 1.000 ! spec=Expt_22, no=139, id=118, vol=1.604884e+07
assign (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   27 and name  HD1) 2.786 0.970 0.970 weight 1.000 ! spec=Expt_22, no=145, id=122, vol=6.758284e+06
    or (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   27 and name  HD2)
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   28 and name   HN) 2.552 0.814 0.814 weight 1.000 ! spec=Expt_22, no=149, id=125, vol=1.144563e+07
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HB1) 2.026 0.513 0.513 weight 1.000 ! spec=Expt_22, no=158, id=134, vol=4.565744e+07
    or (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    7 and name   HN) 2.005 0.503 0.503 weight 1.000 ! spec=Expt_22, no=165, id=141, vol=4.862643e+07
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   22 and name   HN) 3.152 1.242 1.242 weight 1.000 ! spec=Expt_22, no=176, id=150, vol=3.223057e+06
assign (segid "   A" and resid   11 and name   HN) (segid "   A" and resid   11 and name   HA) 2.520 0.794 0.794 weight 1.000 ! spec=Expt_22, no=180, id=154, vol=1.235944e+07
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name   HA) 2.383 0.710 0.710 weight 1.000 ! spec=Expt_22, no=188, id=160, vol=1.727766e+07
assign (segid "   A" and resid   32 and name   HN) (segid "   A" and resid   32 and name  HB1) 1.979 0.490 0.490 weight 1.000 ! spec=Expt_22, no=189, id=161, vol=5.260173e+07
    or (segid "   A" and resid   32 and name   HN) (segid "   A" and resid   32 and name  HB3)
    or (segid "   A" and resid   32 and name   HN) (segid "   A" and resid   32 and name  HB2)
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    4 and name  HB2) 2.466 0.760 0.760 weight 1.000 ! spec=Expt_22, no=193, id=165, vol=1.404233e+07
assign (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   24 and name HD13) 2.868 0.762 0.762 weight 1.000 ! spec=Expt_22, no=194, id=166, vol=1.397800e+07
    or (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   24 and name HD12)
    or (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   24 and name HD11)
assign (segid "   A" and resid    1 and name  HD2) (segid "   A" and resid    1 and name  HD1) 1.878 0.441 0.441 weight 1.000 ! spec=Expt_22, no=195, id=167, vol=7.213032e+07
assign (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   13 and name   HB) 3.009 0.726 0.726 weight 1.000 ! spec=Expt_22, no=197, id=169, vol=1.616932e+07
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   13 and name   HB) 2.566 0.823 0.823 weight 1.000 ! spec=Expt_22, no=198, id=170, vol=1.108115e+07
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   13 and name   HA) 2.062 0.532 0.532 weight 1.000 ! spec=Expt_22, no=199, id=171, vol=4.111098e+07
assign (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   13 and name   HA) 2.809 0.667 0.667 weight 1.000 ! spec=Expt_22, no=200, id=172, vol=2.084034e+07
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   14 and name  HG1) 2.587 0.837 0.837 weight 1.000 ! spec=Expt_22, no=205, id=177, vol=1.054581e+07
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name HD12) 2.116 0.560 0.560 weight 1.000 ! spec=Expt_22, no=207, id=179, vol=3.521452e+07
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name HD13)
assign (segid "   A" and resid   13 and name HG22) (segid "   A" and resid   13 and name   HA) 2.144 0.575 0.575 weight 1.000 ! spec=Expt_22, no=211, id=183, vol=3.251483e+07
    or (segid "   A" and resid   13 and name HG23) (segid "   A" and resid   13 and name   HA)
    or (segid "   A" and resid   13 and name HG21) (segid "   A" and resid   13 and name   HA)
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   14 and name  HG2) 2.595 0.842 0.842 weight 1.000 ! spec=Expt_22, no=212, id=184, vol=1.035712e+07
assign (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   14 and name  HG2) 2.593 0.840 0.840 weight 1.000 ! spec=Expt_22, no=214, id=185, vol=1.040584e+07
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    8 and name  HD2) 2.173 0.590 0.590 weight 1.000 ! spec=Expt_22, no=215, id=186, vol=3.001964e+07
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    8 and name  HD1) 2.269 0.643 0.643 weight 1.000 ! spec=Expt_22, no=216, id=187, vol=2.319817e+07
assign (segid "   A" and resid    8 and name  HD2) (segid "   A" and resid    8 and name  HD1) 2.049 0.525 0.525 weight 1.000 ! spec=Expt_22, no=217, id=188, vol=4.275673e+07
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name   HA) 2.042 0.521 0.521 weight 1.000 ! spec=Expt_22, no=222, id=193, vol=4.364516e+07
assign (segid "   A" and resid    3 and name   HA) (segid "   A" and resid    4 and name   HN) 2.822 0.462 0.462 weight 1.000 ! spec=Expt_22, no=227, id=198, vol=6.267754e+07
assign (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    6 and name   HN) 2.860 0.639 0.839 weight 1.000 ! spec=Expt_22, no=229, id=200, vol=2.371327e+07
assign (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   27 and name   HA) 2.740 0.938 0.938 weight 1.000 ! spec=Expt_22, no=233, id=204, vol=7.474400e+06
assign (segid "   A" and resid   27 and name   HA) (segid "   A" and resid   27 and name  HB2) 2.488 0.774 0.774 weight 1.000 ! spec=Expt_22, no=234, id=205, vol=1.332586e+07
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name   HB) 2.876 0.648 0.648 weight 1.000 ! spec=Expt_22, no=240, id=210, vol=2.273917e+07
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name   HA) 2.602 0.847 0.847 weight 1.000 ! spec=Expt_22, no=241, id=211, vol=1.017990e+07
assign (segid "   A" and resid    2 and name   HA) (segid "   A" and resid    3 and name   HN) 1.976 0.488 0.488 weight 1.000 ! spec=Expt_22, no=242, id=212, vol=5.315117e+07
assign (segid "   A" and resid    3 and name   HA) (segid "   A" and resid    3 and name   HB) 2.195 0.602 0.602 weight 1.000 ! spec=Expt_22, no=244, id=214, vol=2.830707e+07
assign (segid "   A" and resid    7 and name  HB2) (segid "   A" and resid    7 and name   HN) 2.584 0.835 0.835 weight 1.000 ! spec=Expt_22, no=250, id=218, vol=1.061362e+07
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    7 and name   HN) 2.586 0.836 0.836 weight 1.000 ! spec=Expt_22, no=251, id=219, vol=1.056288e+07
assign (segid "   A" and resid   13 and name   HA) (segid "   A" and resid   13 and name   HB) 2.592 0.840 0.840 weight 1.000 ! spec=Expt_22, no=264, id=230, vol=1.042857e+07
assign (segid "   A" and resid   14 and name  HG2) (segid "   A" and resid   14 and name  HG1) 1.994 0.497 0.497 weight 1.000 ! spec=Expt_22, no=271, id=237, vol=5.028813e+07
assign (segid "   A" and resid   16 and name  HB1) (segid "   A" and resid   16 and name  HB2) 2.135 0.570 0.570 weight 1.000 ! spec=Expt_22, no=275, id=241, vol=3.336706e+07
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name   HA) 2.590 0.839 0.839 weight 1.000 ! spec=Expt_22, no=283, id=249, vol=1.046951e+07
assign (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name   HA) 2.674 0.894 0.894 weight 1.000 ! spec=Expt_22, no=284, id=250, vol=8.644802e+06
assign (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   24 and name  HB2) 2.468 0.761 0.761 weight 1.000 ! spec=Expt_22, no=296, id=262, vol=1.399091e+07
assign (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD21) 2.227 0.620 0.620 weight 1.000 ! spec=Expt_22, no=301, id=267, vol=2.590230e+07
    or (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name  HB2) 2.564 0.822 0.822 weight 1.000 ! spec=Expt_22, no=303, id=269, vol=1.112973e+07
assign (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD21) 2.303 0.663 0.663 weight 1.000 ! spec=Expt_22, no=304, id=270, vol=2.117614e+07
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD13) 2.136 0.570 0.570 weight 1.000 ! spec=Expt_22, no=305, id=271, vol=3.326898e+07
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD12)
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD11)
assign (segid "   A" and resid   24 and name  HB1) (segid "   A" and resid   24 and name   HA) 3.271 1.337 1.337 weight 1.000 ! spec=Expt_22, no=308, id=273, vol=2.582588e+06
assign (segid "   A" and resid   26 and name  HB1) (segid "   A" and resid   26 and name   HN) 2.898 0.719 0.719 weight 1.000 ! spec=Expt_22, no=323, id=286, vol=1.661742e+07
assign (segid "   A" and resid   26 and name  HB2) (segid "   A" and resid   26 and name   HN) 2.875 0.705 0.705 weight 1.000 ! spec=Expt_22, no=325, id=287, vol=1.759831e+07
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   30 and name   HA) 2.518 0.793 0.793 weight 1.000 ! spec=Expt_22, no=328, id=290, vol=1.240628e+07
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   29 and name  HB1) 2.664 0.887 0.887 weight 1.000 ! spec=Expt_22, no=332, id=293, vol=8.854026e+06
assign (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name   HA) 2.654 0.881 0.881 weight 1.000 ! spec=Expt_22, no=335, id=296, vol=9.044515e+06
assign (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   30 and name  HB2) 2.987 1.115 1.115 weight 1.000 ! spec=Expt_22, no=336, id=297, vol=4.449740e+06
assign (segid "   A" and resid    1 and name  HG2) (segid "   A" and resid    1 and name  HD2) 2.722 0.926 0.926 weight 1.000 ! spec=Expt_22, no=341, id=301, vol=7.777498e+06
assign (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid    1 and name   HA) 2.471 0.763 0.763 weight 1.000 ! spec=Expt_22, no=343, id=302, vol=1.387790e+07
assign (segid "   A" and resid    1 and name  HG1) (segid "   A" and resid    1 and name  HD1) 2.618 0.857 0.857 weight 1.000 ! spec=Expt_22, no=344, id=303, vol=9.810975e+06
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    4 and name   HA) 2.583 0.834 0.834 weight 1.000 ! spec=Expt_22, no=356, id=313, vol=1.065674e+07
assign (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name  HB2) 2.444 0.747 0.747 weight 1.000 ! spec=Expt_22, no=370, id=327, vol=1.482511e+07
assign (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid    5 and name  HG2) 2.923 1.068 1.068 weight 1.000 ! spec=Expt_22, no=387, id=339, vol=5.072550e+06
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid    5 and name  HG2)
assign (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid    4 and name   HA) 2.719 0.924 0.924 weight 1.000 ! spec=Expt_22, no=396, id=346, vol=7.829056e+06
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid    4 and name   HA)
assign (segid "   A" and resid    2 and name  HD2) (segid "   A" and resid    2 and name  HD1) 2.056 0.529 0.529 weight 1.000 ! spec=Expt_22, no=404, id=351, vol=4.180406e+07
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name   HA) 2.535 0.803 0.803 weight 1.000 ! spec=Expt_22, no=407, id=354, vol=1.192329e+07
assign (segid "   A" and resid   10 and name   HA) (segid "   A" and resid   11 and name   HN) 2.576 0.830 0.830 weight 1.000 ! spec=Expt_22, no=409, id=356, vol=1.081589e+07
assign (segid "   A" and resid    5 and name  HD2) (segid "   A" and resid    5 and name  HG2) 2.535 0.803 0.803 weight 1.000 ! spec=Expt_22, no=418, id=364, vol=1.192108e+07
assign (segid "   A" and resid    5 and name  HD1) (segid "   A" and resid    5 and name  HG2) 2.403 0.722 0.722 weight 1.000 ! spec=Expt_22, no=420, id=366, vol=1.642244e+07
assign (segid "   A" and resid   34 and name  HB1) (segid "   A" and resid   31 and name   HA) 2.830 1.001 1.001 weight 1.000 ! spec=Expt_22, no=423, id=369, vol=6.159624e+06
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name  HB2) 2.625 0.861 0.861 weight 1.000 ! spec=Expt_22, no=424, id=370, vol=9.663196e+06
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   24 and name  HB2) 2.578 0.831 0.831 weight 1.000 ! spec=Expt_22, no=425, id=371, vol=1.077480e+07
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   21 and name  HB1) 2.357 0.694 0.694 weight 1.000 ! spec=Expt_22, no=426, id=372, vol=1.846138e+07
assign (segid "   A" and resid    8 and name   HA) (segid "   A" and resid    8 and name  HB1) 2.386 0.712 0.712 weight 1.000 ! spec=Expt_22, no=432, id=378, vol=1.711479e+07
assign (segid "   A" and resid    4 and name  HB2) (segid "   A" and resid    4 and name  HD2) 2.824 0.796 0.796 weight 1.000 ! spec=Expt_22, no=439, id=383, vol=1.224172e+07
assign (segid "   A" and resid   21 and name  HG2) (segid "   A" and resid   21 and name   HN) 2.338 0.683 0.683 weight 1.000 ! spec=Expt_22, no=451, id=391, vol=1.934803e+07
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   21 and name  HB2) 2.528 0.799 0.799 weight 1.000 ! spec=Expt_22, no=454, id=394, vol=1.210436e+07
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   21 and name   HN) 2.513 0.789 0.789 weight 1.000 ! spec=Expt_22, no=457, id=397, vol=1.255654e+07
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   18 and name   HA) 2.757 0.950 0.950 weight 1.000 ! spec=Expt_22, no=462, id=401, vol=7.206232e+06
assign (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid    7 and name   HN) 3.331 1.039 1.039 weight 1.000 ! spec=Expt_22, no=464, id=403, vol=1.532648e+07
assign (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name   HN) 2.866 0.700 0.700 weight 1.000 ! spec=Expt_22, no=467, id=405, vol=1.802834e+07
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name   HN) 2.406 0.724 0.724 weight 1.000 ! spec=Expt_22, no=468, id=406, vol=1.629969e+07
assign (segid "   A" and resid   18 and name  HB2) (segid "   A" and resid   19 and name   HN) 2.297 0.659 0.659 weight 1.000 ! spec=Expt_22, no=469, id=407, vol=2.153702e+07
    or (segid "   A" and resid   18 and name  HB1) (segid "   A" and resid   19 and name   HN)
    or (segid "   A" and resid   18 and name  HB3) (segid "   A" and resid   19 and name   HN)
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   16 and name  HB1) 2.812 0.727 0.727 weight 1.000 ! spec=Expt_22, no=471, id=409, vol=1.606646e+07
assign (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   24 and name  HB2) 2.628 0.863 0.863 weight 1.000 ! spec=Expt_22, no=473, id=411, vol=9.598353e+06
assign (segid "   A" and resid   13 and name HG22) (segid "   A" and resid   13 and name   HB) 2.141 0.573 0.573 weight 1.000 ! spec=Expt_22, no=475, id=413, vol=3.283340e+07
    or (segid "   A" and resid   13 and name HG23) (segid "   A" and resid   13 and name   HB)
    or (segid "   A" and resid   13 and name HG21) (segid "   A" and resid   13 and name   HB)
assign (segid "   A" and resid    5 and name   HA) (segid "   A" and resid    5 and name  HB2) 2.531 0.801 0.801 weight 1.000 ! spec=Expt_22, no=478, id=416, vol=1.203103e+07
assign (segid "   A" and resid    2 and name   HA) (segid "   A" and resid    2 and name  HB1) 2.341 0.685 0.685 weight 1.000 ! spec=Expt_22, no=479, id=417, vol=1.922653e+07
assign (segid "   A" and resid   10 and name  HB1) (segid "   A" and resid   10 and name   HA) 2.069 0.535 0.535 weight 1.000 ! spec=Expt_22, no=482, id=420, vol=4.035732e+07
assign (segid "   A" and resid    2 and name  HB2) (segid "   A" and resid    2 and name  HB1) 2.026 0.513 0.513 weight 1.000 ! spec=Expt_22, no=501, id=435, vol=4.575188e+07
assign (segid "   A" and resid    5 and name  HB1) (segid "   A" and resid    5 and name  HB2) 2.115 0.559 0.559 weight 1.000 ! spec=Expt_22, no=502, id=436, vol=3.534363e+07
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   15 and name  HB2) 1.905 0.453 0.453 weight 1.000 ! spec=Expt_22, no=506, id=440, vol=6.625315e+07
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   15 and name  HG2) 1.959 0.480 0.480 weight 1.000 ! spec=Expt_22, no=508, id=442, vol=5.595647e+07
assign (segid "   A" and resid   10 and name  HB2) (segid "   A" and resid   10 and name  HB1) 1.738 0.378 0.378 weight 1.000 ! spec=Expt_22, no=510, id=444, vol=1.146038e+08
assign (segid "   A" and resid   31 and name  HB1) (segid "   A" and resid   31 and name  HB2) 2.176 0.592 0.592 weight 1.000 ! spec=Expt_22, no=512, id=445, vol=2.977850e+07
assign (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD21) 2.356 0.694 0.694 weight 1.000 ! spec=Expt_22, no=514, id=447, vol=1.846723e+07
    or (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD23)
assign (segid "   A" and resid   24 and name HD21) (segid "   A" and resid   24 and name  HB1) 2.046 0.523 0.523 weight 1.000 ! spec=Expt_22, no=519, id=451, vol=4.310683e+07
    or (segid "   A" and resid   24 and name HD22) (segid "   A" and resid   24 and name  HB1)
    or (segid "   A" and resid   24 and name HD23) (segid "   A" and resid   24 and name  HB1)
assign (segid "   A" and resid   22 and name  HB2) (segid "   A" and resid   22 and name   HA) 1.871 0.438 0.438 weight 1.000 ! spec=Expt_22, no=524, id=456, vol=7.366808e+07
    or (segid "   A" and resid   22 and name  HB1) (segid "   A" and resid   22 and name   HA)
    or (segid "   A" and resid   22 and name  HB3) (segid "   A" and resid   22 and name   HA)
assign (segid "   A" and resid   25 and name  HB2) (segid "   A" and resid   25 and name   HA) 1.865 0.435 0.435 weight 1.000 ! spec=Expt_22, no=527, id=458, vol=7.513183e+07
    or (segid "   A" and resid   25 and name  HB1) (segid "   A" and resid   25 and name   HA)
    or (segid "   A" and resid   25 and name  HB3) (segid "   A" and resid   25 and name   HA)
assign (segid "   A" and resid   16 and name   HA) (segid "   A" and resid   19 and name  HB1) 2.395 0.717 0.717 weight 1.000 ! spec=Expt_22, no=534, id=462, vol=1.676430e+07
assign (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   22 and name   HN) 2.861 1.023 1.023 weight 1.000 ! spec=Expt_22, no=547, id=474, vol=5.759732e+06
assign (segid "   A" and resid   21 and name  HB1) (segid "   A" and resid   22 and name   HN) 2.987 1.115 1.115 weight 1.000 ! spec=Expt_22, no=548, id=475, vol=4.453446e+06
assign (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   24 and name   HA) 2.480 0.769 0.769 weight 1.000 ! spec=Expt_22, no=554, id=479, vol=1.357367e+07
assign (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   23 and name  HB2) 2.675 0.895 0.895 weight 1.000 ! spec=Expt_22, no=558, id=482, vol=8.620150e+06
assign (segid "   A" and resid    4 and name   HA) (segid "   A" and resid    4 and name  HB2) 2.644 0.874 0.874 weight 1.000 ! spec=Expt_22, no=559, id=483, vol=9.263334e+06
assign (segid "   A" and resid    5 and name  HD2) (segid "   A" and resid    5 and name  HG1) 2.609 0.851 0.851 weight 1.000 ! spec=Expt_22, no=561, id=485, vol=1.001668e+07
assign (segid "   A" and resid    5 and name  HB1) (segid "   A" and resid    5 and name   HA) 2.628 0.863 0.863 weight 1.000 ! spec=Expt_22, no=567, id=488, vol=9.607092e+06
assign (segid "   A" and resid   15 and name  HG2) (segid "   A" and resid   15 and name   HA) 2.849 0.812 0.812 weight 1.000 ! spec=Expt_22, no=568, id=489, vol=1.153516e+07
assign (segid "   A" and resid    8 and name   HA) (segid "   A" and resid    8 and name  HB2) 2.560 0.819 0.819 weight 1.000 ! spec=Expt_22, no=576, id=496, vol=1.123537e+07
assign (segid "   A" and resid   34 and name   HA) (segid "   A" and resid   34 and name  HB2) 2.430 0.738 0.738 weight 1.000 ! spec=Expt_22, no=578, id=498, vol=1.535335e+07
assign (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   15 and name   HN) 2.823 0.996 0.996 weight 1.000 ! spec=Expt_22, no=582, id=502, vol=6.245057e+06
assign (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   24 and name   HA) 2.611 0.852 0.852 weight 1.000 ! spec=Expt_22, no=583, id=503, vol=9.972255e+06
assign (segid "   A" and resid    5 and name  HD1) (segid "   A" and resid    5 and name  HD2) 1.859 0.432 0.432 weight 1.000 ! spec=Expt_22, no=589, id=509, vol=7.656587e+07
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid    8 and name  HG2) 2.813 0.728 0.728 weight 1.000 ! spec=Expt_22, no=613, id=532, vol=1.599679e+07
assign (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   28 and name  HG1) 1.860 0.432 0.432 weight 1.000 ! spec=Expt_22, no=623, id=540, vol=7.647008e+07
assign (segid "   A" and resid   23 and name  HB1) (segid "   A" and resid   23 and name  HB2) 2.186 0.597 0.597 weight 1.000 ! spec=Expt_22, no=625, id=542, vol=2.896388e+07
assign (segid "   A" and resid   30 and name  HB2) (segid "   A" and resid   30 and name  HB1) 2.165 0.586 0.586 weight 1.000 ! spec=Expt_22, no=627, id=544, vol=3.066397e+07
assign (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid    8 and name  HB1) 2.144 0.575 0.575 weight 1.000 ! spec=Expt_22, no=628, id=545, vol=3.256518e+07
assign (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   28 and name   HN) 2.754 0.948 0.948 weight 1.000 ! spec=Expt_22, no=632, id=549, vol=7.251344e+06
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    5 and name  HB1) 2.942 1.082 1.082 weight 1.000 ! spec=Expt_22, no=633, id=550, vol=4.875314e+06
assign (segid "   A" and resid    4 and name   HA) (segid "   A" and resid    4 and name  HD2) 2.833 0.934 0.934 weight 1.000 ! spec=Expt_22, no=635, id=552, vol=7.587428e+06
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    2 and name  HB2) 2.896 1.048 1.048 weight 1.000 ! spec=Expt_22, no=636, id=553, vol=5.358644e+06
assign (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   31 and name  HB2) 2.414 0.728 0.728 weight 1.000 ! spec=Expt_22, no=642, id=557, vol=1.599542e+07
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   31 and name  HB2)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   31 and name  HB2)
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid   27 and name  HE1) 3.087 0.971 0.971 weight 1.000 ! spec=Expt_22, no=647, id=562, vol=6.740242e+06
    or (segid "   A" and resid    4 and name   HN) (segid "   A" and resid   27 and name  HE2)
assign (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid    4 and name  HD2) 3.094 0.897 0.897 weight 1.000 ! spec=Expt_22, no=653, id=566, vol=3.600609e+06
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid    4 and name  HD2)
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   21 and name   HN) 2.665 0.888 0.888 weight 1.000 ! spec=Expt_22, no=655, id=568, vol=8.824045e+06
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    7 and name  HD1) 3.337 0.937 0.937 weight 1.000 ! spec=Expt_23, no=14, id=583, vol=1.203066e+07
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    7 and name  HD2) 4.000 1.051 1.051 weight 1.000 ! spec=Expt_23, no=16, id=584, vol=8.514890e+06
assign (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   25 and name   HN) 2.543 0.808 0.808 weight 1.000 ! spec=Expt_23, no=25, id=587, vol=1.870763e+07
assign (segid "   A" and resid   30 and name  HB1) (segid "   A" and resid   30 and name   HN) 2.807 0.985 0.985 weight 1.000 ! spec=Expt_23, no=33, id=594, vol=1.034789e+07
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   29 and name  HB2) 2.881 1.037 1.037 weight 1.000 ! spec=Expt_23, no=37, id=597, vol=8.856884e+06
assign (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   31 and name   HN) 2.907 1.056 1.056 weight 1.000 ! spec=Expt_23, no=43, id=601, vol=8.395097e+06
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   31 and name   HN)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   31 and name   HN)
assign (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name HD13) 2.891 1.045 1.045 weight 1.000 ! spec=Expt_23, no=44, id=602, vol=8.668807e+06
    or (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name HD12)
    or (segid "   A" and resid   31 and name   HN) (segid "   A" and resid   31 and name HD11)
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name   HA) 2.534 0.802 0.802 weight 1.000 ! spec=Expt_23, no=50, id=608, vol=1.913100e+07
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name   HA) 2.893 0.548 0.548 weight 1.000 ! spec=Expt_23, no=53, id=610, vol=6.020927e+07
assign (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name HG22) 2.819 0.857 0.857 weight 1.000 ! spec=Expt_23, no=63, id=619, vol=1.568359e+07
    or (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name HG23)
    or (segid "   A" and resid    3 and name   HN) (segid "   A" and resid    3 and name HG21)
assign (segid "   A" and resid    3 and name   HA) (segid "   A" and resid    3 and name HG22) 2.097 0.550 0.550 weight 1.000 ! spec=Expt_23, no=66, id=622, vol=5.945418e+07
    or (segid "   A" and resid    3 and name   HA) (segid "   A" and resid    3 and name HG23)
    or (segid "   A" and resid    3 and name   HA) (segid "   A" and resid    3 and name HG21)
assign (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    6 and name HG22) 2.091 0.547 0.547 weight 1.000 ! spec=Expt_23, no=86, id=641, vol=6.051080e+07
    or (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    6 and name HG21)
    or (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    6 and name HG23)
assign (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    6 and name HG22) 2.206 0.609 0.609 weight 1.000 ! spec=Expt_23, no=87, id=642, vol=4.387674e+07
    or (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    6 and name HG21)
    or (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    6 and name HG23)
assign (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    6 and name   HB) 2.495 0.778 0.778 weight 1.000 ! spec=Expt_23, no=89, id=644, vol=2.098520e+07
assign (segid "   A" and resid    6 and name   HA) (segid "   A" and resid    6 and name   HN) 2.915 1.062 1.062 weight 1.000 ! spec=Expt_23, no=90, id=645, vol=8.243898e+06
assign (segid "   A" and resid   16 and name   HA) (segid "   A" and resid   16 and name   HN) 2.486 0.773 0.773 weight 1.000 ! spec=Expt_23, no=93, id=647, vol=2.142510e+07
assign (segid "   A" and resid   14 and name  HD1) (segid "   A" and resid   14 and name  HG1) 2.786 0.970 0.970 weight 1.000 ! spec=Expt_23, no=124, id=676, vol=1.081570e+07
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   13 and name HG22) 2.727 0.929 0.929 weight 1.000 ! spec=Expt_23, no=127, id=679, vol=1.231453e+07
    or (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   13 and name HG23)
    or (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   13 and name HG21)
assign (segid "   A" and resid   13 and name HG22) (segid "   A" and resid   14 and name  HD1) 2.667 0.889 0.889 weight 1.000 ! spec=Expt_23, no=128, id=680, vol=1.406416e+07
    or (segid "   A" and resid   13 and name HG23) (segid "   A" and resid   14 and name  HD1)
    or (segid "   A" and resid   13 and name HG21) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   15 and name   HN) 3.346 1.399 1.399 weight 1.000 ! spec=Expt_23, no=142, id=693, vol=3.607077e+06
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name  HD1) 2.915 1.062 1.062 weight 1.000 ! spec=Expt_23, no=156, id=705, vol=8.247850e+06
    or (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name  HD2)
assign (segid "   A" and resid   21 and name  HB1) (segid "   A" and resid   21 and name   HN) 2.642 0.872 0.872 weight 1.000 ! spec=Expt_23, no=178, id=724, vol=1.489635e+07
assign (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   21 and name   HA) 2.527 0.798 0.798 weight 1.000 ! spec=Expt_23, no=180, id=726, vol=1.942171e+07
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   24 and name HD13) 2.853 1.018 1.018 weight 1.000 ! spec=Expt_23, no=184, id=729, vol=9.384376e+06
    or (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   24 and name HD12)
    or (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   24 and name HD11)
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   21 and name   HN) 2.600 0.845 0.845 weight 1.000 ! spec=Expt_23, no=194, id=738, vol=1.637342e+07
assign (segid "   A" and resid   32 and name  HB1) (segid "   A" and resid   33 and name   HN) 2.346 0.688 0.688 weight 1.000 ! spec=Expt_23, no=211, id=754, vol=3.033459e+07
    or (segid "   A" and resid   32 and name  HB3) (segid "   A" and resid   33 and name   HN)
    or (segid "   A" and resid   32 and name  HB2) (segid "   A" and resid   33 and name   HN)
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   24 and name   HN) 2.661 0.885 0.885 weight 1.000 ! spec=Expt_23, no=213, id=756, vol=1.426729e+07
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   12 and name   HA) 2.491 0.776 0.776 weight 1.000 ! spec=Expt_23, no=218, id=761, vol=2.116488e+07
assign (segid "   A" and resid   32 and name   HN) (segid "   A" and resid   32 and name   HA) 2.339 0.684 0.684 weight 1.000 ! spec=Expt_23, no=246, id=784, vol=3.092437e+07
assign (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name   HA) 2.448 0.749 0.749 weight 1.000 ! spec=Expt_23, no=250, id=788, vol=2.351018e+07
assign (segid "   A" and resid   33 and name   HN) (segid "   A" and resid   33 and name   HA) 2.436 0.742 0.742 weight 1.000 ! spec=Expt_23, no=253, id=790, vol=2.423958e+07
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   20 and name   HA) 2.655 0.881 0.881 weight 1.000 ! spec=Expt_23, no=257, id=793, vol=1.444149e+07
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name   HN) 2.699 0.911 0.911 weight 1.000 ! spec=Expt_23, no=268, id=804, vol=1.309224e+07
assign (segid "   A" and resid   27 and name  HB2) (segid "   A" and resid   28 and name   HN) 3.241 1.313 1.313 weight 1.000 ! spec=Expt_23, no=271, id=807, vol=4.364052e+06
assign (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   28 and name  HG2) 2.842 1.010 1.010 weight 1.000 ! spec=Expt_23, no=273, id=809, vol=9.607104e+06
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   18 and name   HN) 2.718 0.924 0.924 weight 1.000 ! spec=Expt_23, no=277, id=813, vol=1.254179e+07
assign (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   17 and name  HB1) 2.828 0.999 0.999 weight 1.000 ! spec=Expt_23, no=288, id=820, vol=9.903154e+06
assign (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD12) 2.589 0.838 0.838 weight 1.000 ! spec=Expt_23, no=290, id=822, vol=1.679190e+07
    or (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   17 and name  HB1) (segid "   A" and resid   17 and name HD13)
assign (segid "   A" and resid   15 and name  HG1) (segid "   A" and resid   15 and name  HB2) 2.822 0.859 0.859 weight 1.000 ! spec=Expt_23, no=295, id=827, vol=1.557571e+07
assign (segid "   A" and resid   15 and name  HG1) (segid "   A" and resid   15 and name  HB1) 2.883 0.771 0.771 weight 1.000 ! spec=Expt_23, no=300, id=832, vol=2.160469e+07
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   17 and name   HA) 2.782 0.968 0.968 weight 1.000 ! spec=Expt_23, no=308, id=839, vol=1.090867e+07
assign (segid "   A" and resid   30 and name  HB1) (segid "   A" and resid   31 and name   HN) 3.204 1.283 1.283 weight 1.000 ! spec=Expt_23, no=310, id=841, vol=4.683098e+06
assign (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid    3 and name   HN) 2.881 1.037 1.037 weight 1.000 ! spec=Expt_23, no=313, id=844, vol=8.852632e+06
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name  HB1) 2.563 0.821 0.821 weight 1.000 ! spec=Expt_23, no=318, id=849, vol=1.787681e+07
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    4 and name  HB1) 2.393 0.716 0.716 weight 1.000 ! spec=Expt_23, no=323, id=854, vol=2.692552e+07
assign (segid "   A" and resid    5 and name  HB2) (segid "   A" and resid    6 and name   HN) 2.948 1.086 1.086 weight 1.000 ! spec=Expt_23, no=326, id=857, vol=7.716033e+06
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   13 and name   HB) 2.723 0.927 0.927 weight 1.000 ! spec=Expt_23, no=328, id=859, vol=1.242357e+07
assign (segid "   A" and resid   15 and name  HB2) (segid "   A" and resid   15 and name   HA) 2.451 0.751 0.751 weight 1.000 ! spec=Expt_23, no=333, id=863, vol=2.335558e+07
assign (segid "   A" and resid   15 and name   HA) (segid "   A" and resid   15 and name  HG1) 2.863 0.758 0.758 weight 1.000 ! spec=Expt_23, no=336, id=865, vol=2.265572e+07
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   15 and name   HA) 2.212 0.612 0.612 weight 1.000 ! spec=Expt_23, no=338, id=867, vol=4.317921e+07
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB1) 3.028 0.799 0.799 weight 1.000 ! spec=Expt_23, no=350, id=878, vol=1.940085e+07
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   16 and name   HN) 2.958 1.094 1.094 weight 1.000 ! spec=Expt_23, no=361, id=888, vol=7.554844e+06
assign (segid "   A" and resid   15 and name  HG1) (segid "   A" and resid   15 and name   HN) 3.111 1.210 1.210 weight 1.000 ! spec=Expt_23, no=362, id=889, vol=5.585224e+06
assign (segid "   A" and resid   15 and name  HG2) (segid "   A" and resid   15 and name   HN) 2.908 1.057 1.057 weight 1.000 ! spec=Expt_23, no=363, id=890, vol=8.375026e+06
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name  HB2) 2.617 0.856 0.856 weight 1.000 ! spec=Expt_23, no=365, id=892, vol=1.575980e+07
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD21) 3.658 0.883 0.883 weight 1.000 ! spec=Expt_23, no=369, id=895, vol=1.434113e+07
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD23)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD12) 3.694 0.907 0.907 weight 1.000 ! spec=Expt_23, no=370, id=896, vol=1.323271e+07
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD13)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   13 and name   HA) 3.119 1.216 1.216 weight 1.000 ! spec=Expt_23, no=374, id=899, vol=5.494963e+06
assign (segid "   A" and resid   14 and name  HD2) (segid "   A" and resid   15 and name   HN) 3.110 1.209 1.209 weight 1.000 ! spec=Expt_23, no=375, id=900, vol=5.594069e+06
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   13 and name   HB) 3.208 1.286 1.286 weight 1.000 ! spec=Expt_23, no=387, id=911, vol=4.644916e+06
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   22 and name   HA) 2.900 1.052 1.052 weight 1.000 ! spec=Expt_23, no=388, id=912, vol=8.501798e+06
assign (segid "   A" and resid   23 and name   HN) (segid "   A" and resid   20 and name   HA) 3.065 1.174 1.174 weight 1.000 ! spec=Expt_23, no=389, id=913, vol=6.106552e+06
assign (segid "   A" and resid   15 and name  HG2) (segid "   A" and resid   14 and name  HD1) 4.023 1.142 1.142 weight 1.000 ! spec=Expt_23, no=398, id=920, vol=6.629266e+06
assign (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HE1) 3.081 0.709 0.909 weight 1.000 ! spec=Expt_23, no=405, id=927, vol=2.776779e+07
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HE1)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HE1)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HE2)
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HE2)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HE2)
assign (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid    4 and name  HD1) 4.026 1.098 1.098 weight 1.000 ! spec=Expt_23, no=423, id=944, vol=9.944427e+06
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid    4 and name  HD1)
assign (segid "   A" and resid   24 and name HD21) (segid "   A" and resid   24 and name   HN) 2.686 0.902 0.902 weight 1.000 ! spec=Expt_23, no=431, id=951, vol=1.348235e+07
    or (segid "   A" and resid   24 and name HD22) (segid "   A" and resid   24 and name   HN)
    or (segid "   A" and resid   24 and name HD23) (segid "   A" and resid   24 and name   HN)
assign (segid "   A" and resid   23 and name  HB2) (segid "   A" and resid   23 and name   HN) 2.738 0.937 0.937 weight 1.000 ! spec=Expt_23, no=438, id=957, vol=1.201152e+07
assign (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid    0 and name  HA1) 3.545 0.810 0.810 weight 1.000 ! spec=Expt_23, no=450, id=964, vol=1.862196e+07
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid    0 and name  HA3)
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid    0 and name  HA1)
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid    0 and name  HA3)
assign (segid "   A" and resid   16 and name   HN) (segid "   A" and resid   15 and name  HB2) 2.847 1.013 1.013 weight 1.000 ! spec=Expt_23, no=456, id=970, vol=9.511375e+06
assign (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   16 and name   HN) 2.664 0.887 0.887 weight 1.000 ! spec=Expt_23, no=459, id=973, vol=1.415255e+07
assign (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD21) 2.774 0.962 0.962 weight 1.000 ! spec=Expt_23, no=469, id=981, vol=1.110610e+07
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid    1 and name   HA) 2.906 1.056 1.056 weight 1.000 ! spec=Expt_23, no=475, id=987, vol=8.400008e+06
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid    1 and name   HA)
assign (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    1 and name   HA) 2.951 1.089 1.089 weight 1.000 ! spec=Expt_23, no=476, id=988, vol=7.665492e+06
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    1 and name   HA)
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   16 and name   HA) 2.650 0.878 0.878 weight 1.000 ! spec=Expt_23, no=490, id=998, vol=1.460944e+07
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   17 and name   HA) 3.266 1.333 1.333 weight 1.000 ! spec=Expt_23, no=491, id=999, vol=4.170212e+06
assign (segid "   A" and resid   33 and name   HN) (segid "   A" and resid   32 and name   HA) 2.731 0.932 0.932 weight 1.000 ! spec=Expt_23, no=492, id=1000, vol=1.219312e+07
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   18 and name   HA) 2.799 0.979 0.979 weight 1.000 ! spec=Expt_23, no=493, id=1001, vol=1.053553e+07
assign (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   26 and name   HA) 2.427 0.736 0.736 weight 1.000 ! spec=Expt_23, no=496, id=1004, vol=2.478858e+07
assign (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   22 and name   HA) 2.770 0.959 0.959 weight 1.000 ! spec=Expt_23, no=497, id=1005, vol=1.119607e+07
assign (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   23 and name   HA) 2.792 0.974 0.974 weight 1.000 ! spec=Expt_23, no=500, id=1008, vol=1.069098e+07
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   10 and name   HA) 3.025 1.144 1.144 weight 1.000 ! spec=Expt_23, no=507, id=1014, vol=6.600843e+06
assign (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid    4 and name  HB2) 3.053 1.018 1.018 weight 1.000 ! spec=Expt_23, no=509, id=1015, vol=9.383641e+06
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid    4 and name  HB2)
assign (segid "   A" and resid   24 and name   HN) (segid "   A" and resid   21 and name   HA) 2.993 1.120 1.120 weight 1.000 ! spec=Expt_23, no=516, id=1018, vol=7.044620e+06
assign (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   28 and name   HA) 2.983 1.113 1.113 weight 1.000 ! spec=Expt_23, no=533, id=1034, vol=7.177339e+06
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   28 and name   HA
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   29 and name   HN) 3.086 1.190 1.190 weight 1.000 ! spec=Expt_23, no=536, id=1037, vol=5.865290e+06
assign (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   24 and name HD21) 2.634 0.867 0.867 weight 1.000 ! spec=Expt_23, no=549, id=1047, vol=1.515358e+07
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   24 and name HD23)
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   24 and name HD21)
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   24 and name HD21) 3.249 1.320 1.320 weight 1.000 ! spec=Expt_23, no=550, id=1048, vol=4.301159e+06
    or (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   25 and name   HN) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid    2 and name  HB2) (segid "   A" and resid    2 and name   HA) 2.668 0.890 0.890 weight 1.000 ! spec=Expt_23, no=561, id=1059, vol=1.401850e+07
assign (segid "   A" and resid   12 and name   HA) (segid "   A" and resid   12 and name  HB1) 2.160 0.583 0.583 weight 1.000 ! spec=Expt_23, no=570, id=1068, vol=4.982998e+07
    or (segid "   A" and resid   12 and name   HA) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   12 and name   HA) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid    1 and name  HD1) (segid "   A" and resid    0 and name  HA1) 2.187 0.598 0.598 weight 1.000 ! spec=Expt_23, no=583, id=1080, vol=4.624719e+07
    or (segid "   A" and resid    1 and name  HD1) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid    1 and name  HD1) (segid "   A" and resid    0 and name  HA3)
assign (segid "   A" and resid    1 and name  HD2) (segid "   A" and resid    0 and name  HA1) 2.112 0.558 0.558 weight 1.000 ! spec=Expt_23, no=587, id=1084, vol=5.704055e+07
    or (segid "   A" and resid    1 and name  HD2) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid    1 and name  HD2) (segid "   A" and resid    0 and name  HA3)
assign (segid "   A" and resid    3 and name   HB) (segid "   A" and resid    3 and name HG22) 2.173 0.590 0.590 weight 1.000 ! spec=Expt_23, no=592, id=1089, vol=4.809177e+07
    or (segid "   A" and resid    3 and name   HB) (segid "   A" and resid    3 and name HG23)
    or (segid "   A" and resid    3 and name   HB) (segid "   A" and resid    3 and name HG21)
assign (segid "   A" and resid    0 and name  HA1) (segid "   A" and resid   34 and name  HM1) 3.007 0.665 0.665 weight 1.000 ! spec=Expt_23, no=603, id=1099, vol=3.356312e+07
    or (segid "   A" and resid    0 and name  HA1) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid    0 and name  HA1) (segid "   A" and resid   34 and name  HM2)
    or (segid "   A" and resid    0 and name  HA2) (segid "   A" and resid   34 and name  HM1)
    or (segid "   A" and resid    0 and name  HA2) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid    0 and name  HA2) (segid "   A" and resid   34 and name  HM2)
    or (segid "   A" and resid    0 and name  HA3) (segid "   A" and resid   34 and name  HM1)
    or (segid "   A" and resid    0 and name  HA3) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid    0 and name  HA3) (segid "   A" and resid   34 and name  HM2)
assign (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM1) 3.083 0.851 0.851 weight 1.000 ! spec=Expt_23, no=604, id=1100, vol=3.579495e+07
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM3)
assign (segid "   A" and resid    1 and name  HB2) (segid "   A" and resid    2 and name  HD1) 2.350 0.691 0.691 weight 1.000 ! spec=Expt_23, no=610, id=1105, vol=3.001988e+07
assign (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HB2) 2.359 0.696 0.696 weight 1.000 ! spec=Expt_23, no=633, id=1123, vol=2.933684e+07
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   28 and name  HG2) 2.727 0.930 0.930 weight 1.000 ! spec=Expt_23, no=651, id=1135, vol=1.230902e+07
assign (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   28 and name   HA) 2.848 1.014 1.014 weight 1.000 ! spec=Expt_23, no=652, id=1136, vol=9.483746e+06
assign (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   12 and name  HB1) 2.398 0.719 0.719 weight 1.000 ! spec=Expt_23, no=660, id=1141, vol=2.664811e+07
    or (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid    2 and name  HD1) 2.419 0.731 0.731 weight 1.000 ! spec=Expt_23, no=670, id=1149, vol=2.527308e+07
assign (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD13) 2.759 0.952 0.952 weight 1.000 ! spec=Expt_23, no=671, id=1150, vol=1.147431e+07
    or (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD12)
    or (segid "   A" and resid   24 and name   HA) (segid "   A" and resid   24 and name HD11)
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name HD21) 3.061 1.172 1.172 weight 1.000 ! spec=Expt_23, no=676, id=1155, vol=6.147762e+06
    or (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   31 and name HD21) 4.069 0.958 0.958 weight 1.000 ! spec=Expt_23, no=682, id=1159, vol=1.123412e+07
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   24 and name HD21) 2.983 1.112 1.112 weight 1.000 ! spec=Expt_23, no=683, id=1160, vol=7.185717e+06
    or (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   27 and name  HB1) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid    5 and name  HD2) (segid "   A" and resid   24 and name HD21) 2.857 1.021 1.021 weight 1.000 ! spec=Expt_23, no=684, id=1161, vol=9.297935e+06
    or (segid "   A" and resid    5 and name  HD2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid    5 and name  HD2) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name  HB1) 2.960 1.095 1.095 weight 1.000 ! spec=Expt_23, no=690, id=1165, vol=7.526523e+06
assign (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   17 and name HD21) 3.095 0.717 1.017 weight 1.000 ! spec=Expt_23, no=696, id=1169, vol=2.683471e+07
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   12 and name  HB1) (segid "   A" and resid   17 and name HD23)
    or (segid "   A" and resid   12 and name  HB3) (segid "   A" and resid   17 and name HD21)
    or (segid "   A" and resid   12 and name  HB3) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   12 and name  HB3) (segid "   A" and resid   17 and name HD23)
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   17 and name HD21)
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   12 and name  HB2) (segid "   A" and resid   17 and name HD23)
assign (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name HD21) 2.181 0.595 0.595 weight 1.000 ! spec=Expt_23, no=702, id=1174, vol=4.702127e+07
    or (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name HD23)
assign (segid "   A" and resid    5 and name  HG2) (segid "   A" and resid   24 and name HD21) 2.684 0.900 0.900 weight 1.000 ! spec=Expt_23, no=707, id=1179, vol=1.355006e+07
    or (segid "   A" and resid    5 and name  HG2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid    5 and name  HG2) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   31 and name  HB2) 2.438 0.743 0.743 weight 1.000 ! spec=Expt_23, no=714, id=1184, vol=2.409278e+07
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   31 and name  HB2)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   31 and name  HB2)
assign (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   17 and name HD12) 2.612 0.853 0.853 weight 1.000 ! spec=Expt_23, no=718, id=1187, vol=1.593562e+07
    or (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid    8 and name  HB2) (segid "   A" and resid   17 and name HD13)
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid   20 and name  HM1) 2.867 0.957 0.957 weight 1.000 ! spec=Expt_23, no=739, id=1198, vol=1.127038e+07
    or (segid "   A" and resid    7 and name   HA) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    7 and name   HA) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid   20 and name  HM1) 3.369 0.802 0.802 weight 1.000 ! spec=Expt_23, no=740, id=1199, vol=7.382579e+06
    or (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid   20 and name  HM2)
    or (segid "   A" and resid    7 and name  HE1) (segid "   A" and resid   20 and name  HM1)
    or (segid "   A" and resid    7 and name  HE1) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    7 and name  HE1) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid    4 and name  HE1) (segid "   A" and resid   20 and name  HM1) 3.795 0.977 0.977 weight 1.000 ! spec=Expt_23, no=741, id=1200, vol=1.060889e+07
    or (segid "   A" and resid    4 and name  HE1) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    4 and name  HE1) (segid "   A" and resid   20 and name  HM2)
    or (segid "   A" and resid    4 and name  HE2) (segid "   A" and resid   20 and name  HM1)
    or (segid "   A" and resid    4 and name  HE2) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    4 and name  HE2) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid   34 and name  HB1) (segid "   A" and resid   34 and name   HA) 2.497 0.780 0.780 weight 1.000 ! spec=Expt_23, no=759, id=1217, vol=2.086113e+07
assign (segid "   A" and resid   26 and name  HB2) (segid "   A" and resid   23 and name   HA) 2.903 1.053 1.053 weight 1.000 ! spec=Expt_23, no=772, id=1227, vol=8.459749e+06
assign (segid "   A" and resid   18 and name  HB2) (segid "   A" and resid   18 and name   HA) 1.941 0.471 0.471 weight 1.000 ! spec=Expt_23, no=789, id=1242, vol=9.473180e+07
    or (segid "   A" and resid   18 and name  HB1) (segid "   A" and resid   18 and name   HA)
    or (segid "   A" and resid   18 and name  HB3) (segid "   A" and resid   18 and name   HA)
assign (segid "   A" and resid   16 and name  HB2) (segid "   A" and resid   16 and name   HA) 2.475 0.766 0.766 weight 1.000 ! spec=Expt_23, no=796, id=1249, vol=2.202271e+07
assign (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   27 and name  HM1) 2.867 0.534 1.034 weight 1.000 ! spec=Expt_23, no=799, id=1252, vol=6.496850e+07
    or (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   27 and name  HM3)
assign (segid "   A" and resid   10 and name   HA) (segid "   A" and resid   10 and name   HN) 2.750 0.946 0.946 weight 1.000 ! spec=Expt_23, no=817, id=1264, vol=1.169568e+07
assign (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    0 and name  HA1) 3.319 0.924 0.924 weight 1.000 ! spec=Expt_23, no=828, id=1275, vol=1.252417e+07
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    0 and name  HA3)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    0 and name  HA1)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    0 and name  HA2)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    0 and name  HA3)
assign (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid    4 and name  HD2) 3.935 1.077 1.077 weight 1.000 ! spec=Expt_23, no=831, id=1278, vol=7.920549e+06
    or (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid    4 and name  HD2)
assign (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   27 and name  HD1) 4.073 1.181 1.181 weight 1.000 ! spec=Expt_23, no=832, id=1279, vol=6.007493e+06
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   27 and name  HD2)
assign (segid "   A" and resid   23 and name  HB2) (segid "   A" and resid   20 and name  HD1) 4.058 1.246 1.246 weight 1.000 ! spec=Expt_23, no=834, id=1280, vol=5.107658e+06
    or (segid "   A" and resid   23 and name  HB2) (segid "   A" and resid   20 and name  HD2)
assign (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   27 and name  HD1) 4.070 1.103 1.103 weight 1.000 ! spec=Expt_23, no=836, id=1282, vol=7.375359e+06
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   27 and name  HD2)
assign (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   28 and name HE21) 3.275 1.341 1.341 weight 1.000 ! spec=Expt_23, no=839, id=1285, vol=4.101949e+06
assign (segid "   A" and resid   28 and name   HA) (segid "   A" and resid   31 and name   HN) 3.152 1.242 1.242 weight 1.000 ! spec=Expt_23, no=842, id=1288, vol=5.157183e+06
assign (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid   20 and name  HM1) 3.005 1.055 1.055 weight 1.000 ! spec=Expt_23, no=853, id=1298, vol=8.419262e+06
    or (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid    4 and name  HB2) (segid "   A" and resid   27 and name  HM1) 2.877 1.035 1.035 weight 1.000 ! spec=Expt_23, no=854, id=1299, vol=8.921988e+06
    or (segid "   A" and resid    4 and name  HB2) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid    4 and name  HB2) (segid "   A" and resid   27 and name  HM3)
assign (segid "   A" and resid    7 and name   HN) (segid "   A" and resid   20 and name  HM1) 3.840 0.938 1.038 weight 1.000 ! spec=Expt_23, no=858, id=1303, vol=1.197232e+07
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid   28 and name HE22) (segid "   A" and resid   31 and name HD21) 2.947 1.086 1.086 weight 1.000 ! spec=Expt_23, no=860, id=1305, vol=7.728653e+06
    or (segid "   A" and resid   28 and name HE22) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name HE22) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid    4 and name   HA) 3.007 0.916 0.916 weight 1.000 ! spec=Expt_23, no=864, id=1308, vol=1.286555e+07
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid    4 and name   HA)

!!Manually assigned PAOMe NOEs for 0A1 NHs
!!27
assign (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   27 and name   HN) 2.872 0.892 0.892 weight 1.000 ! spec=Expt_22, no=25, vol=1.19e+07
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   27 and name   HA) 2.872 0.892 0.892 weight 1.000 ! spec=Expt_22, no=26, vol=1.14e+07
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   27 and name  HD1) 3.300 0.892 0.892 weight 1.000 ! spec=Expt_22, no=28, vol=3.65e+06
    or (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   27 and name  HD2) 
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   27 and name  HB1) 2.872 0.892 0.892 weight 1.000 ! spec=Expt_22, no=37, vol=1.35e+07
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   27 and name  HB2) 2.672 0.892 0.892 weight 1.000 ! spec=Expt_22, no=38, vol=1.66e+07
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   28 and name   HN) 3.372 0.892 0.892 weight 1.000 ! spec=Expt_22, no=44, vol=6.04e+06
assign (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   31 and name HD22) 3.300 1.092 1.092 weight 1.000 ! spec=Expt_22, no=394, vol=1.64e+07
    or (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   31 and name HD21)   
    or (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   31 and name HD23)
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   31 and name HD21)   
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   24 and name   HA) 3.300 0.892 0.892 weight 1.000 ! spec=Expt_22, no=460, vol=6.52e+06
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   26 and name  HB2) 3.372 0.892 0.892 weight 1.000 ! spec=Expt_22, no=637, vol=6.60e+06
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   26 and name  HB1) 4.072 0.892 0.892 weight 1.000 ! spec=Expt_23, no=512, vol=5.63e+06
assign (segid "   A" and resid   27 and name   HN) (segid "   A" and resid   23 and name   HA) 4.000 0.892 0.892 weight 1.000 ! spec=Expt_23, no=521, vol=8.21e+06
!!34
assign (segid "   A" and resid   33 and name   HN) (segid "   A" and resid   34 and name   HN) 2.80 0.892 0.892 weight 1.000 ! spec=Expt_22, no=99,  vol=1.359e+07
assign (segid "   A" and resid   34 and name   HN) (segid "   A" and resid   34 and name  HD1) 4.00 0.892 0.892 weight 1.000 ! spec=Expt_22, no=101, vol=4.803e+06
    or (segid "   A" and resid   34 and name   HN) (segid "   A" and resid   34 and name  HD2)
!!20
assign (segid "   A" and resid   20 and name  HB1) (segid "   A" and resid   20 and name   HN) 2.800 0.892 0.892 weight 1.000 ! spec=Expt_22, no=263, vol=1.334e+07
assign (segid "   A" and resid   21 and name   HN) (segid "   A" and resid   20 and name  HB1) 2.800 0.892 0.892 weight 1.000 ! spec=Expt_22, no=549, vol=1.334e+07
assign (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   5 and name   HG1) 3.300 0.892 1.092 weight 1.000 ! spec=Expt_22, no=385, vol=7.42e+06 
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   5 and name   HG1)   
# Restraints file 3: ambig.tbl








assign (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HE2) 1.881 0.442 0.442 weight 1.000 ! spec=Expt_22, no=30, id=22, vol=7.136412e+07
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HE1)
assign (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name   HA) 2.515 0.791 0.791 weight 1.000 ! spec=Expt_22, no=32, id=23, vol=1.248600e+07
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name   HA)
assign (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HB2) 2.290 0.656 0.656 weight 1.000 ! spec=Expt_22, no=33, id=24, vol=2.190896e+07
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HB2)
assign (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HB1) 2.363 0.698 0.698 weight 1.000 ! spec=Expt_22, no=34, id=25, vol=1.815445e+07
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HB1)
assign (segid "   A" and resid   11 and name HD22) (segid "   A" and resid   16 and name  HB1) 2.700 0.911 0.911 weight 1.000 ! spec=Expt_22, no=58, id=45, vol=8.165183e+06
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   16 and name  HB1)
assign (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   28 and name  HB1) 2.459 0.756 0.756 weight 1.000 ! spec=Expt_22, no=69, id=55, vol=1.429258e+07
    or (segid "   A" and resid   28 and name   HN) (segid "   A" and resid   28 and name  HB2)
assign (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HB2) 2.330 0.679 0.679 weight 1.000 ! spec=Expt_22, no=111, id=91, vol=1.975789e+07
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HB2)
assign (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   15 and name  HB1) 2.382 0.709 0.709 weight 1.000 ! spec=Expt_22, no=150, id=126, vol=1.730701e+07
    or (segid "   A" and resid   15 and name   HN) (segid "   A" and resid   14 and name  HB2)
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   11 and name   HN) 2.611 0.852 0.852 weight 1.000 ! spec=Expt_22, no=160, id=136, vol=9.983146e+06
    or (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   11 and name   HN)
assign (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   20 and name  HD2) 2.102 0.552 0.552 weight 1.000 ! spec=Expt_22, no=170, id=146, vol=3.669650e+07
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   20 and name  HD1)
assign (segid "   A" and resid    4 and name   HN) (segid "   A" and resid    4 and name  HB1) 2.847 0.749 0.749 weight 1.000 ! spec=Expt_22, no=190, id=162, vol=1.471893e+07
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG22)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG21)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG23)
assign (segid "   A" and resid   14 and name  HG2) (segid "   A" and resid   14 and name  HB2) 2.328 0.677 0.677 weight 1.000 ! spec=Expt_22, no=272, id=238, vol=1.986949e+07
    or (segid "   A" and resid   14 and name  HG2) (segid "   A" and resid   14 and name  HB1)
assign (segid "   A" and resid   15 and name   HA) (segid "   A" and resid   16 and name   HN) 2.396 0.718 0.718 weight 1.000 ! spec=Expt_22, no=273, id=239, vol=1.671620e+07
    or (segid "   A" and resid   16 and name   HA) (segid "   A" and resid   16 and name   HN)
assign (segid "   A" and resid   29 and name  HG2) (segid "   A" and resid   29 and name   HN) 2.810 0.987 0.987 weight 1.000 ! spec=Expt_22, no=326, id=288, vol=6.423106e+06
    or (segid "   A" and resid   29 and name  HG1) (segid "   A" and resid   29 and name   HN)
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   26 and name   HA) 2.939 1.080 1.080 weight 1.000 ! spec=Expt_22, no=330, id=291, vol=4.904340e+06
    or (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   29 and name   HA)
assign (segid "   A" and resid   26 and name   HA) (segid "   A" and resid   29 and name   HN) 2.361 0.697 0.697 weight 1.000 ! spec=Expt_22, no=358, id=315, vol=1.824026e+07
    or (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   29 and name   HA)
assign (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   16 and name   HA) 2.318 0.672 0.672 weight 1.000 ! spec=Expt_22, no=361, id=318, vol=2.035547e+07
    or (segid "   A" and resid   19 and name   HN) (segid "   A" and resid   19 and name   HA)
assign (segid "   A" and resid    2 and name  HG1) (segid "   A" and resid    2 and name  HD2) 2.675 0.895 0.895 weight 1.000 ! spec=Expt_22, no=399, id=349, vol=8.622181e+06
    or (segid "   A" and resid    2 and name  HG2) (segid "   A" and resid    2 and name  HD2)
assign (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid    2 and name  HG1) 2.822 0.996 0.996 weight 1.000 ! spec=Expt_22, no=403, id=350, vol=6.255333e+06
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid    2 and name  HG2)
assign (segid "   A" and resid    8 and name  HD1) (segid "   A" and resid    8 and name  HG1) 2.443 0.746 0.746 weight 1.000 ! spec=Expt_22, no=421, id=367, vol=1.487461e+07
    or (segid "   A" and resid    8 and name  HD1) (segid "   A" and resid    8 and name  HG2)
assign (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   27 and name  HM1) 2.639 0.870 0.870 weight 1.000 ! spec=Expt_22, no=422, id=368, vol=9.369310e+06
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid    2 and name  HD1) (segid "   A" and resid   31 and name   HA)
assign (segid "   A" and resid    4 and name  HG2) (segid "   A" and resid    4 and name  HD2) 2.800 0.661 0.661 weight 1.000 ! spec=Expt_22, no=440, id=384, vol=2.137746e+07
    or (segid "   A" and resid    4 and name  HG1) (segid "   A" and resid    4 and name  HD2)
assign (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid    2 and name  HG1) 2.931 1.074 1.074 weight 1.000 ! spec=Expt_22, no=443, id=387, vol=4.987635e+06
    or (segid "   A" and resid    2 and name  HB1) (segid "   A" and resid    2 and name  HG2)
assign (segid "   A" and resid    2 and name  HB2) (segid "   A" and resid    2 and name  HG1) 2.976 1.107 1.107 weight 1.000 ! spec=Expt_22, no=445, id=388, vol=4.549744e+06
    or (segid "   A" and resid    2 and name  HB2) (segid "   A" and resid    2 and name  HG2)
assign (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   28 and name  HB1) 2.825 0.998 0.998 weight 1.000 ! spec=Expt_22, no=455, id=395, vol=6.215723e+06
    or (segid "   A" and resid   29 and name   HN) (segid "   A" and resid   28 and name  HB2)
assign (segid "   A" and resid   21 and name  HB1) (segid "   A" and resid   21 and name  HG1) 2.234 0.624 0.624 weight 1.000 ! spec=Expt_22, no=500, id=434, vol=2.545394e+07
    or (segid "   A" and resid   21 and name  HB1) (segid "   A" and resid   21 and name  HG2)
assign (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid    8 and name  HB1) 2.268 0.643 0.643 weight 1.000 ! spec=Expt_22, no=505, id=439, vol=2.325984e+07
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid    8 and name  HB1)
assign (segid "   A" and resid   17 and name HD12) (segid "   A" and resid   12 and name  HB1) 2.195 0.602 0.602 weight 1.000 ! spec=Expt_22, no=513, id=446, vol=2.828783e+07
    or (segid "   A" and resid   17 and name HD12) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   17 and name HD12) (segid "   A" and resid   12 and name  HB2)
    or (segid "   A" and resid   17 and name HD11) (segid "   A" and resid   12 and name  HB1)
    or (segid "   A" and resid   17 and name HD11) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   17 and name HD11) (segid "   A" and resid   12 and name  HB2)
    or (segid "   A" and resid   17 and name HD13) (segid "   A" and resid   12 and name  HB1)
    or (segid "   A" and resid   17 and name HD13) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid   17 and name HD13) (segid "   A" and resid   12 and name  HB2)
    or (segid "   A" and resid   24 and name HD13) (segid "   A" and resid   24 and name  HB1)
    or (segid "   A" and resid   24 and name HD12) (segid "   A" and resid   24 and name  HB1)
    or (segid "   A" and resid   24 and name HD11) (segid "   A" and resid   24 and name  HB1)
assign (segid "   A" and resid    4 and name  HG2) (segid "   A" and resid    4 and name  HB2) 2.337 0.683 0.683 weight 1.000 ! spec=Expt_22, no=516, id=449, vol=1.939143e+07
    or (segid "   A" and resid    4 and name  HG1) (segid "   A" and resid    4 and name  HB2)
assign (segid "   A" and resid    7 and name  HG2) (segid "   A" and resid    7 and name  HD2) 2.276 0.648 0.648 weight 1.000 ! spec=Expt_22, no=518, id=450, vol=2.272365e+07
    or (segid "   A" and resid    7 and name  HG1) (segid "   A" and resid    7 and name  HD2)
assign (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   17 and name HD12) 2.160 0.583 0.583 weight 1.000 ! spec=Expt_22, no=522, id=454, vol=3.112676e+07
    or (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   17 and name HD13)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   17 and name HD12)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   17 and name HD13)
assign (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   16 and name   HA) 2.350 0.691 0.691 weight 1.000 ! spec=Expt_22, no=532, id=460, vol=1.875078e+07
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   19 and name   HA)
assign (segid "   A" and resid   15 and name  HB1) (segid "   A" and resid   15 and name   HA) 2.202 0.606 0.606 weight 1.000 ! spec=Expt_22, no=533, id=461, vol=2.770633e+07
    or (segid "   A" and resid   19 and name  HB2) (segid "   A" and resid   16 and name   HA)
assign (segid "   A" and resid   26 and name  HB1) (segid "   A" and resid   26 and name   HA) 2.142 0.573 0.573 weight 1.000 ! spec=Expt_22, no=535, id=463, vol=3.274298e+07
    or (segid "   A" and resid   29 and name  HB2) (segid "   A" and resid   29 and name   HA)
assign (segid "   A" and resid    8 and name  HD2) (segid "   A" and resid    8 and name  HG1) 2.407 0.724 0.724 weight 1.000 ! spec=Expt_22, no=538, id=466, vol=1.624042e+07
    or (segid "   A" and resid    8 and name  HD2) (segid "   A" and resid    8 and name  HG2)
assign (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid    7 and name  HG2) 2.468 0.762 0.762 weight 1.000 ! spec=Expt_22, no=563, id=486, vol=1.398222e+07
    or (segid "   A" and resid    7 and name  HD1) (segid "   A" and resid    7 and name  HG1)
assign (segid "   A" and resid   28 and name  HB2) (segid "   A" and resid   28 and name   HA) 2.643 0.873 0.873 weight 1.000 ! spec=Expt_22, no=595, id=514, vol=9.276708e+06
    or (segid "   A" and resid   28 and name  HB1) (segid "   A" and resid   28 and name   HA)
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid   20 and name  HE1) 2.870 1.030 1.030 weight 1.000 ! spec=Expt_22, no=604, id=523, vol=5.654851e+06
    or (segid "   A" and resid    7 and name   HA) (segid "   A" and resid   20 and name  HE2)
assign (segid "   A" and resid    3 and name HG22) (segid "   A" and resid    4 and name   HN) 3.174 1.259 1.259 weight 1.000 ! spec=Expt_22, no=631, id=548, vol=3.092799e+06
    or (segid "   A" and resid    3 and name HG23) (segid "   A" and resid    4 and name   HN)
    or (segid "   A" and resid    3 and name HG21) (segid "   A" and resid    4 and name   HN)
    or (segid "   A" and resid    4 and name  HG2) (segid "   A" and resid    4 and name   HN)
    or (segid "   A" and resid    4 and name  HG1) (segid "   A" and resid    4 and name   HN)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   16 and name   HA) 2.535 0.803 0.803 weight 1.000 ! spec=Expt_22, no=646, id=561, vol=1.190698e+07
    or (segid "   A" and resid   17 and name   HA) (segid "   A" and resid   17 and name   HN)
    or (segid "   A" and resid   18 and name   HN) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD13) 2.785 0.969 0.969 weight 1.000 ! spec=Expt_22, no=658, id=571, vol=6.776403e+06
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD12)
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD11)
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD21)
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name HE21) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   29 and name  HG2) 2.921 1.066 1.066 weight 1.000 ! spec=Expt_23, no=39, id=598, vol=8.157202e+06
    or (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   29 and name  HG1)
    or (segid "   A" and resid   30 and name   HN) (segid "   A" and resid   31 and name  HB2)
assign (segid "   A" and resid   33 and name  HB1) (segid "   A" and resid   33 and name   HN) 2.297 0.660 0.660 weight 1.000 ! spec=Expt_23, no=48, id=606, vol=3.445867e+07
    or (segid "   A" and resid   33 and name  HB2) (segid "   A" and resid   33 and name   HN)
assign (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    6 and name HG22) 2.703 0.913 0.913 weight 1.000 ! spec=Expt_23, no=65, id=621, vol=1.297355e+07
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    6 and name HG21)
    or (segid "   A" and resid    6 and name   HN) (segid "   A" and resid    6 and name HG23)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG22)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG21)
    or (segid "   A" and resid    7 and name   HN) (segid "   A" and resid    6 and name HG23)
assign (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    6 and name   HN) 2.353 0.692 0.692 weight 1.000 ! spec=Expt_23, no=85, id=640, vol=2.979747e+07
    or (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    7 and name   HN)
assign (segid "   A" and resid   21 and name  HG1) (segid "   A" and resid   20 and name  HD1) 2.853 1.017 1.017 weight 1.000 ! spec=Expt_23, no=165, id=713, vol=9.391186e+06
    or (segid "   A" and resid   21 and name  HG2) (segid "   A" and resid   20 and name  HD1)
assign (segid "   A" and resid   21 and name HE22) (segid "   A" and resid   21 and name  HG1) 2.838 1.006 1.006 weight 1.000 ! spec=Expt_23, no=166, id=714, vol=9.697590e+06
    or (segid "   A" and resid   21 and name HE22) (segid "   A" and resid   21 and name  HG2)
assign (segid "   A" and resid   21 and name HE21) (segid "   A" and resid   21 and name  HG1) 2.490 0.775 0.775 weight 1.000 ! spec=Expt_23, no=167, id=715, vol=2.125141e+07
    or (segid "   A" and resid   21 and name HE21) (segid "   A" and resid   21 and name  HG2)
assign (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   21 and name  HG1) 2.950 1.088 1.088 weight 1.000 ! spec=Expt_23, no=169, id=717, vol=7.681770e+06
    or (segid "   A" and resid   22 and name   HN) (segid "   A" and resid   21 and name  HG2)
assign (segid "   A" and resid   21 and name   HA) (segid "   A" and resid   21 and name  HB1) 2.583 0.834 0.834 weight 1.000 ! spec=Expt_23, no=179, id=725, vol=1.704281e+07
    or (segid "   A" and resid   21 and name  HB2) (segid "   A" and resid   21 and name   HA)
assign (segid "   A" and resid   25 and name  HB2) (segid "   A" and resid   26 and name   HN) 2.172 0.590 0.590 weight 1.000 ! spec=Expt_23, no=208, id=751, vol=4.820278e+07
    or (segid "   A" and resid   25 and name  HB1) (segid "   A" and resid   26 and name   HN)
    or (segid "   A" and resid   25 and name  HB3) (segid "   A" and resid   26 and name   HN)
    or (segid "   A" and resid   26 and name   HN) (segid "   A" and resid   26 and name  HG1)
assign (segid "   A" and resid   13 and name   HN) (segid "   A" and resid   16 and name  HB2) 3.024 1.143 1.143 weight 1.000 ! spec=Expt_23, no=222, id=764, vol=6.621453e+06
    or (segid "   A" and resid   11 and name HD22) (segid "   A" and resid   16 and name  HB2)
assign (segid "   A" and resid   11 and name HD22) (segid "   A" and resid    8 and name  HB2) 3.390 1.193 1.193 weight 1.000 ! spec=Expt_23, no=223, id=765, vol=5.817049e+06
    or (segid "   A" and resid   13 and name   HN) (segid "   A" and resid    8 and name  HB2)
assign (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name  HB2) 2.959 1.095 1.095 weight 1.000 ! spec=Expt_23, no=224, id=766, vol=7.534035e+06
    or (segid "   A" and resid   12 and name   HN) (segid "   A" and resid   11 and name  HB1)
assign (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid   34 and name  HM1) 2.240 0.423 0.423 weight 1.000 ! spec=Expt_23, no=225, id=767, vol=1.304434e+08
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid   34 and name  HM2)
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid   34 and name  HM1)
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid   34 and name  HM2)
assign (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   27 and name  HM1) 2.499 0.505 0.505 weight 1.000 ! spec=Expt_23, no=226, id=768, vol=1.492939e+08
    or (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   27 and name  HE1) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   27 and name  HE2) (segid "   A" and resid   27 and name  HM3)
assign (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HM1) 2.858 0.756 0.756 weight 1.000 ! spec=Expt_23, no=228, id=770, vol=2.292443e+07
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   27 and name  HM3)
assign (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HM1) 2.752 0.947 0.947 weight 1.000 ! spec=Expt_23, no=229, id=771, vol=1.165271e+07
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HM2)
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HM1)
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HM3)
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HM2)
assign (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   20 and name  HM1) 2.814 0.790 0.790 weight 1.000 ! spec=Expt_23, no=230, id=772, vol=2.006146e+07
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   20 and name  HM2)
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HM1)
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid   34 and name  HE2) 1.815 0.412 0.412 weight 1.000 ! spec=Expt_23, no=261, id=797, vol=1.414523e+08
    or (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid   34 and name  HE1)
assign (segid "   A" and resid   18 and name   HA) (segid "   A" and resid   21 and name  HG1) 2.762 0.954 0.954 weight 1.000 ! spec=Expt_23, no=264, id=800, vol=1.139571e+07
    or (segid "   A" and resid   18 and name   HA) (segid "   A" and resid   21 and name  HG2)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD12) 2.952 1.090 1.090 weight 1.000 ! spec=Expt_23, no=282, id=817, vol=7.641617e+06
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD13)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD21)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD22)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD23)
    or (segid "   A" and resid   17 and name HD21) (segid "   A" and resid   18 and name   HN)
    or (segid "   A" and resid   17 and name HD22) (segid "   A" and resid   18 and name   HN)
    or (segid "   A" and resid   17 and name HD23) (segid "   A" and resid   18 and name   HN)
assign (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD12) 3.000 1.125 1.125 weight 1.000 ! spec=Expt_23, no=283, id=818, vol=6.945689e+06
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   17 and name   HN) (segid "   A" and resid   17 and name HD13)
    or (segid "   A" and resid   17 and name HD12) (segid "   A" and resid   18 and name   HN)
    or (segid "   A" and resid   17 and name HD11) (segid "   A" and resid   18 and name   HN)
    or (segid "   A" and resid   17 and name HD13) (segid "   A" and resid   18 and name   HN)
assign (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   27 and name  HE1) 2.377 0.706 0.706 weight 1.000 ! spec=Expt_23, no=404, id=926, vol=2.808483e+07
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   27 and name  HE1)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   27 and name  HE1)
    or (segid "   A" and resid   31 and name HD21) (segid "   A" and resid   27 and name  HE2)
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid   27 and name  HE2)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid   27 and name  HE2)
assign (segid "   A" and resid   25 and name  HB2) (segid "   A" and resid   29 and name   HN) 2.839 1.008 1.008 weight 1.000 ! spec=Expt_23, no=417, id=939, vol=9.666930e+06
    or (segid "   A" and resid   25 and name  HB1) (segid "   A" and resid   29 and name   HN)
    or (segid "   A" and resid   25 and name  HB3) (segid "   A" and resid   29 and name   HN)
    or (segid "   A" and resid   29 and name  HG2) (segid "   A" and resid   29 and name   HN)
    or (segid "   A" and resid   29 and name  HG1) (segid "   A" and resid   29 and name   HN)
    or (segid "   A" and resid   31 and name  HB2) (segid "   A" and resid   29 and name   HN)
assign (segid "   A" and resid   34 and name  HD1) (segid "   A" and resid    1 and name  HB2) 2.879 0.832 0.832 weight 1.000 ! spec=Expt_23, no=460, id=974, vol=1.718294e+07
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid    8 and name  HG2)
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid    5 and name  HG2)
    or (segid "   A" and resid   20 and name  HD2) (segid "   A" and resid    8 and name  HG2)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid    5 and name  HG2)
    or (segid "   A" and resid   34 and name  HD2) (segid "   A" and resid    1 and name  HB2)
assign (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   17 and name HD12) 2.736 0.936 0.936 weight 1.000 ! spec=Expt_23, no=463, id=975, vol=1.206608e+07
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   17 and name HD11)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   17 and name HD13)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   24 and name HD13)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   24 and name HD12)
    or (segid "   A" and resid   20 and name  HD1) (segid "   A" and resid   24 and name HD11)
assign (segid "   A" and resid   11 and name HD21) (segid "   A" and resid   11 and name  HB2) 2.655 0.881 0.881 weight 1.000 ! spec=Expt_23, no=531, id=1032, vol=1.446655e+07
    or (segid "   A" and resid   11 and name HD21) (segid "   A" and resid   11 and name  HB1)
assign (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   20 and name  HM1) 2.089 0.546 0.546 weight 1.000 ! spec=Expt_23, no=543, id=1041, vol=6.088010e+07
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid   20 and name  HE1) (segid "   A" and resid   20 and name  HM2)
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   20 and name  HM1)
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   20 and name  HM3)
    or (segid "   A" and resid   20 and name  HE2) (segid "   A" and resid   20 and name  HM2)
assign (segid "   A" and resid   11 and name  HB1) (segid "   A" and resid   11 and name   HA) 2.104 0.553 0.553 weight 1.000 ! spec=Expt_23, no=553, id=1051, vol=5.842824e+07
    or (segid "   A" and resid   11 and name  HB2) (segid "   A" and resid   11 and name   HA)
assign (segid "   A" and resid   33 and name  HB1) (segid "   A" and resid   33 and name   HA) 2.264 0.641 0.641 weight 1.000 ! spec=Expt_23, no=556, id=1054, vol=3.758853e+07
    or (segid "   A" and resid   33 and name  HB2) (segid "   A" and resid   33 and name   HA)
assign (segid "   A" and resid   16 and name   HA) (segid "   A" and resid   19 and name  HB1) 2.468 0.761 0.761 weight 1.000 ! spec=Expt_23, no=576, id=1074, vol=2.240448e+07
    or (segid "   A" and resid   19 and name  HB1) (segid "   A" and resid   19 and name   HA)
assign (segid "   A" and resid   33 and name  HB1) (segid "   A" and resid   30 and name   HA) 2.468 0.762 0.762 weight 1.000 ! spec=Expt_23, no=577, id=1075, vol=2.237398e+07
    or (segid "   A" and resid   33 and name  HB2) (segid "   A" and resid   30 and name   HA)
assign (segid "   A" and resid    1 and name  HG1) (segid "   A" and resid    1 and name  HD2) 2.647 0.876 0.876 weight 1.000 ! spec=Expt_23, no=584, id=1081, vol=1.470854e+07
    or (segid "   A" and resid    1 and name  HG2) (segid "   A" and resid    1 and name  HD2)
assign (segid "   A" and resid    1 and name  HG1) (segid "   A" and resid    1 and name  HD1) 2.589 0.838 0.838 weight 1.000 ! spec=Expt_23, no=586, id=1083, vol=1.680978e+07
    or (segid "   A" and resid    1 and name  HG2) (segid "   A" and resid    1 and name  HD1)
assign (segid "   A" and resid    1 and name   HA) (segid "   A" and resid    1 and name  HG1) 2.380 0.708 0.708 weight 1.000 ! spec=Expt_23, no=639, id=1127, vol=2.785824e+07
    or (segid "   A" and resid    1 and name  HB1) (segid "   A" and resid    1 and name   HA)
assign (segid "   A" and resid   21 and name  HG1) (segid "   A" and resid   21 and name   HA) 2.403 0.722 0.722 weight 1.000 ! spec=Expt_23, no=649, id=1134, vol=2.625672e+07
    or (segid "   A" and resid   21 and name  HG2) (segid "   A" and resid   21 and name   HA)
assign (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid    7 and name  HD2) 2.935 1.077 1.077 weight 1.000 ! spec=Expt_23, no=654, id=1137, vol=7.914816e+06
    or (segid "   A" and resid    7 and name  HE1) (segid "   A" and resid    7 and name  HD2)
assign (segid "   A" and resid    4 and name   HA) (segid "   A" and resid    4 and name  HG2) 3.025 1.144 1.144 weight 1.000 ! spec=Expt_23, no=656, id=1138, vol=6.602724e+06
    or (segid "   A" and resid    4 and name   HA) (segid "   A" and resid    4 and name  HG1)
assign (segid "   A" and resid    7 and name  HE1) (segid "   A" and resid    7 and name  HG1) 2.879 1.036 1.036 weight 1.000 ! spec=Expt_23, no=659, id=1140, vol=8.897091e+06
    or (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid    7 and name  HG2)
    or (segid "   A" and resid    7 and name  HE2) (segid "   A" and resid    7 and name  HG1)
assign (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   12 and name  HB1) 3.310 0.852 0.852 weight 1.000 ! spec=Expt_23, no=661, id=1142, vol=1.601230e+07
    or (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid    8 and name  HG1) (segid "   A" and resid   12 and name  HB2)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   12 and name  HB1)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   12 and name  HB3)
    or (segid "   A" and resid    8 and name  HG2) (segid "   A" and resid   12 and name  HB2)
assign (segid "   A" and resid    5 and name  HD1) (segid "   A" and resid   24 and name HD21) 2.892 0.906 0.906 weight 1.000 ! spec=Expt_23, no=680, id=1158, vol=1.330173e+07
    or (segid "   A" and resid    5 and name  HD1) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid    5 and name  HD1) (segid "   A" and resid   24 and name HD23)
    or (segid "   A" and resid   27 and name  HB2) (segid "   A" and resid   24 and name HD21)
    or (segid "   A" and resid   27 and name  HB2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   27 and name  HB2) (segid "   A" and resid   24 and name HD23)
assign (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   24 and name HD21) 3.358 1.169 1.169 weight 1.000 ! spec=Expt_23, no=685, id=1162, vol=6.186539e+06
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   24 and name HD23)
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   31 and name HD21)
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name  HG1) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   24 and name HD21) 3.316 1.214 1.214 weight 1.000 ! spec=Expt_23, no=687, id=1163, vol=5.526967e+06
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   24 and name HD23)
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   31 and name HD21)
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   31 and name HD22)
    or (segid "   A" and resid   28 and name  HG2) (segid "   A" and resid   31 and name HD23)
assign (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    7 and name  HG2) 3.022 1.142 1.142 weight 1.000 ! spec=Expt_23, no=688, id=1164, vol=6.642364e+06
    or (segid "   A" and resid    7 and name   HA) (segid "   A" and resid    7 and name  HG1)
assign (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD21) 2.292 0.657 0.657 weight 1.000 ! spec=Expt_23, no=712, id=1183, vol=3.487587e+07
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD22)
    or (segid "   A" and resid   24 and name  HB2) (segid "   A" and resid   24 and name HD23)
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid    2 and name  HG1)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid    2 and name  HG1)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid    2 and name  HG1)
    or (segid "   A" and resid   31 and name HD21) (segid "   A" and resid    2 and name  HG1)
    or (segid "   A" and resid   31 and name HD22) (segid "   A" and resid    2 and name  HG1)
    or (segid "   A" and resid   31 and name HD23) (segid "   A" and resid    2 and name  HG1)
assign (segid "   A" and resid    8 and name   HA) (segid "   A" and resid    8 and name  HG1) 2.829 1.001 1.001 weight 1.000 ! spec=Expt_23, no=770, id=1225, vol=9.865029e+06
    or (segid "   A" and resid    8 and name   HA) (segid "   A" and resid    8 and name  HG2)
assign (segid "   A" and resid   26 and name  HB1) (segid "   A" and resid   23 and name   HA) 2.968 1.101 1.101 weight 1.000 ! spec=Expt_23, no=775, id=1228, vol=7.401786e+06
    or (segid "   A" and resid   26 and name  HB1) (segid "   A" and resid   27 and name   HA)
assign (segid "   A" and resid   10 and name  HB2) (segid "   A" and resid   10 and name   HA) 2.519 0.793 0.793 weight 1.000 ! spec=Expt_23, no=779, id=1232, vol=1.979091e+07
    or (segid "   A" and resid   30 and name  HB1) (segid "   A" and resid   30 and name   HA)
assign (segid "   A" and resid   29 and name  HB1) (segid "   A" and resid   26 and name   HA) 2.408 0.725 0.725 weight 1.000 ! spec=Expt_23, no=782, id=1235, vol=2.596358e+07
    or (segid "   A" and resid   29 and name  HB1) (segid "   A" and resid   29 and name   HA)
assign (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   25 and name  HB2) 2.687 0.903 0.903 weight 1.000 ! spec=Expt_23, no=787, id=1240, vol=1.343498e+07
    or (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   25 and name  HB1)
    or (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   25 and name  HB3)
    or (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   26 and name  HG1)
    or (segid "   A" and resid   23 and name   HA) (segid "   A" and resid   26 and name  HG2)
    or (segid "   A" and resid   33 and name   HA) (segid "   A" and resid   32 and name  HB1)
    or (segid "   A" and resid   33 and name   HA) (segid "   A" and resid   32 and name  HB3)
    or (segid "   A" and resid   33 and name   HA) (segid "   A" and resid   32 and name  HB2)
assign (segid "   A" and resid   26 and name  HG2) (segid "   A" and resid   26 and name   HA) 1.848 0.427 0.427 weight 1.000 ! spec=Expt_23, no=788, id=1241, vol=1.269177e+08
    or (segid "   A" and resid   29 and name  HG2) (segid "   A" and resid   29 and name   HA)
    or (segid "   A" and resid   29 and name  HG1) (segid "   A" and resid   29 and name   HA)
    or (segid "   A" and resid   32 and name  HB1) (segid "   A" and resid   32 and name   HA)
    or (segid "   A" and resid   32 and name  HB3) (segid "   A" and resid   32 and name   HA)
    or (segid "   A" and resid   32 and name  HB2) (segid "   A" and resid   32 and name   HA)
assign (segid "   A" and resid   17 and name   HA) (segid "   A" and resid    8 and name  HG2) 2.491 0.776 0.776 weight 1.000 ! spec=Expt_23, no=794, id=1247, vol=2.118517e+07
    or (segid "   A" and resid   17 and name  HB2) (segid "   A" and resid   17 and name   HA)
assign (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM1) 2.848 0.576 0.576 weight 1.000 ! spec=Expt_23, no=800, id=1253, vol=5.160282e+07
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD13) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD12) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM1)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM2)
    or (segid "   A" and resid   31 and name HD11) (segid "   A" and resid   27 and name  HM3)
    or (segid "   A" and resid   31 and name   HA) (segid "   A" and resid   31 and name HD13)
    or (segid "   A" and resid   31 and name   HA) (segid "   A" and resid   31 and name HD12)
    or (segid "   A" and resid   31 and name   HA) (segid "   A" and resid   31 and name HD11)
assign (segid "   A" and resid    3 and name   HB) (segid "   A" and resid    4 and name   HN) 2.721 0.925 0.925 weight 1.000 ! spec=Expt_23, no=819, id=1266, vol=1.247648e+07
    or (segid "   A" and resid    6 and name   HB) (segid "   A" and resid    7 and name   HN)
assign (segid "   A" and resid   21 and name  HG1) (segid "   A" and resid   21 and name  HB2) 2.295 0.658 0.658 weight 1.000 ! spec=Expt_23, no=822, id=1269, vol=3.467834e+07
    or (segid "   A" and resid   21 and name  HG2) (segid "   A" and resid   21 and name  HB2)
assign (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    1 and name  HG1) 2.812 0.988 0.988 weight 1.000 ! spec=Expt_23, no=827, id=1274, vol=1.024511e+07
    or (segid "   A" and resid   34 and name  HE1) (segid "   A" and resid    1 and name  HG2)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    1 and name  HG2)
    or (segid "   A" and resid   34 and name  HE2) (segid "   A" and resid    1 and name  HG1)
assign (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid    4 and name  HD1) 3.887 1.042 1.042 weight 1.000 ! spec=Expt_23, no=829, id=1276, vol=8.744099e+06
    or (segid "   A" and resid   27 and name  HD1) (segid "   A" and resid   31 and name  HB2)
    or (segid "   A" and resid   27 and name  HD2) (segid "   A" and resid    4 and name  HD1)
assign (segid "   A" and resid   14 and name  HB2) (segid "   A" and resid   14 and name  HD1) 2.949 1.087 1.087 weight 1.000 ! spec=Expt_23, no=849, id=1294, vol=7.689802e+06
    or (segid "   A" and resid   14 and name  HB1) (segid "   A" and resid   14 and name  HD1)
assign (segid "   A" and resid    8 and name  HD1) (segid "   A" and resid   20 and name  HD1) 3.028 1.146 1.146 weight 1.000 ! spec=Expt_23, no=863, id=1307, vol=6.573106e+06
    or (segid "   A" and resid    8 and name  HD1) (segid "   A" and resid   20 and name  HD2)
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   0           HA1      ACE   0  13.884  -7.502   4.479
    2    H2   ACE   0           HA2      ACE   0  14.406  -8.046   2.888
    3    H3   ACE   0           HA3      ACE   0  12.897  -8.671   3.550
    4    HA   PRO   1           HA       PRO   1  11.267  -5.231   1.047
    5    HB2  PRO   1           HB2      PRO   1   8.837  -6.860   1.305
    6    HB3  PRO   1           HB1      PRO   1   9.638  -6.272  -0.159
    7    HG2  PRO   1           HG2      PRO   1   9.634  -8.864   0.523
    8    HG3  PRO   1           HG1      PRO   1  10.983  -8.098  -0.337
    9    HD2  PRO   1           HD2      PRO   1  10.762  -8.834   2.544
   10    HD3  PRO   1           HD1      PRO   1  12.161  -8.931   1.454
   11    HA   PRO   2           HA       PRO   2   9.221  -3.336   4.480
   12    HB2  PRO   2           HB2      PRO   2   7.680  -1.498   3.233
   13    HB3  PRO   2           HB1      PRO   2   9.448  -1.375   3.284
   14    HG2  PRO   2           HG2      PRO   2   7.684  -2.204   1.060
   15    HG3  PRO   2           HG1      PRO   2   9.227  -1.335   1.021
   16    HD2  PRO   2           HD2      PRO   2   8.884  -4.044   0.492
   17    HD3  PRO   2           HD1      PRO   2  10.421  -3.254   0.879
   18    H    THR   3           HN       THR   3   6.951  -2.558   5.168
   19    HA   THR   3           HA       THR   3   5.205  -4.752   5.253
   20    HB   THR   3           HB       THR   3   3.553  -2.903   6.080
   21    HG1  THR   3           HG1      THR   3   4.616  -1.088   5.328
   22   HG21  THR   3          HG21      THR   3   6.126  -3.488   7.548
   23   HG22  THR   3          HG22      THR   3   4.675  -4.491   7.559
   24   HG23  THR   3          HG23      THR   3   4.641  -2.881   8.278
   25    H    LYS   4           HN       LYS   4   4.362  -5.497   3.371
   26    HA   LYS   4           HA       LYS   4   3.267  -3.621   1.452
   27    HB2  LYS   4           HB2      LYS   4   2.928  -5.591   0.029
   28    HB3  LYS   4           HB1      LYS   4   4.593  -5.399   0.547
   29    HG2  LYS   4           HG2      LYS   4   4.263  -7.146   2.228
   30    HG3  LYS   4           HG1      LYS   4   2.592  -7.342   1.679
   31    HD2  LYS   4           HD2      LYS   4   3.568  -7.712  -0.629
   32    HD3  LYS   4           HD1      LYS   4   5.132  -7.889   0.170
   33    HE2  LYS   4           HE2      LYS   4   2.679  -9.547   0.751
   34    HE3  LYS   4           HE1      LYS   4   4.037 -10.057  -0.248
   35    HZ1  LYS   4           HZ1      LYS   4   5.480  -9.871   1.676
   36    HZ2  LYS   4           HZ2      LYS   4   4.204 -10.934   1.993
   37    HZ3  LYS   4           HZ3      LYS   4   4.181  -9.372   2.636
   38    HA   PRO   5           HA       PRO   5  -0.755  -4.128   3.241
   39    HB2  PRO   5           HB2      PRO   5  -2.069  -2.442   1.586
   40    HB3  PRO   5           HB1      PRO   5  -0.968  -1.857   2.847
   41    HG2  PRO   5           HG2      PRO   5  -0.523  -2.106  -0.076
   42    HG3  PRO   5           HG1      PRO   5   0.029  -0.855   1.053
   43    HD2  PRO   5           HD2      PRO   5   1.594  -2.927   0.130
   44    HD3  PRO   5           HD1      PRO   5   1.892  -2.019   1.624
   45    H    THR   6           HN       THR   6  -2.785  -5.030   2.701
   46    HA   THR   6           HA       THR   6  -2.714  -6.979   0.624
   47    HB   THR   6           HB       THR   6  -3.895  -7.432   2.719
   48    HG1  THR   6           HG1      THR   6  -4.956  -8.707   1.414
   49   HG21  THR   6          HG21      THR   6  -6.026  -6.354   3.235
   50   HG22  THR   6          HG22      THR   6  -5.846  -5.307   1.828
   51   HG23  THR   6          HG23      THR   6  -4.722  -5.169   3.178
   52    H    LYS   7           HN       LYS   7  -3.976  -7.095  -1.236
   53    HA   LYS   7           HA       LYS   7  -4.378  -4.546  -2.497
   54    HB2  LYS   7           HB2      LYS   7  -4.917  -7.320  -3.565
   55    HB3  LYS   7           HB1      LYS   7  -4.797  -5.844  -4.512
   56    HG2  LYS   7           HG2      LYS   7  -2.570  -7.121  -2.937
   57    HG3  LYS   7           HG1      LYS   7  -2.764  -7.161  -4.690
   58    HD2  LYS   7           HD2      LYS   7  -2.595  -4.698  -4.728
   59    HD3  LYS   7           HD1      LYS   7  -2.319  -4.710  -2.988
   60    HE2  LYS   7           HE2      LYS   7  -0.222  -4.513  -4.239
   61    HE3  LYS   7           HE1      LYS   7  -0.284  -5.997  -3.290
   62    HZ1  LYS   7           HZ1      LYS   7   0.590  -6.318  -5.551
   63    HZ2  LYS   7           HZ2      LYS   7  -0.896  -5.831  -6.194
   64    HZ3  LYS   7           HZ3      LYS   7  -0.797  -7.238  -5.259
   65    HA   PRO   8           HA       PRO   8  -8.742  -4.493  -1.550
   66    HB2  PRO   8           HB2      PRO   8  -9.081  -2.159  -3.173
   67    HB3  PRO   8           HB1      PRO   8  -8.964  -2.247  -1.409
   68    HG2  PRO   8           HG2      PRO   8  -7.101  -1.082  -3.067
   69    HG3  PRO   8           HG1      PRO   8  -6.816  -1.606  -1.399
   70    HD2  PRO   8           HD2      PRO   8  -6.056  -2.933  -3.946
   71    HD3  PRO   8           HD1      PRO   8  -5.231  -2.927  -2.373
   72    H    GLY   9           HN       GLY   9  -9.452  -6.267  -2.707
   73    HA2  GLY   9           HA2      GLY   9 -10.145  -5.827  -5.525
   74    HA3  GLY   9           HA1      GLY   9 -10.132  -7.379  -4.710
   75    H    ASP  10           HN       ASP  10 -11.702  -7.581  -2.919
   76    HA   ASP  10           HA       ASP  10 -14.319  -6.732  -3.816
   77    HB2  ASP  10           HB2      ASP  10 -14.073  -9.037  -3.114
   78    HB3  ASP  10           HB1      ASP  10 -13.431  -8.534  -1.555
   79    H    ASN  11           HN       ASN  11 -12.028  -5.957  -1.406
   80    HA   ASN  11           HA       ASN  11 -13.927  -4.355   0.137
   81    HB2  ASN  11           HB2      ASN  11 -11.011  -4.965   0.682
   82    HB3  ASN  11           HB1      ASN  11 -12.112  -4.131   1.772
   83   HD21  ASN  11          HD21      ASN  11 -13.739  -5.308   2.813
   84   HD22  ASN  11          HD22      ASN  11 -13.671  -7.032   2.937
   85    H    ALA  12           HN       ALA  12 -12.898  -3.728  -2.588
   86    HA   ALA  12           HA       ALA  12 -10.985  -1.613  -2.356
   87    HB1  ALA  12           HB1      ALA  12 -12.703  -2.448  -4.673
   88    HB2  ALA  12           HB2      ALA  12 -11.083  -3.046  -4.309
   89    HB3  ALA  12           HB3      ALA  12 -11.323  -1.354  -4.751
   90    H    THR  13           HN       THR  13 -13.466  -1.223  -0.866
   91    HA   THR  13           HA       THR  13 -15.085   0.760  -2.038
   92    HB   THR  13           HB       THR  13 -15.598   1.429   0.323
   93    HG1  THR  13           HG1      THR  13 -14.650  -0.021   1.950
   94   HG21  THR  13          HG21      THR  13 -15.678  -1.536  -0.239
   95   HG22  THR  13          HG22      THR  13 -16.877  -0.346  -0.745
   96   HG23  THR  13          HG23      THR  13 -16.648  -0.692   0.968
   97    HA   PRO  14           HA       PRO  14 -12.561   4.392  -2.270
   98    HB2  PRO  14           HB2      PRO  14 -14.742   5.765  -0.760
   99    HB3  PRO  14           HB1      PRO  14 -13.987   6.208  -2.302
  100    HG2  PRO  14           HG2      PRO  14 -16.410   5.153  -2.244
  101    HG3  PRO  14           HG1      PRO  14 -15.248   4.724  -3.515
  102    HD2  PRO  14           HD2      PRO  14 -16.131   3.140  -1.157
  103    HD3  PRO  14           HD1      PRO  14 -15.674   2.596  -2.784
  104    H    GLU  15           HN       GLU  15 -14.064   3.534   0.769
  105    HA   GLU  15           HA       GLU  15 -12.521   5.183   2.467
  106    HB2  GLU  15           HB2      GLU  15 -13.920   2.587   3.079
  107    HB3  GLU  15           HB1      GLU  15 -13.399   3.782   4.255
  108    HG2  GLU  15           HG2      GLU  15 -14.969   5.387   3.394
  109    HG3  GLU  15           HG1      GLU  15 -15.425   4.292   2.091
  110    H    LYS  16           HN       LYS  16 -12.309   1.678   1.809
  111    HA   LYS  16           HA       LYS  16  -9.886   1.426   3.316
  112    HB2  LYS  16           HB2      LYS  16 -11.669  -0.360   2.971
  113    HB3  LYS  16           HB1      LYS  16 -10.996  -0.585   1.366
  114    HG2  LYS  16           HG2      LYS  16  -8.883  -1.265   2.281
  115    HG3  LYS  16           HG1      LYS  16  -9.423  -0.880   3.917
  116    HD2  LYS  16           HD2      LYS  16 -11.213  -2.590   3.660
  117    HD3  LYS  16           HD1      LYS  16 -10.511  -3.027   2.102
  118    HE2  LYS  16           HE2      LYS  16  -9.027  -3.124   4.721
  119    HE3  LYS  16           HE1      LYS  16  -9.834  -4.507   3.987
  120    HZ1  LYS  16           HZ1      LYS  16  -7.486  -4.496   3.479
  121    HZ2  LYS  16           HZ2      LYS  16  -7.603  -2.962   2.783
  122    HZ3  LYS  16           HZ3      LYS  16  -8.383  -4.278   2.064
  123    H    LEU  17           HN       LEU  17 -10.732   1.836  -0.037
  124    HA   LEU  17           HA       LEU  17  -8.268   1.258  -1.216
  125    HB2  LEU  17           HB2      LEU  17 -10.345   1.589  -2.467
  126    HB3  LEU  17           HB1      LEU  17 -10.363   3.278  -2.009
  127    HG   LEU  17           HG       LEU  17  -8.256   3.600  -3.304
  128   HD11  LEU  17          HD11      LEU  17  -7.751   1.815  -4.998
  129   HD12  LEU  17          HD12      LEU  17  -8.771   0.731  -4.051
  130   HD13  LEU  17          HD13      LEU  17  -7.314   1.422  -3.338
  131   HD21  LEU  17          HD21      LEU  17 -10.402   4.164  -4.261
  132   HD22  LEU  17          HD22      LEU  17 -10.633   2.496  -4.787
  133   HD23  LEU  17          HD23      LEU  17  -9.352   3.477  -5.502
  134    H    ALA  18           HN       ALA  18  -9.507   4.197   0.293
  135    HA   ALA  18           HA       ALA  18  -7.278   5.841  -0.330
  136    HB1  ALA  18           HB1      ALA  18  -8.145   7.341   1.392
  137    HB2  ALA  18           HB2      ALA  18  -9.247   6.081   1.947
  138    HB3  ALA  18           HB3      ALA  18  -9.439   6.774   0.337
  139    H    LYS  19           HN       LYS  19  -8.075   3.725   2.377
  140    HA   LYS  19           HA       LYS  19  -5.876   4.281   4.031
  141    HB2  LYS  19           HB2      LYS  19  -7.873   2.911   4.660
  142    HB3  LYS  19           HB1      LYS  19  -7.263   1.620   3.638
  143    HG2  LYS  19           HG2      LYS  19  -5.198   1.602   5.072
  144    HG3  LYS  19           HG1      LYS  19  -6.046   2.697   6.167
  145    HD2  LYS  19           HD2      LYS  19  -7.885   0.991   6.290
  146    HD3  LYS  19           HD1      LYS  19  -6.836  -0.108   5.396
  147    HE2  LYS  19           HE2      LYS  19  -6.619  -0.613   7.718
  148    HE3  LYS  19           HE1      LYS  19  -5.131   0.177   7.195
  149    HZ1  LYS  19           HZ1      LYS  19  -5.924   2.241   8.153
  150    HZ2  LYS  19           HZ2      LYS  19  -5.912   1.026   9.326
  151    HZ3  LYS  19           HZ3      LYS  19  -7.371   1.506   8.622
  152    H    0A1  20           HN       0A1  20  -6.333   1.935   1.441
  153    HA   0A1  20           HA       0A1  20  -3.805   0.745   1.457
  154   HBC1  0A1  20           HB1      0A1  20  -5.755   1.225  -0.806
  155   HBC2  0A1  20           HB2      0A1  20  -5.684  -0.188   0.233
  156    HD1  0A1  20           HD1      0A1  20  -4.681   1.188  -2.854
  157    HD2  0A1  20           HD2      0A1  20  -3.478  -1.575   0.144
  158    HE1  0A1  20           HE1      0A1  20  -3.236   0.066  -4.484
  159    HE2  0A1  20           HE2      0A1  20  -2.026  -2.715  -1.481
  160   HMC1  0A1  20           HM1      0A1  20  -2.072  -2.831  -5.878
  161   HMC2  0A1  20           HM2      0A1  20  -1.730  -1.099  -5.830
  162   HMC3  0A1  20           HM3      0A1  20  -3.291  -1.699  -5.282
  163    H    GLN  21           HN       GLN  21  -5.012   3.531  -0.386
  164    HA   GLN  21           HA       GLN  21  -2.631   4.089  -1.772
  165    HB2  GLN  21           HB2      GLN  21  -4.908   5.892  -0.949
  166    HB3  GLN  21           HB1      GLN  21  -3.617   6.381  -2.036
  167    HG2  GLN  21           HG2      GLN  21  -5.545   4.124  -2.494
  168    HG3  GLN  21           HG1      GLN  21  -5.619   5.716  -3.248
  169   HE21  GLN  21          HE21      GLN  21  -5.332   3.045  -4.440
  170   HE22  GLN  21          HE22      GLN  21  -3.883   3.098  -5.379
  171    H    ALA  22           HN       ALA  22  -3.856   5.239   1.324
  172    HA   ALA  22           HA       ALA  22  -1.769   7.091   1.825
  173    HB1  ALA  22           HB1      ALA  22  -2.573   7.111   4.124
  174    HB2  ALA  22           HB2      ALA  22  -3.532   5.664   3.815
  175    HB3  ALA  22           HB3      ALA  22  -3.925   7.173   2.994
  176    H    ASP  23           HN       ASP  23  -2.098   3.662   2.343
  177    HA   ASP  23           HA       ASP  23   0.194   3.458   4.060
  178    HB2  ASP  23           HB2      ASP  23  -1.786   1.857   4.064
  179    HB3  ASP  23           HB1      ASP  23  -1.139   1.201   2.563
  180    H    LEU  24           HN       LEU  24  -0.507   3.175   0.652
  181    HA   LEU  24           HA       LEU  24   1.905   2.047  -0.218
  182    HB2  LEU  24           HB2      LEU  24   0.070   4.013  -1.573
  183    HB3  LEU  24           HB1      LEU  24   1.434   3.253  -2.369
  184    HG   LEU  24           HG       LEU  24  -1.005   1.853  -1.278
  185   HD11  LEU  24          HD11      LEU  24  -1.427   1.333  -3.626
  186   HD12  LEU  24          HD12      LEU  24  -0.015   2.284  -4.089
  187   HD13  LEU  24          HD13      LEU  24  -1.404   3.073  -3.341
  188   HD21  LEU  24          HD21      LEU  24   0.939   0.446  -0.968
  189   HD22  LEU  24          HD22      LEU  24   1.447   0.734  -2.631
  190   HD23  LEU  24          HD23      LEU  24  -0.033  -0.167  -2.304
  191    H    ALA  25           HN       ALA  25   1.107   5.244   0.859
  192    HA   ALA  25           HA       ALA  25   3.289   6.664  -0.165
  193    HB1  ALA  25           HB1      ALA  25   2.845   8.282   1.603
  194    HB2  ALA  25           HB2      ALA  25   1.833   7.102   2.438
  195    HB3  ALA  25           HB3      ALA  25   1.339   7.731   0.867
  196    H    LYS  26           HN       LYS  26   2.972   4.506   2.520
  197    HA   LYS  26           HA       LYS  26   5.655   5.074   3.496
  198    HB2  LYS  26           HB2      LYS  26   3.560   3.114   4.449
  199    HB3  LYS  26           HB1      LYS  26   5.106   3.396   5.230
  200    HG2  LYS  26           HG2      LYS  26   2.904   5.419   4.893
  201    HG3  LYS  26           HG1      LYS  26   3.313   4.565   6.380
  202    HD2  LYS  26           HD2      LYS  26   5.590   5.590   6.249
  203    HD3  LYS  26           HD1      LYS  26   5.019   6.552   4.886
  204    HE2  LYS  26           HE2      LYS  26   3.918   6.595   7.693
  205    HE3  LYS  26           HE1      LYS  26   4.913   7.840   6.942
  206    HZ1  LYS  26           HZ1      LYS  26   3.145   8.225   5.335
  207    HZ2  LYS  26           HZ2      LYS  26   2.584   8.446   6.914
  208    HZ3  LYS  26           HZ3      LYS  26   2.193   7.037   6.069
  209    H    0A1  27           HN       0A1  27   3.809   2.406   2.067
  210    HA   0A1  27           HA       0A1  27   5.875   0.502   2.084
  211   HBC1  0A1  27           HB1      0A1  27   3.411   0.753   0.358
  212   HBC2  0A1  27           HB2      0A1  27   3.622  -0.245   1.791
  213    HD1  0A1  27           HD1      0A1  27   3.595  -0.263  -1.714
  214    HD2  0A1  27           HD2      0A1  27   5.582  -2.027   1.605
  215    HE1  0A1  27           HE1      0A1  27   4.296  -2.128  -3.138
  216    HE2  0A1  27           HE2      0A1  27   6.283  -3.912   0.190
  217   HMC1  0A1  27           HM1      0A1  27   4.579  -5.545  -3.433
  218   HMC2  0A1  27           HM2      0A1  27   5.030  -4.072  -4.296
  219   HMC3  0A1  27           HM3      0A1  27   3.794  -4.009  -3.043
  220    H    GLN  28           HN       GLN  28   4.708   2.520  -0.623
  221    HA   GLN  28           HA       GLN  28   6.519   1.437  -2.489
  222    HB2  GLN  28           HB2      GLN  28   4.998   4.043  -2.534
  223    HB3  GLN  28           HB1      GLN  28   5.866   3.373  -3.909
  224    HG2  GLN  28           HG2      GLN  28   4.422   1.399  -3.850
  225    HG3  GLN  28           HG1      GLN  28   3.543   2.093  -2.489
  226   HE21  GLN  28          HE21      GLN  28   2.584   1.326  -5.119
  227   HE22  GLN  28          HE22      GLN  28   1.881   2.749  -5.807
  228    H    LYS  29           HN       LYS  29   6.849   3.932  -0.140
  229    HA   LYS  29           HA       LYS  29   9.048   5.305  -1.207
  230    HB2  LYS  29           HB2      LYS  29   7.791   6.252   0.599
  231    HB3  LYS  29           HB1      LYS  29   8.094   4.852   1.619
  232    HG2  LYS  29           HG2      LYS  29  10.436   5.413   1.730
  233    HG3  LYS  29           HG1      LYS  29  10.176   6.787   0.657
  234    HD2  LYS  29           HD2      LYS  29   8.861   7.915   2.281
  235    HD3  LYS  29           HD1      LYS  29   8.760   6.474   3.295
  236    HE2  LYS  29           HE2      LYS  29  11.282   8.009   2.680
  237    HE3  LYS  29           HE1      LYS  29  10.357   8.122   4.177
  238    HZ1  LYS  29           HZ1      LYS  29  12.194   6.627   4.475
  239    HZ2  LYS  29           HZ2      LYS  29  11.738   5.707   3.136
  240    HZ3  LYS  29           HZ3      LYS  29  10.760   5.732   4.514
  241    H    ASP  30           HN       ASP  30   8.971   2.760   1.309
  242    HA   ASP  30           HA       ASP  30  11.779   2.326   1.242
  243    HB2  ASP  30           HB2      ASP  30  10.295   1.735   3.169
  244    HB3  ASP  30           HB1      ASP  30   9.643   0.415   2.206
  245    H    LEU  31           HN       LEU  31   9.047   0.931  -0.424
  246    HA   LEU  31           HA       LEU  31  10.298  -1.339  -1.475
  247    HB2  LEU  31           HB2      LEU  31   7.825  -0.809  -1.385
  248    HB3  LEU  31           HB1      LEU  31   8.069   0.257  -2.740
  249    HG   LEU  31           HG       LEU  31   7.066  -2.021  -3.214
  250   HD11  LEU  31          HD11      LEU  31   9.543  -1.211  -4.702
  251   HD12  LEU  31          HD12      LEU  31   7.912  -0.595  -4.958
  252   HD13  LEU  31          HD13      LEU  31   8.279  -2.283  -5.305
  253   HD21  LEU  31          HD21      LEU  31   8.458  -3.922  -3.373
  254   HD22  LEU  31          HD22      LEU  31   8.686  -3.263  -1.753
  255   HD23  LEU  31          HD23      LEU  31   9.904  -2.989  -3.004
  256    H    ALA  32           HN       ALA  32  10.062   1.977  -2.685
  257    HA   ALA  32           HA       ALA  32  11.261   1.525  -5.198
  258    HB1  ALA  32           HB1      ALA  32  10.010   3.567  -4.629
  259    HB2  ALA  32           HB2      ALA  32  11.609   3.920  -5.283
  260    HB3  ALA  32           HB3      ALA  32  11.317   4.049  -3.548
  261    H    ASP  33           HN       ASP  33  12.604   2.210  -2.018
  262    HA   ASP  33           HA       ASP  33  15.304   2.490  -2.882
  263    HB2  ASP  33           HB2      ASP  33  14.492   3.345  -0.702
  264    HB3  ASP  33           HB1      ASP  33  14.232   1.690  -0.162
  265    H    0A1  34           HN       0A1  34  13.371  -0.163  -1.610
  266    HA   0A1  34           HA       0A1  34  15.362  -2.133  -1.511
  267   HBC1  0A1  34           HB1      0A1  34  12.403  -2.466  -1.990
  268   HBC2  0A1  34           HB2      0A1  34  13.155  -2.303  -0.412
  269    HD1  0A1  34           HD1      0A1  34  11.888  -4.595  -2.707
  270    HD2  0A1  34           HD2      0A1  34  15.120  -4.073   0.009
  271    HE1  0A1  34           HE1      0A1  34  12.193  -7.030  -2.612
  272    HE2  0A1  34           HE2      0A1  34  15.436  -6.500   0.116
  273   HMC1  0A1  34           HM1      0A1  34  14.737  -8.211   0.725
  274   HMC2  0A1  34           HM2      0A1  34  15.943  -8.413  -0.549
  275   HMC3  0A1  34           HM3      0A1  34  14.921  -9.768  -0.089
  276    HN1  NH2  35           HN1      NH2  35  13.733  -1.401  -3.523
  277    HN2  NH2  35           HN2      NH2  35  13.457  -1.421  -5.228
  Start of MODEL    2
    1    H1   ACE   0           HA1      ACE   0  14.707  -6.747   2.928
    2    H2   ACE   0           HA2      ACE   0  14.401  -7.427   1.330
    3    H3   ACE   0           HA3      ACE   0  13.535  -8.084   2.717
    4    HA   PRO   1           HA       PRO   1  10.964  -4.921   0.594
    5    HB2  PRO   1           HB2      PRO   1   8.746  -6.749   0.790
    6    HB3  PRO   1           HB1      PRO   1   9.585  -6.174  -0.656
    7    HG2  PRO   1           HG2      PRO   1   9.652  -8.754   0.276
    8    HG3  PRO   1           HG1      PRO   1  10.825  -8.030  -0.836
    9    HD2  PRO   1           HD2      PRO   1  11.065  -8.568   2.070
   10    HD3  PRO   1           HD1      PRO   1  12.315  -8.555   0.809
   11    HA   PRO   2           HA       PRO   2   9.187  -3.536   4.411
   12    HB2  PRO   2           HB2      PRO   2   7.566  -1.592   3.399
   13    HB3  PRO   2           HB1      PRO   2   9.324  -1.407   3.541
   14    HG2  PRO   2           HG2      PRO   2   7.684  -2.039   1.151
   15    HG3  PRO   2           HG1      PRO   2   9.130  -1.025   1.298
   16    HD2  PRO   2           HD2      PRO   2   9.165  -3.569   0.318
   17    HD3  PRO   2           HD1      PRO   2  10.554  -2.796   1.104
   18    H    THR   3           HN       THR   3   6.891  -2.889   5.191
   19    HA   THR   3           HA       THR   3   5.226  -5.136   5.019
   20    HB   THR   3           HB       THR   3   3.545  -3.616   6.173
   21    HG1  THR   3           HG1      THR   3   4.610  -1.674   5.210
   22   HG21  THR   3          HG21      THR   3   6.317  -3.836   7.344
   23   HG22  THR   3          HG22      THR   3   5.057  -5.065   7.424
   24   HG23  THR   3          HG23      THR   3   4.843  -3.526   8.258
   25    H    LYS   4           HN       LYS   4   4.497  -5.630   2.994
   26    HA   LYS   4           HA       LYS   4   3.310  -3.627   1.319
   27    HB2  LYS   4           HB2      LYS   4   3.114  -5.287  -0.338
   28    HB3  LYS   4           HB1      LYS   4   4.629  -5.618   0.470
   29    HG2  LYS   4           HG2      LYS   4   2.062  -7.082   1.028
   30    HG3  LYS   4           HG1      LYS   4   3.291  -7.629  -0.108
   31    HD2  LYS   4           HD2      LYS   4   4.924  -7.678   1.756
   32    HD3  LYS   4           HD1      LYS   4   3.618  -7.243   2.865
   33    HE2  LYS   4           HE2      LYS   4   4.018  -9.641   2.885
   34    HE3  LYS   4           HE1      LYS   4   2.415  -9.265   2.262
   35    HZ1  LYS   4           HZ1      LYS   4   3.445 -10.958   0.926
   36    HZ2  LYS   4           HZ2      LYS   4   4.797  -9.983   0.648
   37    HZ3  LYS   4           HZ3      LYS   4   3.296  -9.545   0.011
   38    HA   PRO   5           HA       PRO   5  -0.771  -4.237   2.986
   39    HB2  PRO   5           HB2      PRO   5  -2.052  -2.482   1.384
   40    HB3  PRO   5           HB1      PRO   5  -0.991  -1.945   2.700
   41    HG2  PRO   5           HG2      PRO   5  -0.459  -2.058  -0.218
   42    HG3  PRO   5           HG1      PRO   5   0.036  -0.847   0.980
   43    HD2  PRO   5           HD2      PRO   5   1.667  -2.851   0.021
   44    HD3  PRO   5           HD1      PRO   5   1.899  -2.008   1.565
   45    H    THR   6           HN       THR   6  -2.430  -5.577   2.470
   46    HA   THR   6           HA       THR   6  -2.359  -7.116   0.106
   47    HB   THR   6           HB       THR   6  -3.330  -8.055   2.107
   48    HG1  THR   6           HG1      THR   6  -4.582  -9.157   0.835
   49   HG21  THR   6          HG21      THR   6  -5.478  -5.950   1.869
   50   HG22  THR   6          HG22      THR   6  -4.226  -6.012   3.105
   51   HG23  THR   6          HG23      THR   6  -5.453  -7.273   3.034
   52    H    LYS   7           HN       LYS   7  -3.659  -7.055  -1.722
   53    HA   LYS   7           HA       LYS   7  -4.320  -4.359  -2.479
   54    HB2  LYS   7           HB2      LYS   7  -4.572  -6.851  -4.164
   55    HB3  LYS   7           HB1      LYS   7  -4.447  -5.189  -4.726
   56    HG2  LYS   7           HG2      LYS   7  -2.303  -6.868  -3.448
   57    HG3  LYS   7           HG1      LYS   7  -2.335  -6.207  -5.083
   58    HD2  LYS   7           HD2      LYS   7  -2.119  -3.963  -4.231
   59    HD3  LYS   7           HD1      LYS   7  -2.261  -4.539  -2.571
   60    HE2  LYS   7           HE2      LYS   7   0.047  -4.117  -2.995
   61    HE3  LYS   7           HE1      LYS   7  -0.176  -5.863  -2.932
   62    HZ1  LYS   7           HZ1      LYS   7  -0.188  -5.903  -5.348
   63    HZ2  LYS   7           HZ2      LYS   7   1.245  -5.226  -4.768
   64    HZ3  LYS   7           HZ3      LYS   7   0.037  -4.230  -5.401
   65    HA   PRO   8           HA       PRO   8  -8.605  -4.794  -1.466
   66    HB2  PRO   8           HB2      PRO   8  -9.116  -2.445  -3.128
   67    HB3  PRO   8           HB1      PRO   8  -9.220  -2.613  -1.368
   68    HG2  PRO   8           HG2      PRO   8  -7.325  -1.139  -2.580
   69    HG3  PRO   8           HG1      PRO   8  -7.068  -1.972  -1.035
   70    HD2  PRO   8           HD2      PRO   8  -6.175  -2.759  -3.773
   71    HD3  PRO   8           HD1      PRO   8  -5.325  -2.888  -2.220
   72    H    GLY   9           HN       GLY   9  -9.559  -6.467  -2.461
   73    HA2  GLY   9           HA2      GLY   9 -10.201  -6.231  -5.317
   74    HA3  GLY   9           HA1      GLY   9 -10.292  -7.705  -4.368
   75    H    ASP  10           HN       ASP  10 -11.874  -7.597  -2.546
   76    HA   ASP  10           HA       ASP  10 -14.421  -6.661  -3.595
   77    HB2  ASP  10           HB2      ASP  10 -14.428  -8.939  -2.851
   78    HB3  ASP  10           HB1      ASP  10 -13.689  -8.501  -1.316
   79    H    ASN  11           HN       ASN  11 -12.177  -5.997  -1.090
   80    HA   ASN  11           HA       ASN  11 -14.029  -4.280   0.372
   81    HB2  ASN  11           HB2      ASN  11 -12.278  -4.110   2.042
   82    HB3  ASN  11           HB1      ASN  11 -12.512  -5.801   1.618
   83   HD21  ASN  11          HD21      ASN  11 -10.216  -4.494   2.802
   84   HD22  ASN  11          HD22      ASN  11  -8.882  -4.804   1.747
   85    H    ALA  12           HN       ALA  12 -12.948  -3.768  -2.349
   86    HA   ALA  12           HA       ALA  12 -10.998  -1.685  -2.140
   87    HB1  ALA  12           HB1      ALA  12 -12.662  -2.544  -4.485
   88    HB2  ALA  12           HB2      ALA  12 -11.098  -3.223  -4.035
   89    HB3  ALA  12           HB3      ALA  12 -11.218  -1.536  -4.540
   90    H    THR  13           HN       THR  13 -13.546  -1.236  -0.760
   91    HA   THR  13           HA       THR  13 -15.035   0.795  -2.041
   92    HB   THR  13           HB       THR  13 -15.538   1.511   0.368
   93    HG1  THR  13           HG1      THR  13 -14.873   0.027   1.966
   94   HG21  THR  13          HG21      THR  13 -16.075  -1.352  -0.421
   95   HG22  THR  13          HG22      THR  13 -17.018   0.054  -0.916
   96   HG23  THR  13          HG23      THR  13 -16.973  -0.424   0.780
   97    HA   PRO  14           HA       PRO  14 -12.367   4.250  -2.149
   98    HB2  PRO  14           HB2      PRO  14 -14.059   6.234  -1.153
   99    HB3  PRO  14           HB1      PRO  14 -13.992   5.692  -2.839
  100    HG2  PRO  14           HG2      PRO  14 -15.919   4.983  -0.707
  101    HG3  PRO  14           HG1      PRO  14 -16.172   5.170  -2.453
  102    HD2  PRO  14           HD2      PRO  14 -16.040   2.752  -1.265
  103    HD3  PRO  14           HD1      PRO  14 -15.466   3.025  -2.918
  104    H    GLU  15           HN       GLU  15 -14.155   3.691   0.820
  105    HA   GLU  15           HA       GLU  15 -12.676   5.355   2.534
  106    HB2  GLU  15           HB2      GLU  15 -14.141   2.784   3.115
  107    HB3  GLU  15           HB1      GLU  15 -13.588   3.922   4.329
  108    HG2  GLU  15           HG2      GLU  15 -15.094   5.603   3.529
  109    HG3  GLU  15           HG1      GLU  15 -15.555   4.594   2.159
  110    H    LYS  16           HN       LYS  16 -12.340   1.906   1.749
  111    HA   LYS  16           HA       LYS  16 -10.000   1.638   3.421
  112    HB2  LYS  16           HB2      LYS  16 -11.872  -0.119   2.835
  113    HB3  LYS  16           HB1      LYS  16 -10.880  -0.418   1.418
  114    HG2  LYS  16           HG2      LYS  16  -9.859  -0.604   4.242
  115    HG3  LYS  16           HG1      LYS  16 -10.503  -1.971   3.339
  116    HD2  LYS  16           HD2      LYS  16  -8.749  -1.702   1.664
  117    HD3  LYS  16           HD1      LYS  16  -8.119  -0.300   2.536
  118    HE2  LYS  16           HE2      LYS  16  -7.687  -1.733   4.486
  119    HE3  LYS  16           HE1      LYS  16  -8.277  -3.125   3.582
  120    HZ1  LYS  16           HZ1      LYS  16  -6.485  -2.775   1.983
  121    HZ2  LYS  16           HZ2      LYS  16  -5.882  -3.043   3.539
  122    HZ3  LYS  16           HZ3      LYS  16  -5.903  -1.479   2.900
  123    H    LEU  17           HN       LEU  17 -10.769   2.022   0.033
  124    HA   LEU  17           HA       LEU  17  -8.306   1.341  -1.090
  125    HB2  LEU  17           HB2      LEU  17 -10.402   1.630  -2.343
  126    HB3  LEU  17           HB1      LEU  17 -10.341   3.353  -2.039
  127    HG   LEU  17           HG       LEU  17  -8.211   3.443  -3.352
  128   HD11  LEU  17          HD11      LEU  17  -8.923   0.565  -3.866
  129   HD12  LEU  17          HD12      LEU  17  -7.410   1.213  -3.229
  130   HD13  LEU  17          HD13      LEU  17  -7.854   1.500  -4.908
  131   HD21  LEU  17          HD21      LEU  17  -9.320   3.307  -5.504
  132   HD22  LEU  17          HD22      LEU  17 -10.392   4.028  -4.303
  133   HD23  LEU  17          HD23      LEU  17 -10.619   2.349  -4.794
  134    H    ALA  18           HN       ALA  18  -9.513   4.452   0.118
  135    HA   ALA  18           HA       ALA  18  -7.228   5.965  -0.602
  136    HB1  ALA  18           HB1      ALA  18  -8.066   7.634   0.972
  137    HB2  ALA  18           HB2      ALA  18  -9.205   6.457   1.626
  138    HB3  ALA  18           HB3      ALA  18  -9.367   7.009  -0.042
  139    H    LYS  19           HN       LYS  19  -8.099   4.137   2.279
  140    HA   LYS  19           HA       LYS  19  -5.876   4.797   3.877
  141    HB2  LYS  19           HB2      LYS  19  -7.933   3.682   4.697
  142    HB3  LYS  19           HB1      LYS  19  -7.489   2.236   3.806
  143    HG2  LYS  19           HG2      LYS  19  -5.476   2.017   5.194
  144    HG3  LYS  19           HG1      LYS  19  -5.971   3.444   6.109
  145    HD2  LYS  19           HD2      LYS  19  -8.054   2.289   6.738
  146    HD3  LYS  19           HD1      LYS  19  -7.509   0.857   5.866
  147    HE2  LYS  19           HE2      LYS  19  -5.585   0.675   7.357
  148    HE3  LYS  19           HE1      LYS  19  -6.109   2.120   8.219
  149    HZ1  LYS  19           HZ1      LYS  19  -6.756   0.115   9.389
  150    HZ2  LYS  19           HZ2      LYS  19  -7.618  -0.431   8.042
  151    HZ3  LYS  19           HZ3      LYS  19  -8.125   0.954   8.865
  152    H    0A1  20           HN       0A1  20  -6.458   2.238   1.531
  153    HA   0A1  20           HA       0A1  20  -3.999   0.901   1.715
  154   HBC1  0A1  20           HB1      0A1  20  -6.079   1.191  -0.440
  155   HBC2  0A1  20           HB2      0A1  20  -5.757  -0.194   0.591
  156    HD1  0A1  20           HD1      0A1  20  -5.217   1.269  -2.583
  157    HD2  0A1  20           HD2      0A1  20  -3.518  -1.443   0.218
  158    HE1  0A1  20           HE1      0A1  20  -3.905   0.250  -4.384
  159    HE2  0A1  20           HE2      0A1  20  -2.190  -2.475  -1.579
  160   HMC1  0A1  20           HM1      0A1  20  -2.793  -2.646  -5.887
  161   HMC2  0A1  20           HM2      0A1  20  -2.589  -0.894  -5.944
  162   HMC3  0A1  20           HM3      0A1  20  -3.992  -1.585  -5.142
  163    H    GLN  21           HN       GLN  21  -5.037   3.591  -0.355
  164    HA   GLN  21           HA       GLN  21  -2.625   3.904  -1.769
  165    HB2  GLN  21           HB2      GLN  21  -4.790   5.884  -1.066
  166    HB3  GLN  21           HB1      GLN  21  -3.454   6.251  -2.147
  167    HG2  GLN  21           HG2      GLN  21  -4.167   4.436  -3.624
  168    HG3  GLN  21           HG1      GLN  21  -5.518   4.109  -2.539
  169   HE21  GLN  21          HE21      GLN  21  -7.254   5.491  -2.497
  170   HE22  GLN  21          HE22      GLN  21  -7.506   6.722  -3.683
  171    H    ALA  22           HN       ALA  22  -3.793   5.341   1.225
  172    HA   ALA  22           HA       ALA  22  -1.620   7.066   1.683
  173    HB1  ALA  22           HB1      ALA  22  -3.733   7.262   2.888
  174    HB2  ALA  22           HB2      ALA  22  -2.377   7.124   4.008
  175    HB3  ALA  22           HB3      ALA  22  -3.417   5.732   3.706
  176    H    ASP  23           HN       ASP  23  -2.173   3.694   2.564
  177    HA   ASP  23           HA       ASP  23   0.216   3.405   4.076
  178    HB2  ASP  23           HB2      ASP  23  -1.789   1.882   4.213
  179    HB3  ASP  23           HB1      ASP  23  -1.302   1.208   2.659
  180    H    LEU  24           HN       LEU  24  -0.601   3.027   0.683
  181    HA   LEU  24           HA       LEU  24   1.762   1.789  -0.182
  182    HB2  LEU  24           HB2      LEU  24  -0.171   3.623  -1.560
  183    HB3  LEU  24           HB1      LEU  24   1.245   2.994  -2.378
  184    HG   LEU  24           HG       LEU  24  -0.997   1.341  -1.216
  185   HD11  LEU  24          HD11      LEU  24  -1.640   2.563  -3.214
  186   HD12  LEU  24          HD12      LEU  24  -1.492   0.838  -3.554
  187   HD13  LEU  24          HD13      LEU  24  -0.220   1.951  -4.059
  188   HD21  LEU  24          HD21      LEU  24   1.475   0.537  -2.748
  189   HD22  LEU  24          HD22      LEU  24   0.129  -0.532  -2.356
  190   HD23  LEU  24          HD23      LEU  24   1.113   0.155  -1.065
  191    H    ALA  25           HN       ALA  25   1.021   5.133   0.552
  192    HA   ALA  25           HA       ALA  25   3.292   6.292  -0.623
  193    HB1  ALA  25           HB1      ALA  25   2.873   8.202   0.835
  194    HB2  ALA  25           HB2      ALA  25   1.762   7.228   1.798
  195    HB3  ALA  25           HB3      ALA  25   1.373   7.610   0.121
  196    H    LYS  26           HN       LYS  26   2.846   4.487   2.261
  197    HA   LYS  26           HA       LYS  26   5.452   5.190   3.342
  198    HB2  LYS  26           HB2      LYS  26   3.517   3.099   4.348
  199    HB3  LYS  26           HB1      LYS  26   4.838   3.843   5.230
  200    HG2  LYS  26           HG2      LYS  26   2.322   5.219   4.316
  201    HG3  LYS  26           HG1      LYS  26   2.699   4.715   5.964
  202    HD2  LYS  26           HD2      LYS  26   4.638   6.243   5.954
  203    HD3  LYS  26           HD1      LYS  26   4.184   6.777   4.336
  204    HE2  LYS  26           HE2      LYS  26   2.498   7.044   6.823
  205    HE3  LYS  26           HE1      LYS  26   3.410   8.340   6.053
  206    HZ1  LYS  26           HZ1      LYS  26   2.035   8.083   4.081
  207    HZ2  LYS  26           HZ2      LYS  26   1.084   8.418   5.435
  208    HZ3  LYS  26           HZ3      LYS  26   1.156   6.844   4.825
  209    H    0A1  27           HN       0A1  27   3.737   2.410   1.995
  210    HA   0A1  27           HA       0A1  27   5.814   0.529   2.182
  211   HBC1  0A1  27           HB1      0A1  27   3.429   0.726   0.344
  212   HBC2  0A1  27           HB2      0A1  27   3.580  -0.234   1.808
  213    HD1  0A1  27           HD1      0A1  27   3.569  -0.397  -1.656
  214    HD2  0A1  27           HD2      0A1  27   5.634  -1.985   1.705
  215    HE1  0A1  27           HE1      0A1  27   4.267  -2.317  -3.005
  216    HE2  0A1  27           HE2      0A1  27   6.337  -3.927   0.361
  217   HMC1  0A1  27           HM1      0A1  27   4.590  -5.728  -3.156
  218   HMC2  0A1  27           HM2      0A1  27   5.047  -4.302  -4.095
  219   HMC3  0A1  27           HM3      0A1  27   3.810  -4.170  -2.851
  220    H    GLN  28           HN       GLN  28   4.777   2.481  -0.615
  221    HA   GLN  28           HA       GLN  28   6.748   1.475  -2.362
  222    HB2  GLN  28           HB2      GLN  28   5.184   4.055  -2.467
  223    HB3  GLN  28           HB1      GLN  28   6.158   3.425  -3.788
  224    HG2  GLN  28           HG2      GLN  28   4.734   1.502  -3.991
  225    HG3  GLN  28           HG1      GLN  28   3.822   1.979  -2.560
  226   HE21  GLN  28          HE21      GLN  28   2.903   1.517  -5.287
  227   HE22  GLN  28          HE22      GLN  28   2.142   2.987  -5.789
  228    H    LYS  29           HN       LYS  29   6.804   4.035  -0.004
  229    HA   LYS  29           HA       LYS  29   9.054   5.429  -0.925
  230    HB2  LYS  29           HB2      LYS  29   7.567   6.357   0.757
  231    HB3  LYS  29           HB1      LYS  29   7.969   5.057   1.870
  232    HG2  LYS  29           HG2      LYS  29  10.271   5.831   1.939
  233    HG3  LYS  29           HG1      LYS  29   9.862   7.144   0.840
  234    HD2  LYS  29           HD2      LYS  29   8.325   8.068   2.472
  235    HD3  LYS  29           HD1      LYS  29   8.634   6.713   3.560
  236    HE2  LYS  29           HE2      LYS  29  10.673   8.739   2.645
  237    HE3  LYS  29           HE1      LYS  29   9.887   8.712   4.222
  238    HZ1  LYS  29           HZ1      LYS  29  11.683   6.617   3.125
  239    HZ2  LYS  29           HZ2      LYS  29  10.886   6.527   4.614
  240    HZ3  LYS  29           HZ3      LYS  29  12.060   7.713   4.356
  241    H    ASP  30           HN       ASP  30   8.772   2.918   1.598
  242    HA   ASP  30           HA       ASP  30  11.572   2.611   1.923
  243    HB2  ASP  30           HB2      ASP  30   9.813   1.926   3.596
  244    HB3  ASP  30           HB1      ASP  30   9.452   0.552   2.558
  245    H    LEU  31           HN       LEU  31   9.165   1.069  -0.102
  246    HA   LEU  31           HA       LEU  31  10.732  -1.016  -1.140
  247    HB2  LEU  31           HB2      LEU  31   8.243  -0.726  -1.365
  248    HB3  LEU  31           HB1      LEU  31   8.555   0.514  -2.562
  249    HG   LEU  31           HG       LEU  31   9.782  -1.268  -3.897
  250   HD11  LEU  31          HD11      LEU  31  10.143  -2.934  -2.227
  251   HD12  LEU  31          HD12      LEU  31   9.017  -3.596  -3.410
  252   HD13  LEU  31          HD13      LEU  31   8.420  -3.013  -1.855
  253   HD21  LEU  31          HD21      LEU  31   6.825  -1.593  -3.403
  254   HD22  LEU  31          HD22      LEU  31   7.703  -2.165  -4.822
  255   HD23  LEU  31          HD23      LEU  31   7.575  -0.435  -4.503
  256    H    ALA  32           HN       ALA  32  10.389   2.360  -2.032
  257    HA   ALA  32           HA       ALA  32  11.885   2.334  -4.407
  258    HB1  ALA  32           HB1      ALA  32  11.600   4.570  -2.402
  259    HB2  ALA  32           HB2      ALA  32  10.489   4.226  -3.727
  260    HB3  ALA  32           HB3      ALA  32  12.141   4.734  -4.071
  261    H    ASP  33           HN       ASP  33  12.820   2.440  -1.035
  262    HA   ASP  33           HA       ASP  33  15.599   2.951  -1.576
  263    HB2  ASP  33           HB2      ASP  33  14.532   3.549   0.596
  264    HB3  ASP  33           HB1      ASP  33  14.331   1.834   0.937
  265    H    0A1  34           HN       0A1  34  13.529   0.188  -1.267
  266    HA   0A1  34           HA       0A1  34  15.714  -1.698  -1.175
  267   HBC1  0A1  34           HB1      0A1  34  12.749  -2.150  -1.501
  268   HBC2  0A1  34           HB2      0A1  34  13.627  -2.186   0.020
  269    HD1  0A1  34           HD1      0A1  34  12.179  -4.209  -2.350
  270    HD2  0A1  34           HD2      0A1  34  15.800  -3.846  -0.151
  271    HE1  0A1  34           HE1      0A1  34  12.610  -6.600  -2.680
  272    HE2  0A1  34           HE2      0A1  34  16.241  -6.238  -0.466
  273   HMC1  0A1  34           HM1      0A1  34  13.602  -9.638  -1.492
  274   HMC2  0A1  34           HM2      0A1  34  13.342  -8.807  -3.027
  275   HMC3  0A1  34           HM3      0A1  34  12.691  -8.129  -1.542
  276    HN1  NH2  35           HN1      NH2  35  16.368  -1.047  -2.827
  277    HN2  NH2  35           HN2      NH2  35  16.582  -1.310  -4.520
  Start of MODEL    3
    1    H1   ACE   0           HA1      ACE   0  13.303  -9.084   2.355
    2    H2   ACE   0           HA2      ACE   0  12.141  -9.549   1.114
    3    H3   ACE   0           HA3      ACE   0  11.645  -9.592   2.804
    4    HA   PRO   1           HA       PRO   1  10.940  -5.351   0.597
    5    HB2  PRO   1           HB2      PRO   1   8.213  -5.669   0.241
    6    HB3  PRO   1           HB1      PRO   1   9.426  -5.921  -1.023
    7    HG2  PRO   1           HG2      PRO   1   8.020  -7.916   0.666
    8    HG3  PRO   1           HG1      PRO   1   8.487  -8.004  -1.045
    9    HD2  PRO   1           HD2      PRO   1   9.869  -9.280   0.881
   10    HD3  PRO   1           HD1      PRO   1  10.653  -8.610  -0.563
   11    HA   PRO   2           HA       PRO   2   9.203  -3.642   4.351
   12    HB2  PRO   2           HB2      PRO   2   7.599  -1.656   3.325
   13    HB3  PRO   2           HB1      PRO   2   9.357  -1.512   3.514
   14    HG2  PRO   2           HG2      PRO   2   7.767  -2.125   1.082
   15    HG3  PRO   2           HG1      PRO   2   9.221  -1.122   1.265
   16    HD2  PRO   2           HD2      PRO   2   9.322  -3.617   0.261
   17    HD3  PRO   2           HD1      PRO   2  10.641  -2.931   1.228
   18    H    THR   3           HN       THR   3   6.959  -2.859   5.187
   19    HA   THR   3           HA       THR   3   5.193  -5.025   5.136
   20    HB   THR   3           HB       THR   3   3.593  -3.404   6.244
   21    HG1  THR   3           HG1      THR   3   4.727  -1.547   5.145
   22   HG21  THR   3          HG21      THR   3   6.384  -3.605   7.374
   23   HG22  THR   3          HG22      THR   3   5.107  -4.810   7.547
   24   HG23  THR   3          HG23      THR   3   4.928  -3.222   8.294
   25    H    LYS   4           HN       LYS   4   4.336  -5.618   3.173
   26    HA   LYS   4           HA       LYS   4   3.353  -3.589   1.389
   27    HB2  LYS   4           HB2      LYS   4   2.703  -5.521  -0.063
   28    HB3  LYS   4           HB1      LYS   4   4.412  -5.390   0.286
   29    HG2  LYS   4           HG2      LYS   4   2.926  -7.120   2.119
   30    HG3  LYS   4           HG1      LYS   4   2.956  -7.665   0.441
   31    HD2  LYS   4           HD2      LYS   4   5.459  -7.304   0.506
   32    HD3  LYS   4           HD1      LYS   4   5.295  -7.098   2.251
   33    HE2  LYS   4           HE2      LYS   4   5.930  -9.387   1.636
   34    HE3  LYS   4           HE1      LYS   4   4.369  -9.325   2.453
   35    HZ1  LYS   4           HZ1      LYS   4   4.755  -9.524  -0.487
   36    HZ2  LYS   4           HZ2      LYS   4   3.270  -9.533   0.324
   37    HZ3  LYS   4           HZ3      LYS   4   4.353 -10.813   0.531
   38    HA   PRO   5           HA       PRO   5  -0.731  -3.751   2.939
   39    HB2  PRO   5           HB2      PRO   5  -1.785  -2.215   0.832
   40    HB3  PRO   5           HB1      PRO   5  -1.070  -1.593   2.324
   41    HG2  PRO   5           HG2      PRO   5  -0.053  -1.285  -0.265
   42    HG3  PRO   5           HG1      PRO   5   0.780  -0.916   1.256
   43    HD2  PRO   5           HD2      PRO   5   1.045  -3.286  -0.504
   44    HD3  PRO   5           HD1      PRO   5   2.235  -2.508   0.558
   45    H    THR   6           HN       THR   6  -2.806  -4.582   2.556
   46    HA   THR   6           HA       THR   6  -2.934  -6.773   0.753
   47    HB   THR   6           HB       THR   6  -4.100  -6.765   2.928
   48    HG1  THR   6           HG1      THR   6  -5.176  -8.237   1.873
   49   HG21  THR   6          HG21      THR   6  -5.985  -4.796   1.628
   50   HG22  THR   6          HG22      THR   6  -4.857  -4.427   2.932
   51   HG23  THR   6          HG23      THR   6  -6.192  -5.542   3.212
   52    H    LYS   7           HN       LYS   7  -4.320  -7.053  -1.047
   53    HA   LYS   7           HA       LYS   7  -4.512  -4.598  -2.591
   54    HB2  LYS   7           HB2      LYS   7  -5.034  -7.428  -3.508
   55    HB3  LYS   7           HB1      LYS   7  -4.741  -6.022  -4.522
   56    HG2  LYS   7           HG2      LYS   7  -2.771  -7.396  -2.707
   57    HG3  LYS   7           HG1      LYS   7  -2.759  -7.358  -4.471
   58    HD2  LYS   7           HD2      LYS   7  -2.369  -4.954  -4.433
   59    HD3  LYS   7           HD1      LYS   7  -2.442  -4.954  -2.673
   60    HE2  LYS   7           HE2      LYS   7  -0.408  -6.434  -4.338
   61    HE3  LYS   7           HE1      LYS   7  -0.132  -4.902  -3.513
   62    HZ1  LYS   7           HZ1      LYS   7   0.719  -6.728  -2.212
   63    HZ2  LYS   7           HZ2      LYS   7  -0.787  -7.490  -2.213
   64    HZ3  LYS   7           HZ3      LYS   7  -0.587  -6.020  -1.399
   65    HA   PRO   8           HA       PRO   8  -8.853  -4.236  -1.827
   66    HB2  PRO   8           HB2      PRO   8  -9.408  -2.368  -3.725
   67    HB3  PRO   8           HB1      PRO   8  -8.586  -1.986  -2.200
   68    HG2  PRO   8           HG2      PRO   8  -7.438  -2.386  -4.910
   69    HG3  PRO   8           HG1      PRO   8  -7.008  -1.198  -3.664
   70    HD2  PRO   8           HD2      PRO   8  -5.560  -3.447  -4.120
   71    HD3  PRO   8           HD1      PRO   8  -5.675  -2.669  -2.528
   72    H    GLY   9           HN       GLY   9  -9.580  -6.288  -2.471
   73    HA2  GLY   9           HA2      GLY   9 -10.397  -6.521  -5.283
   74    HA3  GLY   9           HA1      GLY   9 -10.395  -7.823  -4.109
   75    H    ASP  10           HN       ASP  10 -11.933  -7.610  -2.323
   76    HA   ASP  10           HA       ASP  10 -14.474  -6.478  -3.223
   77    HB2  ASP  10           HB2      ASP  10 -15.475  -7.909  -1.516
   78    HB3  ASP  10           HB1      ASP  10 -14.433  -8.860  -2.559
   79    H    ASN  11           HN       ASN  11 -11.922  -5.496  -1.589
   80    HA   ASN  11           HA       ASN  11 -13.421  -3.987   0.445
   81    HB2  ASN  11           HB2      ASN  11 -11.319  -3.815   1.670
   82    HB3  ASN  11           HB1      ASN  11 -11.696  -5.502   1.353
   83   HD21  ASN  11          HD21      ASN  11  -9.500  -2.921   0.801
   84   HD22  ASN  11          HD22      ASN  11  -8.321  -3.830  -0.078
   85    H    ALA  12           HN       ALA  12 -12.972  -3.469  -2.445
   86    HA   ALA  12           HA       ALA  12 -11.017  -1.378  -2.663
   87    HB1  ALA  12           HB1      ALA  12 -13.142  -2.272  -4.602
   88    HB2  ALA  12           HB2      ALA  12 -11.491  -2.888  -4.516
   89    HB3  ALA  12           HB3      ALA  12 -11.784  -1.207  -4.969
   90    H    THR  13           HN       THR  13 -13.686  -1.259  -0.998
   91    HA   THR  13           HA       THR  13 -15.093   1.011  -1.809
   92    HB   THR  13           HB       THR  13 -15.322   1.250   0.809
   93    HG1  THR  13           HG1      THR  13 -14.447  -0.343   1.926
   94   HG21  THR  13          HG21      THR  13 -17.097   0.500  -0.679
   95   HG22  THR  13          HG22      THR  13 -17.053  -0.485   0.782
   96   HG23  THR  13          HG23      THR  13 -16.389  -1.114  -0.727
   97    HA   PRO  14           HA       PRO  14 -12.252   4.333  -1.694
   98    HB2  PRO  14           HB2      PRO  14 -14.374   5.812  -0.206
   99    HB3  PRO  14           HB1      PRO  14 -13.502   6.269  -1.682
  100    HG2  PRO  14           HG2      PRO  14 -16.002   5.430  -1.809
  101    HG3  PRO  14           HG1      PRO  14 -14.812   4.953  -3.037
  102    HD2  PRO  14           HD2      PRO  14 -15.955   3.357  -0.806
  103    HD3  PRO  14           HD1      PRO  14 -15.463   2.843  -2.428
  104    H    GLU  15           HN       GLU  15 -13.919   3.529   1.309
  105    HA   GLU  15           HA       GLU  15 -12.374   5.104   3.036
  106    HB2  GLU  15           HB2      GLU  15 -13.795   2.515   3.600
  107    HB3  GLU  15           HB1      GLU  15 -13.201   3.635   4.814
  108    HG2  GLU  15           HG2      GLU  15 -15.402   4.072   2.829
  109    HG3  GLU  15           HG1      GLU  15 -15.518   4.014   4.584
  110    H    LYS  16           HN       LYS  16 -12.007   1.700   2.071
  111    HA   LYS  16           HA       LYS  16  -9.499   1.545   3.543
  112    HB2  LYS  16           HB2      LYS  16 -11.272  -0.311   3.458
  113    HB3  LYS  16           HB1      LYS  16 -10.684  -0.632   1.834
  114    HG2  LYS  16           HG2      LYS  16  -8.488  -1.136   2.668
  115    HG3  LYS  16           HG1      LYS  16  -8.958  -0.666   4.302
  116    HD2  LYS  16           HD2      LYS  16 -10.663  -2.495   4.251
  117    HD3  LYS  16           HD1      LYS  16  -9.981  -3.007   2.706
  118    HE2  LYS  16           HE2      LYS  16  -7.840  -3.422   3.740
  119    HE3  LYS  16           HE1      LYS  16  -8.431  -2.800   5.280
  120    HZ1  LYS  16           HZ1      LYS  16  -9.430  -5.222   3.885
  121    HZ2  LYS  16           HZ2      LYS  16 -10.034  -4.618   5.342
  122    HZ3  LYS  16           HZ3      LYS  16  -8.449  -5.201   5.262
  123    H    LEU  17           HN       LEU  17 -10.702   1.807   0.300
  124    HA   LEU  17           HA       LEU  17  -8.401   1.112  -1.127
  125    HB2  LEU  17           HB2      LEU  17 -10.605   1.374  -2.142
  126    HB3  LEU  17           HB1      LEU  17 -10.577   3.089  -1.793
  127    HG   LEU  17           HG       LEU  17  -8.675   3.347  -3.360
  128   HD11  LEU  17          HD11      LEU  17  -7.665   1.198  -3.337
  129   HD12  LEU  17          HD12      LEU  17  -8.304   1.445  -4.961
  130   HD13  LEU  17          HD13      LEU  17  -9.169   0.416  -3.820
  131   HD21  LEU  17          HD21      LEU  17 -10.012   3.061  -5.386
  132   HD22  LEU  17          HD22      LEU  17 -10.964   3.754  -4.073
  133   HD23  LEU  17          HD23      LEU  17 -11.146   2.050  -4.490
  134    H    ALA  18           HN       ALA  18  -9.485   4.285   0.087
  135    HA   ALA  18           HA       ALA  18  -7.183   5.686  -0.838
  136    HB1  ALA  18           HB1      ALA  18  -7.947   7.508   0.585
  137    HB2  ALA  18           HB2      ALA  18  -9.089   6.425   1.382
  138    HB3  ALA  18           HB3      ALA  18  -9.293   6.822  -0.323
  139    H    LYS  19           HN       LYS  19  -7.935   3.886   2.063
  140    HA   LYS  19           HA       LYS  19  -5.664   4.712   3.559
  141    HB2  LYS  19           HB2      LYS  19  -7.629   3.630   4.594
  142    HB3  LYS  19           HB1      LYS  19  -7.253   2.144   3.738
  143    HG2  LYS  19           HG2      LYS  19  -5.274   1.810   5.001
  144    HG3  LYS  19           HG1      LYS  19  -5.361   3.434   5.685
  145    HD2  LYS  19           HD2      LYS  19  -6.081   1.772   7.313
  146    HD3  LYS  19           HD1      LYS  19  -7.423   2.825   6.864
  147    HE2  LYS  19           HE2      LYS  19  -8.165   1.067   5.256
  148    HE3  LYS  19           HE1      LYS  19  -6.905   0.016   5.897
  149    HZ1  LYS  19           HZ1      LYS  19  -9.076  -0.400   6.913
  150    HZ2  LYS  19           HZ2      LYS  19  -9.120   1.186   7.492
  151    HZ3  LYS  19           HZ3      LYS  19  -7.944   0.113   8.056
  152    H    0A1  20           HN       0A1  20  -6.317   2.136   1.267
  153    HA   0A1  20           HA       0A1  20  -3.824   0.843   1.337
  154   HBC1  0A1  20           HB1      0A1  20  -5.846   1.187  -0.889
  155   HBC2  0A1  20           HB2      0A1  20  -5.727  -0.161   0.232
  156    HD1  0A1  20           HD1      0A1  20  -5.127   0.752  -3.029
  157    HD2  0A1  20           HD2      0A1  20  -3.241  -1.257   0.200
  158    HE1  0A1  20           HE1      0A1  20  -3.716  -0.454  -4.621
  159    HE2  0A1  20           HE2      0A1  20  -1.808  -2.477  -1.379
  160   HMC1  0A1  20           HM1      0A1  20  -2.355  -1.115  -5.647
  161   HMC2  0A1  20           HM2      0A1  20  -3.361  -2.538  -5.375
  162   HMC3  0A1  20           HM3      0A1  20  -1.724  -2.731  -5.990
  163    H    GLN  21           HN       GLN  21  -5.014   3.545  -0.629
  164    HA   GLN  21           HA       GLN  21  -2.683   3.944  -2.146
  165    HB2  GLN  21           HB2      GLN  21  -4.754   5.969  -1.277
  166    HB3  GLN  21           HB1      GLN  21  -3.574   6.215  -2.553
  167    HG2  GLN  21           HG2      GLN  21  -5.830   4.233  -2.521
  168    HG3  GLN  21           HG1      GLN  21  -5.689   5.672  -3.529
  169   HE21  GLN  21          HE21      GLN  21  -6.050   2.896  -4.298
  170   HE22  GLN  21          HE22      GLN  21  -4.717   2.491  -5.323
  171    H    ALA  22           HN       ALA  22  -3.717   5.260   0.954
  172    HA   ALA  22           HA       ALA  22  -1.465   6.965   1.303
  173    HB1  ALA  22           HB1      ALA  22  -3.349   5.833   3.365
  174    HB2  ALA  22           HB2      ALA  22  -3.585   7.331   2.463
  175    HB3  ALA  22           HB3      ALA  22  -2.245   7.189   3.600
  176    H    ASP  23           HN       ASP  23  -2.151   3.620   2.082
  177    HA   ASP  23           HA       ASP  23   0.147   3.257   3.748
  178    HB2  ASP  23           HB2      ASP  23  -1.957   1.806   3.713
  179    HB3  ASP  23           HB1      ASP  23  -1.307   1.079   2.247
  180    H    LEU  24           HN       LEU  24  -0.568   2.950   0.330
  181    HA   LEU  24           HA       LEU  24   1.847   1.772  -0.491
  182    HB2  LEU  24           HB2      LEU  24  -0.031   3.653  -1.893
  183    HB3  LEU  24           HB1      LEU  24   1.392   2.987  -2.671
  184    HG   LEU  24           HG       LEU  24  -0.923   1.386  -1.583
  185   HD11  LEU  24          HD11      LEU  24  -1.378   0.908  -3.937
  186   HD12  LEU  24          HD12      LEU  24  -0.077   2.003  -4.405
  187   HD13  LEU  24          HD13      LEU  24  -1.505   2.631  -3.585
  188   HD21  LEU  24          HD21      LEU  24   1.170   0.159  -1.405
  189   HD22  LEU  24          HD22      LEU  24   1.546   0.526  -3.088
  190   HD23  LEU  24          HD23      LEU  24   0.172  -0.508  -2.695
  191    H    ALA  25           HN       ALA  25   1.001   5.049   0.360
  192    HA   ALA  25           HA       ALA  25   3.327   6.323  -0.592
  193    HB1  ALA  25           HB1      ALA  25   1.592   7.114   1.741
  194    HB2  ALA  25           HB2      ALA  25   1.294   7.539   0.056
  195    HB3  ALA  25           HB3      ALA  25   2.725   8.156   0.881
  196    H    LYS  26           HN       LYS  26   2.692   4.344   2.125
  197    HA   LYS  26           HA       LYS  26   5.208   4.979   3.443
  198    HB2  LYS  26           HB2      LYS  26   3.117   2.888   4.084
  199    HB3  LYS  26           HB1      LYS  26   4.492   3.302   5.092
  200    HG2  LYS  26           HG2      LYS  26   3.601   5.508   5.482
  201    HG3  LYS  26           HG1      LYS  26   2.272   5.198   4.362
  202    HD2  LYS  26           HD2      LYS  26   1.468   3.402   5.813
  203    HD3  LYS  26           HD1      LYS  26   2.800   3.705   6.930
  204    HE2  LYS  26           HE2      LYS  26   0.736   4.740   7.712
  205    HE3  LYS  26           HE1      LYS  26   1.960   5.951   7.343
  206    HZ1  LYS  26           HZ1      LYS  26  -0.295   5.190   5.569
  207    HZ2  LYS  26           HZ2      LYS  26   0.865   6.373   5.240
  208    HZ3  LYS  26           HZ3      LYS  26  -0.221   6.588   6.516
  209    H    0A1  27           HN       0A1  27   3.623   2.338   1.730
  210    HA   0A1  27           HA       0A1  27   5.645   0.425   1.961
  211   HBC1  0A1  27           HB1      0A1  27   3.600   0.766  -0.243
  212   HBC2  0A1  27           HB2      0A1  27   3.372  -0.143   1.247
  213    HD1  0A1  27           HD1      0A1  27   5.183  -2.007   1.664
  214    HD2  0A1  27           HD2      0A1  27   4.207  -0.417  -2.149
  215    HE1  0A1  27           HE1      0A1  27   6.102  -4.028   0.595
  216    HE2  0A1  27           HE2      0A1  27   5.098  -2.426  -3.226
  217   HMC1  0A1  27           HM1      0A1  27   6.558  -3.503  -3.724
  218   HMC2  0A1  27           HM2      0A1  27   5.058  -4.436  -3.704
  219   HMC3  0A1  27           HM3      0A1  27   6.603  -5.270  -3.826
  220    H    GLN  28           HN       GLN  28   4.903   2.498  -0.853
  221    HA   GLN  28           HA       GLN  28   7.176   1.694  -2.318
  222    HB2  GLN  28           HB2      GLN  28   5.376   4.100  -2.561
  223    HB3  GLN  28           HB1      GLN  28   6.684   3.765  -3.688
  224    HG2  GLN  28           HG2      GLN  28   5.653   1.646  -4.283
  225    HG3  GLN  28           HG1      GLN  28   4.359   1.938  -3.122
  226   HE21  GLN  28          HE21      GLN  28   2.819   1.797  -4.769
  227   HE22  GLN  28          HE22      GLN  28   2.573   3.083  -5.897
  228    H    LYS  29           HN       LYS  29   6.718   4.020   0.174
  229    HA   LYS  29           HA       LYS  29   8.964   5.646  -0.221
  230    HB2  LYS  29           HB2      LYS  29   7.209   6.276   1.306
  231    HB3  LYS  29           HB1      LYS  29   7.463   4.825   2.266
  232    HG2  LYS  29           HG2      LYS  29   9.724   5.664   2.819
  233    HG3  LYS  29           HG1      LYS  29   9.315   7.164   1.987
  234    HD2  LYS  29           HD2      LYS  29   7.445   7.511   3.517
  235    HD3  LYS  29           HD1      LYS  29   7.832   6.001   4.340
  236    HE2  LYS  29           HE2      LYS  29  10.056   6.940   4.906
  237    HE3  LYS  29           HE1      LYS  29   9.553   8.470   4.188
  238    HZ1  LYS  29           HZ1      LYS  29   7.764   8.597   5.804
  239    HZ2  LYS  29           HZ2      LYS  29   9.260   8.482   6.579
  240    HZ3  LYS  29           HZ3      LYS  29   8.249   7.130   6.494
  241    H    ASP  30           HN       ASP  30   8.541   2.940   2.073
  242    HA   ASP  30           HA       ASP  30  11.306   2.721   2.662
  243    HB2  ASP  30           HB2      ASP  30   9.399   1.893   4.100
  244    HB3  ASP  30           HB1      ASP  30   9.225   0.551   2.975
  245    H    LEU  31           HN       LEU  31   9.211   1.292   0.284
  246    HA   LEU  31           HA       LEU  31  10.806  -0.821  -0.619
  247    HB2  LEU  31           HB2      LEU  31   8.409  -0.349  -1.200
  248    HB3  LEU  31           HB1      LEU  31   8.975   0.918  -2.267
  249    HG   LEU  31           HG       LEU  31  10.279  -0.914  -3.487
  250   HD11  LEU  31          HD11      LEU  31  10.131  -2.653  -1.810
  251   HD12  LEU  31          HD12      LEU  31   9.304  -3.167  -3.278
  252   HD13  LEU  31          HD13      LEU  31   8.370  -2.614  -1.888
  253   HD21  LEU  31          HD21      LEU  31   7.264  -0.911  -3.497
  254   HD22  LEU  31          HD22      LEU  31   8.292  -1.546  -4.781
  255   HD23  LEU  31          HD23      LEU  31   8.316   0.176  -4.404
  256    H    ALA  32           HN       ALA  32  10.899   2.598  -1.284
  257    HA   ALA  32           HA       ALA  32  12.571   2.592  -3.538
  258    HB1  ALA  32           HB1      ALA  32  12.348   4.696  -1.391
  259    HB2  ALA  32           HB2      ALA  32  11.306   4.555  -2.806
  260    HB3  ALA  32           HB3      ALA  32  13.017   4.923  -3.006
  261    H    ASP  33           HN       ASP  33  13.275   2.253  -0.132
  262    HA   ASP  33           HA       ASP  33  16.141   2.519  -0.540
  263    HB2  ASP  33           HB2      ASP  33  15.090   3.294   1.572
  264    HB3  ASP  33           HB1      ASP  33  14.608   1.638   1.923
  265    H    0A1  34           HN       0A1  34  13.716   0.089  -0.413
  266    HA   0A1  34           HA       0A1  34  15.390  -2.144   0.107
  267   HBC1  0A1  34           HB1      0A1  34  12.672  -1.972  -1.179
  268   HBC2  0A1  34           HB2      0A1  34  12.993  -2.224   0.530
  269    HD1  0A1  34           HD1      0A1  34  14.687  -4.315   0.928
  270    HD2  0A1  34           HD2      0A1  34  12.044  -3.835  -2.372
  271    HE1  0A1  34           HE1      0A1  34  14.706  -6.737   0.569
  272    HE2  0A1  34           HE2      0A1  34  12.050  -6.261  -2.738
  273   HMC1  0A1  34           HM1      0A1  34  13.094  -7.811  -3.314
  274   HMC2  0A1  34           HM2      0A1  34  11.677  -8.293  -2.379
  275   HMC3  0A1  34           HM3      0A1  34  12.952  -9.461  -2.698
  276    HN1  NH2  35           HN1      NH2  35  14.071  -0.788  -2.663
  277    HN2  NH2  35           HN2      NH2  35  14.986  -1.423  -3.986
  Start of MODEL    4
    1    H1   ACE   0           HA1      ACE   0  14.627  -7.168   2.971
    2    H2   ACE   0           HA2      ACE   0  13.350  -7.839   3.983
    3    H3   ACE   0           HA3      ACE   0  14.322  -6.508   4.606
    4    HA   PRO   1           HA       PRO   1  11.247  -4.876   1.161
    5    HB2  PRO   1           HB2      PRO   1   9.026  -6.754   1.664
    6    HB3  PRO   1           HB1      PRO   1   9.686  -6.187   0.121
    7    HG2  PRO   1           HG2      PRO   1  10.060  -8.686   0.963
    8    HG3  PRO   1           HG1      PRO   1  11.304  -7.803   0.054
    9    HD2  PRO   1           HD2      PRO   1  11.146  -8.349   2.987
   10    HD3  PRO   1           HD1      PRO   1  12.555  -8.372   1.906
   11    HA   PRO   2           HA       PRO   2   9.166  -2.787   4.469
   12    HB2  PRO   2           HB2      PRO   2   7.410  -1.406   2.639
   13    HB3  PRO   2           HB1      PRO   2   8.846  -0.782   3.459
   14    HG2  PRO   2           HG2      PRO   2   8.662  -1.180   0.765
   15    HG3  PRO   2           HG1      PRO   2  10.178  -1.127   1.679
   16    HD2  PRO   2           HD2      PRO   2   8.693  -3.477   0.631
   17    HD3  PRO   2           HD1      PRO   2  10.440  -3.219   0.799
   18    H    THR   3           HN       THR   3   6.882  -2.199   5.191
   19    HA   THR   3           HA       THR   3   5.261  -4.499   5.251
   20    HB   THR   3           HB       THR   3   3.564  -2.915   6.286
   21    HG1  THR   3           HG1      THR   3   5.045  -1.096   5.155
   22   HG21  THR   3          HG21      THR   3   5.110  -4.231   7.641
   23   HG22  THR   3          HG22      THR   3   4.867  -2.635   8.350
   24   HG23  THR   3          HG23      THR   3   6.346  -2.988   7.457
   25    H    LYS   4           HN       LYS   4   4.495  -5.194   3.321
   26    HA   LYS   4           HA       LYS   4   3.347  -3.304   1.455
   27    HB2  LYS   4           HB2      LYS   4   3.064  -5.343   0.009
   28    HB3  LYS   4           HB1      LYS   4   4.716  -4.930   0.434
   29    HG2  LYS   4           HG2      LYS   4   4.341  -6.649   2.362
   30    HG3  LYS   4           HG1      LYS   4   3.051  -7.236   1.310
   31    HD2  LYS   4           HD2      LYS   4   5.929  -6.869   0.494
   32    HD3  LYS   4           HD1      LYS   4   5.197  -8.410   0.948
   33    HE2  LYS   4           HE2      LYS   4   3.654  -8.244  -0.926
   34    HE3  LYS   4           HE1      LYS   4   4.319  -6.668  -1.354
   35    HZ1  LYS   4           HZ1      LYS   4   5.237  -8.419  -2.735
   36    HZ2  LYS   4           HZ2      LYS   4   5.810  -9.237  -1.372
   37    HZ3  LYS   4           HZ3      LYS   4   6.449  -7.729  -1.781
   38    HA   PRO   5           HA       PRO   5  -0.758  -4.245   2.891
   39    HB2  PRO   5           HB2      PRO   5  -2.023  -2.386   1.354
   40    HB3  PRO   5           HB1      PRO   5  -1.149  -1.975   2.837
   41    HG2  PRO   5           HG2      PRO   5  -0.426  -1.464   0.051
   42    HG3  PRO   5           HG1      PRO   5   0.120  -0.660   1.531
   43    HD2  PRO   5           HD2      PRO   5   1.512  -2.621   0.006
   44    HD3  PRO   5           HD1      PRO   5   2.014  -1.871   1.530
   45    H    THR   6           HN       THR   6  -2.238  -5.675   2.169
   46    HA   THR   6           HA       THR   6  -1.828  -6.965  -0.324
   47    HB   THR   6           HB       THR   6  -2.713  -8.118   1.708
   48    HG1  THR   6           HG1      THR   6  -4.190  -9.405   0.501
   49   HG21  THR   6          HG21      THR   6  -5.107  -7.960   2.213
   50   HG22  THR   6          HG22      THR   6  -5.279  -6.679   1.012
   51   HG23  THR   6          HG23      THR   6  -4.300  -6.411   2.455
   52    H    LYS   7           HN       LYS   7  -3.501  -7.237  -1.999
   53    HA   LYS   7           HA       LYS   7  -4.336  -4.623  -2.831
   54    HB2  LYS   7           HB2      LYS   7  -4.280  -7.322  -4.115
   55    HB3  LYS   7           HB1      LYS   7  -5.235  -6.040  -4.840
   56    HG2  LYS   7           HG2      LYS   7  -2.979  -6.272  -5.820
   57    HG3  LYS   7           HG1      LYS   7  -3.287  -4.674  -5.142
   58    HD2  LYS   7           HD2      LYS   7  -2.006  -5.213  -3.174
   59    HD3  LYS   7           HD1      LYS   7  -1.803  -6.873  -3.719
   60    HE2  LYS   7           HE2      LYS   7  -0.751  -4.438  -5.147
   61    HE3  LYS   7           HE1      LYS   7   0.201  -5.477  -4.091
   62    HZ1  LYS   7           HZ1      LYS   7   0.514  -6.016  -6.428
   63    HZ2  LYS   7           HZ2      LYS   7  -1.136  -6.343  -6.595
   64    HZ3  LYS   7           HZ3      LYS   7  -0.181  -7.314  -5.593
   65    HA   PRO   8           HA       PRO   8  -8.528  -5.147  -1.331
   66    HB2  PRO   8           HB2      PRO   8  -9.148  -2.686  -2.766
   67    HB3  PRO   8           HB1      PRO   8  -9.085  -2.965  -1.019
   68    HG2  PRO   8           HG2      PRO   8  -7.304  -1.416  -2.333
   69    HG3  PRO   8           HG1      PRO   8  -6.922  -2.311  -0.850
   70    HD2  PRO   8           HD2      PRO   8  -6.251  -2.983  -3.679
   71    HD3  PRO   8           HD1      PRO   8  -5.282  -3.179  -2.205
   72    H    GLY   9           HN       GLY   9  -9.902  -6.509  -2.298
   73    HA2  GLY   9           HA2      GLY   9 -10.236  -6.344  -5.213
   74    HA3  GLY   9           HA1      GLY   9 -10.642  -7.729  -4.218
   75    H    ASP  10           HN       ASP  10 -12.426  -7.391  -2.669
   76    HA   ASP  10           HA       ASP  10 -14.555  -5.810  -3.918
   77    HB2  ASP  10           HB2      ASP  10 -14.960  -8.233  -3.470
   78    HB3  ASP  10           HB1      ASP  10 -14.778  -7.913  -1.749
   79    H    ASN  11           HN       ASN  11 -12.414  -5.797  -1.352
   80    HA   ASN  11           HA       ASN  11 -13.991  -3.998   0.320
   81    HB2  ASN  11           HB2      ASN  11 -12.051  -4.139   1.868
   82    HB3  ASN  11           HB1      ASN  11 -12.719  -5.722   1.490
   83   HD21  ASN  11          HD21      ASN  11 -10.038  -4.886   2.415
   84   HD22  ASN  11          HD22      ASN  11  -8.935  -5.560   1.265
   85    H    ALA  12           HN       ALA  12 -12.925  -3.436  -2.404
   86    HA   ALA  12           HA       ALA  12 -10.773  -1.547  -2.022
   87    HB1  ALA  12           HB1      ALA  12 -12.296  -2.294  -4.508
   88    HB2  ALA  12           HB2      ALA  12 -10.801  -3.048  -3.956
   89    HB3  ALA  12           HB3      ALA  12 -10.807  -1.352  -4.443
   90    H    THR  13           HN       THR  13 -13.554  -1.104  -0.958
   91    HA   THR  13           HA       THR  13 -14.920   0.907  -2.302
   92    HB   THR  13           HB       THR  13 -15.689   1.640  -0.021
   93    HG1  THR  13           HG1      THR  13 -14.972   0.246   1.730
   94   HG21  THR  13          HG21      THR  13 -16.850  -0.133  -1.247
   95   HG22  THR  13          HG22      THR  13 -16.884  -0.423   0.491
   96   HG23  THR  13          HG23      THR  13 -15.774  -1.333  -0.534
   97    HA   PRO  14           HA       PRO  14 -12.345   4.521  -2.375
   98    HB2  PRO  14           HB2      PRO  14 -14.742   5.890  -1.219
   99    HB3  PRO  14           HB1      PRO  14 -13.756   6.339  -2.625
  100    HG2  PRO  14           HG2      PRO  14 -16.142   5.236  -2.941
  101    HG3  PRO  14           HG1      PRO  14 -14.787   4.832  -4.013
  102    HD2  PRO  14           HD2      PRO  14 -16.024   3.215  -1.858
  103    HD3  PRO  14           HD1      PRO  14 -15.234   2.693  -3.354
  104    H    GLU  15           HN       GLU  15 -14.270   3.802   0.478
  105    HA   GLU  15           HA       GLU  15 -12.925   5.454   2.315
  106    HB2  GLU  15           HB2      GLU  15 -14.447   2.890   2.691
  107    HB3  GLU  15           HB1      GLU  15 -13.882   3.899   4.010
  108    HG2  GLU  15           HG2      GLU  15 -15.794   4.747   1.854
  109    HG3  GLU  15           HG1      GLU  15 -16.227   4.286   3.496
  110    H    LYS  16           HN       LYS  16 -12.538   1.983   1.600
  111    HA   LYS  16           HA       LYS  16 -10.307   1.796   3.425
  112    HB2  LYS  16           HB2      LYS  16 -12.087   0.003   3.007
  113    HB3  LYS  16           HB1      LYS  16 -11.236  -0.337   1.510
  114    HG2  LYS  16           HG2      LYS  16 -10.647  -1.846   3.401
  115    HG3  LYS  16           HG1      LYS  16  -9.272  -1.005   2.684
  116    HD2  LYS  16           HD2      LYS  16  -9.142   0.520   4.495
  117    HD3  LYS  16           HD1      LYS  16 -10.712   0.018   5.120
  118    HE2  LYS  16           HE2      LYS  16  -8.348  -1.833   4.939
  119    HE3  LYS  16           HE1      LYS  16  -8.687  -0.848   6.360
  120    HZ1  LYS  16           HZ1      LYS  16 -10.510  -2.881   5.192
  121    HZ2  LYS  16           HZ2      LYS  16 -10.832  -1.935   6.557
  122    HZ3  LYS  16           HZ3      LYS  16  -9.585  -3.071   6.595
  123    H    LEU  17           HN       LEU  17 -10.845   2.012  -0.010
  124    HA   LEU  17           HA       LEU  17  -8.295   1.302  -0.920
  125    HB2  LEU  17           HB2      LEU  17 -10.310   1.568  -2.334
  126    HB3  LEU  17           HB1      LEU  17 -10.229   3.299  -2.092
  127    HG   LEU  17           HG       LEU  17  -8.000   3.287  -3.235
  128   HD11  LEU  17          HD11      LEU  17  -8.747   0.411  -3.709
  129   HD12  LEU  17          HD12      LEU  17  -7.266   1.047  -2.990
  130   HD13  LEU  17          HD13      LEU  17  -7.586   1.284  -4.706
  131   HD21  LEU  17          HD21      LEU  17 -10.351   2.240  -4.798
  132   HD22  LEU  17          HD22      LEU  17  -8.950   3.070  -5.475
  133   HD23  LEU  17          HD23      LEU  17 -10.042   3.927  -4.389
  134    H    ALA  18           HN       ALA  18  -9.592   4.339   0.301
  135    HA   ALA  18           HA       ALA  18  -7.371   5.968  -0.332
  136    HB1  ALA  18           HB1      ALA  18  -9.557   6.887   0.282
  137    HB2  ALA  18           HB2      ALA  18  -8.276   7.526   1.314
  138    HB3  ALA  18           HB3      ALA  18  -9.356   6.270   1.923
  139    H    LYS  19           HN       LYS  19  -8.060   3.799   2.343
  140    HA   LYS  19           HA       LYS  19  -5.808   4.587   3.917
  141    HB2  LYS  19           HB2      LYS  19  -7.748   3.395   4.894
  142    HB3  LYS  19           HB1      LYS  19  -7.330   1.971   3.950
  143    HG2  LYS  19           HG2      LYS  19  -5.133   1.920   5.117
  144    HG3  LYS  19           HG1      LYS  19  -5.704   3.234   6.146
  145    HD2  LYS  19           HD2      LYS  19  -7.576   1.804   6.879
  146    HD3  LYS  19           HD1      LYS  19  -6.926   0.487   5.899
  147    HE2  LYS  19           HE2      LYS  19  -4.856   0.540   7.211
  148    HE3  LYS  19           HE1      LYS  19  -5.513   1.846   8.194
  149    HZ1  LYS  19           HZ1      LYS  19  -5.805  -0.191   9.357
  150    HZ2  LYS  19           HZ2      LYS  19  -6.512  -0.940   8.019
  151    HZ3  LYS  19           HZ3      LYS  19  -7.333   0.303   8.822
  152    H    0A1  20           HN       0A1  20  -6.453   2.131   1.494
  153    HA   0A1  20           HA       0A1  20  -4.001   0.778   1.588
  154   HBC1  0A1  20           HB1      0A1  20  -5.915   1.247  -0.713
  155   HBC2  0A1  20           HB2      0A1  20  -5.899  -0.131   0.381
  156    HD1  0A1  20           HD1      0A1  20  -4.880   1.048  -2.768
  157    HD2  0A1  20           HD2      0A1  20  -3.669  -1.523   0.393
  158    HE1  0A1  20           HE1      0A1  20  -3.405  -0.149  -4.319
  159    HE2  0A1  20           HE2      0A1  20  -2.192  -2.737  -1.146
  160   HMC1  0A1  20           HM1      0A1  20  -2.085  -2.991  -5.590
  161   HMC2  0A1  20           HM2      0A1  20  -1.768  -1.256  -5.512
  162   HMC3  0A1  20           HM3      0A1  20  -3.351  -1.879  -5.064
  163    H    GLN  21           HN       GLN  21  -5.041   3.615  -0.249
  164    HA   GLN  21           HA       GLN  21  -2.679   4.062  -1.697
  165    HB2  GLN  21           HB2      GLN  21  -4.735   6.013  -0.654
  166    HB3  GLN  21           HB1      GLN  21  -3.481   6.428  -1.809
  167    HG2  GLN  21           HG2      GLN  21  -4.405   4.864  -3.410
  168    HG3  GLN  21           HG1      GLN  21  -5.622   4.361  -2.237
  169   HE21  GLN  21          HE21      GLN  21  -7.319   4.966  -3.547
  170   HE22  GLN  21          HE22      GLN  21  -7.732   6.620  -3.834
  171    H    ALA  22           HN       ALA  22  -3.760   5.377   1.408
  172    HA   ALA  22           HA       ALA  22  -1.489   6.945   1.916
  173    HB1  ALA  22           HB1      ALA  22  -3.383   5.706   3.908
  174    HB2  ALA  22           HB2      ALA  22  -3.625   7.241   3.076
  175    HB3  ALA  22           HB3      ALA  22  -2.288   7.055   4.210
  176    H    ASP  23           HN       ASP  23  -2.159   3.551   2.501
  177    HA   ASP  23           HA       ASP  23   0.113   3.165   4.213
  178    HB2  ASP  23           HB2      ASP  23  -2.079   1.734   4.003
  179    HB3  ASP  23           HB1      ASP  23  -1.191   0.916   2.719
  180    H    LEU  24           HN       LEU  24  -0.570   2.952   0.796
  181    HA   LEU  24           HA       LEU  24   1.808   1.709  -0.046
  182    HB2  LEU  24           HB2      LEU  24  -0.005   3.687  -1.408
  183    HB3  LEU  24           HB1      LEU  24   1.396   2.992  -2.198
  184    HG   LEU  24           HG       LEU  24  -0.988   1.454  -1.168
  185   HD11  LEU  24          HD11      LEU  24  -0.082   2.109  -3.964
  186   HD12  LEU  24          HD12      LEU  24  -1.492   2.776  -3.143
  187   HD13  LEU  24          HD13      LEU  24  -1.434   1.059  -3.541
  188   HD21  LEU  24          HD21      LEU  24   1.476   0.537  -2.647
  189   HD22  LEU  24          HD22      LEU  24   0.049  -0.452  -2.337
  190   HD23  LEU  24          HD23      LEU  24   1.031   0.126  -0.991
  191    H    ALA  25           HN       ALA  25   1.111   4.957   0.999
  192    HA   ALA  25           HA       ALA  25   3.374   6.248  -0.049
  193    HB1  ALA  25           HB1      ALA  25   1.463   7.458   0.889
  194    HB2  ALA  25           HB2      ALA  25   2.980   7.960   1.636
  195    HB3  ALA  25           HB3      ALA  25   1.889   6.874   2.497
  196    H    LYS  26           HN       LYS  26   2.904   4.228   2.718
  197    HA   LYS  26           HA       LYS  26   5.504   4.696   3.866
  198    HB2  LYS  26           HB2      LYS  26   3.747   2.289   4.334
  199    HB3  LYS  26           HB1      LYS  26   4.942   2.979   5.414
  200    HG2  LYS  26           HG2      LYS  26   3.538   4.800   5.962
  201    HG3  LYS  26           HG1      LYS  26   2.413   4.409   4.655
  202    HD2  LYS  26           HD2      LYS  26   1.951   2.242   5.773
  203    HD3  LYS  26           HD1      LYS  26   2.970   2.758   7.114
  204    HE2  LYS  26           HE2      LYS  26   1.477   4.561   7.630
  205    HE3  LYS  26           HE1      LYS  26   0.525   4.248   6.178
  206    HZ1  LYS  26           HZ1      LYS  26   0.804   2.435   8.515
  207    HZ2  LYS  26           HZ2      LYS  26  -0.045   2.064   7.097
  208    HZ3  LYS  26           HZ3      LYS  26  -0.573   3.326   8.096
  209    H    0A1  27           HN       0A1  27   3.885   2.071   2.174
  210    HA   0A1  27           HA       0A1  27   6.047   0.300   2.071
  211   HBC1  0A1  27           HB1      0A1  27   3.529   0.518   0.428
  212   HBC2  0A1  27           HB2      0A1  27   3.820  -0.521   1.817
  213    HD1  0A1  27           HD1      0A1  27   3.524  -0.505  -1.619
  214    HD2  0A1  27           HD2      0A1  27   5.980  -2.124   1.448
  215    HE1  0A1  27           HE1      0A1  27   4.211  -2.298  -3.133
  216    HE2  0A1  27           HE2      0A1  27   6.673  -3.940  -0.055
  217   HMC1  0A1  27           HM1      0A1  27   4.739  -5.655  -3.550
  218   HMC2  0A1  27           HM2      0A1  27   4.983  -4.120  -4.387
  219   HMC3  0A1  27           HM3      0A1  27   3.873  -4.206  -3.021
  220    H    GLN  28           HN       GLN  28   4.699   2.294  -0.579
  221    HA   GLN  28           HA       GLN  28   6.500   1.294  -2.494
  222    HB2  GLN  28           HB2      GLN  28   4.870   3.831  -2.515
  223    HB3  GLN  28           HB1      GLN  28   5.725   3.182  -3.907
  224    HG2  GLN  28           HG2      GLN  28   4.360   1.146  -3.773
  225    HG3  GLN  28           HG1      GLN  28   3.479   1.848  -2.417
  226   HE21  GLN  28          HE21      GLN  28   2.516   0.994  -5.028
  227   HE22  GLN  28          HE22      GLN  28   1.759   2.380  -5.734
  228    H    LYS  29           HN       LYS  29   6.727   3.996  -0.292
  229    HA   LYS  29           HA       LYS  29   8.793   5.396  -1.535
  230    HB2  LYS  29           HB2      LYS  29   7.531   6.373   0.282
  231    HB3  LYS  29           HB1      LYS  29   8.074   5.117   1.387
  232    HG2  LYS  29           HG2      LYS  29  10.349   5.915   1.199
  233    HG3  LYS  29           HG1      LYS  29   9.832   7.156   0.063
  234    HD2  LYS  29           HD2      LYS  29   8.501   8.226   1.755
  235    HD3  LYS  29           HD1      LYS  29   8.818   6.912   2.891
  236    HE2  LYS  29           HE2      LYS  29  11.184   7.483   2.911
  237    HE3  LYS  29           HE1      LYS  29  10.899   8.765   1.736
  238    HZ1  LYS  29           HZ1      LYS  29   9.618   9.963   3.314
  239    HZ2  LYS  29           HZ2      LYS  29  11.059   9.525   4.080
  240    HZ3  LYS  29           HZ3      LYS  29   9.633   8.683   4.415
  241    H    ASP  30           HN       ASP  30   9.004   3.054   1.163
  242    HA   ASP  30           HA       ASP  30  11.835   2.836   0.962
  243    HB2  ASP  30           HB2      ASP  30  10.629   2.333   3.054
  244    HB3  ASP  30           HB1      ASP  30   9.884   0.937   2.282
  245    H    LEU  31           HN       LEU  31   9.147   1.108  -0.458
  246    HA   LEU  31           HA       LEU  31  10.520  -1.161  -1.357
  247    HB2  LEU  31           HB2      LEU  31   8.034  -0.849  -1.236
  248    HB3  LEU  31           HB1      LEU  31   8.137   0.191  -2.630
  249    HG   LEU  31           HG       LEU  31   7.326  -2.206  -2.965
  250   HD11  LEU  31          HD11      LEU  31   8.434  -2.387  -5.136
  251   HD12  LEU  31          HD12      LEU  31   9.580  -1.140  -4.642
  252   HD13  LEU  31          HD13      LEU  31   7.867  -0.752  -4.801
  253   HD21  LEU  31          HD21      LEU  31   8.928  -3.939  -3.206
  254   HD22  LEU  31          HD22      LEU  31   9.157  -3.231  -1.607
  255   HD23  LEU  31          HD23      LEU  31  10.267  -2.833  -2.920
  256    H    ALA  32           HN       ALA  32  10.016   2.011  -2.826
  257    HA   ALA  32           HA       ALA  32  11.155   1.431  -5.335
  258    HB1  ALA  32           HB1      ALA  32  11.355   3.846  -5.606
  259    HB2  ALA  32           HB2      ALA  32  11.041   4.071  -3.886
  260    HB3  ALA  32           HB3      ALA  32   9.785   3.410  -4.932
  261    H    ASP  33           HN       ASP  33  12.560   2.394  -2.266
  262    HA   ASP  33           HA       ASP  33  15.209   2.733  -3.377
  263    HB2  ASP  33           HB2      ASP  33  14.379   4.031  -1.391
  264    HB3  ASP  33           HB1      ASP  33  14.411   2.535  -0.464
  265    H    0A1  34           HN       0A1  34  13.333   0.258  -1.859
  266    HA   0A1  34           HA       0A1  34  15.412  -1.560  -1.237
  267   HBC1  0A1  34           HB1      0A1  34  12.492  -2.026  -1.821
  268   HBC2  0A1  34           HB2      0A1  34  13.194  -1.732  -0.240
  269    HD1  0A1  34           HD1      0A1  34  15.169  -3.454   0.360
  270    HD2  0A1  34           HD2      0A1  34  11.982  -4.204  -2.352
  271    HE1  0A1  34           HE1      0A1  34  15.471  -5.863   0.684
  272    HE2  0A1  34           HE2      0A1  34  12.275  -6.620  -2.045
  273   HMC1  0A1  34           HM1      0A1  34  15.687  -9.021  -0.592
  274   HMC2  0A1  34           HM2      0A1  34  15.482  -8.161   0.935
  275   HMC3  0A1  34           HM3      0A1  34  16.048  -7.297  -0.489
  276    HN1  NH2  35           HN1      NH2  35  14.049  -1.024  -3.512
  277    HN2  NH2  35           HN2      NH2  35  14.073  -1.316  -5.217
  Start of MODEL    5
    1    H1   ACE   0           HA1      ACE   0  11.293 -10.095   3.476
    2    H2   ACE   0           HA2      ACE   0  12.879  -9.353   3.686
    3    H3   ACE   0           HA3      ACE   0  12.495 -10.127   2.150
    4    HA   PRO   1           HA       PRO   1  10.322  -6.479   0.705
    5    HB2  PRO   1           HB2      PRO   1   7.627  -7.633   1.001
    6    HB3  PRO   1           HB1      PRO   1   8.467  -7.105  -0.465
    7    HG2  PRO   1           HG2      PRO   1   8.029  -9.685   0.041
    8    HG3  PRO   1           HG1      PRO   1   9.495  -9.118  -0.784
    9    HD2  PRO   1           HD2      PRO   1   9.144  -9.974   2.056
   10    HD3  PRO   1           HD1      PRO   1  10.494 -10.276   0.941
   11    HA   PRO   2           HA       PRO   2   8.877  -4.218   4.262
   12    HB2  PRO   2           HB2      PRO   2   7.388  -2.438   2.468
   13    HB3  PRO   2           HB1      PRO   2   8.803  -2.084   3.476
   14    HG2  PRO   2           HG2      PRO   2   8.947  -2.170   0.805
   15    HG3  PRO   2           HG1      PRO   2  10.291  -2.671   1.852
   16    HD2  PRO   2           HD2      PRO   2   8.316  -4.365   0.384
   17    HD3  PRO   2           HD1      PRO   2  10.062  -4.600   0.607
   18    H    THR   3           HN       THR   3   6.745  -3.077   4.994
   19    HA   THR   3           HA       THR   3   4.696  -5.030   5.081
   20    HB   THR   3           HB       THR   3   3.390  -3.180   6.226
   21    HG1  THR   3           HG1      THR   3   4.428  -1.380   5.302
   22   HG21  THR   3          HG21      THR   3   4.779  -3.224   8.247
   23   HG22  THR   3          HG22      THR   3   6.139  -3.819   7.294
   24   HG23  THR   3          HG23      THR   3   4.696  -4.814   7.488
   25    H    LYS   4           HN       LYS   4   3.881  -5.463   3.076
   26    HA   LYS   4           HA       LYS   4   3.136  -3.369   1.263
   27    HB2  LYS   4           HB2      LYS   4   2.352  -5.206  -0.170
   28    HB3  LYS   4           HB1      LYS   4   4.014  -5.404   0.361
   29    HG2  LYS   4           HG2      LYS   4   3.277  -6.995   2.060
   30    HG3  LYS   4           HG1      LYS   4   1.611  -6.804   1.501
   31    HD2  LYS   4           HD2      LYS   4   2.409  -7.476  -0.766
   32    HD3  LYS   4           HD1      LYS   4   3.956  -7.898  -0.026
   33    HE2  LYS   4           HE2      LYS   4   2.781  -9.455   1.481
   34    HE3  LYS   4           HE1      LYS   4   1.268  -9.086   0.654
   35    HZ1  LYS   4           HZ1      LYS   4   2.307 -11.131  -0.153
   36    HZ2  LYS   4           HZ2      LYS   4   3.667 -10.253  -0.639
   37    HZ3  LYS   4           HZ3      LYS   4   2.174  -9.971  -1.376
   38    HA   PRO   5           HA       PRO   5  -0.982  -2.893   2.783
   39    HB2  PRO   5           HB2      PRO   5  -2.032  -1.516   0.696
   40    HB3  PRO   5           HB1      PRO   5  -0.918  -0.782   1.863
   41    HG2  PRO   5           HG2      PRO   5  -0.378  -1.782  -0.879
   42    HG3  PRO   5           HG1      PRO   5   0.256  -0.348  -0.048
   43    HD2  PRO   5           HD2      PRO   5   1.657  -2.675  -0.325
   44    HD3  PRO   5           HD1      PRO   5   1.907  -1.521   0.998
   45    H    THR   6           HN       THR   6  -3.027  -3.762   2.495
   46    HA   THR   6           HA       THR   6  -3.199  -6.105   0.922
   47    HB   THR   6           HB       THR   6  -4.432  -6.038   2.965
   48    HG1  THR   6           HG1      THR   6  -5.442  -6.895   0.823
   49   HG21  THR   6          HG21      THR   6  -5.959  -3.701   1.814
   50   HG22  THR   6          HG22      THR   6  -4.807  -3.636   3.148
   51   HG23  THR   6          HG23      THR   6  -6.326  -4.512   3.336
   52    H    LYS   7           HN       LYS   7  -4.064  -6.482  -1.019
   53    HA   LYS   7           HA       LYS   7  -4.523  -4.277  -2.771
   54    HB2  LYS   7           HB2      LYS   7  -4.958  -7.241  -3.199
   55    HB3  LYS   7           HB1      LYS   7  -5.011  -6.019  -4.461
   56    HG2  LYS   7           HG2      LYS   7  -2.618  -6.799  -2.811
   57    HG3  LYS   7           HG1      LYS   7  -2.893  -7.156  -4.517
   58    HD2  LYS   7           HD2      LYS   7  -2.972  -4.681  -4.920
   59    HD3  LYS   7           HD1      LYS   7  -2.446  -4.459  -3.252
   60    HE2  LYS   7           HE2      LYS   7  -0.538  -4.336  -4.720
   61    HE3  LYS   7           HE1      LYS   7  -0.433  -5.799  -3.741
   62    HZ1  LYS   7           HZ1      LYS   7   0.132  -6.211  -6.059
   63    HZ2  LYS   7           HZ2      LYS   7  -1.393  -5.675  -6.551
   64    HZ3  LYS   7           HZ3      LYS   7  -1.251  -7.075  -5.615
   65    HA   PRO   8           HA       PRO   8  -8.848  -3.966  -1.867
   66    HB2  PRO   8           HB2      PRO   8  -9.460  -2.041  -3.648
   67    HB3  PRO   8           HB1      PRO   8  -8.543  -1.700  -2.167
   68    HG2  PRO   8           HG2      PRO   8  -7.574  -2.013  -4.953
   69    HG3  PRO   8           HG1      PRO   8  -7.040  -0.889  -3.689
   70    HD2  PRO   8           HD2      PRO   8  -5.714  -3.198  -4.360
   71    HD3  PRO   8           HD1      PRO   8  -5.603  -2.404  -2.778
   72    H    GLY   9           HN       GLY   9  -9.165  -6.134  -2.730
   73    HA2  GLY   9           HA2      GLY   9 -10.279  -6.181  -5.447
   74    HA3  GLY   9           HA1      GLY   9  -9.871  -7.593  -4.489
   75    H    ASP  10           HN       ASP  10 -11.150  -7.862  -2.489
   76    HA   ASP  10           HA       ASP  10 -13.977  -7.417  -3.045
   77    HB2  ASP  10           HB2      ASP  10 -12.644  -9.083  -0.896
   78    HB3  ASP  10           HB1      ASP  10 -14.356  -9.068  -1.279
   79    H    ASN  11           HN       ASN  11 -11.485  -6.042  -1.371
   80    HA   ASN  11           HA       ASN  11 -13.231  -4.838   0.662
   81    HB2  ASN  11           HB2      ASN  11 -11.178  -4.409   1.959
   82    HB3  ASN  11           HB1      ASN  11 -11.404  -6.124   1.645
   83   HD21  ASN  11          HD21      ASN  11  -8.973  -4.748   2.332
   84   HD22  ASN  11          HD22      ASN  11  -7.865  -5.016   1.031
   85    H    ALA  12           HN       ALA  12 -12.796  -4.098  -2.161
   86    HA   ALA  12           HA       ALA  12 -11.105  -1.811  -2.323
   87    HB1  ALA  12           HB1      ALA  12 -13.307  -2.690  -4.165
   88    HB2  ALA  12           HB2      ALA  12 -11.633  -3.240  -4.236
   89    HB3  ALA  12           HB3      ALA  12 -12.021  -1.545  -4.540
   90    H    THR  13           HN       THR  13 -13.144  -1.629  -0.236
   91    HA   THR  13           HA       THR  13 -15.154   0.225  -0.911
   92    HB   THR  13           HB       THR  13 -15.164   0.816   1.503
   93    HG1  THR  13           HG1      THR  13 -13.491  -1.005   2.467
   94   HG21  THR  13          HG21      THR  13 -15.753  -1.390   2.360
   95   HG22  THR  13          HG22      THR  13 -14.961  -2.148   0.979
   96   HG23  THR  13          HG23      THR  13 -16.396  -1.151   0.736
   97    HA   PRO  14           HA       PRO  14 -13.042   4.051  -1.648
   98    HB2  PRO  14           HB2      PRO  14 -14.951   5.214   0.330
   99    HB3  PRO  14           HB1      PRO  14 -14.592   5.730  -1.329
  100    HG2  PRO  14           HG2      PRO  14 -16.843   4.460  -0.756
  101    HG3  PRO  14           HG1      PRO  14 -15.971   4.161  -2.272
  102    HD2  PRO  14           HD2      PRO  14 -16.167   2.460   0.157
  103    HD3  PRO  14           HD1      PRO  14 -16.014   1.991  -1.549
  104    H    GLU  15           HN       GLU  15 -13.840   3.138   1.655
  105    HA   GLU  15           HA       GLU  15 -12.046   4.891   2.958
  106    HB2  GLU  15           HB2      GLU  15 -13.241   2.292   3.884
  107    HB3  GLU  15           HB1      GLU  15 -12.446   3.472   4.913
  108    HG2  GLU  15           HG2      GLU  15 -14.965   3.905   3.331
  109    HG3  GLU  15           HG1      GLU  15 -14.842   3.680   5.070
  110    H    LYS  16           HN       LYS  16 -11.858   1.416   2.219
  111    HA   LYS  16           HA       LYS  16  -9.198   1.163   3.241
  112    HB2  LYS  16           HB2      LYS  16 -10.842  -0.700   3.185
  113    HB3  LYS  16           HB1      LYS  16 -10.739  -0.710   1.436
  114    HG2  LYS  16           HG2      LYS  16  -9.399  -2.491   2.387
  115    HG3  LYS  16           HG1      LYS  16  -8.380  -1.312   1.562
  116    HD2  LYS  16           HD2      LYS  16  -7.351  -1.973   3.654
  117    HD3  LYS  16           HD1      LYS  16  -7.849  -0.284   3.743
  118    HE2  LYS  16           HE2      LYS  16  -9.857  -0.946   4.973
  119    HE3  LYS  16           HE1      LYS  16  -9.361  -2.634   4.879
  120    HZ1  LYS  16           HZ1      LYS  16  -7.858  -0.470   6.253
  121    HZ2  LYS  16           HZ2      LYS  16  -7.396  -2.094   6.173
  122    HZ3  LYS  16           HZ3      LYS  16  -8.797  -1.655   7.012
  123    H    LEU  17           HN       LEU  17 -10.645   1.676   0.115
  124    HA   LEU  17           HA       LEU  17  -8.409   1.254  -1.505
  125    HB2  LEU  17           HB2      LEU  17 -10.694   1.481  -2.340
  126    HB3  LEU  17           HB1      LEU  17 -10.721   3.160  -1.847
  127    HG   LEU  17           HG       LEU  17  -8.950   3.647  -3.509
  128   HD11  LEU  17          HD11      LEU  17  -8.605   1.901  -5.286
  129   HD12  LEU  17          HD12      LEU  17  -9.319   0.735  -4.170
  130   HD13  LEU  17          HD13      LEU  17  -7.827   1.574  -3.741
  131   HD21  LEU  17          HD21      LEU  17 -11.440   2.315  -4.550
  132   HD22  LEU  17          HD22      LEU  17 -10.409   3.410  -5.473
  133   HD23  LEU  17          HD23      LEU  17 -11.278   3.999  -4.055
  134    H    ALA  18           HN       ALA  18  -9.552   4.180   0.149
  135    HA   ALA  18           HA       ALA  18  -7.406   5.831  -0.751
  136    HB1  ALA  18           HB1      ALA  18  -9.187   6.144   1.668
  137    HB2  ALA  18           HB2      ALA  18  -9.512   6.780   0.057
  138    HB3  ALA  18           HB3      ALA  18  -8.143   7.390   0.986
  139    H    LYS  19           HN       LYS  19  -7.926   3.720   2.009
  140    HA   LYS  19           HA       LYS  19  -5.600   4.395   3.454
  141    HB2  LYS  19           HB2      LYS  19  -7.412   3.083   4.448
  142    HB3  LYS  19           HB1      LYS  19  -7.103   1.771   3.321
  143    HG2  LYS  19           HG2      LYS  19  -6.168   1.219   5.460
  144    HG3  LYS  19           HG1      LYS  19  -4.858   1.492   4.311
  145    HD2  LYS  19           HD2      LYS  19  -4.618   3.793   5.197
  146    HD3  LYS  19           HD1      LYS  19  -5.860   3.429   6.396
  147    HE2  LYS  19           HE2      LYS  19  -4.443   1.602   7.261
  148    HE3  LYS  19           HE1      LYS  19  -3.193   2.051   6.101
  149    HZ1  LYS  19           HZ1      LYS  19  -2.736   3.003   8.253
  150    HZ2  LYS  19           HZ2      LYS  19  -4.242   3.762   8.287
  151    HZ3  LYS  19           HZ3      LYS  19  -3.083   4.239   7.153
  152    H    0A1  20           HN       0A1  20  -6.235   2.028   0.912
  153    HA   0A1  20           HA       0A1  20  -3.721   0.816   0.787
  154   HBC1  0A1  20           HB1      0A1  20  -5.796   1.352  -1.352
  155   HBC2  0A1  20           HB2      0A1  20  -5.596  -0.117  -0.408
  156    HD1  0A1  20           HD1      0A1  20  -4.822   1.512  -3.460
  157    HD2  0A1  20           HD2      0A1  20  -3.375  -1.417  -0.739
  158    HE1  0A1  20           HE1      0A1  20  -3.424   0.568  -5.235
  159    HE2  0A1  20           HE2      0A1  20  -1.967  -2.376  -2.511
  160   HMC1  0A1  20           HM1      0A1  20  -3.343  -1.043  -6.304
  161   HMC2  0A1  20           HM2      0A1  20  -3.184  -2.753  -5.901
  162   HMC3  0A1  20           HM3      0A1  20  -2.014  -1.999  -6.975
  163    H    GLN  21           HN       GLN  21  -4.983   3.680  -0.857
  164    HA   GLN  21           HA       GLN  21  -2.684   4.324  -2.332
  165    HB2  GLN  21           HB2      GLN  21  -4.842   6.115  -1.209
  166    HB3  GLN  21           HB1      GLN  21  -3.644   6.621  -2.386
  167    HG2  GLN  21           HG2      GLN  21  -4.506   4.945  -3.958
  168    HG3  GLN  21           HG1      GLN  21  -5.732   4.494  -2.774
  169   HE21  GLN  21          HE21      GLN  21  -7.419   5.061  -4.132
  170   HE22  GLN  21          HE22      GLN  21  -7.808   6.707  -4.488
  171    H    ALA  22           HN       ALA  22  -3.790   5.427   0.846
  172    HA   ALA  22           HA       ALA  22  -1.607   7.155   1.329
  173    HB1  ALA  22           HB1      ALA  22  -2.404   7.229   3.621
  174    HB2  ALA  22           HB2      ALA  22  -3.416   5.814   3.336
  175    HB3  ALA  22           HB3      ALA  22  -3.761   7.328   2.499
  176    H    ASP  23           HN       ASP  23  -2.143   3.753   1.962
  177    HA   ASP  23           HA       ASP  23   0.105   3.403   3.677
  178    HB2  ASP  23           HB2      ASP  23  -1.985   1.895   3.413
  179    HB3  ASP  23           HB1      ASP  23  -1.134   1.205   2.035
  180    H    LEU  24           HN       LEU  24  -0.430   3.271   0.222
  181    HA   LEU  24           HA       LEU  24   1.982   2.084  -0.574
  182    HB2  LEU  24           HB2      LEU  24   0.239   4.133  -1.919
  183    HB3  LEU  24           HB1      LEU  24   1.663   3.458  -2.683
  184    HG   LEU  24           HG       LEU  24  -0.744   1.874  -1.786
  185   HD11  LEU  24          HD11      LEU  24   0.180   2.683  -4.536
  186   HD12  LEU  24          HD12      LEU  24  -1.228   3.321  -3.687
  187   HD13  LEU  24          HD13      LEU  24  -1.185   1.627  -4.173
  188   HD21  LEU  24          HD21      LEU  24   1.707   1.051  -3.340
  189   HD22  LEU  24          HD22      LEU  24   0.303   0.036  -3.008
  190   HD23  LEU  24          HD23      LEU  24   1.327   0.585  -1.682
  191    H    ALA  25           HN       ALA  25   1.214   5.319   0.471
  192    HA   ALA  25           HA       ALA  25   3.558   6.613  -0.371
  193    HB1  ALA  25           HB1      ALA  25   2.995   8.304   1.324
  194    HB2  ALA  25           HB2      ALA  25   1.777   7.212   1.985
  195    HB3  ALA  25           HB3      ALA  25   1.598   7.849   0.349
  196    H    LYS  26           HN       LYS  26   2.855   4.555   2.308
  197    HA   LYS  26           HA       LYS  26   5.408   5.073   3.597
  198    HB2  LYS  26           HB2      LYS  26   3.221   3.111   4.321
  199    HB3  LYS  26           HB1      LYS  26   4.608   3.521   5.311
  200    HG2  LYS  26           HG2      LYS  26   2.371   5.379   4.530
  201    HG3  LYS  26           HG1      LYS  26   2.623   4.649   6.117
  202    HD2  LYS  26           HD2      LYS  26   4.787   5.830   6.278
  203    HD3  LYS  26           HD1      LYS  26   4.453   6.608   4.731
  204    HE2  LYS  26           HE2      LYS  26   3.903   8.112   6.543
  205    HE3  LYS  26           HE1      LYS  26   2.433   7.625   5.704
  206    HZ1  LYS  26           HZ1      LYS  26   3.405   6.399   8.227
  207    HZ2  LYS  26           HZ2      LYS  26   1.927   6.101   7.462
  208    HZ3  LYS  26           HZ3      LYS  26   2.231   7.613   8.147
  209    H    0A1  27           HN       0A1  27   3.691   2.464   1.952
  210    HA   0A1  27           HA       0A1  27   5.630   0.463   2.245
  211   HBC1  0A1  27           HB1      0A1  27   3.442   0.870   0.215
  212   HBC2  0A1  27           HB2      0A1  27   3.411  -0.154   1.644
  213    HD1  0A1  27           HD1      0A1  27   3.763  -0.143  -1.824
  214    HD2  0A1  27           HD2      0A1  27   5.309  -2.046   1.652
  215    HE1  0A1  27           HE1      0A1  27   4.474  -2.039  -3.192
  216    HE2  0A1  27           HE2      0A1  27   6.020  -3.969   0.289
  217   HMC1  0A1  27           HM1      0A1  27   4.693  -5.373  -3.688
  218   HMC2  0A1  27           HM2      0A1  27   5.359  -3.860  -4.309
  219   HMC3  0A1  27           HM3      0A1  27   3.925  -3.833  -3.292
  220    H    GLN  28           HN       GLN  28   4.987   2.552  -0.585
  221    HA   GLN  28           HA       GLN  28   7.037   1.427  -2.161
  222    HB2  GLN  28           HB2      GLN  28   5.702   4.129  -2.364
  223    HB3  GLN  28           HB1      GLN  28   6.716   3.410  -3.609
  224    HG2  GLN  28           HG2      GLN  28   5.149   1.604  -3.902
  225    HG3  GLN  28           HG1      GLN  28   4.161   2.205  -2.570
  226   HE21  GLN  28          HE21      GLN  28   3.460   1.749  -5.356
  227   HE22  GLN  28          HE22      GLN  28   2.894   3.269  -5.966
  228    H    LYS  29           HN       LYS  29   7.023   4.002   0.182
  229    HA   LYS  29           HA       LYS  29   9.481   5.195  -0.446
  230    HB2  LYS  29           HB2      LYS  29   7.750   6.175   1.026
  231    HB3  LYS  29           HB1      LYS  29   8.091   4.935   2.226
  232    HG2  LYS  29           HG2      LYS  29  10.357   5.781   2.459
  233    HG3  LYS  29           HG1      LYS  29  10.016   7.019   1.251
  234    HD2  LYS  29           HD2      LYS  29   8.248   7.925   2.694
  235    HD3  LYS  29           HD1      LYS  29   8.621   6.700   3.907
  236    HE2  LYS  29           HE2      LYS  29   9.659   8.820   4.487
  237    HE3  LYS  29           HE1      LYS  29  10.886   7.609   4.117
  238    HZ1  LYS  29           HZ1      LYS  29  11.192   8.574   1.959
  239    HZ2  LYS  29           HZ2      LYS  29  11.346   9.791   3.119
  240    HZ3  LYS  29           HZ3      LYS  29   9.927   9.670   2.208
  241    H    ASP  30           HN       ASP  30   8.631   2.730   1.969
  242    HA   ASP  30           HA       ASP  30  11.296   2.142   2.739
  243    HB2  ASP  30           HB2      ASP  30   9.166   1.621   4.021
  244    HB3  ASP  30           HB1      ASP  30   8.928   0.274   2.916
  245    H    LEU  31           HN       LEU  31   9.108   0.837   0.325
  246    HA   LEU  31           HA       LEU  31  10.546  -1.431  -0.432
  247    HB2  LEU  31           HB2      LEU  31   8.210  -0.908  -1.066
  248    HB3  LEU  31           HB1      LEU  31   8.801   0.345  -2.135
  249    HG   LEU  31           HG       LEU  31  10.020  -1.450  -3.414
  250   HD11  LEU  31          HD11      LEU  31   8.376  -3.204  -1.608
  251   HD12  LEU  31          HD12      LEU  31  10.125  -3.220  -1.832
  252   HD13  LEU  31          HD13      LEU  31   9.065  -3.749  -3.135
  253   HD21  LEU  31          HD21      LEU  31   7.018  -1.614  -3.249
  254   HD22  LEU  31          HD22      LEU  31   8.009  -2.194  -4.587
  255   HD23  LEU  31          HD23      LEU  31   7.953  -0.471  -4.216
  256    H    ALA  32           HN       ALA  32  10.862   1.934  -1.402
  257    HA   ALA  32           HA       ALA  32  12.672   1.567  -3.531
  258    HB1  ALA  32           HB1      ALA  32  11.470   3.668  -3.140
  259    HB2  ALA  32           HB2      ALA  32  13.211   3.928  -3.245
  260    HB3  ALA  32           HB3      ALA  32  12.412   3.932  -1.673
  261    H    ASP  33           HN       ASP  33  13.075   1.604  -0.074
  262    HA   ASP  33           HA       ASP  33  15.943   1.854  -0.142
  263    HB2  ASP  33           HB2      ASP  33  14.503   2.595   1.790
  264    HB3  ASP  33           HB1      ASP  33  14.207   0.897   2.146
  265    H    0A1  34           HN       0A1  34  13.590  -0.693  -0.179
  266    HA   0A1  34           HA       0A1  34  15.434  -2.801   0.444
  267   HBC1  0A1  34           HB1      0A1  34  12.640  -2.872  -0.697
  268   HBC2  0A1  34           HB2      0A1  34  13.074  -3.052   0.995
  269    HD1  0A1  34           HD1      0A1  34  15.090  -4.972   1.188
  270    HD2  0A1  34           HD2      0A1  34  11.916  -4.844  -1.636
  271    HE1  0A1  34           HE1      0A1  34  15.270  -7.396   0.899
  272    HE2  0A1  34           HE2      0A1  34  12.080  -7.274  -1.938
  273   HMC1  0A1  34           HM1      0A1  34  12.789  -8.923  -2.481
  274   HMC2  0A1  34           HM2      0A1  34  11.823  -9.266  -1.045
  275   HMC3  0A1  34           HM3      0A1  34  12.951 -10.474  -1.649
  276    HN1  NH2  35           HN1      NH2  35  14.353  -1.704  -1.853
  277    HN2  NH2  35           HN2      NH2  35  14.633  -1.660  -3.557
  Start of MODEL    6
    1    H1   ACE   0           HA1      ACE   0  13.454  -9.602   1.852
    2    H2   ACE   0           HA2      ACE   0  12.429  -9.618   3.284
    3    H3   ACE   0           HA3      ACE   0  13.972  -8.768   3.348
    4    HA   PRO   1           HA       PRO   1  11.179  -6.138   0.383
    5    HB2  PRO   1           HB2      PRO   1   8.525  -7.361   0.778
    6    HB3  PRO   1           HB1      PRO   1   9.334  -6.894  -0.726
    7    HG2  PRO   1           HG2      PRO   1   8.988  -9.451  -0.065
    8    HG3  PRO   1           HG1      PRO   1  10.428  -8.888  -0.936
    9    HD2  PRO   1           HD2      PRO   1  10.123  -9.582   1.950
   10    HD3  PRO   1           HD1      PRO   1  11.475  -9.907   0.846
   11    HA   PRO   2           HA       PRO   2   9.485  -3.671   3.700
   12    HB2  PRO   2           HB2      PRO   2   7.583  -2.431   1.826
   13    HB3  PRO   2           HB1      PRO   2   8.943  -1.695   2.694
   14    HG2  PRO   2           HG2      PRO   2   8.999  -2.071   0.053
   15    HG3  PRO   2           HG1      PRO   2  10.454  -2.206   1.062
   16    HD2  PRO   2           HD2      PRO   2   8.751  -4.377  -0.089
   17    HD3  PRO   2           HD1      PRO   2  10.520  -4.279   0.044
   18    H    THR   3           HN       THR   3   7.324  -2.988   4.662
   19    HA   THR   3           HA       THR   3   5.663  -5.265   4.960
   20    HB   THR   3           HB       THR   3   4.174  -3.443   6.159
   21    HG1  THR   3           HG1      THR   3   6.537  -2.089   6.623
   22   HG21  THR   3          HG21      THR   3   6.882  -4.303   7.178
   23   HG22  THR   3          HG22      THR   3   5.383  -5.221   7.310
   24   HG23  THR   3          HG23      THR   3   5.561  -3.693   8.175
   25    H    LYS   4           HN       LYS   4   4.692  -5.857   3.080
   26    HA   LYS   4           HA       LYS   4   3.430  -3.932   1.374
   27    HB2  LYS   4           HB2      LYS   4   2.782  -5.927   0.025
   28    HB3  LYS   4           HB1      LYS   4   4.509  -5.759   0.302
   29    HG2  LYS   4           HG2      LYS   4   4.113  -7.370   2.276
   30    HG3  LYS   4           HG1      LYS   4   2.598  -7.741   1.453
   31    HD2  LYS   4           HD2      LYS   4   5.320  -7.887   0.182
   32    HD3  LYS   4           HD1      LYS   4   4.463  -9.276   0.861
   33    HE2  LYS   4           HE2      LYS   4   3.444  -7.526  -1.377
   34    HE3  LYS   4           HE1      LYS   4   4.232  -9.086  -1.595
   35    HZ1  LYS   4           HZ1      LYS   4   2.443 -10.121  -0.336
   36    HZ2  LYS   4           HZ2      LYS   4   1.833  -9.299  -1.680
   37    HZ3  LYS   4           HZ3      LYS   4   1.685  -8.625  -0.139
   38    HA   PRO   5           HA       PRO   5  -0.518  -4.298   3.385
   39    HB2  PRO   5           HB2      PRO   5  -1.730  -2.542   1.507
   40    HB3  PRO   5           HB1      PRO   5  -1.013  -2.103   3.065
   41    HG2  PRO   5           HG2      PRO   5  -0.054  -1.341   0.574
   42    HG3  PRO   5           HG1      PRO   5   0.843  -1.272   2.103
   43    HD2  PRO   5           HD2      PRO   5   0.970  -3.307  -0.064
   44    HD3  PRO   5           HD1      PRO   5   2.254  -2.677   0.987
   45    H    THR   6           HN       THR   6  -2.806  -4.824   2.818
   46    HA   THR   6           HA       THR   6  -2.876  -6.980   0.930
   47    HB   THR   6           HB       THR   6  -4.151  -7.016   3.083
   48    HG1  THR   6           HG1      THR   6  -5.156  -8.489   1.960
   49   HG21  THR   6          HG21      THR   6  -5.928  -5.035   1.666
   50   HG22  THR   6          HG22      THR   6  -4.968  -4.727   3.111
   51   HG23  THR   6          HG23      THR   6  -6.317  -5.859   3.173
   52    H    LYS   7           HN       LYS   7  -4.243  -7.140  -0.900
   53    HA   LYS   7           HA       LYS   7  -4.401  -4.629  -2.334
   54    HB2  LYS   7           HB2      LYS   7  -4.503  -7.502  -3.113
   55    HB3  LYS   7           HB1      LYS   7  -5.239  -6.322  -4.187
   56    HG2  LYS   7           HG2      LYS   7  -2.907  -6.887  -4.777
   57    HG3  LYS   7           HG1      LYS   7  -3.156  -5.171  -4.455
   58    HD2  LYS   7           HD2      LYS   7  -2.230  -5.439  -2.224
   59    HD3  LYS   7           HD1      LYS   7  -2.032  -7.163  -2.500
   60    HE2  LYS   7           HE2      LYS   7  -0.647  -4.939  -3.980
   61    HE3  LYS   7           HE1      LYS   7   0.082  -6.015  -2.792
   62    HZ1  LYS   7           HZ1      LYS   7   0.643  -6.749  -4.982
   63    HZ2  LYS   7           HZ2      LYS   7  -0.977  -6.776  -5.456
   64    HZ3  LYS   7           HZ3      LYS   7  -0.414  -7.879  -4.302
   65    HA   PRO   8           HA       PRO   8  -8.716  -4.193  -1.614
   66    HB2  PRO   8           HB2      PRO   8  -9.181  -2.198  -3.410
   67    HB3  PRO   8           HB1      PRO   8  -8.414  -1.942  -1.834
   68    HG2  PRO   8           HG2      PRO   8  -7.226  -1.967  -4.518
   69    HG3  PRO   8           HG1      PRO   8  -6.694  -1.151  -3.039
   70    HD2  PRO   8           HD2      PRO   8  -5.608  -3.496  -4.114
   71    HD3  PRO   8           HD1      PRO   8  -5.310  -2.835  -2.497
   72    H    GLY   9           HN       GLY   9  -9.420  -6.221  -2.454
   73    HA2  GLY   9           HA2      GLY   9 -10.223  -6.234  -5.270
   74    HA3  GLY   9           HA1      GLY   9 -10.264  -7.610  -4.181
   75    H    ASP  10           HN       ASP  10 -11.833  -7.462  -2.398
   76    HA   ASP  10           HA       ASP  10 -14.334  -6.241  -3.276
   77    HB2  ASP  10           HB2      ASP  10 -15.419  -7.705  -1.723
   78    HB3  ASP  10           HB1      ASP  10 -14.242  -8.666  -2.597
   79    H    ASN  11           HN       ASN  11 -11.735  -5.615  -1.309
   80    HA   ASN  11           HA       ASN  11 -13.277  -3.857   0.462
   81    HB2  ASN  11           HB2      ASN  11 -11.214  -3.625   1.779
   82    HB3  ASN  11           HB1      ASN  11 -11.674  -5.313   1.613
   83   HD21  ASN  11          HD21      ASN  11 -10.353  -6.704   0.514
   84   HD22  ASN  11          HD22      ASN  11  -8.768  -6.270  -0.031
   85    H    ALA  12           HN       ALA  12 -12.632  -3.536  -2.433
   86    HA   ALA  12           HA       ALA  12 -10.746  -1.376  -2.627
   87    HB1  ALA  12           HB1      ALA  12 -12.731  -2.390  -4.652
   88    HB2  ALA  12           HB2      ALA  12 -11.079  -2.972  -4.458
   89    HB3  ALA  12           HB3      ALA  12 -11.374  -1.310  -4.971
   90    H    THR  13           HN       THR  13 -13.284  -1.220  -0.982
   91    HA   THR  13           HA       THR  13 -15.030   0.711  -1.986
   92    HB   THR  13           HB       THR  13 -15.505   1.227   0.398
   93    HG1  THR  13           HG1      THR  13 -14.271  -0.388   1.839
   94   HG21  THR  13          HG21      THR  13 -16.281  -1.000   1.041
   95   HG22  THR  13          HG22      THR  13 -15.256  -1.718  -0.202
   96   HG23  THR  13          HG23      THR  13 -16.603  -0.678  -0.660
   97    HA   PRO  14           HA       PRO  14 -12.748   4.505  -2.175
   98    HB2  PRO  14           HB2      PRO  14 -15.000   5.657  -0.583
   99    HB3  PRO  14           HB1      PRO  14 -14.300   6.216  -2.114
  100    HG2  PRO  14           HG2      PRO  14 -16.641   4.980  -2.065
  101    HG3  PRO  14           HG1      PRO  14 -15.476   4.705  -3.375
  102    HD2  PRO  14           HD2      PRO  14 -16.200   2.937  -1.101
  103    HD3  PRO  14           HD1      PRO  14 -15.699   2.515  -2.749
  104    H    GLU  15           HN       GLU  15 -14.208   3.548   0.896
  105    HA   GLU  15           HA       GLU  15 -12.663   5.247   2.550
  106    HB2  GLU  15           HB2      GLU  15 -14.222   2.738   3.062
  107    HB3  GLU  15           HB1      GLU  15 -13.342   3.561   4.338
  108    HG2  GLU  15           HG2      GLU  15 -15.513   4.779   2.652
  109    HG3  GLU  15           HG1      GLU  15 -15.703   4.176   4.296
  110    H    LYS  16           HN       LYS  16 -12.329   1.800   1.724
  111    HA   LYS  16           HA       LYS  16  -9.944   1.546   3.318
  112    HB2  LYS  16           HB2      LYS  16 -11.780  -0.231   2.804
  113    HB3  LYS  16           HB1      LYS  16 -10.897  -0.479   1.309
  114    HG2  LYS  16           HG2      LYS  16  -9.625  -0.714   4.024
  115    HG3  LYS  16           HG1      LYS  16 -10.376  -2.070   3.184
  116    HD2  LYS  16           HD2      LYS  16  -8.820  -1.725   1.301
  117    HD3  LYS  16           HD1      LYS  16  -8.050  -0.417   2.199
  118    HE2  LYS  16           HE2      LYS  16  -8.201  -3.308   3.044
  119    HE3  LYS  16           HE1      LYS  16  -6.782  -2.490   2.395
  120    HZ1  LYS  16           HZ1      LYS  16  -8.146  -1.918   4.968
  121    HZ2  LYS  16           HZ2      LYS  16  -6.901  -0.972   4.327
  122    HZ3  LYS  16           HZ3      LYS  16  -6.603  -2.578   4.757
  123    H    LEU  17           HN       LEU  17 -10.768   1.963  -0.058
  124    HA   LEU  17           HA       LEU  17  -8.318   1.349  -1.235
  125    HB2  LEU  17           HB2      LEU  17 -10.438   1.723  -2.452
  126    HB3  LEU  17           HB1      LEU  17 -10.343   3.425  -2.061
  127    HG   LEU  17           HG       LEU  17  -8.240   3.567  -3.393
  128   HD11  LEU  17          HD11      LEU  17  -7.894   1.692  -5.042
  129   HD12  LEU  17          HD12      LEU  17  -8.932   0.706  -4.012
  130   HD13  LEU  17          HD13      LEU  17  -7.416   1.350  -3.382
  131   HD21  LEU  17          HD21      LEU  17 -10.351   4.240  -4.344
  132   HD22  LEU  17          HD22      LEU  17 -10.710   2.575  -4.796
  133   HD23  LEU  17          HD23      LEU  17  -9.377   3.433  -5.572
  134    H    ALA  18           HN       ALA  18  -9.557   4.413   0.036
  135    HA   ALA  18           HA       ALA  18  -7.302   5.982  -0.612
  136    HB1  ALA  18           HB1      ALA  18  -9.313   6.363   1.607
  137    HB2  ALA  18           HB2      ALA  18  -9.473   6.950  -0.048
  138    HB3  ALA  18           HB3      ALA  18  -8.205   7.588   0.995
  139    H    LYS  19           HN       LYS  19  -8.022   3.833   2.036
  140    HA   LYS  19           HA       LYS  19  -5.876   4.709   3.711
  141    HB2  LYS  19           HB2      LYS  19  -7.993   3.466   4.435
  142    HB3  LYS  19           HB1      LYS  19  -7.224   2.013   3.813
  143    HG2  LYS  19           HG2      LYS  19  -6.889   2.148   6.187
  144    HG3  LYS  19           HG1      LYS  19  -5.344   2.380   5.366
  145    HD2  LYS  19           HD2      LYS  19  -5.525   4.785   5.659
  146    HD3  LYS  19           HD1      LYS  19  -7.107   4.591   6.416
  147    HE2  LYS  19           HE2      LYS  19  -6.036   3.258   8.202
  148    HE3  LYS  19           HE1      LYS  19  -4.468   3.581   7.463
  149    HZ1  LYS  19           HZ1      LYS  19  -6.337   5.614   8.548
  150    HZ2  LYS  19           HZ2      LYS  19  -4.859   5.952   7.800
  151    HZ3  LYS  19           HZ3      LYS  19  -4.891   5.107   9.263
  152    H    0A1  20           HN       0A1  20  -6.377   2.086   1.395
  153    HA   0A1  20           HA       0A1  20  -3.859   0.860   1.627
  154   HBC1  0A1  20           HB1      0A1  20  -5.689   1.098  -0.775
  155   HBC2  0A1  20           HB2      0A1  20  -5.704  -0.192   0.420
  156    HD1  0A1  20           HD1      0A1  20  -4.826   0.460  -2.810
  157    HD2  0A1  20           HD2      0A1  20  -3.148  -1.218   0.712
  158    HE1  0A1  20           HE1      0A1  20  -3.264  -0.831  -4.182
  159    HE2  0A1  20           HE2      0A1  20  -1.572  -2.520  -0.646
  160   HMC1  0A1  20           HM1      0A1  20  -1.889  -1.626  -5.058
  161   HMC2  0A1  20           HM2      0A1  20  -2.800  -3.084  -4.661
  162   HMC3  0A1  20           HM3      0A1  20  -1.121  -3.217  -5.164
  163    H    GLN  21           HN       GLN  21  -5.007   3.519  -0.408
  164    HA   GLN  21           HA       GLN  21  -2.616   4.012  -1.790
  165    HB2  GLN  21           HB2      GLN  21  -4.832   5.894  -0.975
  166    HB3  GLN  21           HB1      GLN  21  -3.528   6.335  -2.067
  167    HG2  GLN  21           HG2      GLN  21  -5.593   4.198  -2.495
  168    HG3  GLN  21           HG1      GLN  21  -5.494   5.751  -3.321
  169   HE21  GLN  21          HE21      GLN  21  -5.465   3.048  -4.417
  170   HE22  GLN  21          HE22      GLN  21  -3.994   2.909  -5.313
  171    H    ALA  22           HN       ALA  22  -3.841   5.291   1.258
  172    HA   ALA  22           HA       ALA  22  -1.724   7.047   1.811
  173    HB1  ALA  22           HB1      ALA  22  -3.482   5.574   3.771
  174    HB2  ALA  22           HB2      ALA  22  -3.861   7.114   3.001
  175    HB3  ALA  22           HB3      ALA  22  -2.504   6.998   4.121
  176    H    ASP  23           HN       ASP  23  -2.137   3.600   2.489
  177    HA   ASP  23           HA       ASP  23   0.275   3.404   4.029
  178    HB2  ASP  23           HB2      ASP  23  -1.777   1.826   4.084
  179    HB3  ASP  23           HB1      ASP  23  -1.048   1.070   2.669
  180    H    LEU  24           HN       LEU  24  -0.592   3.034   0.654
  181    HA   LEU  24           HA       LEU  24   1.785   1.855  -0.261
  182    HB2  LEU  24           HB2      LEU  24  -0.185   3.685  -1.599
  183    HB3  LEU  24           HB1      LEU  24   1.215   3.047  -2.438
  184    HG   LEU  24           HG       LEU  24  -1.024   1.414  -1.242
  185   HD11  LEU  24          HD11      LEU  24  -1.684   2.618  -3.243
  186   HD12  LEU  24          HD12      LEU  24  -1.539   0.892  -3.576
  187   HD13  LEU  24          HD13      LEU  24  -0.271   2.002  -4.098
  188   HD21  LEU  24          HD21      LEU  24   1.052   0.194  -1.087
  189   HD22  LEU  24          HD22      LEU  24   1.448   0.586  -2.761
  190   HD23  LEU  24          HD23      LEU  24   0.083  -0.474  -2.401
  191    H    ALA  25           HN       ALA  25   0.963   5.165   0.524
  192    HA   ALA  25           HA       ALA  25   3.233   6.408  -0.574
  193    HB1  ALA  25           HB1      ALA  25   1.269   7.662   0.164
  194    HB2  ALA  25           HB2      ALA  25   2.736   8.261   0.938
  195    HB3  ALA  25           HB3      ALA  25   1.621   7.231   1.837
  196    H    LYS  26           HN       LYS  26   2.764   4.476   2.204
  197    HA   LYS  26           HA       LYS  26   5.328   5.163   3.396
  198    HB2  LYS  26           HB2      LYS  26   3.359   3.008   4.187
  199    HB3  LYS  26           HB1      LYS  26   4.692   3.618   5.152
  200    HG2  LYS  26           HG2      LYS  26   3.604   5.755   5.390
  201    HG3  LYS  26           HG1      LYS  26   2.311   5.249   4.299
  202    HD2  LYS  26           HD2      LYS  26   1.747   3.435   5.896
  203    HD3  LYS  26           HD1      LYS  26   2.956   4.081   7.004
  204    HE2  LYS  26           HE2      LYS  26   1.733   6.188   7.119
  205    HE3  LYS  26           HE1      LYS  26   0.542   5.568   5.978
  206    HZ1  LYS  26           HZ1      LYS  26   1.088   4.484   8.688
  207    HZ2  LYS  26           HZ2      LYS  26  -0.024   3.844   7.591
  208    HZ3  LYS  26           HZ3      LYS  26  -0.267   5.389   8.232
  209    H    0A1  27           HN       0A1  27   3.679   2.395   1.930
  210    HA   0A1  27           HA       0A1  27   5.792   0.569   2.115
  211   HBC1  0A1  27           HB1      0A1  27   3.431   0.695   0.239
  212   HBC2  0A1  27           HB2      0A1  27   3.574  -0.242   1.722
  213    HD1  0A1  27           HD1      0A1  27   5.223  -2.161   1.780
  214    HD2  0A1  27           HD2      0A1  27   4.124  -0.208  -1.829
  215    HE1  0A1  27           HE1      0A1  27   6.071  -4.082   0.487
  216    HE2  0A1  27           HE2      0A1  27   4.953  -2.100  -3.122
  217   HMC1  0A1  27           HM1      0A1  27   5.494  -3.572  -3.981
  218   HMC2  0A1  27           HM2      0A1  27   4.245  -4.494  -3.148
  219   HMC3  0A1  27           HM3      0A1  27   5.617  -5.332  -3.861
  220    H    GLN  28           HN       GLN  28   4.767   2.536  -0.684
  221    HA   GLN  28           HA       GLN  28   6.768   1.521  -2.402
  222    HB2  GLN  28           HB2      GLN  28   5.218   4.111  -2.574
  223    HB3  GLN  28           HB1      GLN  28   6.166   3.407  -3.878
  224    HG2  GLN  28           HG2      GLN  28   4.715   1.461  -3.916
  225    HG3  GLN  28           HG1      GLN  28   3.785   2.113  -2.569
  226   HE21  GLN  28          HE21      GLN  28   2.914   1.374  -5.228
  227   HE22  GLN  28          HE22      GLN  28   2.203   2.792  -5.922
  228    H    LYS  29           HN       LYS  29   6.684   4.235  -0.189
  229    HA   LYS  29           HA       LYS  29   9.092   5.454  -0.960
  230    HB2  LYS  29           HB2      LYS  29   7.395   6.511   0.486
  231    HB3  LYS  29           HB1      LYS  29   7.760   5.348   1.754
  232    HG2  LYS  29           HG2      LYS  29  10.038   6.208   1.867
  233    HG3  LYS  29           HG1      LYS  29   9.640   7.394   0.627
  234    HD2  LYS  29           HD2      LYS  29   7.957   8.381   2.082
  235    HD3  LYS  29           HD1      LYS  29   8.293   7.166   3.315
  236    HE2  LYS  29           HE2      LYS  29  10.210   9.258   2.294
  237    HE3  LYS  29           HE1      LYS  29   9.398   9.260   3.857
  238    HZ1  LYS  29           HZ1      LYS  29  11.373   7.253   2.925
  239    HZ2  LYS  29           HZ2      LYS  29  10.573   7.211   4.414
  240    HZ3  LYS  29           HZ3      LYS  29  11.653   8.464   4.069
  241    H    ASP  30           HN       ASP  30   8.351   3.090   1.591
  242    HA   ASP  30           HA       ASP  30  11.033   2.663   2.387
  243    HB2  ASP  30           HB2      ASP  30   9.010   2.080   3.745
  244    HB3  ASP  30           HB1      ASP  30   8.702   0.747   2.638
  245    H    LEU  31           HN       LEU  31   9.014   1.292  -0.099
  246    HA   LEU  31           HA       LEU  31  10.573  -0.908  -0.848
  247    HB2  LEU  31           HB2      LEU  31   8.241  -0.402  -1.598
  248    HB3  LEU  31           HB1      LEU  31   8.888   0.865  -2.619
  249    HG   LEU  31           HG       LEU  31  10.256  -0.990  -3.752
  250   HD11  LEU  31          HD11      LEU  31   9.225  -3.220  -3.635
  251   HD12  LEU  31          HD12      LEU  31   8.187  -2.656  -2.324
  252   HD13  LEU  31          HD13      LEU  31   9.936  -2.731  -2.099
  253   HD21  LEU  31          HD21      LEU  31   7.253  -0.979  -4.017
  254   HD22  LEU  31          HD22      LEU  31   8.407  -1.530  -5.231
  255   HD23  LEU  31          HD23      LEU  31   8.356   0.171  -4.772
  256    H    ALA  32           HN       ALA  32  10.685   2.487  -1.824
  257    HA   ALA  32           HA       ALA  32  12.713   2.222  -3.771
  258    HB1  ALA  32           HB1      ALA  32  12.954   4.639  -3.588
  259    HB2  ALA  32           HB2      ALA  32  12.006   4.630  -2.101
  260    HB3  ALA  32           HB3      ALA  32  11.251   4.179  -3.630
  261    H    ASP  33           HN       ASP  33  12.798   2.721  -0.289
  262    HA   ASP  33           HA       ASP  33  15.623   3.143  -0.143
  263    HB2  ASP  33           HB2      ASP  33  14.205   3.957   1.649
  264    HB3  ASP  33           HB1      ASP  33  13.610   2.332   1.965
  265    H    0A1  34           HN       0A1  34  13.486   0.372   0.258
  266    HA   0A1  34           HA       0A1  34  15.400  -1.563   0.923
  267   HBC1  0A1  34           HB1      0A1  34  12.762  -1.728  -0.511
  268   HBC2  0A1  34           HB2      0A1  34  13.099  -2.100   1.174
  269    HD1  0A1  34           HD1      0A1  34  12.384  -3.527  -1.875
  270    HD2  0A1  34           HD2      0A1  34  15.051  -3.986   1.402
  271    HE1  0A1  34           HE1      0A1  34  12.727  -5.874  -2.493
  272    HE2  0A1  34           HE2      0A1  34  15.403  -6.330   0.803
  273   HMC1  0A1  34           HM1      0A1  34  12.999  -9.151  -1.569
  274   HMC2  0A1  34           HM2      0A1  34  13.306  -8.097  -2.952
  275   HMC3  0A1  34           HM3      0A1  34  12.283  -7.539  -1.634
  276    HN1  NH2  35           HN1      NH2  35  14.521  -0.841  -1.493
  277    HN2  NH2  35           HN2      NH2  35  14.767  -0.712  -3.195
  Start of MODEL    7
    1    H1   ACE   0           HA1      ACE   0  14.359  -7.821   3.461
    2    H2   ACE   0           HA2      ACE   0  13.182  -8.813   2.605
    3    H3   ACE   0           HA3      ACE   0  13.013  -8.600   4.346
    4    HA   PRO   1           HA       PRO   1  11.244  -5.078   1.461
    5    HB2  PRO   1           HB2      PRO   1   8.694  -6.037   1.002
    6    HB3  PRO   1           HB1      PRO   1  10.041  -6.167  -0.140
    7    HG2  PRO   1           HG2      PRO   1   8.927  -8.198   1.709
    8    HG3  PRO   1           HG1      PRO   1   9.594  -8.394   0.077
    9    HD2  PRO   1           HD2      PRO   1  10.970  -9.062   2.308
   10    HD3  PRO   1           HD1      PRO   1  11.758  -8.488   0.825
   11    HA   PRO   2           HA       PRO   2   8.962  -3.374   4.880
   12    HB2  PRO   2           HB2      PRO   2   7.496  -1.484   3.547
   13    HB3  PRO   2           HB1      PRO   2   9.216  -1.290   3.934
   14    HG2  PRO   2           HG2      PRO   2   7.937  -2.054   1.368
   15    HG3  PRO   2           HG1      PRO   2   9.356  -1.034   1.669
   16    HD2  PRO   2           HD2      PRO   2   9.525  -3.615   0.834
   17    HD3  PRO   2           HD1      PRO   2  10.775  -2.822   1.810
   18    H    THR   3           HN       THR   3   6.622  -2.777   5.443
   19    HA   THR   3           HA       THR   3   4.999  -5.027   5.102
   20    HB   THR   3           HB       THR   3   3.179  -3.444   6.030
   21    HG1  THR   3           HG1      THR   3   4.079  -1.455   5.535
   22   HG21  THR   3          HG21      THR   3   4.401  -5.060   7.396
   23   HG22  THR   3          HG22      THR   3   4.147  -3.556   8.281
   24   HG23  THR   3          HG23      THR   3   5.726  -3.912   7.580
   25    H    LYS   4           HN       LYS   4   4.178  -5.634   3.210
   26    HA   LYS   4           HA       LYS   4   3.364  -3.646   1.263
   27    HB2  LYS   4           HB2      LYS   4   3.014  -5.606  -0.224
   28    HB3  LYS   4           HB1      LYS   4   4.655  -5.429   0.374
   29    HG2  LYS   4           HG2      LYS   4   4.151  -7.149   2.092
   30    HG3  LYS   4           HG1      LYS   4   2.581  -7.389   1.321
   31    HD2  LYS   4           HD2      LYS   4   5.209  -7.631  -0.110
   32    HD3  LYS   4           HD1      LYS   4   4.362  -9.007   0.611
   33    HE2  LYS   4           HE2      LYS   4   2.409  -8.482  -0.825
   34    HE3  LYS   4           HE1      LYS   4   3.348  -7.196  -1.583
   35    HZ1  LYS   4           HZ1      LYS   4   3.383  -9.215  -2.904
   36    HZ2  LYS   4           HZ2      LYS   4   4.035 -10.085  -1.611
   37    HZ3  LYS   4           HZ3      LYS   4   4.935  -8.851  -2.340
   38    HA   PRO   5           HA       PRO   5  -0.818  -3.984   2.712
   39    HB2  PRO   5           HB2      PRO   5  -1.916  -2.229   0.961
   40    HB3  PRO   5           HB1      PRO   5  -0.943  -1.709   2.350
   41    HG2  PRO   5           HG2      PRO   5  -0.183  -1.915  -0.513
   42    HG3  PRO   5           HG1      PRO   5   0.263  -0.695   0.695
   43    HD2  PRO   5           HD2      PRO   5   1.900  -2.752  -0.078
   44    HD3  PRO   5           HD1      PRO   5   2.000  -1.932   1.493
   45    H    THR   6           HN       THR   6  -2.675  -5.019   2.110
   46    HA   THR   6           HA       THR   6  -2.485  -6.842  -0.078
   47    HB   THR   6           HB       THR   6  -3.548  -7.499   2.024
   48    HG1  THR   6           HG1      THR   6  -4.303  -8.653   0.284
   49   HG21  THR   6          HG21      THR   6  -5.686  -5.489   1.318
   50   HG22  THR   6          HG22      THR   6  -4.538  -5.356   2.650
   51   HG23  THR   6          HG23      THR   6  -5.751  -6.634   2.657
   52    H    LYS   7           HN       LYS   7  -3.823  -6.969  -1.912
   53    HA   LYS   7           HA       LYS   7  -4.489  -4.439  -3.057
   54    HB2  LYS   7           HB2      LYS   7  -5.087  -7.212  -4.107
   55    HB3  LYS   7           HB1      LYS   7  -5.127  -5.719  -5.032
   56    HG2  LYS   7           HG2      LYS   7  -2.690  -6.980  -3.795
   57    HG3  LYS   7           HG1      LYS   7  -3.107  -6.958  -5.507
   58    HD2  LYS   7           HD2      LYS   7  -2.932  -4.530  -5.529
   59    HD3  LYS   7           HD1      LYS   7  -2.553  -4.530  -3.808
   60    HE2  LYS   7           HE2      LYS   7  -0.529  -4.290  -5.130
   61    HE3  LYS   7           HE1      LYS   7  -0.523  -5.817  -4.251
   62    HZ1  LYS   7           HZ1      LYS   7  -1.176  -5.460  -7.124
   63    HZ2  LYS   7           HZ2      LYS   7  -1.213  -6.932  -6.295
   64    HZ3  LYS   7           HZ3      LYS   7   0.253  -6.115  -6.503
   65    HA   PRO   8           HA       PRO   8  -8.671  -4.345  -1.581
   66    HB2  PRO   8           HB2      PRO   8  -9.503  -2.192  -3.012
   67    HB3  PRO   8           HB1      PRO   8  -8.445  -2.049  -1.596
   68    HG2  PRO   8           HG2      PRO   8  -7.757  -1.943  -4.480
   69    HG3  PRO   8           HG1      PRO   8  -7.113  -0.992  -3.129
   70    HD2  PRO   8           HD2      PRO   8  -5.815  -3.124  -4.236
   71    HD3  PRO   8           HD1      PRO   8  -5.592  -2.593  -2.559
   72    H    GLY   9           HN       GLY   9  -9.510  -6.245  -2.455
   73    HA2  GLY   9           HA2      GLY   9 -10.455  -6.145  -5.229
   74    HA3  GLY   9           HA1      GLY   9 -10.304  -7.592  -4.254
   75    H    ASP  10           HN       ASP  10 -11.752  -7.635  -2.314
   76    HA   ASP  10           HA       ASP  10 -14.454  -6.973  -3.207
   77    HB2  ASP  10           HB2      ASP  10 -13.858  -9.302  -2.469
   78    HB3  ASP  10           HB1      ASP  10 -13.616  -8.668  -0.846
   79    H    ASN  11           HN       ASN  11 -12.120  -6.092  -0.888
   80    HA   ASN  11           HA       ASN  11 -14.044  -4.566   0.710
   81    HB2  ASN  11           HB2      ASN  11 -11.116  -5.176   1.188
   82    HB3  ASN  11           HB1      ASN  11 -12.124  -4.218   2.262
   83   HD21  ASN  11          HD21      ASN  11 -14.472  -5.852   1.946
   84   HD22  ASN  11          HD22      ASN  11 -14.167  -7.322   2.801
   85    H    ALA  12           HN       ALA  12 -13.126  -3.932  -2.036
   86    HA   ALA  12           HA       ALA  12 -11.159  -1.875  -1.948
   87    HB1  ALA  12           HB1      ALA  12 -11.513  -3.314  -3.891
   88    HB2  ALA  12           HB2      ALA  12 -11.643  -1.603  -4.303
   89    HB3  ALA  12           HB3      ALA  12 -13.100  -2.582  -4.131
   90    H    THR  13           HN       THR  13 -13.750  -1.502  -0.403
   91    HA   THR  13           HA       THR  13 -15.253   0.615  -1.345
   92    HB   THR  13           HB       THR  13 -15.387   1.323   1.097
   93    HG1  THR  13           HG1      THR  13 -13.411  -0.635   1.202
   94   HG21  THR  13          HG21      THR  13 -17.025  -0.156   0.068
   95   HG22  THR  13          HG22      THR  13 -16.710  -0.629   1.737
   96   HG23  THR  13          HG23      THR  13 -15.999  -1.549   0.411
   97    HA   PRO  14           HA       PRO  14 -12.661   4.070  -1.917
   98    HB2  PRO  14           HB2      PRO  14 -14.215   6.038  -0.676
   99    HB3  PRO  14           HB1      PRO  14 -14.379   5.498  -2.355
  100    HG2  PRO  14           HG2      PRO  14 -15.985   4.772   0.019
  101    HG3  PRO  14           HG1      PRO  14 -16.471   4.933  -1.679
  102    HD2  PRO  14           HD2      PRO  14 -16.141   2.535  -0.493
  103    HD3  PRO  14           HD1      PRO  14 -15.806   2.796  -2.212
  104    H    GLU  15           HN       GLU  15 -13.977   3.562   1.301
  105    HA   GLU  15           HA       GLU  15 -12.232   5.252   2.720
  106    HB2  GLU  15           HB2      GLU  15 -13.633   2.734   3.610
  107    HB3  GLU  15           HB1      GLU  15 -12.892   3.909   4.679
  108    HG2  GLU  15           HG2      GLU  15 -14.463   5.599   3.976
  109    HG3  GLU  15           HG1      GLU  15 -15.171   4.488   2.808
  110    H    LYS  16           HN       LYS  16 -12.104   1.755   2.080
  111    HA   LYS  16           HA       LYS  16  -9.556   1.447   3.361
  112    HB2  LYS  16           HB2      LYS  16 -11.397  -0.325   3.102
  113    HB3  LYS  16           HB1      LYS  16 -10.820  -0.514   1.454
  114    HG2  LYS  16           HG2      LYS  16  -8.623  -1.153   2.275
  115    HG3  LYS  16           HG1      LYS  16  -9.164  -0.920   3.938
  116    HD2  LYS  16           HD2      LYS  16 -10.944  -2.641   3.479
  117    HD3  LYS  16           HD1      LYS  16 -10.127  -2.970   1.952
  118    HE2  LYS  16           HE2      LYS  16  -8.880  -3.205   4.688
  119    HE3  LYS  16           HE1      LYS  16  -9.490  -4.552   3.730
  120    HZ1  LYS  16           HZ1      LYS  16  -7.843  -4.113   2.062
  121    HZ2  LYS  16           HZ2      LYS  16  -7.074  -4.255   3.562
  122    HZ3  LYS  16           HZ3      LYS  16  -7.311  -2.729   2.877
  123    H    LEU  17           HN       LEU  17 -10.729   1.949   0.125
  124    HA   LEU  17           HA       LEU  17  -8.441   1.238  -1.312
  125    HB2  LEU  17           HB2      LEU  17 -10.648   1.570  -2.308
  126    HB3  LEU  17           HB1      LEU  17 -10.572   3.278  -1.932
  127    HG   LEU  17           HG       LEU  17  -8.673   3.514  -3.503
  128   HD11  LEU  17          HD11      LEU  17  -9.216   0.595  -3.984
  129   HD12  LEU  17          HD12      LEU  17  -7.691   1.358  -3.524
  130   HD13  LEU  17          HD13      LEU  17  -8.359   1.620  -5.133
  131   HD21  LEU  17          HD21      LEU  17 -10.014   3.268  -5.535
  132   HD22  LEU  17          HD22      LEU  17 -10.948   3.975  -4.217
  133   HD23  LEU  17          HD23      LEU  17 -11.171   2.279  -4.643
  134    H    ALA  18           HN       ALA  18  -9.505   4.422  -0.112
  135    HA   ALA  18           HA       ALA  18  -7.176   5.805  -0.960
  136    HB1  ALA  18           HB1      ALA  18  -9.282   6.950  -0.459
  137    HB2  ALA  18           HB2      ALA  18  -7.950   7.606   0.492
  138    HB3  ALA  18           HB3      ALA  18  -9.115   6.515   1.242
  139    H    LYS  19           HN       LYS  19  -8.028   4.045   1.949
  140    HA   LYS  19           HA       LYS  19  -5.798   4.837   3.508
  141    HB2  LYS  19           HB2      LYS  19  -7.907   3.741   4.348
  142    HB3  LYS  19           HB1      LYS  19  -7.318   2.231   3.672
  143    HG2  LYS  19           HG2      LYS  19  -5.450   2.216   5.171
  144    HG3  LYS  19           HG1      LYS  19  -5.854   3.830   5.758
  145    HD2  LYS  19           HD2      LYS  19  -6.603   2.187   7.362
  146    HD3  LYS  19           HD1      LYS  19  -8.005   2.942   6.601
  147    HE2  LYS  19           HE2      LYS  19  -8.169   1.008   5.073
  148    HE3  LYS  19           HE1      LYS  19  -6.823   0.255   5.924
  149    HZ1  LYS  19           HZ1      LYS  19  -8.923  -0.600   6.708
  150    HZ2  LYS  19           HZ2      LYS  19  -9.457   0.952   7.100
  151    HZ3  LYS  19           HZ3      LYS  19  -8.162   0.266   7.943
  152    H    0A1  20           HN       0A1  20  -6.391   2.226   1.231
  153    HA   0A1  20           HA       0A1  20  -3.910   0.922   1.393
  154   HBC1  0A1  20           HB1      0A1  20  -5.913   1.238  -0.847
  155   HBC2  0A1  20           HB2      0A1  20  -5.720  -0.134   0.234
  156    HD1  0A1  20           HD1      0A1  20  -4.998   1.120  -2.970
  157    HD2  0A1  20           HD2      0A1  20  -3.400  -1.359   0.086
  158    HE1  0A1  20           HE1      0A1  20  -3.574   0.017  -4.626
  159    HE2  0A1  20           HE2      0A1  20  -1.958  -2.475  -1.559
  160   HMC1  0A1  20           HM1      0A1  20  -2.096  -0.508  -5.582
  161   HMC2  0A1  20           HM2      0A1  20  -3.187  -1.891  -5.688
  162   HMC3  0A1  20           HM3      0A1  20  -1.498  -2.072  -6.146
  163    H    GLN  21           HN       GLN  21  -5.014   3.651  -0.568
  164    HA   GLN  21           HA       GLN  21  -2.645   4.025  -2.044
  165    HB2  GLN  21           HB2      GLN  21  -4.722   6.065  -1.226
  166    HB3  GLN  21           HB1      GLN  21  -3.511   6.297  -2.475
  167    HG2  GLN  21           HG2      GLN  21  -5.753   4.296  -2.495
  168    HG3  GLN  21           HG1      GLN  21  -5.636   5.761  -3.468
  169   HE21  GLN  21          HE21      GLN  21  -5.893   2.946  -4.251
  170   HE22  GLN  21          HE22      GLN  21  -4.557   2.620  -5.296
  171    H    ALA  22           HN       ALA  22  -3.743   5.384   1.029
  172    HA   ALA  22           HA       ALA  22  -1.501   7.060   1.446
  173    HB1  ALA  22           HB1      ALA  22  -2.263   7.196   3.756
  174    HB2  ALA  22           HB2      ALA  22  -3.348   5.830   3.489
  175    HB3  ALA  22           HB3      ALA  22  -3.620   7.352   2.640
  176    H    ASP  23           HN       ASP  23  -2.166   3.703   2.188
  177    HA   ASP  23           HA       ASP  23   0.112   3.262   3.829
  178    HB2  ASP  23           HB2      ASP  23  -2.006   1.815   3.612
  179    HB3  ASP  23           HB1      ASP  23  -1.250   1.144   2.172
  180    H    LEU  24           HN       LEU  24  -0.513   3.092   0.384
  181    HA   LEU  24           HA       LEU  24   1.866   1.857  -0.439
  182    HB2  LEU  24           HB2      LEU  24   0.085   3.859  -1.805
  183    HB3  LEU  24           HB1      LEU  24   1.463   3.117  -2.592
  184    HG   LEU  24           HG       LEU  24  -0.977   1.682  -1.545
  185   HD11  LEU  24          HD11      LEU  24  -1.403   1.211  -3.900
  186   HD12  LEU  24          HD12      LEU  24   0.009   2.165  -4.349
  187   HD13  LEU  24          HD13      LEU  24  -1.377   2.947  -3.590
  188   HD21  LEU  24          HD21      LEU  24   1.495   0.624  -2.909
  189   HD22  LEU  24          HD22      LEU  24   0.021  -0.301  -2.626
  190   HD23  LEU  24          HD23      LEU  24   0.970   0.283  -1.260
  191    H    ALA  25           HN       ALA  25   1.124   5.152   0.449
  192    HA   ALA  25           HA       ALA  25   3.458   6.382  -0.520
  193    HB1  ALA  25           HB1      ALA  25   2.914   8.207   0.992
  194    HB2  ALA  25           HB2      ALA  25   1.779   7.171   1.856
  195    HB3  ALA  25           HB3      ALA  25   1.461   7.624   0.181
  196    H    LYS  26           HN       LYS  26   2.828   4.439   2.244
  197    HA   LYS  26           HA       LYS  26   5.365   5.076   3.516
  198    HB2  LYS  26           HB2      LYS  26   3.225   3.070   4.248
  199    HB3  LYS  26           HB1      LYS  26   4.637   3.448   5.219
  200    HG2  LYS  26           HG2      LYS  26   3.842   5.734   5.506
  201    HG3  LYS  26           HG1      LYS  26   2.427   5.365   4.513
  202    HD2  LYS  26           HD2      LYS  26   1.721   3.682   6.120
  203    HD3  LYS  26           HD1      LYS  26   3.154   3.997   7.098
  204    HE2  LYS  26           HE2      LYS  26   2.395   6.276   7.492
  205    HE3  LYS  26           HE1      LYS  26   0.978   5.986   6.486
  206    HZ1  LYS  26           HZ1      LYS  26   0.246   4.302   8.049
  207    HZ2  LYS  26           HZ2      LYS  26   0.465   5.777   8.843
  208    HZ3  LYS  26           HZ3      LYS  26   1.616   4.551   9.007
  209    H    0A1  27           HN       0A1  27   3.730   2.326   2.014
  210    HA   0A1  27           HA       0A1  27   5.799   0.458   2.288
  211   HBC1  0A1  27           HB1      0A1  27   3.544   0.661   0.290
  212   HBC2  0A1  27           HB2      0A1  27   3.580  -0.291   1.768
  213    HD1  0A1  27           HD1      0A1  27   3.578  -0.652  -1.598
  214    HD2  0A1  27           HD2      0A1  27   5.909  -1.855   1.749
  215    HE1  0A1  27           HE1      0A1  27   4.403  -2.571  -2.875
  216    HE2  0A1  27           HE2      0A1  27   6.746  -3.794   0.480
  217   HMC1  0A1  27           HM1      0A1  27   5.054  -5.952  -2.858
  218   HMC2  0A1  27           HM2      0A1  27   5.293  -4.534  -3.881
  219   HMC3  0A1  27           HM3      0A1  27   4.121  -4.478  -2.570
  220    H    GLN  28           HN       GLN  28   4.893   2.369  -0.588
  221    HA   GLN  28           HA       GLN  28   7.045   1.451  -2.154
  222    HB2  GLN  28           HB2      GLN  28   5.230   3.832  -2.397
  223    HB3  GLN  28           HB1      GLN  28   6.485   3.482  -3.579
  224    HG2  GLN  28           HG2      GLN  28   5.465   1.336  -4.063
  225    HG3  GLN  28           HG1      GLN  28   4.239   1.620  -2.829
  226   HE21  GLN  28          HE21      GLN  28   2.623   1.384  -4.419
  227   HE22  GLN  28          HE22      GLN  28   2.268   2.671  -5.521
  228    H    LYS  29           HN       LYS  29   6.860   3.945   0.239
  229    HA   LYS  29           HA       LYS  29   9.080   5.484  -0.517
  230    HB2  LYS  29           HB2      LYS  29   7.465   6.213   1.172
  231    HB3  LYS  29           HB1      LYS  29   7.957   4.896   2.227
  232    HG2  LYS  29           HG2      LYS  29  10.198   5.854   2.361
  233    HG3  LYS  29           HG1      LYS  29   9.676   7.190   1.339
  234    HD2  LYS  29           HD2      LYS  29   8.021   7.835   3.018
  235    HD3  LYS  29           HD1      LYS  29   8.522   6.485   4.037
  236    HE2  LYS  29           HE2      LYS  29  10.270   8.795   3.190
  237    HE3  LYS  29           HE1      LYS  29   9.509   8.610   4.769
  238    HZ1  LYS  29           HZ1      LYS  29  11.555   6.801   3.592
  239    HZ2  LYS  29           HZ2      LYS  29  10.794   6.569   5.087
  240    HZ3  LYS  29           HZ3      LYS  29  11.797   7.905   4.850
  241    H    ASP  30           HN       ASP  30   8.839   2.919   1.951
  242    HA   ASP  30           HA       ASP  30  11.653   2.666   2.254
  243    HB2  ASP  30           HB2      ASP  30   9.988   2.006   3.992
  244    HB3  ASP  30           HB1      ASP  30   9.521   0.646   2.978
  245    H    LEU  31           HN       LEU  31   9.265   1.144   0.217
  246    HA   LEU  31           HA       LEU  31  10.746  -1.047  -0.695
  247    HB2  LEU  31           HB2      LEU  31   8.311  -0.675  -1.048
  248    HB3  LEU  31           HB1      LEU  31   8.707   0.571  -2.212
  249    HG   LEU  31           HG       LEU  31   9.882  -1.194  -3.567
  250   HD11  LEU  31          HD11      LEU  31   8.563  -2.962  -1.523
  251   HD12  LEU  31          HD12      LEU  31  10.272  -2.897  -1.958
  252   HD13  LEU  31          HD13      LEU  31   9.094  -3.533  -3.103
  253   HD21  LEU  31          HD21      LEU  31   7.666  -0.352  -4.129
  254   HD22  LEU  31          HD22      LEU  31   6.933  -1.550  -3.062
  255   HD23  LEU  31          HD23      LEU  31   7.809  -2.069  -4.503
  256    H    ALA  32           HN       ALA  32  10.693   2.315  -1.710
  257    HA   ALA  32           HA       ALA  32  12.223   2.064  -4.054
  258    HB1  ALA  32           HB1      ALA  32  10.976   4.091  -3.479
  259    HB2  ALA  32           HB2      ALA  32  12.669   4.446  -3.820
  260    HB3  ALA  32           HB3      ALA  32  12.095   4.401  -2.152
  261    H    ASP  33           HN       ASP  33  13.107   2.165  -0.681
  262    HA   ASP  33           HA       ASP  33  15.942   2.399  -1.237
  263    HB2  ASP  33           HB2      ASP  33  15.107   3.442   0.784
  264    HB3  ASP  33           HB1      ASP  33  14.420   1.918   1.333
  265    H    0A1  34           HN       0A1  34  13.608  -0.060  -0.384
  266    HA   0A1  34           HA       0A1  34  15.341  -2.235   0.001
  267   HBC1  0A1  34           HB1      0A1  34  12.534  -2.141  -1.090
  268   HBC2  0A1  34           HB2      0A1  34  12.988  -2.344   0.595
  269    HD1  0A1  34           HD1      0A1  34  12.020  -4.013  -2.335
  270    HD2  0A1  34           HD2      0A1  34  14.544  -4.441   1.062
  271    HE1  0A1  34           HE1      0A1  34  12.035  -6.443  -2.662
  272    HE2  0A1  34           HE2      0A1  34  14.566  -6.865   0.752
  273   HMC1  0A1  34           HM1      0A1  34  14.727  -9.684  -1.095
  274   HMC2  0A1  34           HM2      0A1  34  14.127  -9.119   0.467
  275   HMC3  0A1  34           HM3      0A1  34  15.230  -8.115  -0.466
  276    HN1  NH2  35           HN1      NH2  35  14.420  -1.194  -2.216
  277    HN2  NH2  35           HN2      NH2  35  14.541  -0.937  -3.919
  Start of MODEL    8
    1    H1   ACE   0           HA1      ACE   0  12.841  -8.142   4.505
    2    H2   ACE   0           HA2      ACE   0  14.396  -7.650   3.840
    3    H3   ACE   0           HA3      ACE   0  13.277  -8.549   2.818
    4    HA   PRO   1           HA       PRO   1  11.608  -4.691   1.377
    5    HB2  PRO   1           HB2      PRO   1   9.053  -5.585   0.845
    6    HB3  PRO   1           HB1      PRO   1  10.430  -5.791  -0.247
    7    HG2  PRO   1           HG2      PRO   1   9.195  -7.736   1.619
    8    HG3  PRO   1           HG1      PRO   1   9.886  -7.994   0.005
    9    HD2  PRO   1           HD2      PRO   1  11.204  -8.655   2.270
   10    HD3  PRO   1           HD1      PRO   1  12.034  -8.131   0.793
   11    HA   PRO   2           HA       PRO   2   9.195  -2.945   4.706
   12    HB2  PRO   2           HB2      PRO   2   7.564  -1.248   3.297
   13    HB3  PRO   2           HB1      PRO   2   9.258  -0.893   3.680
   14    HG2  PRO   2           HG2      PRO   2   8.067  -1.865   1.143
   15    HG3  PRO   2           HG1      PRO   2   9.394  -0.721   1.407
   16    HD2  PRO   2           HD2      PRO   2   9.789  -3.300   0.674
   17    HD3  PRO   2           HD1      PRO   2  10.953  -2.378   1.643
   18    H    THR   3           HN       THR   3   6.788  -2.426   5.186
   19    HA   THR   3           HA       THR   3   5.345  -4.864   4.866
   20    HB   THR   3           HB       THR   3   3.513  -3.404   6.034
   21    HG1  THR   3           HG1      THR   3   4.136  -1.472   6.681
   22   HG21  THR   3          HG21      THR   3   6.118  -4.071   7.404
   23   HG22  THR   3          HG22      THR   3   4.802  -5.205   7.097
   24   HG23  THR   3          HG23      THR   3   4.557  -3.845   8.193
   25    H    LYS   4           HN       LYS   4   4.291  -5.365   3.081
   26    HA   LYS   4           HA       LYS   4   3.194  -3.268   1.397
   27    HB2  LYS   4           HB2      LYS   4   2.726  -5.159  -0.179
   28    HB3  LYS   4           HB1      LYS   4   4.421  -4.904   0.198
   29    HG2  LYS   4           HG2      LYS   4   4.039  -6.737   1.991
   30    HG3  LYS   4           HG1      LYS   4   2.618  -7.134   1.017
   31    HD2  LYS   4           HD2      LYS   4   5.438  -6.934  -0.021
   32    HD3  LYS   4           HD1      LYS   4   4.616  -8.448   0.378
   33    HE2  LYS   4           HE2      LYS   4   2.947  -8.007  -1.338
   34    HE3  LYS   4           HE1      LYS   4   3.694  -6.451  -1.692
   35    HZ1  LYS   4           HZ1      LYS   4   4.354  -8.107  -3.302
   36    HZ2  LYS   4           HZ2      LYS   4   4.948  -9.112  -2.083
   37    HZ3  LYS   4           HZ3      LYS   4   5.698  -7.630  -2.391
   38    HA   PRO   5           HA       PRO   5  -0.783  -3.906   3.127
   39    HB2  PRO   5           HB2      PRO   5  -2.208  -2.315   1.458
   40    HB3  PRO   5           HB1      PRO   5  -1.088  -1.675   2.671
   41    HG2  PRO   5           HG2      PRO   5  -0.797  -1.821  -0.244
   42    HG3  PRO   5           HG1      PRO   5  -0.044  -0.720   0.920
   43    HD2  PRO   5           HD2      PRO   5   1.128  -2.996  -0.291
   44    HD3  PRO   5           HD1      PRO   5   1.816  -1.981   0.988
   45    H    THR   6           HN       THR   6  -3.031  -4.499   2.541
   46    HA   THR   6           HA       THR   6  -2.996  -6.780   0.800
   47    HB   THR   6           HB       THR   6  -4.213  -6.843   2.943
   48    HG1  THR   6           HG1      THR   6  -5.870  -8.018   2.142
   49   HG21  THR   6          HG21      THR   6  -6.365  -5.682   3.172
   50   HG22  THR   6          HG22      THR   6  -6.081  -4.863   1.636
   51   HG23  THR   6          HG23      THR   6  -5.027  -4.544   3.014
   52    H    LYS   7           HN       LYS   7  -4.288  -7.110  -1.026
   53    HA   LYS   7           HA       LYS   7  -4.661  -4.754  -2.628
   54    HB2  LYS   7           HB2      LYS   7  -5.273  -7.645  -3.260
   55    HB3  LYS   7           HB1      LYS   7  -5.232  -6.325  -4.420
   56    HG2  LYS   7           HG2      LYS   7  -2.906  -7.399  -2.840
   57    HG3  LYS   7           HG1      LYS   7  -3.199  -7.606  -4.569
   58    HD2  LYS   7           HD2      LYS   7  -3.048  -5.158  -4.847
   59    HD3  LYS   7           HD1      LYS   7  -2.663  -5.008  -3.134
   60    HE2  LYS   7           HE2      LYS   7  -0.651  -4.936  -4.520
   61    HE3  LYS   7           HE1      LYS   7  -0.651  -6.330  -3.446
   62    HZ1  LYS   7           HZ1      LYS   7   0.082  -6.832  -5.731
   63    HZ2  LYS   7           HZ2      LYS   7  -1.460  -6.427  -6.299
   64    HZ3  LYS   7           HZ3      LYS   7  -1.260  -7.740  -5.253
   65    HA   PRO   8           HA       PRO   8  -8.996  -4.443  -1.656
   66    HB2  PRO   8           HB2      PRO   8  -9.506  -2.232  -3.103
   67    HB3  PRO   8           HB1      PRO   8  -8.566  -2.165  -1.600
   68    HG2  PRO   8           HG2      PRO   8  -7.629  -2.089  -4.414
   69    HG3  PRO   8           HG1      PRO   8  -7.039  -1.194  -3.001
   70    HD2  PRO   8           HD2      PRO   8  -5.843  -3.454  -4.039
   71    HD3  PRO   8           HD1      PRO   8  -5.640  -2.871  -2.377
   72    H    GLY   9           HN       GLY   9  -9.936  -6.210  -2.643
   73    HA2  GLY   9           HA2      GLY   9 -10.395  -6.086  -5.537
   74    HA3  GLY   9           HA1      GLY   9 -10.602  -7.505  -4.529
   75    H    ASP  10           HN       ASP  10 -12.337  -7.328  -2.883
   76    HA   ASP  10           HA       ASP  10 -14.698  -6.087  -4.088
   77    HB2  ASP  10           HB2      ASP  10 -14.926  -8.454  -3.617
   78    HB3  ASP  10           HB1      ASP  10 -14.452  -8.200  -1.940
   79    H    ASN  11           HN       ASN  11 -12.633  -5.933  -1.366
   80    HA   ASN  11           HA       ASN  11 -14.426  -4.221   0.163
   81    HB2  ASN  11           HB2      ASN  11 -11.607  -5.164   0.748
   82    HB3  ASN  11           HB1      ASN  11 -12.601  -4.220   1.846
   83   HD21  ASN  11          HD21      ASN  11 -15.058  -5.625   1.206
   84   HD22  ASN  11          HD22      ASN  11 -14.929  -7.179   1.948
   85    H    ALA  12           HN       ALA  12 -13.259  -3.530  -2.471
   86    HA   ALA  12           HA       ALA  12 -11.157  -1.635  -2.070
   87    HB1  ALA  12           HB1      ALA  12 -12.860  -2.141  -4.492
   88    HB2  ALA  12           HB2      ALA  12 -11.359  -2.984  -4.102
   89    HB3  ALA  12           HB3      ALA  12 -11.337  -1.254  -4.451
   90    H    THR  13           HN       THR  13 -13.741  -1.111  -0.711
   91    HA   THR  13           HA       THR  13 -15.153   1.010  -1.860
   92    HB   THR  13           HB       THR  13 -15.634   1.651   0.558
   93    HG1  THR  13           HG1      THR  13 -14.904   0.152   2.126
   94   HG21  THR  13          HG21      THR  13 -17.000  -0.329   0.977
   95   HG22  THR  13          HG22      THR  13 -16.093  -1.222  -0.244
   96   HG23  THR  13          HG23      THR  13 -17.090   0.156  -0.715
   97    HA   PRO  14           HA       PRO  14 -12.536   4.568  -1.917
   98    HB2  PRO  14           HB2      PRO  14 -14.570   5.910  -0.190
   99    HB3  PRO  14           HB1      PRO  14 -13.871   6.443  -1.730
  100    HG2  PRO  14           HG2      PRO  14 -16.338   5.480  -1.612
  101    HG3  PRO  14           HG1      PRO  14 -15.272   5.139  -2.988
  102    HD2  PRO  14           HD2      PRO  14 -16.109   3.356  -0.770
  103    HD3  PRO  14           HD1      PRO  14 -15.701   2.963  -2.448
  104    H    GLU  15           HN       GLU  15 -13.950   3.616   1.154
  105    HA   GLU  15           HA       GLU  15 -12.261   5.098   2.850
  106    HB2  GLU  15           HB2      GLU  15 -13.777   2.540   3.336
  107    HB3  GLU  15           HB1      GLU  15 -13.045   3.525   4.591
  108    HG2  GLU  15           HG2      GLU  15 -14.513   5.356   4.085
  109    HG3  GLU  15           HG1      GLU  15 -15.174   4.487   2.701
  110    H    LYS  16           HN       LYS  16 -12.095   1.705   1.759
  111    HA   LYS  16           HA       LYS  16  -9.596   1.343   3.180
  112    HB2  LYS  16           HB2      LYS  16 -11.445  -0.408   2.952
  113    HB3  LYS  16           HB1      LYS  16 -10.871  -0.637   1.308
  114    HG2  LYS  16           HG2      LYS  16  -8.750  -1.380   2.048
  115    HG3  LYS  16           HG1      LYS  16  -9.081  -0.882   3.707
  116    HD2  LYS  16           HD2      LYS  16 -10.917  -2.554   3.781
  117    HD3  LYS  16           HD1      LYS  16 -10.424  -3.108   2.179
  118    HE2  LYS  16           HE2      LYS  16  -8.265  -3.762   3.016
  119    HE3  LYS  16           HE1      LYS  16  -8.621  -3.061   4.594
  120    HZ1  LYS  16           HZ1      LYS  16  -8.904  -5.436   4.652
  121    HZ2  LYS  16           HZ2      LYS  16  -9.999  -5.384   3.366
  122    HZ3  LYS  16           HZ3      LYS  16 -10.406  -4.687   4.851
  123    H    LEU  17           HN       LEU  17 -10.709   1.890  -0.067
  124    HA   LEU  17           HA       LEU  17  -8.397   1.200  -1.477
  125    HB2  LEU  17           HB2      LEU  17 -10.552   1.700  -2.532
  126    HB3  LEU  17           HB1      LEU  17 -10.415   3.373  -2.037
  127    HG   LEU  17           HG       LEU  17  -8.411   3.596  -3.500
  128   HD11  LEU  17          HD11      LEU  17  -8.179   1.821  -5.275
  129   HD12  LEU  17          HD12      LEU  17  -9.158   0.778  -4.242
  130   HD13  LEU  17          HD13      LEU  17  -7.601   1.377  -3.671
  131   HD21  LEU  17          HD21      LEU  17  -9.684   3.634  -5.586
  132   HD22  LEU  17          HD22      LEU  17 -10.617   4.295  -4.243
  133   HD23  LEU  17          HD23      LEU  17 -10.948   2.665  -4.827
  134    H    ALA  18           HN       ALA  18  -9.386   4.293  -0.038
  135    HA   ALA  18           HA       ALA  18  -7.007   5.682  -0.715
  136    HB1  ALA  18           HB1      ALA  18  -7.764   7.368   0.870
  137    HB2  ALA  18           HB2      ALA  18  -8.968   6.248   1.508
  138    HB3  ALA  18           HB3      ALA  18  -9.096   6.830  -0.152
  139    H    LYS  19           HN       LYS  19  -7.954   3.675   2.001
  140    HA   LYS  19           HA       LYS  19  -5.772   4.267   3.698
  141    HB2  LYS  19           HB2      LYS  19  -7.823   3.077   4.427
  142    HB3  LYS  19           HB1      LYS  19  -7.339   1.688   3.464
  143    HG2  LYS  19           HG2      LYS  19  -5.299   1.491   4.848
  144    HG3  LYS  19           HG1      LYS  19  -5.899   2.811   5.857
  145    HD2  LYS  19           HD2      LYS  19  -7.907   1.480   6.364
  146    HD3  LYS  19           HD1      LYS  19  -7.253   0.153   5.402
  147    HE2  LYS  19           HE2      LYS  19  -5.294   0.084   6.912
  148    HE3  LYS  19           HE1      LYS  19  -6.048   1.332   7.901
  149    HZ1  LYS  19           HZ1      LYS  19  -7.898  -0.163   8.315
  150    HZ2  LYS  19           HZ2      LYS  19  -6.441  -0.870   8.803
  151    HZ3  LYS  19           HZ3      LYS  19  -7.178  -1.360   7.362
  152    H    0A1  20           HN       0A1  20  -6.294   1.840   1.200
  153    HA   0A1  20           HA       0A1  20  -3.815   0.534   1.347
  154   HBC1  0A1  20           HB1      0A1  20  -5.803   0.960  -0.886
  155   HBC2  0A1  20           HB2      0A1  20  -5.584  -0.474   0.104
  156    HD1  0A1  20           HD1      0A1  20  -4.955   0.946  -3.027
  157    HD2  0A1  20           HD2      0A1  20  -3.196  -1.614  -0.127
  158    HE1  0A1  20           HE1      0A1  20  -3.534  -0.032  -4.770
  159    HE2  0A1  20           HE2      0A1  20  -1.764  -2.607  -1.863
  160   HMC1  0A1  20           HM1      0A1  20  -2.338  -3.199  -5.939
  161   HMC2  0A1  20           HM2      0A1  20  -2.291  -1.483  -6.344
  162   HMC3  0A1  20           HM3      0A1  20  -3.587  -2.107  -5.330
  163    H    GLN  21           HN       GLN  21  -4.884   3.303  -0.592
  164    HA   GLN  21           HA       GLN  21  -2.454   3.759  -1.934
  165    HB2  GLN  21           HB2      GLN  21  -4.667   5.679  -1.196
  166    HB3  GLN  21           HB1      GLN  21  -3.376   6.033  -2.336
  167    HG2  GLN  21           HG2      GLN  21  -4.122   4.217  -3.766
  168    HG3  GLN  21           HG1      GLN  21  -5.394   3.825  -2.611
  169   HE21  GLN  21          HE21      GLN  21  -5.557   4.592  -5.410
  170   HE22  GLN  21          HE22      GLN  21  -6.563   5.995  -5.468
  171    H    ALA  22           HN       ALA  22  -3.731   5.022   1.103
  172    HA   ALA  22           HA       ALA  22  -1.629   6.811   1.659
  173    HB1  ALA  22           HB1      ALA  22  -3.780   6.880   2.824
  174    HB2  ALA  22           HB2      ALA  22  -2.434   6.778   3.959
  175    HB3  ALA  22           HB3      ALA  22  -3.404   5.345   3.608
  176    H    ASP  23           HN       ASP  23  -2.094   3.394   2.447
  177    HA   ASP  23           HA       ASP  23   0.270   3.159   4.009
  178    HB2  ASP  23           HB2      ASP  23  -1.736   1.561   3.974
  179    HB3  ASP  23           HB1      ASP  23  -1.028   0.890   2.506
  180    H    LEU  24           HN       LEU  24  -0.463   2.839   0.597
  181    HA   LEU  24           HA       LEU  24   1.960   1.739  -0.279
  182    HB2  LEU  24           HB2      LEU  24   0.036   3.621  -1.621
  183    HB3  LEU  24           HB1      LEU  24   1.448   2.977  -2.431
  184    HG   LEU  24           HG       LEU  24  -0.858   1.363  -1.346
  185   HD11  LEU  24          HD11      LEU  24  -1.419   2.640  -3.337
  186   HD12  LEU  24          HD12      LEU  24  -1.318   0.918  -3.703
  187   HD13  LEU  24          HD13      LEU  24  -0.000   1.998  -4.162
  188   HD21  LEU  24          HD21      LEU  24   1.198   0.099  -1.165
  189   HD22  LEU  24          HD22      LEU  24   1.633   0.512  -2.823
  190   HD23  LEU  24          HD23      LEU  24   0.239  -0.522  -2.509
  191    H    ALA  25           HN       ALA  25   1.091   4.983   0.666
  192    HA   ALA  25           HA       ALA  25   3.313   6.323  -0.428
  193    HB1  ALA  25           HB1      ALA  25   1.310   7.494   0.355
  194    HB2  ALA  25           HB2      ALA  25   2.770   8.127   1.115
  195    HB3  ALA  25           HB3      ALA  25   1.706   7.048   2.016
  196    H    LYS  26           HN       LYS  26   2.910   4.344   2.350
  197    HA   LYS  26           HA       LYS  26   5.480   5.094   3.489
  198    HB2  LYS  26           HB2      LYS  26   3.566   2.924   4.368
  199    HB3  LYS  26           HB1      LYS  26   4.911   3.577   5.286
  200    HG2  LYS  26           HG2      LYS  26   2.412   5.059   4.504
  201    HG3  LYS  26           HG1      LYS  26   2.800   4.438   6.109
  202    HD2  LYS  26           HD2      LYS  26   4.763   5.925   6.184
  203    HD3  LYS  26           HD1      LYS  26   4.318   6.567   4.603
  204    HE2  LYS  26           HE2      LYS  26   2.631   6.714   7.098
  205    HE3  LYS  26           HE1      LYS  26   3.591   8.033   6.436
  206    HZ1  LYS  26           HZ1      LYS  26   2.225   7.969   4.438
  207    HZ2  LYS  26           HZ2      LYS  26   1.273   8.234   5.811
  208    HZ3  LYS  26           HZ3      LYS  26   1.298   6.707   5.084
  209    H    0A1  27           HN       0A1  27   3.860   2.254   2.135
  210    HA   0A1  27           HA       0A1  27   6.015   0.480   2.212
  211   HBC1  0A1  27           HB1      0A1  27   3.584   0.615   0.428
  212   HBC2  0A1  27           HB2      0A1  27   3.808  -0.366   1.868
  213    HD1  0A1  27           HD1      0A1  27   3.520  -0.603  -1.505
  214    HD2  0A1  27           HD2      0A1  27   6.130  -1.887   1.594
  215    HE1  0A1  27           HE1      0A1  27   4.252  -2.459  -2.909
  216    HE2  0A1  27           HE2      0A1  27   6.889  -3.764   0.188
  217   HMC1  0A1  27           HM1      0A1  27   5.462  -3.381  -3.993
  218   HMC2  0A1  27           HM2      0A1  27   4.289  -4.501  -3.298
  219   HMC3  0A1  27           HM3      0A1  27   5.728  -5.127  -4.095
  220    H    GLN  28           HN       GLN  28   4.840   2.383  -0.584
  221    HA   GLN  28           HA       GLN  28   6.890   1.514  -2.310
  222    HB2  GLN  28           HB2      GLN  28   4.972   3.824  -2.398
  223    HB3  GLN  28           HB1      GLN  28   6.180   3.583  -3.653
  224    HG2  GLN  28           HG2      GLN  28   5.260   1.359  -4.099
  225    HG3  GLN  28           HG1      GLN  28   4.038   1.625  -2.860
  226   HE21  GLN  28          HE21      GLN  28   2.429   1.307  -4.448
  227   HE22  GLN  28          HE22      GLN  28   2.028   2.558  -5.572
  228    H    LYS  29           HN       LYS  29   6.731   4.136  -0.009
  229    HA   LYS  29           HA       LYS  29   8.913   5.634  -0.934
  230    HB2  LYS  29           HB2      LYS  29   7.316   6.474   0.732
  231    HB3  LYS  29           HB1      LYS  29   7.879   5.267   1.883
  232    HG2  LYS  29           HG2      LYS  29  10.108   6.274   1.810
  233    HG3  LYS  29           HG1      LYS  29   9.487   7.517   0.728
  234    HD2  LYS  29           HD2      LYS  29   7.895   8.213   2.465
  235    HD3  LYS  29           HD1      LYS  29   8.556   6.985   3.547
  236    HE2  LYS  29           HE2      LYS  29   9.521   9.140   4.073
  237    HE3  LYS  29           HE1      LYS  29  10.758   8.078   3.403
  238    HZ1  LYS  29           HZ1      LYS  29  10.398   9.176   1.239
  239    HZ2  LYS  29           HZ2      LYS  29  10.964  10.233   2.427
  240    HZ3  LYS  29           HZ3      LYS  29   9.334  10.260   1.982
  241    H    ASP  30           HN       ASP  30   8.725   3.214   1.676
  242    HA   ASP  30           HA       ASP  30  11.529   3.034   2.035
  243    HB2  ASP  30           HB2      ASP  30   9.832   2.327   3.729
  244    HB3  ASP  30           HB1      ASP  30   9.455   0.941   2.712
  245    H    LEU  31           HN       LEU  31   9.251   1.385  -0.043
  246    HA   LEU  31           HA       LEU  31  10.879  -0.733  -0.876
  247    HB2  LEU  31           HB2      LEU  31   8.431  -0.504  -1.299
  248    HB3  LEU  31           HB1      LEU  31   8.792   0.729  -2.490
  249    HG   LEU  31           HG       LEU  31  10.093  -0.994  -3.768
  250   HD11  LEU  31          HD11      LEU  31   8.894  -2.790  -1.676
  251   HD12  LEU  31          HD12      LEU  31  10.592  -2.623  -2.128
  252   HD13  LEU  31          HD13      LEU  31   9.454  -3.373  -3.242
  253   HD21  LEU  31          HD21      LEU  31   7.845  -0.347  -4.411
  254   HD22  LEU  31          HD22      LEU  31   7.166  -1.526  -3.288
  255   HD23  LEU  31          HD23      LEU  31   8.095  -2.071  -4.684
  256    H    ALA  32           HN       ALA  32  10.604   2.593  -1.998
  257    HA   ALA  32           HA       ALA  32  12.373   2.379  -4.193
  258    HB1  ALA  32           HB1      ALA  32  12.571   4.825  -4.001
  259    HB2  ALA  32           HB2      ALA  32  11.727   4.758  -2.454
  260    HB3  ALA  32           HB3      ALA  32  10.895   4.285  -3.934
  261    H    ASP  33           HN       ASP  33  12.833   2.958  -0.765
  262    HA   ASP  33           HA       ASP  33  15.638   3.410  -0.864
  263    HB2  ASP  33           HB2      ASP  33  14.452   4.158   1.074
  264    HB3  ASP  33           HB1      ASP  33  13.767   2.561   1.351
  265    H    0A1  34           HN       0A1  34  13.613   0.573  -0.444
  266    HA   0A1  34           HA       0A1  34  15.771  -1.265  -0.075
  267   HBC1  0A1  34           HB1      0A1  34  12.905  -1.758  -0.882
  268   HBC2  0A1  34           HB2      0A1  34  13.498  -1.710   0.768
  269    HD1  0A1  34           HD1      0A1  34  12.564  -3.840  -1.803
  270    HD2  0A1  34           HD2      0A1  34  15.587  -3.390   1.162
  271    HE1  0A1  34           HE1      0A1  34  13.025  -6.249  -1.917
  272    HE2  0A1  34           HE2      0A1  34  16.055  -5.794   1.058
  273   HMC1  0A1  34           HM1      0A1  34  15.117  -7.556   1.535
  274   HMC2  0A1  34           HM2      0A1  34  16.574  -7.732   0.557
  275   HMC3  0A1  34           HM3      0A1  34  15.457  -9.081   0.711
  276    HN1  NH2  35           HN1      NH2  35  17.017  -0.773  -1.728
  277    HN2  NH2  35           HN2      NH2  35  15.597  -1.389  -2.490
  Start of MODEL    9
    1    H1   ACE   0           HA1      ACE   0  13.980  -8.710   3.123
    2    H2   ACE   0           HA2      ACE   0  12.570  -9.077   4.114
    3    H3   ACE   0           HA3      ACE   0  13.774  -7.944   4.728
    4    HA   PRO   1           HA       PRO   1  11.150  -5.773   1.234
    5    HB2  PRO   1           HB2      PRO   1   8.651  -7.301   1.458
    6    HB3  PRO   1           HB1      PRO   1   9.538  -6.815   0.005
    7    HG2  PRO   1           HG2      PRO   1   9.410  -9.367   0.813
    8    HG3  PRO   1           HG1      PRO   1  10.824  -8.692  -0.019
    9    HD2  PRO   1           HD2      PRO   1  10.443  -9.271   2.882
   10    HD3  PRO   1           HD1      PRO   1  11.886  -9.474   1.867
   11    HA   PRO   2           HA       PRO   2   9.178  -3.534   4.504
   12    HB2  PRO   2           HB2      PRO   2   7.545  -2.055   2.596
   13    HB3  PRO   2           HB1      PRO   2   8.925  -1.491   3.549
   14    HG2  PRO   2           HG2      PRO   2   9.001  -1.783   0.865
   15    HG3  PRO   2           HG1      PRO   2  10.423  -1.944   1.912
   16    HD2  PRO   2           HD2      PRO   2   8.771  -4.071   0.635
   17    HD3  PRO   2           HD1      PRO   2  10.526  -4.001   0.900
   18    H    THR   3           HN       THR   3   6.933  -2.750   5.206
   19    HA   THR   3           HA       THR   3   5.180  -4.982   5.267
   20    HB   THR   3           HB       THR   3   3.633  -3.143   6.348
   21    HG1  THR   3           HG1      THR   3   4.578  -1.270   6.696
   22   HG21  THR   3          HG21      THR   3   4.663  -4.967   7.588
   23   HG22  THR   3          HG22      THR   3   4.816  -3.459   8.488
   24   HG23  THR   3          HG23      THR   3   6.201  -4.107   7.611
   25    H    LYS   4           HN       LYS   4   4.189  -5.539   3.420
   26    HA   LYS   4           HA       LYS   4   3.161  -3.490   1.640
   27    HB2  LYS   4           HB2      LYS   4   2.684  -5.387   0.128
   28    HB3  LYS   4           HB1      LYS   4   4.373  -5.215   0.567
   29    HG2  LYS   4           HG2      LYS   4   4.094  -7.014   2.222
   30    HG3  LYS   4           HG1      LYS   4   2.425  -7.218   1.673
   31    HD2  LYS   4           HD2      LYS   4   3.314  -7.552  -0.622
   32    HD3  LYS   4           HD1      LYS   4   4.941  -7.573   0.064
   33    HE2  LYS   4           HE2      LYS   4   4.249  -9.466   1.512
   34    HE3  LYS   4           HE1      LYS   4   2.695  -9.491   0.681
   35    HZ1  LYS   4           HZ1      LYS   4   5.339  -9.904  -0.604
   36    HZ2  LYS   4           HZ2      LYS   4   3.840  -9.960  -1.385
   37    HZ3  LYS   4           HZ3      LYS   4   4.233 -11.124  -0.225
   38    HA   PRO   5           HA       PRO   5  -0.908  -3.926   3.347
   39    HB2  PRO   5           HB2      PRO   5  -2.136  -2.157   1.704
   40    HB3  PRO   5           HB1      PRO   5  -1.070  -1.645   3.025
   41    HG2  PRO   5           HG2      PRO   5  -0.521  -1.795   0.112
   42    HG3  PRO   5           HG1      PRO   5   0.015  -0.600   1.308
   43    HD2  PRO   5           HD2      PRO   5   1.575  -2.658   0.365
   44    HD3  PRO   5           HD1      PRO   5   1.823  -1.834   1.915
   45    H    THR   6           HN       THR   6  -3.011  -4.649   2.674
   46    HA   THR   6           HA       THR   6  -2.826  -6.733   0.745
   47    HB   THR   6           HB       THR   6  -4.162  -7.019   2.766
   48    HG1  THR   6           HG1      THR   6  -4.820  -8.323   1.114
   49   HG21  THR   6          HG21      THR   6  -5.977  -4.924   1.570
   50   HG22  THR   6          HG22      THR   6  -5.027  -4.766   3.048
   51   HG23  THR   6          HG23      THR   6  -6.360  -5.918   2.976
   52    H    LYS   7           HN       LYS   7  -3.731  -6.937  -1.228
   53    HA   LYS   7           HA       LYS   7  -4.163  -4.576  -2.747
   54    HB2  LYS   7           HB2      LYS   7  -4.762  -7.444  -3.501
   55    HB3  LYS   7           HB1      LYS   7  -4.574  -6.093  -4.609
   56    HG2  LYS   7           HG2      LYS   7  -2.409  -7.172  -2.817
   57    HG3  LYS   7           HG1      LYS   7  -2.593  -7.540  -4.532
   58    HD2  LYS   7           HD2      LYS   7  -2.304  -5.181  -5.072
   59    HD3  LYS   7           HD1      LYS   7  -2.149  -4.799  -3.358
   60    HE2  LYS   7           HE2      LYS   7   0.033  -4.909  -4.458
   61    HE3  LYS   7           HE1      LYS   7  -0.133  -6.146  -3.216
   62    HZ1  LYS   7           HZ1      LYS   7  -0.532  -6.621  -6.120
   63    HZ2  LYS   7           HZ2      LYS   7  -0.517  -7.790  -4.896
   64    HZ3  LYS   7           HZ3      LYS   7   0.899  -6.955  -5.282
   65    HA   PRO   8           HA       PRO   8  -8.504  -4.179  -1.879
   66    HB2  PRO   8           HB2      PRO   8  -9.031  -2.153  -3.603
   67    HB3  PRO   8           HB1      PRO   8  -8.152  -1.908  -2.081
   68    HG2  PRO   8           HG2      PRO   8  -7.100  -2.143  -4.849
   69    HG3  PRO   8           HG1      PRO   8  -6.597  -1.060  -3.535
   70    HD2  PRO   8           HD2      PRO   8  -5.249  -3.332  -4.204
   71    HD3  PRO   8           HD1      PRO   8  -5.253  -2.635  -2.574
   72    H    GLY   9           HN       GLY   9  -9.320  -6.124  -2.672
   73    HA2  GLY   9           HA2      GLY   9 -10.027  -6.204  -5.527
   74    HA3  GLY   9           HA1      GLY   9 -10.054  -7.575  -4.434
   75    H    ASP  10           HN       ASP  10 -11.644  -7.450  -2.669
   76    HA   ASP  10           HA       ASP  10 -14.191  -6.366  -3.617
   77    HB2  ASP  10           HB2      ASP  10 -14.197  -8.694  -2.868
   78    HB3  ASP  10           HB1      ASP  10 -13.538  -8.217  -1.306
   79    H    ASN  11           HN       ASN  11 -11.690  -5.772  -1.447
   80    HA   ASN  11           HA       ASN  11 -13.259  -4.045   0.302
   81    HB2  ASN  11           HB2      ASN  11 -11.176  -3.901   1.634
   82    HB3  ASN  11           HB1      ASN  11 -11.695  -5.564   1.395
   83   HD21  ASN  11          HD21      ASN  11  -9.074  -4.537   2.058
   84   HD22  ASN  11          HD22      ASN  11  -8.008  -5.079   0.811
   85    H    ALA  12           HN       ALA  12 -12.560  -3.533  -2.563
   86    HA   ALA  12           HA       ALA  12 -10.631  -1.412  -2.549
   87    HB1  ALA  12           HB1      ALA  12 -11.151  -1.183  -4.902
   88    HB2  ALA  12           HB2      ALA  12 -12.561  -2.222  -4.708
   89    HB3  ALA  12           HB3      ALA  12 -10.943  -2.884  -4.488
   90    H    THR  13           HN       THR  13 -13.256  -1.275  -0.993
   91    HA   THR  13           HA       THR  13 -14.886   0.766  -2.012
   92    HB   THR  13           HB       THR  13 -15.433   1.164   0.444
   93    HG1  THR  13           HG1      THR  13 -14.531  -0.305   1.914
   94   HG21  THR  13          HG21      THR  13 -16.745  -0.354  -0.937
   95   HG22  THR  13          HG22      THR  13 -16.576  -0.991   0.697
   96   HG23  THR  13          HG23      THR  13 -15.603  -1.657  -0.614
   97    HA   PRO  14           HA       PRO  14 -12.520   4.487  -1.790
   98    HB2  PRO  14           HB2      PRO  14 -14.823   5.656  -0.301
   99    HB3  PRO  14           HB1      PRO  14 -14.014   6.237  -1.766
  100    HG2  PRO  14           HG2      PRO  14 -16.394   5.090  -1.899
  101    HG3  PRO  14           HG1      PRO  14 -15.161   4.809  -3.145
  102    HD2  PRO  14           HD2      PRO  14 -16.075   3.009  -0.958
  103    HD3  PRO  14           HD1      PRO  14 -15.525   2.613  -2.598
  104    H    GLU  15           HN       GLU  15 -14.096   3.328   1.144
  105    HA   GLU  15           HA       GLU  15 -12.632   4.872   2.996
  106    HB2  GLU  15           HB2      GLU  15 -13.864   2.141   3.322
  107    HB3  GLU  15           HB1      GLU  15 -13.310   3.162   4.632
  108    HG2  GLU  15           HG2      GLU  15 -14.979   4.845   4.013
  109    HG3  GLU  15           HG1      GLU  15 -15.546   3.786   2.725
  110    H    LYS  16           HN       LYS  16 -12.169   1.553   1.808
  111    HA   LYS  16           HA       LYS  16  -9.729   1.244   3.316
  112    HB2  LYS  16           HB2      LYS  16 -11.442  -0.575   2.845
  113    HB3  LYS  16           HB1      LYS  16 -10.821  -0.608   1.204
  114    HG2  LYS  16           HG2      LYS  16  -9.730  -2.356   2.312
  115    HG3  LYS  16           HG1      LYS  16  -8.542  -1.052   2.235
  116    HD2  LYS  16           HD2      LYS  16  -9.047  -0.426   4.528
  117    HD3  LYS  16           HD1      LYS  16 -10.297  -1.668   4.611
  118    HE2  LYS  16           HE2      LYS  16  -8.482  -3.348   4.102
  119    HE3  LYS  16           HE1      LYS  16  -7.323  -2.046   4.359
  120    HZ1  LYS  16           HZ1      LYS  16  -8.197  -1.776   6.605
  121    HZ2  LYS  16           HZ2      LYS  16  -7.618  -3.342   6.364
  122    HZ3  LYS  16           HZ3      LYS  16  -9.283  -3.047   6.353
  123    H    LEU  17           HN       LEU  17 -10.670   1.899   0.014
  124    HA   LEU  17           HA       LEU  17  -8.243   1.357  -1.262
  125    HB2  LEU  17           HB2      LEU  17 -10.370   1.698  -2.428
  126    HB3  LEU  17           HB1      LEU  17 -10.362   3.385  -1.956
  127    HG   LEU  17           HG       LEU  17  -8.291   3.702  -3.309
  128   HD11  LEU  17          HD11      LEU  17  -8.845   0.840  -4.047
  129   HD12  LEU  17          HD12      LEU  17  -7.351   1.534  -3.414
  130   HD13  LEU  17          HD13      LEU  17  -7.880   1.920  -5.048
  131   HD21  LEU  17          HD21      LEU  17 -10.483   4.279  -4.182
  132   HD22  LEU  17          HD22      LEU  17 -10.700   2.628  -4.761
  133   HD23  LEU  17          HD23      LEU  17  -9.446   3.651  -5.462
  134    H    ALA  18           HN       ALA  18  -9.498   4.414   0.066
  135    HA   ALA  18           HA       ALA  18  -7.201   5.951  -0.541
  136    HB1  ALA  18           HB1      ALA  18  -9.370   6.962   0.003
  137    HB2  ALA  18           HB2      ALA  18  -8.091   7.576   1.049
  138    HB3  ALA  18           HB3      ALA  18  -9.227   6.374   1.658
  139    H    LYS  19           HN       LYS  19  -8.059   3.855   2.112
  140    HA   LYS  19           HA       LYS  19  -5.917   4.552   3.845
  141    HB2  LYS  19           HB2      LYS  19  -8.036   3.302   4.458
  142    HB3  LYS  19           HB1      LYS  19  -7.340   1.891   3.676
  143    HG2  LYS  19           HG2      LYS  19  -5.473   1.946   5.251
  144    HG3  LYS  19           HG1      LYS  19  -6.188   3.351   6.040
  145    HD2  LYS  19           HD2      LYS  19  -8.235   1.940   6.444
  146    HD3  LYS  19           HD1      LYS  19  -7.294   0.555   5.888
  147    HE2  LYS  19           HE2      LYS  19  -6.630   2.341   8.224
  148    HE3  LYS  19           HE1      LYS  19  -7.279   0.707   8.319
  149    HZ1  LYS  19           HZ1      LYS  19  -4.648   1.440   7.152
  150    HZ2  LYS  19           HZ2      LYS  19  -5.266  -0.128   7.305
  151    HZ3  LYS  19           HZ3      LYS  19  -4.887   0.771   8.686
  152    H    0A1  20           HN       0A1  20  -6.392   2.140   1.335
  153    HA   0A1  20           HA       0A1  20  -3.920   0.819   1.517
  154   HBC1  0A1  20           HB1      0A1  20  -5.749   1.257  -0.858
  155   HBC2  0A1  20           HB2      0A1  20  -5.814  -0.091   0.269
  156    HD1  0A1  20           HD1      0A1  20  -4.749   0.860  -2.900
  157    HD2  0A1  20           HD2      0A1  20  -3.493  -1.411   0.462
  158    HE1  0A1  20           HE1      0A1  20  -3.247  -0.423  -4.343
  159    HE2  0A1  20           HE2      0A1  20  -1.978  -2.709  -0.969
  160   HMC1  0A1  20           HM1      0A1  20  -1.711  -1.070  -5.119
  161   HMC2  0A1  20           HM2      0A1  20  -2.846  -2.418  -5.217
  162   HMC3  0A1  20           HM3      0A1  20  -1.134  -2.695  -5.512
  163    H    GLN  21           HN       GLN  21  -4.973   3.602  -0.403
  164    HA   GLN  21           HA       GLN  21  -2.555   4.047  -1.764
  165    HB2  GLN  21           HB2      GLN  21  -4.726   5.983  -0.952
  166    HB3  GLN  21           HB1      GLN  21  -3.426   6.367  -2.068
  167    HG2  GLN  21           HG2      GLN  21  -5.566   4.292  -2.442
  168    HG3  GLN  21           HG1      GLN  21  -5.431   5.835  -3.284
  169   HE21  GLN  21          HE21      GLN  21  -5.504   3.119  -4.350
  170   HE22  GLN  21          HE22      GLN  21  -4.054   2.928  -5.272
  171    H    ALA  22           HN       ALA  22  -3.794   5.343   1.282
  172    HA   ALA  22           HA       ALA  22  -1.592   7.013   1.851
  173    HB1  ALA  22           HB1      ALA  22  -3.751   7.248   2.971
  174    HB2  ALA  22           HB2      ALA  22  -2.446   7.052   4.141
  175    HB3  ALA  22           HB3      ALA  22  -3.510   5.695   3.770
  176    H    ASP  23           HN       ASP  23  -2.104   3.608   2.196
  177    HA   ASP  23           HA       ASP  23   0.123   3.187   3.980
  178    HB2  ASP  23           HB2      ASP  23  -2.028   1.716   3.611
  179    HB3  ASP  23           HB1      ASP  23  -1.080   1.011   2.306
  180    H    LEU  24           HN       LEU  24  -0.563   2.944   0.540
  181    HA   LEU  24           HA       LEU  24   1.872   1.844  -0.307
  182    HB2  LEU  24           HB2      LEU  24  -0.028   3.714  -1.704
  183    HB3  LEU  24           HB1      LEU  24   1.354   2.976  -2.489
  184    HG   LEU  24           HG       LEU  24  -1.026   1.523  -1.336
  185   HD11  LEU  24          HD11      LEU  24  -0.093   1.934  -4.171
  186   HD12  LEU  24          HD12      LEU  24  -1.497   2.689  -3.416
  187   HD13  LEU  24          HD13      LEU  24  -1.463   0.944  -3.670
  188   HD21  LEU  24          HD21      LEU  24   1.440   0.461  -2.716
  189   HD22  LEU  24          HD22      LEU  24   0.001  -0.483  -2.331
  190   HD23  LEU  24          HD23      LEU  24   0.982   0.197  -1.033
  191    H    ALA  25           HN       ALA  25   0.953   5.104   0.539
  192    HA   ALA  25           HA       ALA  25   3.140   6.484  -0.514
  193    HB1  ALA  25           HB1      ALA  25   1.153   7.603   0.362
  194    HB2  ALA  25           HB2      ALA  25   2.618   8.221   1.124
  195    HB3  ALA  25           HB3      ALA  25   1.582   7.091   1.994
  196    H    LYS  26           HN       LYS  26   2.792   4.549   2.329
  197    HA   LYS  26           HA       LYS  26   5.410   5.282   3.356
  198    HB2  LYS  26           HB2      LYS  26   3.473   3.205   4.393
  199    HB3  LYS  26           HB1      LYS  26   4.849   3.885   5.244
  200    HG2  LYS  26           HG2      LYS  26   3.752   6.083   5.238
  201    HG3  LYS  26           HG1      LYS  26   2.356   5.363   4.432
  202    HD2  LYS  26           HD2      LYS  26   2.111   3.818   6.359
  203    HD3  LYS  26           HD1      LYS  26   3.424   4.674   7.168
  204    HE2  LYS  26           HE2      LYS  26   1.354   5.522   8.011
  205    HE3  LYS  26           HE1      LYS  26   2.078   6.763   6.991
  206    HZ1  LYS  26           HZ1      LYS  26  -0.295   6.528   6.588
  207    HZ2  LYS  26           HZ2      LYS  26  -0.087   4.905   6.168
  208    HZ3  LYS  26           HZ3      LYS  26   0.590   6.121   5.203
  209    H    0A1  27           HN       0A1  27   3.700   2.463   2.072
  210    HA   0A1  27           HA       0A1  27   5.831   0.640   2.267
  211   HBC1  0A1  27           HB1      0A1  27   3.404   0.649   0.471
  212   HBC2  0A1  27           HB2      0A1  27   3.582  -0.176   2.016
  213    HD1  0A1  27           HD1      0A1  27   3.580  -0.655  -1.419
  214    HD2  0A1  27           HD2      0A1  27   5.711  -1.828   2.067
  215    HE1  0A1  27           HE1      0A1  27   4.381  -2.650  -2.591
  216    HE2  0A1  27           HE2      0A1  27   6.521  -3.843   0.905
  217   HMC1  0A1  27           HM1      0A1  27   4.904  -6.029  -2.493
  218   HMC2  0A1  27           HM2      0A1  27   5.240  -4.614  -3.493
  219   HMC3  0A1  27           HM3      0A1  27   4.005  -4.529  -2.243
  220    H    GLN  28           HN       GLN  28   4.625   2.397  -0.612
  221    HA   GLN  28           HA       GLN  28   6.460   1.216  -2.382
  222    HB2  GLN  28           HB2      GLN  28   4.922   3.801  -2.589
  223    HB3  GLN  28           HB1      GLN  28   5.863   3.117  -3.908
  224    HG2  GLN  28           HG2      GLN  28   4.453   1.172  -3.972
  225    HG3  GLN  28           HG1      GLN  28   3.575   1.718  -2.543
  226   HE21  GLN  28          HE21      GLN  28   2.609   1.116  -5.240
  227   HE22  GLN  28          HE22      GLN  28   1.814   2.550  -5.787
  228    H    LYS  29           HN       LYS  29   6.723   4.029  -0.332
  229    HA   LYS  29           HA       LYS  29   8.965   5.217  -1.498
  230    HB2  LYS  29           HB2      LYS  29   7.451   6.160   0.303
  231    HB3  LYS  29           HB1      LYS  29   8.317   5.146   1.449
  232    HG2  LYS  29           HG2      LYS  29  10.397   6.283   0.870
  233    HG3  LYS  29           HG1      LYS  29   9.510   7.307  -0.258
  234    HD2  LYS  29           HD2      LYS  29   8.123   8.106   1.637
  235    HD3  LYS  29           HD1      LYS  29   9.139   7.167   2.731
  236    HE2  LYS  29           HE2      LYS  29   9.839   9.495   2.703
  237    HE3  LYS  29           HE1      LYS  29  11.092   8.464   2.019
  238    HZ1  LYS  29           HZ1      LYS  29  10.403   9.105  -0.184
  239    HZ2  LYS  29           HZ2      LYS  29  10.735  10.490   0.723
  240    HZ3  LYS  29           HZ3      LYS  29   9.134  10.037   0.437
  241    H    ASP  30           HN       ASP  30   8.737   2.945   1.229
  242    HA   ASP  30           HA       ASP  30  11.543   2.497   1.405
  243    HB2  ASP  30           HB2      ASP  30   9.757   2.110   3.214
  244    HB3  ASP  30           HB1      ASP  30   9.425   0.592   2.389
  245    H    LEU  31           HN       LEU  31   8.905   0.986  -0.302
  246    HA   LEU  31           HA       LEU  31  10.173  -1.400  -1.044
  247    HB2  LEU  31           HB2      LEU  31   7.716  -0.878  -1.111
  248    HB3  LEU  31           HB1      LEU  31   8.010   0.107  -2.517
  249    HG   LEU  31           HG       LEU  31   7.027  -2.244  -2.821
  250   HD11  LEU  31          HD11      LEU  31   9.398  -1.341  -4.424
  251   HD12  LEU  31          HD12      LEU  31   7.716  -0.864  -4.654
  252   HD13  LEU  31          HD13      LEU  31   8.204  -2.533  -4.942
  253   HD21  LEU  31          HD21      LEU  31   9.923  -3.039  -2.617
  254   HD22  LEU  31          HD22      LEU  31   8.547  -4.070  -3.000
  255   HD23  LEU  31          HD23      LEU  31   8.703  -3.380  -1.386
  256    H    ALA  32           HN       ALA  32  10.041   1.783  -2.567
  257    HA   ALA  32           HA       ALA  32  11.453   1.107  -4.919
  258    HB1  ALA  32           HB1      ALA  32  11.338   3.766  -3.499
  259    HB2  ALA  32           HB2      ALA  32  10.156   3.179  -4.669
  260    HB3  ALA  32           HB3      ALA  32  11.816   3.496  -5.175
  261    H    ASP  33           HN       ASP  33  12.451   1.858  -1.671
  262    HA   ASP  33           HA       ASP  33  15.245   2.127  -2.245
  263    HB2  ASP  33           HB2      ASP  33  14.309   3.118  -0.223
  264    HB3  ASP  33           HB1      ASP  33  13.776   1.539   0.338
  265    H    0A1  34           HN       0A1  34  13.069  -0.436  -1.306
  266    HA   0A1  34           HA       0A1  34  15.062  -2.466  -1.044
  267   HBC1  0A1  34           HB1      0A1  34  12.073  -2.638  -1.414
  268   HBC2  0A1  34           HB2      0A1  34  12.923  -2.627   0.121
  269    HD1  0A1  34           HD1      0A1  34  14.777  -4.564   0.314
  270    HD2  0A1  34           HD2      0A1  34  11.363  -4.660  -2.218
  271    HE1  0A1  34           HE1      0A1  34  14.904  -7.008   0.250
  272    HE2  0A1  34           HE2      0A1  34  11.477  -7.109  -2.298
  273   HMC1  0A1  34           HM1      0A1  34  14.735 -10.032  -1.233
  274   HMC2  0A1  34           HM2      0A1  34  14.554  -9.282   0.356
  275   HMC3  0A1  34           HM3      0A1  34  15.286  -8.378  -0.964
  276    HN1  NH2  35           HN1      NH2  35  15.792  -2.221  -2.677
  277    HN2  NH2  35           HN2      NH2  35  16.151  -2.687  -4.302
  Start of MODEL   10
    1    H1   ACE   0           HA1      ACE   0  14.534  -7.344   2.886
    2    H2   ACE   0           HA2      ACE   0  13.142  -8.143   3.611
    3    H3   ACE   0           HA3      ACE   0  13.937  -6.845   4.497
    4    HA   PRO   1           HA       PRO   1  11.197  -5.025   0.861
    5    HB2  PRO   1           HB2      PRO   1   9.019  -6.998   1.083
    6    HB3  PRO   1           HB1      PRO   1   9.741  -6.288  -0.369
    7    HG2  PRO   1           HG2      PRO   1  10.155  -8.839   0.310
    8    HG3  PRO   1           HG1      PRO   1  11.391  -7.854  -0.496
    9    HD2  PRO   1           HD2      PRO   1  11.196  -8.663   2.364
   10    HD3  PRO   1           HD1      PRO   1  12.629  -8.479   1.333
   11    HA   PRO   2           HA       PRO   2   8.886  -3.281   4.212
   12    HB2  PRO   2           HB2      PRO   2   7.214  -1.801   2.353
   13    HB3  PRO   2           HB1      PRO   2   8.522  -1.200   3.384
   14    HG2  PRO   2           HG2      PRO   2   8.673  -1.300   0.679
   15    HG3  PRO   2           HG1      PRO   2  10.080  -1.376   1.756
   16    HD2  PRO   2           HD2      PRO   2   8.688  -3.582   0.310
   17    HD3  PRO   2           HD1      PRO   2  10.419  -3.348   0.627
   18    H    THR   3           HN       THR   3   6.562  -2.883   4.887
   19    HA   THR   3           HA       THR   3   5.097  -5.285   4.551
   20    HB   THR   3           HB       THR   3   3.321  -3.952   5.859
   21    HG1  THR   3           HG1      THR   3   4.174  -1.866   5.345
   22   HG21  THR   3          HG21      THR   3   4.585  -4.193   7.953
   23   HG22  THR   3          HG22      THR   3   6.072  -4.382   7.024
   24   HG23  THR   3          HG23      THR   3   4.794  -5.592   6.900
   25    H    LYS   4           HN       LYS   4   4.615  -5.436   2.340
   26    HA   LYS   4           HA       LYS   4   3.185  -3.599   0.847
   27    HB2  LYS   4           HB2      LYS   4   2.463  -5.486  -0.548
   28    HB3  LYS   4           HB1      LYS   4   4.177  -5.539  -0.202
   29    HG2  LYS   4           HG2      LYS   4   2.250  -7.138   1.437
   30    HG3  LYS   4           HG1      LYS   4   2.785  -7.714  -0.140
   31    HD2  LYS   4           HD2      LYS   4   5.169  -7.321   0.747
   32    HD3  LYS   4           HD1      LYS   4   4.409  -7.237   2.340
   33    HE2  LYS   4           HE2      LYS   4   3.496  -9.451   2.071
   34    HE3  LYS   4           HE1      LYS   4   4.130  -9.546   0.430
   35    HZ1  LYS   4           HZ1      LYS   4   6.365  -9.434   1.311
   36    HZ2  LYS   4           HZ2      LYS   4   5.528 -10.728   2.008
   37    HZ3  LYS   4           HZ3      LYS   4   5.773  -9.307   2.892
   38    HA   PRO   5           HA       PRO   5  -0.650  -3.531   3.089
   39    HB2  PRO   5           HB2      PRO   5  -1.767  -2.117   0.783
   40    HB3  PRO   5           HB1      PRO   5  -1.462  -1.512   2.419
   41    HG2  PRO   5           HG2      PRO   5  -0.051  -0.692   0.280
   42    HG3  PRO   5           HG1      PRO   5   0.627  -0.779   1.917
   43    HD2  PRO   5           HD2      PRO   5   0.983  -2.657  -0.374
   44    HD3  PRO   5           HD1      PRO   5   2.159  -2.108   0.836
   45    H    THR   6           HN       THR   6  -2.769  -4.394   2.916
   46    HA   THR   6           HA       THR   6  -3.053  -6.638   1.235
   47    HB   THR   6           HB       THR   6  -4.228  -6.597   3.342
   48    HG1  THR   6           HG1      THR   6  -6.536  -6.728   2.272
   49   HG21  THR   6          HG21      THR   6  -6.161  -5.103   3.714
   50   HG22  THR   6          HG22      THR   6  -5.761  -4.257   2.220
   51   HG23  THR   6          HG23      THR   6  -4.638  -4.224   3.578
   52    H    LYS   7           HN       LYS   7  -4.169  -6.939  -0.633
   53    HA   LYS   7           HA       LYS   7  -4.380  -4.578  -2.260
   54    HB2  LYS   7           HB2      LYS   7  -4.401  -7.509  -2.777
   55    HB3  LYS   7           HB1      LYS   7  -5.108  -6.446  -3.986
   56    HG2  LYS   7           HG2      LYS   7  -2.770  -6.930  -4.472
   57    HG3  LYS   7           HG1      LYS   7  -3.026  -5.216  -4.160
   58    HD2  LYS   7           HD2      LYS   7  -1.105  -5.657  -2.960
   59    HD3  LYS   7           HD1      LYS   7  -2.355  -5.812  -1.733
   60    HE2  LYS   7           HE2      LYS   7  -0.746  -7.631  -1.566
   61    HE3  LYS   7           HE1      LYS   7  -2.342  -8.235  -2.008
   62    HZ1  LYS   7           HZ1      LYS   7  -1.640  -8.446  -4.274
   63    HZ2  LYS   7           HZ2      LYS   7  -0.518  -9.244  -3.295
   64    HZ3  LYS   7           HZ3      LYS   7  -0.148  -7.728  -3.941
   65    HA   PRO   8           HA       PRO   8  -8.745  -4.088  -1.644
   66    HB2  PRO   8           HB2      PRO   8  -9.153  -2.212  -3.562
   67    HB3  PRO   8           HB1      PRO   8  -8.378  -1.844  -2.007
   68    HG2  PRO   8           HG2      PRO   8  -7.128  -2.330  -4.666
   69    HG3  PRO   8           HG1      PRO   8  -6.727  -1.114  -3.435
   70    HD2  PRO   8           HD2      PRO   8  -5.298  -3.393  -3.744
   71    HD3  PRO   8           HD1      PRO   8  -5.509  -2.593  -2.173
   72    H    GLY   9           HN       GLY   9  -9.265  -6.219  -2.394
   73    HA2  GLY   9           HA2      GLY   9 -10.041  -6.391  -5.218
   74    HA3  GLY   9           HA1      GLY   9  -9.896  -7.747  -4.117
   75    H    ASP  10           HN       ASP  10 -11.429  -7.718  -2.284
   76    HA   ASP  10           HA       ASP  10 -14.112  -7.148  -3.276
   77    HB2  ASP  10           HB2      ASP  10 -13.728  -9.392  -2.437
   78    HB3  ASP  10           HB1      ASP  10 -13.132  -8.756  -0.909
   79    H    ASN  11           HN       ASN  11 -11.846  -6.094  -0.957
   80    HA   ASN  11           HA       ASN  11 -13.814  -4.470   0.475
   81    HB2  ASN  11           HB2      ASN  11 -10.914  -5.102   1.044
   82    HB3  ASN  11           HB1      ASN  11 -11.858  -3.956   1.986
   83   HD21  ASN  11          HD21      ASN  11 -13.494  -4.705   3.329
   84   HD22  ASN  11          HD22      ASN  11 -13.611  -6.372   3.786
   85    H    ALA  12           HN       ALA  12 -12.865  -3.976  -2.298
   86    HA   ALA  12           HA       ALA  12 -10.980  -1.827  -2.273
   87    HB1  ALA  12           HB1      ALA  12 -12.826  -2.730  -4.465
   88    HB2  ALA  12           HB2      ALA  12 -11.215  -3.375  -4.152
   89    HB3  ALA  12           HB3      ALA  12 -11.413  -1.693  -4.647
   90    H    THR  13           HN       THR  13 -13.392  -1.366  -0.681
   91    HA   THR  13           HA       THR  13 -15.043   0.570  -1.919
   92    HB   THR  13           HB       THR  13 -15.601   1.269   0.409
   93    HG1  THR  13           HG1      THR  13 -14.077  -0.855   1.433
   94   HG21  THR  13          HG21      THR  13 -16.616  -0.851   1.095
   95   HG22  THR  13          HG22      THR  13 -15.595  -1.713  -0.055
   96   HG23  THR  13          HG23      THR  13 -16.811  -0.575  -0.636
   97    HA   PRO  14           HA       PRO  14 -12.461   4.154  -2.204
   98    HB2  PRO  14           HB2      PRO  14 -14.711   5.625  -0.914
   99    HB3  PRO  14           HB1      PRO  14 -13.866   5.964  -2.436
  100    HG2  PRO  14           HG2      PRO  14 -16.300   4.929  -2.446
  101    HG3  PRO  14           HG1      PRO  14 -15.076   4.417  -3.624
  102    HD2  PRO  14           HD2      PRO  14 -16.090   2.987  -1.218
  103    HD3  PRO  14           HD1      PRO  14 -15.566   2.341  -2.786
  104    H    GLU  15           HN       GLU  15 -14.137   3.458   0.807
  105    HA   GLU  15           HA       GLU  15 -12.691   5.214   2.471
  106    HB2  GLU  15           HB2      GLU  15 -14.136   2.644   3.072
  107    HB3  GLU  15           HB1      GLU  15 -13.476   3.703   4.303
  108    HG2  GLU  15           HG2      GLU  15 -14.931   5.517   3.454
  109    HG3  GLU  15           HG1      GLU  15 -15.652   4.358   2.335
  110    H    LYS  16           HN       LYS  16 -12.274   1.745   1.791
  111    HA   LYS  16           HA       LYS  16  -9.876   1.607   3.382
  112    HB2  LYS  16           HB2      LYS  16 -11.509  -0.282   3.101
  113    HB3  LYS  16           HB1      LYS  16 -10.951  -0.444   1.444
  114    HG2  LYS  16           HG2      LYS  16  -8.704  -0.948   2.228
  115    HG3  LYS  16           HG1      LYS  16  -9.235  -0.749   3.899
  116    HD2  LYS  16           HD2      LYS  16 -10.859  -2.588   3.550
  117    HD3  LYS  16           HD1      LYS  16 -10.198  -2.821   1.933
  118    HE2  LYS  16           HE2      LYS  16  -9.271  -4.421   3.541
  119    HE3  LYS  16           HE1      LYS  16  -8.029  -3.369   2.868
  120    HZ1  LYS  16           HZ1      LYS  16  -7.854  -3.717   5.295
  121    HZ2  LYS  16           HZ2      LYS  16  -9.331  -2.920   5.495
  122    HZ3  LYS  16           HZ3      LYS  16  -8.001  -2.092   4.861
  123    H    LEU  17           HN       LEU  17 -10.720   1.878   0.004
  124    HA   LEU  17           HA       LEU  17  -8.251   1.273  -1.140
  125    HB2  LEU  17           HB2      LEU  17 -10.343   1.466  -2.391
  126    HB3  LEU  17           HB1      LEU  17 -10.380   3.189  -2.081
  127    HG   LEU  17           HG       LEU  17  -8.291   3.429  -3.412
  128   HD11  LEU  17          HD11      LEU  17  -7.292   1.285  -3.269
  129   HD12  LEU  17          HD12      LEU  17  -7.774   1.498  -4.950
  130   HD13  LEU  17          HD13      LEU  17  -8.746   0.492  -3.874
  131   HD21  LEU  17          HD21      LEU  17 -10.624   2.131  -4.802
  132   HD22  LEU  17          HD22      LEU  17  -9.380   3.113  -5.577
  133   HD23  LEU  17          HD23      LEU  17 -10.470   3.840  -4.396
  134    H    ALA  18           HN       ALA  18  -9.518   4.335   0.107
  135    HA   ALA  18           HA       ALA  18  -7.295   5.917  -0.656
  136    HB1  ALA  18           HB1      ALA  18  -9.456   6.875  -0.008
  137    HB2  ALA  18           HB2      ALA  18  -8.130   7.547   0.941
  138    HB3  ALA  18           HB3      ALA  18  -9.196   6.333   1.650
  139    H    LYS  19           HN       LYS  19  -7.987   3.932   2.164
  140    HA   LYS  19           HA       LYS  19  -5.728   4.714   3.688
  141    HB2  LYS  19           HB2      LYS  19  -7.697   3.543   4.642
  142    HB3  LYS  19           HB1      LYS  19  -7.243   2.095   3.754
  143    HG2  LYS  19           HG2      LYS  19  -5.113   2.042   5.003
  144    HG3  LYS  19           HG1      LYS  19  -5.661   3.430   5.942
  145    HD2  LYS  19           HD2      LYS  19  -7.034   0.747   5.804
  146    HD3  LYS  19           HD1      LYS  19  -6.022   1.314   7.131
  147    HE2  LYS  19           HE2      LYS  19  -7.597   3.181   7.489
  148    HE3  LYS  19           HE1      LYS  19  -8.624   2.533   6.211
  149    HZ1  LYS  19           HZ1      LYS  19  -8.896   0.510   7.517
  150    HZ2  LYS  19           HZ2      LYS  19  -9.416   1.865   8.383
  151    HZ3  LYS  19           HZ3      LYS  19  -7.929   1.150   8.748
  152    H    0A1  20           HN       0A1  20  -6.325   2.190   1.310
  153    HA   0A1  20           HA       0A1  20  -3.834   0.906   1.383
  154   HBC1  0A1  20           HB1      0A1  20  -5.780   1.327  -0.899
  155   HBC2  0A1  20           HB2      0A1  20  -5.698  -0.061   0.176
  156    HD1  0A1  20           HD1      0A1  20  -4.562   1.351  -2.906
  157    HD2  0A1  20           HD2      0A1  20  -3.614  -1.523   0.082
  158    HE1  0A1  20           HE1      0A1  20  -3.056   0.212  -4.486
  159    HE2  0A1  20           HE2      0A1  20  -2.111  -2.670  -1.480
  160   HMC1  0A1  20           HM1      0A1  20   0.348  -2.521  -3.834
  161   HMC2  0A1  20           HM2      0A1  20  -0.829  -3.642  -3.145
  162   HMC3  0A1  20           HM3      0A1  20  -0.451  -2.145  -2.303
  163    H    GLN  21           HN       GLN  21  -4.985   3.603  -0.596
  164    HA   GLN  21           HA       GLN  21  -2.613   4.091  -2.009
  165    HB2  GLN  21           HB2      GLN  21  -4.847   5.956  -1.203
  166    HB3  GLN  21           HB1      GLN  21  -3.593   6.364  -2.364
  167    HG2  GLN  21           HG2      GLN  21  -4.324   4.625  -3.844
  168    HG3  GLN  21           HG1      GLN  21  -5.473   4.044  -2.641
  169   HE21  GLN  21          HE21      GLN  21  -7.368   5.113  -2.325
  170   HE22  GLN  21          HE22      GLN  21  -7.952   6.352  -3.384
  171    H    ALA  22           HN       ALA  22  -3.784   5.286   1.078
  172    HA   ALA  22           HA       ALA  22  -1.637   7.107   1.503
  173    HB1  ALA  22           HB1      ALA  22  -2.477   7.266   3.790
  174    HB2  ALA  22           HB2      ALA  22  -3.527   5.878   3.507
  175    HB3  ALA  22           HB3      ALA  22  -3.790   7.378   2.619
  176    H    ASP  23           HN       ASP  23  -2.128   3.708   2.199
  177    HA   ASP  23           HA       ASP  23   0.114   3.533   3.993
  178    HB2  ASP  23           HB2      ASP  23  -1.954   1.994   3.964
  179    HB3  ASP  23           HB1      ASP  23  -1.166   1.180   2.615
  180    H    LEU  24           HN       LEU  24  -0.437   3.269   0.593
  181    HA   LEU  24           HA       LEU  24   1.944   2.005  -0.177
  182    HB2  LEU  24           HB2      LEU  24   0.291   4.112  -1.558
  183    HB3  LEU  24           HB1      LEU  24   1.667   3.324  -2.307
  184    HG   LEU  24           HG       LEU  24  -0.857   1.949  -1.380
  185   HD11  LEU  24          HD11      LEU  24  -1.175   3.335  -3.362
  186   HD12  LEU  24          HD12      LEU  24  -1.273   1.619  -3.755
  187   HD13  LEU  24          HD13      LEU  24   0.185   2.532  -4.145
  188   HD21  LEU  24          HD21      LEU  24   0.075  -0.017  -2.514
  189   HD22  LEU  24          HD22      LEU  24   1.078   0.494  -1.157
  190   HD23  LEU  24          HD23      LEU  24   1.571   0.870  -2.808
  191    H    ALA  25           HN       ALA  25   1.288   5.197   1.013
  192    HA   ALA  25           HA       ALA  25   3.684   6.452   0.232
  193    HB1  ALA  25           HB1      ALA  25   3.207   8.073   1.994
  194    HB2  ALA  25           HB2      ALA  25   1.970   7.000   2.649
  195    HB3  ALA  25           HB3      ALA  25   1.763   7.713   1.050
  196    H    LYS  26           HN       LYS  26   2.993   4.079   2.605
  197    HA   LYS  26           HA       LYS  26   5.552   4.425   3.948
  198    HB2  LYS  26           HB2      LYS  26   3.566   2.169   4.244
  199    HB3  LYS  26           HB1      LYS  26   4.889   2.557   5.323
  200    HG2  LYS  26           HG2      LYS  26   3.744   4.683   5.884
  201    HG3  LYS  26           HG1      LYS  26   2.381   4.156   4.889
  202    HD2  LYS  26           HD2      LYS  26   2.252   2.097   6.308
  203    HD3  LYS  26           HD1      LYS  26   3.466   2.817   7.365
  204    HE2  LYS  26           HE2      LYS  26   1.337   3.241   8.337
  205    HE3  LYS  26           HE1      LYS  26   1.917   4.762   7.662
  206    HZ1  LYS  26           HZ1      LYS  26  -0.447   4.302   7.192
  207    HZ2  LYS  26           HZ2      LYS  26   0.015   2.945   6.281
  208    HZ3  LYS  26           HZ3      LYS  26   0.481   4.499   5.793
  209    H    0A1  27           HN       0A1  27   3.847   1.963   2.066
  210    HA   0A1  27           HA       0A1  27   5.959   0.139   1.902
  211   HBC1  0A1  27           HB1      0A1  27   3.550   0.508   0.120
  212   HBC2  0A1  27           HB2      0A1  27   3.689  -0.569   1.504
  213    HD1  0A1  27           HD1      0A1  27   3.901  -0.354  -2.003
  214    HD2  0A1  27           HD2      0A1  27   5.616  -2.363   1.328
  215    HE1  0A1  27           HE1      0A1  27   4.694  -2.123  -3.493
  216    HE2  0A1  27           HE2      0A1  27   6.411  -4.156  -0.152
  217   HMC1  0A1  27           HM1      0A1  27   5.257  -5.303  -4.348
  218   HMC2  0A1  27           HM2      0A1  27   5.832  -3.673  -4.707
  219   HMC3  0A1  27           HM3      0A1  27   4.335  -3.896  -3.808
  220    H    GLN  28           HN       GLN  28   4.786   2.371  -0.643
  221    HA   GLN  28           HA       GLN  28   6.721   1.551  -2.528
  222    HB2  GLN  28           HB2      GLN  28   5.168   4.142  -2.398
  223    HB3  GLN  28           HB1      GLN  28   6.044   3.549  -3.802
  224    HG2  GLN  28           HG2      GLN  28   4.559   1.632  -3.943
  225    HG3  GLN  28           HG1      GLN  28   3.700   2.178  -2.503
  226   HE21  GLN  28          HE21      GLN  28   2.690   1.715  -5.181
  227   HE22  GLN  28          HE22      GLN  28   1.999   3.212  -5.704
  228    H    LYS  29           HN       LYS  29   6.685   4.125  -0.135
  229    HA   LYS  29           HA       LYS  29   8.959   5.507  -1.006
  230    HB2  LYS  29           HB2      LYS  29   7.230   6.256   0.689
  231    HB3  LYS  29           HB1      LYS  29   8.038   5.214   1.854
  232    HG2  LYS  29           HG2      LYS  29  10.106   6.476   1.519
  233    HG3  LYS  29           HG1      LYS  29   9.257   7.540   0.400
  234    HD2  LYS  29           HD2      LYS  29   8.558   7.143   3.309
  235    HD3  LYS  29           HD1      LYS  29   9.446   8.517   2.652
  236    HE2  LYS  29           HE2      LYS  29   6.609   7.738   1.982
  237    HE3  LYS  29           HE1      LYS  29   7.105   9.086   3.001
  238    HZ1  LYS  29           HZ1      LYS  29   7.666   8.786   0.100
  239    HZ2  LYS  29           HZ2      LYS  29   8.218  10.057   1.067
  240    HZ3  LYS  29           HZ3      LYS  29   6.562   9.856   0.801
  241    H    ASP  30           HN       ASP  30   8.581   3.033   1.529
  242    HA   ASP  30           HA       ASP  30  11.367   2.799   2.031
  243    HB2  ASP  30           HB2      ASP  30   9.491   2.140   3.604
  244    HB3  ASP  30           HB1      ASP  30   9.270   0.704   2.611
  245    H    LEU  31           HN       LEU  31   9.186   1.318  -0.240
  246    HA   LEU  31           HA       LEU  31  10.676  -0.935  -0.958
  247    HB2  LEU  31           HB2      LEU  31   8.325  -0.480  -1.627
  248    HB3  LEU  31           HB1      LEU  31   8.902   0.754  -2.727
  249    HG   LEU  31           HG       LEU  31  10.191  -1.067  -3.922
  250   HD11  LEU  31          HD11      LEU  31   8.513  -2.786  -2.107
  251   HD12  LEU  31          HD12      LEU  31  10.270  -2.776  -2.261
  252   HD13  LEU  31          HD13      LEU  31   9.273  -3.369  -3.587
  253   HD21  LEU  31          HD21      LEU  31   8.119  -0.140  -4.798
  254   HD22  LEU  31          HD22      LEU  31   7.184  -1.275  -3.824
  255   HD23  LEU  31          HD23      LEU  31   8.217  -1.870  -5.124
  256    H    ALA  32           HN       ALA  32  10.797   2.393  -2.128
  257    HA   ALA  32           HA       ALA  32  12.742   1.983  -4.136
  258    HB1  ALA  32           HB1      ALA  32  13.086   4.407  -4.025
  259    HB2  ALA  32           HB2      ALA  32  12.143   4.469  -2.536
  260    HB3  ALA  32           HB3      ALA  32  11.372   3.995  -4.049
  261    H    ASP  33           HN       ASP  33  12.924   2.545  -0.694
  262    HA   ASP  33           HA       ASP  33  15.759   2.913  -0.580
  263    HB2  ASP  33           HB2      ASP  33  14.365   3.826   1.175
  264    HB3  ASP  33           HB1      ASP  33  13.705   2.236   1.535
  265    H    0A1  34           HN       0A1  34  13.546   0.222  -0.231
  266    HA   0A1  34           HA       0A1  34  15.323  -1.791   0.552
  267   HBC1  0A1  34           HB1      0A1  34  12.796  -1.843  -1.081
  268   HBC2  0A1  34           HB2      0A1  34  12.984  -2.217   0.625
  269    HD1  0A1  34           HD1      0A1  34  12.404  -3.647  -2.438
  270    HD2  0A1  34           HD2      0A1  34  14.842  -4.183   1.000
  271    HE1  0A1  34           HE1      0A1  34  12.656  -6.018  -3.004
  272    HE2  0A1  34           HE2      0A1  34  15.106  -6.554   0.455
  273   HMC1  0A1  34           HM1      0A1  34  15.577  -9.157  -1.652
  274   HMC2  0A1  34           HM2      0A1  34  14.877  -8.805  -0.070
  275   HMC3  0A1  34           HM3      0A1  34  15.917  -7.621  -0.852
  276    HN1  NH2  35           HN1      NH2  35  14.610  -0.879  -2.009
  277    HN2  NH2  35           HN2      NH2  35  15.235  -0.919  -3.620
  Start of MODEL   11
    1    H1   ACE   0           HA1      ACE   0  13.709  -8.426   2.840
    2    H2   ACE   0           HA2      ACE   0  12.939  -8.183   4.405
    3    H3   ACE   0           HA3      ACE   0  14.367  -7.233   4.001
    4    HA   PRO   1           HA       PRO   1  10.971  -5.359   1.108
    5    HB2  PRO   1           HB2      PRO   1   8.706  -7.209   1.533
    6    HB3  PRO   1           HB1      PRO   1   9.324  -6.525   0.022
    7    HG2  PRO   1           HG2      PRO   1   9.666  -9.091   0.629
    8    HG3  PRO   1           HG1      PRO   1  10.900  -8.159  -0.245
    9    HD2  PRO   1           HD2      PRO   1  10.843  -8.989   2.621
   10    HD3  PRO   1           HD1      PRO   1  12.213  -8.897   1.495
   11    HA   PRO   2           HA       PRO   2   8.893  -3.467   4.568
   12    HB2  PRO   2           HB2      PRO   2   7.190  -1.943   2.792
   13    HB3  PRO   2           HB1      PRO   2   8.596  -1.388   3.713
   14    HG2  PRO   2           HG2      PRO   2   8.526  -1.560   0.997
   15    HG3  PRO   2           HG1      PRO   2  10.005  -1.633   1.971
   16    HD2  PRO   2           HD2      PRO   2   8.484  -3.846   0.686
   17    HD3  PRO   2           HD1      PRO   2  10.234  -3.647   0.899
   18    H    THR   3           HN       THR   3   6.516  -2.742   5.083
   19    HA   THR   3           HA       THR   3   4.955  -5.117   5.115
   20    HB   THR   3           HB       THR   3   3.238  -3.557   6.202
   21    HG1  THR   3           HG1      THR   3   3.710  -1.510   5.939
   22   HG21  THR   3          HG21      THR   3   4.712  -5.014   7.491
   23   HG22  THR   3          HG22      THR   3   4.502  -3.464   8.303
   24   HG23  THR   3          HG23      THR   3   5.990  -3.801   7.417
   25    H    LYS   4           HN       LYS   4   4.557  -5.552   2.911
   26    HA   LYS   4           HA       LYS   4   3.255  -3.842   1.145
   27    HB2  LYS   4           HB2      LYS   4   2.784  -5.750  -0.210
   28    HB3  LYS   4           HB1      LYS   4   4.365  -5.977   0.504
   29    HG2  LYS   4           HG2      LYS   4   1.919  -7.223   1.704
   30    HG3  LYS   4           HG1      LYS   4   2.791  -7.983   0.375
   31    HD2  LYS   4           HD2      LYS   4   4.840  -7.991   1.740
   32    HD3  LYS   4           HD1      LYS   4   3.937  -7.254   3.071
   33    HE2  LYS   4           HE2      LYS   4   3.254  -9.903   1.818
   34    HE3  LYS   4           HE1      LYS   4   4.202  -9.711   3.290
   35    HZ1  LYS   4           HZ1      LYS   4   1.879 -10.166   3.773
   36    HZ2  LYS   4           HZ2      LYS   4   1.407  -8.791   2.913
   37    HZ3  LYS   4           HZ3      LYS   4   2.315  -8.630   4.329
   38    HA   PRO   5           HA       PRO   5  -0.796  -3.812   3.034
   39    HB2  PRO   5           HB2      PRO   5  -1.703  -2.150   0.870
   40    HB3  PRO   5           HB1      PRO   5  -1.336  -1.671   2.531
   41    HG2  PRO   5           HG2      PRO   5   0.100  -0.906   0.320
   42    HG3  PRO   5           HG1      PRO   5   0.693  -0.885   1.989
   43    HD2  PRO   5           HD2      PRO   5   1.250  -2.833  -0.183
   44    HD3  PRO   5           HD1      PRO   5   2.278  -2.292   1.158
   45    H    THR   6           HN       THR   6  -2.892  -4.583   2.505
   46    HA   THR   6           HA       THR   6  -2.884  -6.637   0.518
   47    HB   THR   6           HB       THR   6  -4.058  -7.041   2.592
   48    HG1  THR   6           HG1      THR   6  -5.653  -8.094   1.639
   49   HG21  THR   6          HG21      THR   6  -5.913  -4.799   1.791
   50   HG22  THR   6          HG22      THR   6  -4.754  -4.755   3.120
   51   HG23  THR   6          HG23      THR   6  -6.123  -5.867   3.180
   52    H    LYS   7           HN       LYS   7  -3.848  -6.705  -1.408
   53    HA   LYS   7           HA       LYS   7  -4.256  -4.255  -2.772
   54    HB2  LYS   7           HB2      LYS   7  -4.870  -7.078  -3.663
   55    HB3  LYS   7           HB1      LYS   7  -4.723  -5.674  -4.711
   56    HG2  LYS   7           HG2      LYS   7  -2.509  -6.818  -3.016
   57    HG3  LYS   7           HG1      LYS   7  -2.712  -7.071  -4.751
   58    HD2  LYS   7           HD2      LYS   7  -2.451  -4.702  -5.153
   59    HD3  LYS   7           HD1      LYS   7  -2.343  -4.393  -3.423
   60    HE2  LYS   7           HE2      LYS   7  -0.422  -6.191  -4.872
   61    HE3  LYS   7           HE1      LYS   7  -0.158  -4.457  -4.703
   62    HZ1  LYS   7           HZ1      LYS   7  -0.449  -6.398  -2.475
   63    HZ2  LYS   7           HZ2      LYS   7  -0.244  -4.729  -2.294
   64    HZ3  LYS   7           HZ3      LYS   7   0.989  -5.660  -2.979
   65    HA   PRO   8           HA       PRO   8  -8.557  -3.721  -1.942
   66    HB2  PRO   8           HB2      PRO   8  -9.126  -1.933  -3.906
   67    HB3  PRO   8           HB1      PRO   8  -8.285  -1.499  -2.408
   68    HG2  PRO   8           HG2      PRO   8  -7.187  -1.971  -5.118
   69    HG3  PRO   8           HG1      PRO   8  -6.693  -0.795  -3.885
   70    HD2  PRO   8           HD2      PRO   8  -5.344  -3.115  -4.383
   71    HD3  PRO   8           HD1      PRO   8  -5.347  -2.294  -2.812
   72    H    GLY   9           HN       GLY   9  -8.853  -5.974  -2.706
   73    HA2  GLY   9           HA2      GLY   9 -10.322  -6.074  -5.245
   74    HA3  GLY   9           HA1      GLY   9  -9.858  -7.466  -4.274
   75    H    ASP  10           HN       ASP  10 -10.826  -7.547  -2.103
   76    HA   ASP  10           HA       ASP  10 -13.649  -6.877  -2.142
   77    HB2  ASP  10           HB2      ASP  10 -11.967  -8.367  -0.109
   78    HB3  ASP  10           HB1      ASP  10 -13.713  -8.189  -0.041
   79    H    ASN  11           HN       ASN  11 -10.713  -5.668  -1.065
   80    HA   ASN  11           HA       ASN  11 -11.861  -4.000   1.045
   81    HB2  ASN  11           HB2      ASN  11  -9.039  -4.584   0.164
   82    HB3  ASN  11           HB1      ASN  11  -9.402  -3.250   1.244
   83   HD21  ASN  11          HD21      ASN  11 -11.119  -6.299   1.285
   84   HD22  ASN  11          HD22      ASN  11 -10.514  -6.831   2.813
   85    H    ALA  12           HN       ALA  12 -12.372  -3.720  -1.894
   86    HA   ALA  12           HA       ALA  12 -10.893  -1.363  -2.673
   87    HB1  ALA  12           HB1      ALA  12 -13.091  -2.821  -4.117
   88    HB2  ALA  12           HB2      ALA  12 -11.360  -3.101  -4.310
   89    HB3  ALA  12           HB3      ALA  12 -12.063  -1.555  -4.789
   90    H    THR  13           HN       THR  13 -13.160  -1.530  -0.514
   91    HA   THR  13           HA       THR  13 -15.166   0.277  -1.319
   92    HB   THR  13           HB       THR  13 -15.290   0.798   1.186
   93    HG1  THR  13           HG1      THR  13 -13.949  -1.406   1.945
   94   HG21  THR  13          HG21      THR  13 -16.270  -1.382   1.714
   95   HG22  THR  13          HG22      THR  13 -15.500  -2.075   0.286
   96   HG23  THR  13          HG23      THR  13 -16.740  -0.834   0.107
   97    HA   PRO  14           HA       PRO  14 -13.095   4.134  -1.773
   98    HB2  PRO  14           HB2      PRO  14 -15.199   5.285   0.002
   99    HB3  PRO  14           HB1      PRO  14 -14.694   5.791  -1.620
  100    HG2  PRO  14           HG2      PRO  14 -16.972   4.488  -1.250
  101    HG3  PRO  14           HG1      PRO  14 -15.954   4.188  -2.673
  102    HD2  PRO  14           HD2      PRO  14 -16.347   2.512  -0.250
  103    HD3  PRO  14           HD1      PRO  14 -16.039   2.025  -1.928
  104    H    GLU  15           HN       GLU  15 -14.137   3.179   1.451
  105    HA   GLU  15           HA       GLU  15 -12.485   4.939   2.918
  106    HB2  GLU  15           HB2      GLU  15 -13.670   2.273   3.648
  107    HB3  GLU  15           HB1      GLU  15 -12.876   3.348   4.783
  108    HG2  GLU  15           HG2      GLU  15 -15.376   3.935   3.221
  109    HG3  GLU  15           HG1      GLU  15 -15.268   3.567   4.937
  110    H    LYS  16           HN       LYS  16 -12.119   1.461   2.233
  111    HA   LYS  16           HA       LYS  16  -9.522   1.359   3.417
  112    HB2  LYS  16           HB2      LYS  16 -11.243  -0.515   3.275
  113    HB3  LYS  16           HB1      LYS  16 -10.753  -0.708   1.601
  114    HG2  LYS  16           HG2      LYS  16  -9.625  -2.328   2.984
  115    HG3  LYS  16           HG1      LYS  16  -8.456  -1.175   2.340
  116    HD2  LYS  16           HD2      LYS  16  -8.387  -0.003   4.445
  117    HD3  LYS  16           HD1      LYS  16  -9.681  -1.014   5.092
  118    HE2  LYS  16           HE2      LYS  16  -7.000  -2.058   4.193
  119    HE3  LYS  16           HE1      LYS  16  -7.389  -1.638   5.860
  120    HZ1  LYS  16           HZ1      LYS  16  -8.755  -3.721   4.233
  121    HZ2  LYS  16           HZ2      LYS  16  -9.136  -3.313   5.831
  122    HZ3  LYS  16           HZ3      LYS  16  -7.637  -4.003   5.472
  123    H    LEU  17           HN       LEU  17 -10.780   1.720   0.196
  124    HA   LEU  17           HA       LEU  17  -8.475   1.226  -1.303
  125    HB2  LEU  17           HB2      LEU  17 -10.715   1.467  -2.254
  126    HB3  LEU  17           HB1      LEU  17 -10.744   3.153  -1.785
  127    HG   LEU  17           HG       LEU  17  -8.870   3.582  -3.355
  128   HD11  LEU  17          HD11      LEU  17  -7.816   1.461  -3.531
  129   HD12  LEU  17          HD12      LEU  17  -8.495   1.830  -5.115
  130   HD13  LEU  17          HD13      LEU  17  -9.315   0.689  -4.047
  131   HD21  LEU  17          HD21      LEU  17 -10.232   3.461  -5.363
  132   HD22  LEU  17          HD22      LEU  17 -11.194   3.977  -3.979
  133   HD23  LEU  17          HD23      LEU  17 -11.317   2.319  -4.569
  134    H    ALA  18           HN       ALA  18  -9.697   4.252   0.116
  135    HA   ALA  18           HA       ALA  18  -7.543   5.874  -0.761
  136    HB1  ALA  18           HB1      ALA  18  -9.679   6.818  -0.040
  137    HB2  ALA  18           HB2      ALA  18  -8.341   7.495   0.885
  138    HB3  ALA  18           HB3      ALA  18  -9.377   6.263   1.605
  139    H    LYS  19           HN       LYS  19  -8.132   3.996   2.168
  140    HA   LYS  19           HA       LYS  19  -5.856   4.791   3.606
  141    HB2  LYS  19           HB2      LYS  19  -7.792   3.471   4.513
  142    HB3  LYS  19           HB1      LYS  19  -7.180   2.066   3.656
  143    HG2  LYS  19           HG2      LYS  19  -5.497   3.533   5.661
  144    HG3  LYS  19           HG1      LYS  19  -6.648   2.290   6.146
  145    HD2  LYS  19           HD2      LYS  19  -5.511   0.642   4.819
  146    HD3  LYS  19           HD1      LYS  19  -4.448   1.867   4.128
  147    HE2  LYS  19           HE2      LYS  19  -3.271   0.630   5.835
  148    HE3  LYS  19           HE1      LYS  19  -3.523   2.290   6.371
  149    HZ1  LYS  19           HZ1      LYS  19  -3.968   0.620   8.102
  150    HZ2  LYS  19           HZ2      LYS  19  -5.226  -0.006   7.166
  151    HZ3  LYS  19           HZ3      LYS  19  -5.320   1.575   7.757
  152    H    0A1  20           HN       0A1  20  -6.378   2.216   1.246
  153    HA   0A1  20           HA       0A1  20  -3.823   1.064   1.319
  154   HBC1  0A1  20           HB1      0A1  20  -5.795   1.264  -0.971
  155   HBC2  0A1  20           HB2      0A1  20  -5.714  -0.025   0.224
  156    HD1  0A1  20           HD1      0A1  20  -4.701   0.986  -3.003
  157    HD2  0A1  20           HD2      0A1  20  -3.451  -1.314   0.344
  158    HE1  0A1  20           HE1      0A1  20  -3.147  -0.246  -4.443
  159    HE2  0A1  20           HE2      0A1  20  -1.888  -2.561  -1.084
  160   HMC1  0A1  20           HM1      0A1  20  -1.398  -0.681  -5.036
  161   HMC2  0A1  20           HM2      0A1  20  -2.497  -2.001  -5.446
  162   HMC3  0A1  20           HM3      0A1  20  -0.758  -2.247  -5.555
  163    H    GLN  21           HN       GLN  21  -5.140   3.671  -0.684
  164    HA   GLN  21           HA       GLN  21  -2.898   4.129  -2.296
  165    HB2  GLN  21           HB2      GLN  21  -5.022   6.036  -1.304
  166    HB3  GLN  21           HB1      GLN  21  -3.853   6.438  -2.551
  167    HG2  GLN  21           HG2      GLN  21  -4.732   4.709  -3.984
  168    HG3  GLN  21           HG1      GLN  21  -5.828   4.180  -2.709
  169   HE21  GLN  21          HE21      GLN  21  -7.614   4.509  -4.019
  170   HE22  GLN  21          HE22      GLN  21  -8.219   6.088  -4.378
  171    H    ALA  22           HN       ALA  22  -3.814   5.472   0.823
  172    HA   ALA  22           HA       ALA  22  -1.567   7.222   1.003
  173    HB1  ALA  22           HB1      ALA  22  -3.439   6.260   3.158
  174    HB2  ALA  22           HB2      ALA  22  -3.661   7.696   2.158
  175    HB3  ALA  22           HB3      ALA  22  -2.314   7.610   3.294
  176    H    ASP  23           HN       ASP  23  -2.189   3.915   1.955
  177    HA   ASP  23           HA       ASP  23   0.068   3.764   3.731
  178    HB2  ASP  23           HB2      ASP  23  -2.034   2.315   3.848
  179    HB3  ASP  23           HB1      ASP  23  -1.354   1.409   2.498
  180    H    LEU  24           HN       LEU  24  -0.520   3.289   0.356
  181    HA   LEU  24           HA       LEU  24   1.811   1.893  -0.337
  182    HB2  LEU  24           HB2      LEU  24   0.196   3.938  -1.842
  183    HB3  LEU  24           HB1      LEU  24   1.573   3.113  -2.547
  184    HG   LEU  24           HG       LEU  24  -0.954   1.792  -1.557
  185   HD11  LEU  24          HD11      LEU  24   0.109   2.257  -4.335
  186   HD12  LEU  24          HD12      LEU  24  -1.292   3.042  -3.607
  187   HD13  LEU  24          HD13      LEU  24  -1.319   1.308  -3.929
  188   HD21  LEU  24          HD21      LEU  24   1.491   0.639  -2.892
  189   HD22  LEU  24          HD22      LEU  24  -0.010  -0.232  -2.579
  190   HD23  LEU  24          HD23      LEU  24   0.969   0.350  -1.233
  191    H    ALA  25           HN       ALA  25   1.238   5.239   0.472
  192    HA   ALA  25           HA       ALA  25   3.669   6.311  -0.447
  193    HB1  ALA  25           HB1      ALA  25   3.222   8.180   1.049
  194    HB2  ALA  25           HB2      ALA  25   1.982   7.235   1.874
  195    HB3  ALA  25           HB3      ALA  25   1.759   7.704   0.188
  196    H    LYS  26           HN       LYS  26   2.892   4.349   2.248
  197    HA   LYS  26           HA       LYS  26   5.396   4.881   3.630
  198    HB2  LYS  26           HB2      LYS  26   3.303   2.783   4.232
  199    HB3  LYS  26           HB1      LYS  26   4.586   3.330   5.294
  200    HG2  LYS  26           HG2      LYS  26   3.536   5.526   5.448
  201    HG3  LYS  26           HG1      LYS  26   2.251   4.985   4.366
  202    HD2  LYS  26           HD2      LYS  26   1.677   3.216   5.993
  203    HD3  LYS  26           HD1      LYS  26   2.904   3.856   7.086
  204    HE2  LYS  26           HE2      LYS  26   0.742   4.671   7.752
  205    HE3  LYS  26           HE1      LYS  26   1.695   6.008   7.117
  206    HZ1  LYS  26           HZ1      LYS  26   0.502   5.857   5.044
  207    HZ2  LYS  26           HZ2      LYS  26  -0.595   6.030   6.317
  208    HZ3  LYS  26           HZ3      LYS  26  -0.374   4.518   5.597
  209    H    0A1  27           HN       0A1  27   3.734   2.204   2.012
  210    HA   0A1  27           HA       0A1  27   5.785   0.305   2.239
  211   HBC1  0A1  27           HB1      0A1  27   3.520   0.571   0.258
  212   HBC2  0A1  27           HB2      0A1  27   3.551  -0.410   1.718
  213    HD1  0A1  27           HD1      0A1  27   3.869  -0.492  -1.758
  214    HD2  0A1  27           HD2      0A1  27   5.529  -2.204   1.760
  215    HE1  0A1  27           HE1      0A1  27   4.684  -2.397  -3.076
  216    HE2  0A1  27           HE2      0A1  27   6.353  -4.104   0.463
  217   HMC1  0A1  27           HM1      0A1  27   5.932  -5.673  -0.493
  218   HMC2  0A1  27           HM2      0A1  27   7.547  -5.125  -0.936
  219   HMC3  0A1  27           HM3      0A1  27   6.746  -6.358  -1.901
  220    H    GLN  28           HN       GLN  28   4.901   2.354  -0.535
  221    HA   GLN  28           HA       GLN  28   6.929   1.355  -2.221
  222    HB2  GLN  28           HB2      GLN  28   5.363   3.931  -2.354
  223    HB3  GLN  28           HB1      GLN  28   6.396   3.326  -3.642
  224    HG2  GLN  28           HG2      GLN  28   5.008   1.326  -3.816
  225    HG3  GLN  28           HG1      GLN  28   3.968   1.939  -2.533
  226   HE21  GLN  28          HE21      GLN  28   3.398   1.270  -5.330
  227   HE22  GLN  28          HE22      GLN  28   2.712   2.697  -6.025
  228    H    LYS  29           HN       LYS  29   6.960   3.831   0.212
  229    HA   LYS  29           HA       LYS  29   9.196   5.269  -0.679
  230    HB2  LYS  29           HB2      LYS  29   7.564   5.990   1.088
  231    HB3  LYS  29           HB1      LYS  29   8.332   4.843   2.180
  232    HG2  LYS  29           HG2      LYS  29  10.447   6.021   1.924
  233    HG3  LYS  29           HG1      LYS  29   9.668   7.173   0.842
  234    HD2  LYS  29           HD2      LYS  29   8.117   7.774   2.682
  235    HD3  LYS  29           HD1      LYS  29   9.029   6.709   3.751
  236    HE2  LYS  29           HE2      LYS  29   9.745   8.999   4.064
  237    HE3  LYS  29           HE1      LYS  29  11.046   8.060   3.332
  238    HZ1  LYS  29           HZ1      LYS  29  10.472   8.983   1.186
  239    HZ2  LYS  29           HZ2      LYS  29  10.778  10.230   2.284
  240    HZ3  LYS  29           HZ3      LYS  29   9.186   9.848   1.861
  241    H    ASP  30           HN       ASP  30   8.958   2.781   1.867
  242    HA   ASP  30           HA       ASP  30  11.749   2.447   2.147
  243    HB2  ASP  30           HB2      ASP  30  10.076   1.731   3.853
  244    HB3  ASP  30           HB1      ASP  30   9.580   0.431   2.775
  245    H    LEU  31           HN       LEU  31   9.341   0.954   0.086
  246    HA   LEU  31           HA       LEU  31  10.883  -1.177  -0.879
  247    HB2  LEU  31           HB2      LEU  31   8.412  -0.880  -1.165
  248    HB3  LEU  31           HB1      LEU  31   8.750   0.338  -2.377
  249    HG   LEU  31           HG       LEU  31  10.016  -1.474  -3.643
  250   HD11  LEU  31          HD11      LEU  31  10.320  -3.118  -1.954
  251   HD12  LEU  31          HD12      LEU  31   9.197  -3.789  -3.134
  252   HD13  LEU  31          HD13      LEU  31   8.594  -3.161  -1.599
  253   HD21  LEU  31          HD21      LEU  31   7.046  -1.769  -3.244
  254   HD22  LEU  31          HD22      LEU  31   7.969  -2.379  -4.616
  255   HD23  LEU  31          HD23      LEU  31   7.842  -0.641  -4.340
  256    H    ALA  32           HN       ALA  32  10.539   2.163  -2.005
  257    HA   ALA  32           HA       ALA  32  12.094   1.905  -4.341
  258    HB1  ALA  32           HB1      ALA  32  12.278   4.337  -4.281
  259    HB2  ALA  32           HB2      ALA  32  11.679   4.348  -2.622
  260    HB3  ALA  32           HB3      ALA  32  10.628   3.819  -3.936
  261    H    ASP  33           HN       ASP  33  12.928   2.555  -0.994
  262    HA   ASP  33           HA       ASP  33  15.690   3.092  -1.484
  263    HB2  ASP  33           HB2      ASP  33  14.521   3.853   0.568
  264    HB3  ASP  33           HB1      ASP  33  14.336   2.176   1.066
  265    H    0A1  34           HN       0A1  34  13.792   0.279  -0.597
  266    HA   0A1  34           HA       0A1  34  15.883  -1.552  -0.229
  267   HBC1  0A1  34           HB1      0A1  34  13.047  -2.007  -1.145
  268   HBC2  0A1  34           HB2      0A1  34  13.603  -1.988   0.521
  269    HD1  0A1  34           HD1      0A1  34  12.666  -4.079  -2.074
  270    HD2  0A1  34           HD2      0A1  34  15.655  -3.690   0.927
  271    HE1  0A1  34           HE1      0A1  34  13.100  -6.494  -2.201
  272    HE2  0A1  34           HE2      0A1  34  16.100  -6.096   0.811
  273   HMC1  0A1  34           HM1      0A1  34  15.185  -7.872   1.251
  274   HMC2  0A1  34           HM2      0A1  34  16.637  -7.999   0.255
  275   HMC3  0A1  34           HM3      0A1  34  15.545  -9.369   0.385
  276    HN1  NH2  35           HN1      NH2  35  14.697  -0.841  -2.414
  277    HN2  NH2  35           HN2      NH2  35  14.623  -0.619  -4.124
  Start of MODEL   12
    1    H1   ACE   0           HA1      ACE   0  13.855  -8.600   2.243
    2    H2   ACE   0           HA2      ACE   0  12.764  -8.916   3.590
    3    H3   ACE   0           HA3      ACE   0  14.171  -7.887   3.854
    4    HA   PRO   1           HA       PRO   1  11.208  -5.216   1.122
    5    HB2  PRO   1           HB2      PRO   1   8.881  -6.973   0.767
    6    HB3  PRO   1           HB1      PRO   1   9.742  -6.010  -0.440
    7    HG2  PRO   1           HG2      PRO   1   9.880  -8.677  -0.397
    8    HG3  PRO   1           HG1      PRO   1  11.251  -7.663  -0.895
    9    HD2  PRO   1           HD2      PRO   1  10.797  -9.087   1.689
   10    HD3  PRO   1           HD1      PRO   1  12.302  -8.850   0.776
   11    HA   PRO   2           HA       PRO   2   8.812  -4.192   4.728
   12    HB2  PRO   2           HB2      PRO   2   7.288  -2.274   3.132
   13    HB3  PRO   2           HB1      PRO   2   8.467  -1.964   4.417
   14    HG2  PRO   2           HG2      PRO   2   8.951  -1.379   1.837
   15    HG3  PRO   2           HG1      PRO   2  10.224  -1.854   2.978
   16    HD2  PRO   2           HD2      PRO   2   8.872  -3.490   0.879
   17    HD3  PRO   2           HD1      PRO   2  10.580  -3.459   1.357
   18    H    THR   3           HN       THR   3   6.510  -3.995   5.440
   19    HA   THR   3           HA       THR   3   5.032  -6.201   4.461
   20    HB   THR   3           HB       THR   3   3.232  -5.141   6.054
   21    HG1  THR   3           HG1      THR   3   4.296  -3.815   7.650
   22   HG21  THR   3          HG21      THR   3   5.872  -6.215   7.053
   23   HG22  THR   3          HG22      THR   3   4.480  -7.175   6.552
   24   HG23  THR   3          HG23      THR   3   4.377  -6.153   7.984
   25    H    LYS   4           HN       LYS   4   4.590  -5.780   2.302
   26    HA   LYS   4           HA       LYS   4   3.265  -3.579   1.267
   27    HB2  LYS   4           HB2      LYS   4   2.703  -4.966  -0.640
   28    HB3  LYS   4           HB1      LYS   4   4.350  -5.273  -0.138
   29    HG2  LYS   4           HG2      LYS   4   2.042  -7.049   0.621
   30    HG3  LYS   4           HG1      LYS   4   3.004  -7.279  -0.837
   31    HD2  LYS   4           HD2      LYS   4   5.038  -7.395   0.669
   32    HD3  LYS   4           HD1      LYS   4   3.909  -7.456   2.030
   33    HE2  LYS   4           HE2      LYS   4   4.609  -9.691   1.408
   34    HE3  LYS   4           HE1      LYS   4   2.889  -9.467   1.105
   35    HZ1  LYS   4           HZ1      LYS   4   4.988  -9.233  -0.978
   36    HZ2  LYS   4           HZ2      LYS   4   3.312  -9.226  -1.216
   37    HZ3  LYS   4           HZ3      LYS   4   4.088 -10.635  -0.691
   38    HA   PRO   5           HA       PRO   5  -0.707  -3.834   3.119
   39    HB2  PRO   5           HB2      PRO   5  -2.014  -2.167   1.380
   40    HB3  PRO   5           HB1      PRO   5  -0.938  -1.594   2.667
   41    HG2  PRO   5           HG2      PRO   5  -0.397  -1.905  -0.238
   42    HG3  PRO   5           HG1      PRO   5   0.127  -0.635   0.884
   43    HD2  PRO   5           HD2      PRO   5   1.752  -2.643   0.076
   44    HD3  PRO   5           HD1      PRO   5   1.893  -1.864   1.663
   45    H    THR   6           HN       THR   6  -2.693  -4.789   2.835
   46    HA   THR   6           HA       THR   6  -2.923  -6.822   0.921
   47    HB   THR   6           HB       THR   6  -4.058  -7.065   3.011
   48    HG1  THR   6           HG1      THR   6  -5.085  -7.902   1.030
   49   HG21  THR   6          HG21      THR   6  -5.695  -4.651   2.239
   50   HG22  THR   6          HG22      THR   6  -4.494  -4.728   3.528
   51   HG23  THR   6          HG23      THR   6  -5.980  -5.668   3.649
   52    H    LYS   7           HN       LYS   7  -3.878  -6.945  -1.015
   53    HA   LYS   7           HA       LYS   7  -4.460  -4.528  -2.407
   54    HB2  LYS   7           HB2      LYS   7  -4.849  -7.400  -3.266
   55    HB3  LYS   7           HB1      LYS   7  -4.865  -5.998  -4.327
   56    HG2  LYS   7           HG2      LYS   7  -2.508  -6.950  -2.711
   57    HG3  LYS   7           HG1      LYS   7  -2.740  -7.186  -4.445
   58    HD2  LYS   7           HD2      LYS   7  -2.711  -4.787  -4.792
   59    HD3  LYS   7           HD1      LYS   7  -2.558  -4.513  -3.061
   60    HE2  LYS   7           HE2      LYS   7  -0.387  -5.502  -3.020
   61    HE3  LYS   7           HE1      LYS   7  -0.550  -6.056  -4.686
   62    HZ1  LYS   7           HZ1      LYS   7  -0.732  -3.178  -4.076
   63    HZ2  LYS   7           HZ2      LYS   7  -0.253  -3.945  -5.511
   64    HZ3  LYS   7           HZ3      LYS   7   0.786  -3.924  -4.180
   65    HA   PRO   8           HA       PRO   8  -8.807  -4.584  -1.399
   66    HB2  PRO   8           HB2      PRO   8  -9.182  -2.288  -3.089
   67    HB3  PRO   8           HB1      PRO   8  -9.108  -2.344  -1.322
   68    HG2  PRO   8           HG2      PRO   8  -7.238  -1.146  -2.920
   69    HG3  PRO   8           HG1      PRO   8  -6.952  -1.708  -1.263
   70    HD2  PRO   8           HD2      PRO   8  -6.199  -2.990  -3.843
   71    HD3  PRO   8           HD1      PRO   8  -5.336  -2.959  -2.290
   72    H    GLY   9           HN       GLY   9  -9.614  -6.339  -2.463
   73    HA2  GLY   9           HA2      GLY   9 -10.253  -6.046  -5.307
   74    HA3  GLY   9           HA1      GLY   9 -10.319  -7.543  -4.393
   75    H    ASP  10           HN       ASP  10 -11.935  -7.549  -2.607
   76    HA   ASP  10           HA       ASP  10 -14.471  -6.606  -3.646
   77    HB2  ASP  10           HB2      ASP  10 -14.293  -8.919  -2.822
   78    HB3  ASP  10           HB1      ASP  10 -13.876  -8.314  -1.221
   79    H    ASN  11           HN       ASN  11 -12.278  -5.938  -1.086
   80    HA   ASN  11           HA       ASN  11 -14.150  -4.161   0.273
   81    HB2  ASN  11           HB2      ASN  11 -11.292  -4.901   0.955
   82    HB3  ASN  11           HB1      ASN  11 -12.345  -3.896   1.943
   83   HD21  ASN  11          HD21      ASN  11 -14.105  -4.852   3.002
   84   HD22  ASN  11          HD22      ASN  11 -14.179  -6.559   3.273
   85    H    ALA  12           HN       ALA  12 -13.035  -3.709  -2.432
   86    HA   ALA  12           HA       ALA  12 -11.015  -1.699  -2.286
   87    HB1  ALA  12           HB1      ALA  12 -11.197  -3.196  -4.182
   88    HB2  ALA  12           HB2      ALA  12 -11.358  -1.516  -4.696
   89    HB3  ALA  12           HB3      ALA  12 -12.787  -2.538  -4.562
   90    H    THR  13           HN       THR  13 -13.542  -1.124  -0.856
   91    HA   THR  13           HA       THR  13 -14.889   0.987  -2.221
   92    HB   THR  13           HB       THR  13 -15.701   1.591   0.085
   93    HG1  THR  13           HG1      THR  13 -14.956  -0.659   1.327
   94   HG21  THR  13          HG21      THR  13 -16.956   0.039  -1.320
   95   HG22  THR  13          HG22      THR  13 -17.058  -0.433   0.377
   96   HG23  THR  13          HG23      THR  13 -15.985  -1.306  -0.718
   97    HA   PRO  14           HA       PRO  14 -12.104   4.410  -1.817
   98    HB2  PRO  14           HB2      PRO  14 -14.381   5.877  -0.568
   99    HB3  PRO  14           HB1      PRO  14 -13.364   6.333  -1.947
  100    HG2  PRO  14           HG2      PRO  14 -15.839   5.481  -2.321
  101    HG3  PRO  14           HG1      PRO  14 -14.528   5.024  -3.428
  102    HD2  PRO  14           HD2      PRO  14 -15.880   3.398  -1.334
  103    HD3  PRO  14           HD1      PRO  14 -15.220   2.904  -2.905
  104    H    GLU  15           HN       GLU  15 -14.007   3.381   0.921
  105    HA   GLU  15           HA       GLU  15 -12.731   4.821   2.965
  106    HB2  GLU  15           HB2      GLU  15 -14.006   2.089   3.041
  107    HB3  GLU  15           HB1      GLU  15 -13.619   3.064   4.446
  108    HG2  GLU  15           HG2      GLU  15 -15.226   4.721   3.817
  109    HG3  GLU  15           HG1      GLU  15 -15.517   3.914   2.276
  110    H    LYS  16           HN       LYS  16 -12.123   1.557   1.678
  111    HA   LYS  16           HA       LYS  16  -9.745   1.321   3.342
  112    HB2  LYS  16           HB2      LYS  16 -11.421  -0.561   2.956
  113    HB3  LYS  16           HB1      LYS  16 -10.771  -0.676   1.330
  114    HG2  LYS  16           HG2      LYS  16  -8.554  -1.156   2.243
  115    HG3  LYS  16           HG1      LYS  16  -9.213  -1.059   3.878
  116    HD2  LYS  16           HD2      LYS  16 -10.764  -2.908   3.308
  117    HD3  LYS  16           HD1      LYS  16  -9.975  -3.043   1.736
  118    HE2  LYS  16           HE2      LYS  16  -9.089  -4.709   3.253
  119    HE3  LYS  16           HE1      LYS  16  -7.845  -3.520   2.869
  120    HZ1  LYS  16           HZ1      LYS  16  -9.497  -3.481   5.335
  121    HZ2  LYS  16           HZ2      LYS  16  -8.194  -2.465   4.973
  122    HZ3  LYS  16           HZ3      LYS  16  -7.931  -4.112   5.243
  123    H    LEU  17           HN       LEU  17 -10.655   1.743  -0.004
  124    HA   LEU  17           HA       LEU  17  -8.222   1.136  -1.223
  125    HB2  LEU  17           HB2      LEU  17 -10.342   1.392  -2.421
  126    HB3  LEU  17           HB1      LEU  17 -10.347   3.104  -2.059
  127    HG   LEU  17           HG       LEU  17  -8.274   3.347  -3.427
  128   HD11  LEU  17          HD11      LEU  17  -7.338   1.169  -3.382
  129   HD12  LEU  17          HD12      LEU  17  -7.836   1.467  -5.046
  130   HD13  LEU  17          HD13      LEU  17  -8.822   0.446  -3.999
  131   HD21  LEU  17          HD21      LEU  17  -9.437   3.126  -5.582
  132   HD22  LEU  17          HD22      LEU  17 -10.445   3.879  -4.346
  133   HD23  LEU  17          HD23      LEU  17 -10.702   2.191  -4.783
  134    H    ALA  18           HN       ALA  18  -9.460   4.233   0.012
  135    HA   ALA  18           HA       ALA  18  -7.215   5.763  -0.782
  136    HB1  ALA  18           HB1      ALA  18  -9.369   6.784  -0.232
  137    HB2  ALA  18           HB2      ALA  18  -8.065   7.473   0.735
  138    HB3  ALA  18           HB3      ALA  18  -9.171   6.301   1.453
  139    H    LYS  19           HN       LYS  19  -7.923   3.844   2.071
  140    HA   LYS  19           HA       LYS  19  -5.677   4.770   3.576
  141    HB2  LYS  19           HB2      LYS  19  -7.702   3.729   4.594
  142    HB3  LYS  19           HB1      LYS  19  -7.229   2.193   3.884
  143    HG2  LYS  19           HG2      LYS  19  -5.288   2.065   5.244
  144    HG3  LYS  19           HG1      LYS  19  -5.494   3.725   5.802
  145    HD2  LYS  19           HD2      LYS  19  -6.207   2.171   7.521
  146    HD3  LYS  19           HD1      LYS  19  -7.591   3.075   6.908
  147    HE2  LYS  19           HE2      LYS  19  -8.193   1.169   5.486
  148    HE3  LYS  19           HE1      LYS  19  -6.816   0.269   6.119
  149    HZ1  LYS  19           HZ1      LYS  19  -9.107   1.258   7.726
  150    HZ2  LYS  19           HZ2      LYS  19  -7.796   0.372   8.318
  151    HZ3  LYS  19           HZ3      LYS  19  -8.873  -0.341   7.231
  152    H    0A1  20           HN       0A1  20  -6.311   2.123   1.368
  153    HA   0A1  20           HA       0A1  20  -3.828   0.815   1.524
  154   HBC1  0A1  20           HB1      0A1  20  -5.854   1.115  -0.697
  155   HBC2  0A1  20           HB2      0A1  20  -5.654  -0.245   0.395
  156    HD1  0A1  20           HD1      0A1  20  -4.785   1.136  -2.774
  157    HD2  0A1  20           HD2      0A1  20  -3.529  -1.653   0.178
  158    HE1  0A1  20           HE1      0A1  20  -3.400   0.005  -4.449
  159    HE2  0A1  20           HE2      0A1  20  -2.134  -2.802  -1.490
  160   HMC1  0A1  20           HM1      0A1  20  -2.226  -2.776  -5.950
  161   HMC2  0A1  20           HM2      0A1  20  -1.864  -1.055  -5.782
  162   HMC3  0A1  20           HM3      0A1  20  -3.438  -1.671  -5.294
  163    H    GLN  21           HN       GLN  21  -4.970   3.483  -0.501
  164    HA   GLN  21           HA       GLN  21  -2.600   3.919  -1.951
  165    HB2  GLN  21           HB2      GLN  21  -4.748   5.889  -1.146
  166    HB3  GLN  21           HB1      GLN  21  -3.532   6.170  -2.380
  167    HG2  GLN  21           HG2      GLN  21  -5.656   4.046  -2.440
  168    HG3  GLN  21           HG1      GLN  21  -5.668   5.553  -3.355
  169   HE21  GLN  21          HE21      GLN  21  -5.691   2.740  -4.228
  170   HE22  GLN  21          HE22      GLN  21  -4.347   2.578  -5.302
  171    H    ALA  22           HN       ALA  22  -3.749   5.209   1.127
  172    HA   ALA  22           HA       ALA  22  -1.623   7.031   1.523
  173    HB1  ALA  22           HB1      ALA  22  -3.759   7.177   2.727
  174    HB2  ALA  22           HB2      ALA  22  -2.383   7.151   3.828
  175    HB3  ALA  22           HB3      ALA  22  -3.358   5.699   3.602
  176    H    ASP  23           HN       ASP  23  -2.090   3.652   2.388
  177    HA   ASP  23           HA       ASP  23   0.262   3.417   3.964
  178    HB2  ASP  23           HB2      ASP  23  -1.708   1.821   3.971
  179    HB3  ASP  23           HB1      ASP  23  -1.087   1.179   2.452
  180    H    LEU  24           HN       LEU  24  -0.472   2.986   0.555
  181    HA   LEU  24           HA       LEU  24   1.990   1.936  -0.274
  182    HB2  LEU  24           HB2      LEU  24  -0.021   3.656  -1.695
  183    HB3  LEU  24           HB1      LEU  24   1.417   3.037  -2.484
  184    HG   LEU  24           HG       LEU  24  -0.809   1.379  -1.299
  185   HD11  LEU  24          HD11      LEU  24  -1.235   0.770  -3.626
  186   HD12  LEU  24          HD12      LEU  24   0.027   1.885  -4.146
  187   HD13  LEU  24          HD13      LEU  24  -1.427   2.502  -3.362
  188   HD21  LEU  24          HD21      LEU  24   1.727   0.568  -2.717
  189   HD22  LEU  24          HD22      LEU  24   0.384  -0.514  -2.350
  190   HD23  LEU  24          HD23      LEU  24   1.301   0.229  -1.040
  191    H    ALA  25           HN       ALA  25   0.988   5.193   0.481
  192    HA   ALA  25           HA       ALA  25   3.121   6.583  -0.688
  193    HB1  ALA  25           HB1      ALA  25   2.531   8.409   0.817
  194    HB2  ALA  25           HB2      ALA  25   1.552   7.304   1.782
  195    HB3  ALA  25           HB3      ALA  25   1.084   7.677   0.123
  196    H    LYS  26           HN       LYS  26   2.829   4.824   2.272
  197    HA   LYS  26           HA       LYS  26   5.442   5.659   3.232
  198    HB2  LYS  26           HB2      LYS  26   3.470   3.680   4.388
  199    HB3  LYS  26           HB1      LYS  26   4.904   4.299   5.191
  200    HG2  LYS  26           HG2      LYS  26   3.974   6.530   5.209
  201    HG3  LYS  26           HG1      LYS  26   2.560   5.968   4.316
  202    HD2  LYS  26           HD2      LYS  26   1.969   4.499   6.183
  203    HD3  LYS  26           HD1      LYS  26   3.388   5.058   7.071
  204    HE2  LYS  26           HE2      LYS  26   1.081   6.776   6.169
  205    HE3  LYS  26           HE1      LYS  26   1.356   6.202   7.813
  206    HZ1  LYS  26           HZ1      LYS  26   3.160   7.997   6.284
  207    HZ2  LYS  26           HZ2      LYS  26   3.429   7.442   7.857
  208    HZ3  LYS  26           HZ3      LYS  26   2.129   8.469   7.536
  209    H    0A1  27           HN       0A1  27   3.790   2.749   2.084
  210    HA   0A1  27           HA       0A1  27   5.924   0.957   2.382
  211   HBC1  0A1  27           HB1      0A1  27   3.554   0.938   0.512
  212   HBC2  0A1  27           HB2      0A1  27   3.727   0.078   2.037
  213    HD1  0A1  27           HD1      0A1  27   3.938  -0.216  -1.457
  214    HD2  0A1  27           HD2      0A1  27   5.744  -1.620   2.125
  215    HE1  0A1  27           HE1      0A1  27   4.845  -2.135  -2.680
  216    HE2  0A1  27           HE2      0A1  27   6.648  -3.564   0.916
  217   HMC1  0A1  27           HM1      0A1  27   5.422  -5.463  -2.874
  218   HMC2  0A1  27           HM2      0A1  27   5.899  -3.949  -3.650
  219   HMC3  0A1  27           HM3      0A1  27   4.493  -3.988  -2.592
  220    H    GLN  28           HN       GLN  28   4.824   2.640  -0.573
  221    HA   GLN  28           HA       GLN  28   6.813   1.551  -2.235
  222    HB2  GLN  28           HB2      GLN  28   5.274   4.131  -2.560
  223    HB3  GLN  28           HB1      GLN  28   6.185   3.324  -3.828
  224    HG2  GLN  28           HG2      GLN  28   4.696   1.432  -3.759
  225    HG3  GLN  28           HG1      GLN  28   3.838   2.120  -2.382
  226   HE21  GLN  28          HE21      GLN  28   2.797   1.351  -4.969
  227   HE22  GLN  28          HE22      GLN  28   2.084   2.770  -5.652
  228    H    LYS  29           HN       LYS  29   6.818   4.256  -0.077
  229    HA   LYS  29           HA       LYS  29   9.004   5.690  -1.064
  230    HB2  LYS  29           HB2      LYS  29   7.380   6.458   0.667
  231    HB3  LYS  29           HB1      LYS  29   8.122   5.348   1.809
  232    HG2  LYS  29           HG2      LYS  29  10.250   6.547   1.531
  233    HG3  LYS  29           HG1      LYS  29   9.429   7.698   0.478
  234    HD2  LYS  29           HD2      LYS  29   8.765   7.152   3.372
  235    HD3  LYS  29           HD1      LYS  29   9.618   8.568   2.758
  236    HE2  LYS  29           HE2      LYS  29   7.630   9.174   1.444
  237    HE3  LYS  29           HE1      LYS  29   6.783   7.774   2.097
  238    HZ1  LYS  29           HZ1      LYS  29   7.816  10.065   3.677
  239    HZ2  LYS  29           HZ2      LYS  29   7.021   8.717   4.311
  240    HZ3  LYS  29           HZ3      LYS  29   6.195   9.780   3.290
  241    H    ASP  30           HN       ASP  30   8.897   3.391   1.659
  242    HA   ASP  30           HA       ASP  30  11.723   3.136   1.827
  243    HB2  ASP  30           HB2      ASP  30  10.169   2.699   3.722
  244    HB3  ASP  30           HB1      ASP  30   9.611   1.250   2.892
  245    H    LEU  31           HN       LEU  31   9.210   1.376   0.147
  246    HA   LEU  31           HA       LEU  31  10.650  -0.911  -0.565
  247    HB2  LEU  31           HB2      LEU  31   8.173  -0.542  -0.755
  248    HB3  LEU  31           HB1      LEU  31   8.472   0.473  -2.137
  249    HG   LEU  31           HG       LEU  31   7.640  -1.885  -2.566
  250   HD11  LEU  31          HD11      LEU  31   8.526  -0.476  -4.309
  251   HD12  LEU  31          HD12      LEU  31   9.005  -2.154  -4.555
  252   HD13  LEU  31          HD13      LEU  31  10.166  -0.988  -3.918
  253   HD21  LEU  31          HD21      LEU  31  10.510  -2.639  -2.063
  254   HD22  LEU  31          HD22      LEU  31   9.183  -3.691  -2.549
  255   HD23  LEU  31          HD23      LEU  31   9.187  -2.968  -0.943
  256    H    ALA  32           HN       ALA  32  10.292   2.221  -2.184
  257    HA   ALA  32           HA       ALA  32  11.827   1.644  -4.464
  258    HB1  ALA  32           HB1      ALA  32  10.391   3.615  -4.288
  259    HB2  ALA  32           HB2      ALA  32  12.042   4.063  -4.716
  260    HB3  ALA  32           HB3      ALA  32  11.465   4.293  -3.065
  261    H    ASP  33           HN       ASP  33  12.704   2.897  -1.287
  262    HA   ASP  33           HA       ASP  33  15.431   3.376  -1.811
  263    HB2  ASP  33           HB2      ASP  33  14.380   4.357   0.122
  264    HB3  ASP  33           HB1      ASP  33  13.965   2.771   0.763
  265    H    0A1  34           HN       0A1  34  13.724   0.556  -0.522
  266    HA   0A1  34           HA       0A1  34  15.963  -1.080  -0.075
  267   HBC1  0A1  34           HB1      0A1  34  13.161  -1.886  -0.843
  268   HBC2  0A1  34           HB2      0A1  34  13.721  -1.601   0.797
  269    HD1  0A1  34           HD1      0A1  34  15.679  -3.097   1.624
  270    HD2  0A1  34           HD2      0A1  34  13.280  -4.017  -1.767
  271    HE1  0A1  34           HE1      0A1  34  16.370  -5.438   1.783
  272    HE2  0A1  34           HE2      0A1  34  13.968  -6.365  -1.625
  273   HMC1  0A1  34           HM1      0A1  34  14.688  -9.218  -0.005
  274   HMC2  0A1  34           HM2      0A1  34  15.073  -8.393  -1.518
  275   HMC3  0A1  34           HM3      0A1  34  13.744  -7.821  -0.519
  276    HN1  NH2  35           HN1      NH2  35  13.918  -0.816  -2.664
  277    HN2  NH2  35           HN2      NH2  35  14.705  -1.463  -4.063
  Start of MODEL   13
    1    H1   ACE   0           HA1      ACE   0  13.290  -7.616   4.218
    2    H2   ACE   0           HA2      ACE   0  14.323  -6.244   4.612
    3    H3   ACE   0           HA3      ACE   0  14.541  -7.059   3.065
    4    HA   PRO   1           HA       PRO   1  11.068  -4.835   1.239
    5    HB2  PRO   1           HB2      PRO   1   9.041  -6.935   1.708
    6    HB3  PRO   1           HB1      PRO   1   9.581  -6.223   0.180
    7    HG2  PRO   1           HG2      PRO   1  10.244  -8.707   0.847
    8    HG3  PRO   1           HG1      PRO   1  11.372  -7.642  -0.017
    9    HD2  PRO   1           HD2      PRO   1  11.338  -8.397   2.875
   10    HD3  PRO   1           HD1      PRO   1  12.718  -8.191   1.775
   11    HA   PRO   2           HA       PRO   2   8.903  -3.102   4.704
   12    HB2  PRO   2           HB2      PRO   2   7.250  -1.483   3.003
   13    HB3  PRO   2           HB1      PRO   2   8.719  -1.005   3.865
   14    HG2  PRO   2           HG2      PRO   2   8.493  -1.161   1.137
   15    HG3  PRO   2           HG1      PRO   2  10.015  -1.220   2.042
   16    HD2  PRO   2           HD2      PRO   2   8.453  -3.449   0.837
   17    HD3  PRO   2           HD1      PRO   2  10.209  -3.240   0.979
   18    H    THR   3           HN       THR   3   6.585  -2.487   5.345
   19    HA   THR   3           HA       THR   3   4.987  -4.804   5.220
   20    HB   THR   3           HB       THR   3   3.250  -3.245   6.303
   21    HG1  THR   3           HG1      THR   3   3.769  -1.199   6.128
   22   HG21  THR   3          HG21      THR   3   4.455  -3.254   8.443
   23   HG22  THR   3          HG22      THR   3   5.958  -3.600   7.588
   24   HG23  THR   3          HG23      THR   3   4.648  -4.782   7.583
   25    H    LYS   4           HN       LYS   4   4.220  -5.382   3.245
   26    HA   LYS   4           HA       LYS   4   3.157  -3.420   1.441
   27    HB2  LYS   4           HB2      LYS   4   2.623  -5.385   0.007
   28    HB3  LYS   4           HB1      LYS   4   4.318  -5.165   0.400
   29    HG2  LYS   4           HG2      LYS   4   4.080  -6.901   2.151
   30    HG3  LYS   4           HG1      LYS   4   2.428  -7.177   1.584
   31    HD2  LYS   4           HD2      LYS   4   3.338  -7.584  -0.676
   32    HD3  LYS   4           HD1      LYS   4   4.969  -7.468  -0.009
   33    HE2  LYS   4           HE2      LYS   4   2.883  -9.466   0.867
   34    HE3  LYS   4           HE1      LYS   4   4.193  -9.807  -0.261
   35    HZ1  LYS   4           HZ1      LYS   4   5.772  -9.217   1.507
   36    HZ2  LYS   4           HZ2      LYS   4   4.797 -10.532   1.933
   37    HZ3  LYS   4           HZ3      LYS   4   4.483  -9.004   2.582
   38    HA   PRO   5           HA       PRO   5  -0.865  -3.577   3.225
   39    HB2  PRO   5           HB2      PRO   5  -1.875  -2.033   0.995
   40    HB3  PRO   5           HB1      PRO   5  -1.549  -1.496   2.649
   41    HG2  PRO   5           HG2      PRO   5  -0.131  -0.667   0.488
   42    HG3  PRO   5           HG1      PRO   5   0.515  -0.728   2.140
   43    HD2  PRO   5           HD2      PRO   5   0.923  -2.640  -0.117
   44    HD3  PRO   5           HD1      PRO   5   2.075  -2.065   1.106
   45    H    THR   6           HN       THR   6  -2.971  -4.357   2.838
   46    HA   THR   6           HA       THR   6  -3.118  -6.582   1.100
   47    HB   THR   6           HB       THR   6  -4.385  -6.570   3.170
   48    HG1  THR   6           HG1      THR   6  -5.423  -7.879   1.792
   49   HG21  THR   6          HG21      THR   6  -4.887  -4.181   3.312
   50   HG22  THR   6          HG22      THR   6  -6.355  -5.145   3.475
   51   HG23  THR   6          HG23      THR   6  -5.999  -4.329   1.953
   52    H    LYS   7           HN       LYS   7  -4.177  -6.868  -0.810
   53    HA   LYS   7           HA       LYS   7  -4.450  -4.514  -2.434
   54    HB2  LYS   7           HB2      LYS   7  -4.967  -7.408  -3.130
   55    HB3  LYS   7           HB1      LYS   7  -4.755  -6.081  -4.267
   56    HG2  LYS   7           HG2      LYS   7  -2.664  -7.120  -2.363
   57    HG3  LYS   7           HG1      LYS   7  -2.741  -7.440  -4.098
   58    HD2  LYS   7           HD2      LYS   7  -2.477  -5.068  -4.557
   59    HD3  LYS   7           HD1      LYS   7  -2.450  -4.719  -2.833
   60    HE2  LYS   7           HE2      LYS   7  -0.465  -6.542  -4.162
   61    HE3  LYS   7           HE1      LYS   7  -0.204  -4.808  -3.993
   62    HZ1  LYS   7           HZ1      LYS   7  -0.624  -6.727  -1.765
   63    HZ2  LYS   7           HZ2      LYS   7  -0.394  -5.060  -1.590
   64    HZ3  LYS   7           HZ3      LYS   7   0.850  -6.027  -2.206
   65    HA   PRO   8           HA       PRO   8  -8.861  -4.362  -1.775
   66    HB2  PRO   8           HB2      PRO   8  -9.112  -2.137  -3.515
   67    HB3  PRO   8           HB1      PRO   8  -8.991  -2.105  -1.750
   68    HG2  PRO   8           HG2      PRO   8  -7.102  -1.125  -3.541
   69    HG3  PRO   8           HG1      PRO   8  -6.860  -1.423  -1.811
   70    HD2  PRO   8           HD2      PRO   8  -6.017  -3.053  -4.138
   71    HD3  PRO   8           HD1      PRO   8  -5.278  -2.889  -2.532
   72    H    GLY   9           HN       GLY   9  -9.429  -6.238  -2.899
   73    HA2  GLY   9           HA2      GLY   9  -9.909  -5.971  -5.776
   74    HA3  GLY   9           HA1      GLY   9  -9.979  -7.464  -4.858
   75    H    ASP  10           HN       ASP  10 -11.703  -7.548  -3.203
   76    HA   ASP  10           HA       ASP  10 -14.192  -6.426  -4.237
   77    HB2  ASP  10           HB2      ASP  10 -14.243  -8.799  -3.709
   78    HB3  ASP  10           HB1      ASP  10 -13.665  -8.482  -2.077
   79    H    ASN  11           HN       ASN  11 -11.886  -5.974  -1.809
   80    HA   ASN  11           HA       ASN  11 -13.640  -4.391  -0.102
   81    HB2  ASN  11           HB2      ASN  11 -10.751  -5.237   0.164
   82    HB3  ASN  11           HB1      ASN  11 -11.552  -4.160   1.305
   83   HD21  ASN  11          HD21      ASN  11 -13.098  -4.977   2.691
   84   HD22  ASN  11          HD22      ASN  11 -13.311  -6.675   2.939
   85    H    ALA  12           HN       ALA  12 -12.803  -3.685  -2.870
   86    HA   ALA  12           HA       ALA  12 -10.905  -1.560  -2.697
   87    HB1  ALA  12           HB1      ALA  12 -11.155  -2.905  -4.705
   88    HB2  ALA  12           HB2      ALA  12 -11.436  -1.197  -5.044
   89    HB3  ALA  12           HB3      ALA  12 -12.801  -2.305  -4.906
   90    H    THR  13           HN       THR  13 -13.452  -1.421  -1.105
   91    HA   THR  13           HA       THR  13 -15.078   0.671  -2.022
   92    HB   THR  13           HB       THR  13 -15.484   1.054   0.477
   93    HG1  THR  13           HG1      THR  13 -14.516  -0.303   1.894
   94   HG21  THR  13          HG21      THR  13 -15.894  -1.702  -0.679
   95   HG22  THR  13          HG22      THR  13 -16.960  -0.311  -0.879
   96   HG23  THR  13          HG23      THR  13 -16.749  -1.038   0.712
   97    HA   PRO  14           HA       PRO  14 -12.677   4.363  -1.881
   98    HB2  PRO  14           HB2      PRO  14 -14.868   5.449  -0.159
   99    HB3  PRO  14           HB1      PRO  14 -14.153   6.123  -1.635
  100    HG2  PRO  14           HG2      PRO  14 -16.534   4.976  -1.693
  101    HG3  PRO  14           HG1      PRO  14 -15.378   4.773  -3.025
  102    HD2  PRO  14           HD2      PRO  14 -16.178   2.837  -0.922
  103    HD3  PRO  14           HD1      PRO  14 -15.678   2.551  -2.597
  104    H    GLU  15           HN       GLU  15 -14.134   3.256   1.143
  105    HA   GLU  15           HA       GLU  15 -12.518   4.749   2.901
  106    HB2  GLU  15           HB2      GLU  15 -14.096   2.221   3.210
  107    HB3  GLU  15           HB1      GLU  15 -13.166   2.892   4.539
  108    HG2  GLU  15           HG2      GLU  15 -15.371   4.293   3.051
  109    HG3  GLU  15           HG1      GLU  15 -15.500   3.558   4.647
  110    H    LYS  16           HN       LYS  16 -12.234   1.359   1.844
  111    HA   LYS  16           HA       LYS  16  -9.787   0.972   3.284
  112    HB2  LYS  16           HB2      LYS  16 -11.484  -0.824   2.743
  113    HB3  LYS  16           HB1      LYS  16 -10.928  -0.752   1.079
  114    HG2  LYS  16           HG2      LYS  16  -9.860  -2.597   2.145
  115    HG3  LYS  16           HG1      LYS  16  -8.646  -1.342   1.882
  116    HD2  LYS  16           HD2      LYS  16  -8.837  -0.639   4.199
  117    HD3  LYS  16           HD1      LYS  16 -10.114  -1.824   4.474
  118    HE2  LYS  16           HE2      LYS  16  -8.495  -3.618   3.902
  119    HE3  LYS  16           HE1      LYS  16  -7.236  -2.389   3.780
  120    HZ1  LYS  16           HZ1      LYS  16  -7.650  -1.816   6.104
  121    HZ2  LYS  16           HZ2      LYS  16  -7.185  -3.434   5.935
  122    HZ3  LYS  16           HZ3      LYS  16  -8.807  -3.045   6.211
  123    H    LEU  17           HN       LEU  17 -10.714   1.719   0.005
  124    HA   LEU  17           HA       LEU  17  -8.258   1.326  -1.264
  125    HB2  LEU  17           HB2      LEU  17 -10.414   1.628  -2.409
  126    HB3  LEU  17           HB1      LEU  17 -10.455   3.297  -1.886
  127    HG   LEU  17           HG       LEU  17  -8.436   3.746  -3.261
  128   HD11  LEU  17          HD11      LEU  17  -7.913   2.030  -5.027
  129   HD12  LEU  17          HD12      LEU  17  -8.821   0.868  -4.057
  130   HD13  LEU  17          HD13      LEU  17  -7.374   1.630  -3.399
  131   HD21  LEU  17          HD21      LEU  17 -10.784   2.543  -4.715
  132   HD22  LEU  17          HD22      LEU  17  -9.598   3.647  -5.410
  133   HD23  LEU  17          HD23      LEU  17 -10.663   4.197  -4.117
  134    H    ALA  18           HN       ALA  18  -9.599   4.156   0.395
  135    HA   ALA  18           HA       ALA  18  -7.486   5.932  -0.231
  136    HB1  ALA  18           HB1      ALA  18  -8.337   7.303   1.604
  137    HB2  ALA  18           HB2      ALA  18  -9.339   5.958   2.152
  138    HB3  ALA  18           HB3      ALA  18  -9.653   6.713   0.590
  139    H    LYS  19           HN       LYS  19  -8.042   3.717   2.473
  140    HA   LYS  19           HA       LYS  19  -5.743   4.424   3.948
  141    HB2  LYS  19           HB2      LYS  19  -7.567   3.139   4.943
  142    HB3  LYS  19           HB1      LYS  19  -7.252   1.803   3.847
  143    HG2  LYS  19           HG2      LYS  19  -6.361   1.340   6.050
  144    HG3  LYS  19           HG1      LYS  19  -5.058   1.478   4.869
  145    HD2  LYS  19           HD2      LYS  19  -4.655   3.790   5.609
  146    HD3  LYS  19           HD1      LYS  19  -5.933   3.615   6.813
  147    HE2  LYS  19           HE2      LYS  19  -3.780   3.286   7.858
  148    HE3  LYS  19           HE1      LYS  19  -4.670   1.766   7.842
  149    HZ1  LYS  19           HZ1      LYS  19  -2.369   1.435   7.223
  150    HZ2  LYS  19           HZ2      LYS  19  -2.515   2.533   5.947
  151    HZ3  LYS  19           HZ3      LYS  19  -3.379   1.078   5.917
  152    H    0A1  20           HN       0A1  20  -6.332   2.091   1.380
  153    HA   0A1  20           HA       0A1  20  -3.817   0.842   1.372
  154   HBC1  0A1  20           HB1      0A1  20  -5.724   1.342  -0.932
  155   HBC2  0A1  20           HB2      0A1  20  -5.757  -0.045   0.149
  156    HD1  0A1  20           HD1      0A1  20  -4.661   1.100  -2.978
  157    HD2  0A1  20           HD2      0A1  20  -3.499  -1.402   0.250
  158    HE1  0A1  20           HE1      0A1  20  -3.137  -0.107  -4.475
  159    HE2  0A1  20           HE2      0A1  20  -1.969  -2.624  -1.231
  160   HMC1  0A1  20           HM1      0A1  20  -1.879  -3.121  -5.565
  161   HMC2  0A1  20           HM2      0A1  20  -1.590  -1.384  -5.695
  162   HMC3  0A1  20           HM3      0A1  20  -3.141  -1.972  -5.107
  163    H    GLN  21           HN       GLN  21  -5.043   3.647  -0.417
  164    HA   GLN  21           HA       GLN  21  -2.728   4.199  -1.905
  165    HB2  GLN  21           HB2      GLN  21  -4.880   6.063  -0.893
  166    HB3  GLN  21           HB1      GLN  21  -3.663   6.511  -2.074
  167    HG2  GLN  21           HG2      GLN  21  -5.805   4.427  -2.380
  168    HG3  GLN  21           HG1      GLN  21  -5.727   5.992  -3.184
  169   HE21  GLN  21          HE21      GLN  21  -5.902   3.347  -4.346
  170   HE22  GLN  21          HE22      GLN  21  -4.519   3.163  -5.366
  171    H    ALA  22           HN       ALA  22  -3.800   5.377   1.248
  172    HA   ALA  22           HA       ALA  22  -1.640   7.176   1.612
  173    HB1  ALA  22           HB1      ALA  22  -3.766   7.423   2.787
  174    HB2  ALA  22           HB2      ALA  22  -2.414   7.343   3.917
  175    HB3  ALA  22           HB3      ALA  22  -3.450   5.935   3.679
  176    H    ASP  23           HN       ASP  23  -2.030   3.779   2.221
  177    HA   ASP  23           HA       ASP  23   0.231   3.619   4.010
  178    HB2  ASP  23           HB2      ASP  23  -1.881   2.088   3.982
  179    HB3  ASP  23           HB1      ASP  23  -1.039   1.237   2.691
  180    H    LEU  24           HN       LEU  24  -0.447   3.237   0.631
  181    HA   LEU  24           HA       LEU  24   1.907   1.939  -0.184
  182    HB2  LEU  24           HB2      LEU  24   0.130   3.915  -1.590
  183    HB3  LEU  24           HB1      LEU  24   1.498   3.146  -2.370
  184    HG   LEU  24           HG       LEU  24  -0.900   1.710  -1.231
  185   HD11  LEU  24          HD11      LEU  24  -0.073   2.255  -4.074
  186   HD12  LEU  24          HD12      LEU  24  -1.428   2.997  -3.226
  187   HD13  LEU  24          HD13      LEU  24  -1.442   1.267  -3.569
  188   HD21  LEU  24          HD21      LEU  24   0.053  -0.252  -2.380
  189   HD22  LEU  24          HD22      LEU  24   1.092   0.337  -1.083
  190   HD23  LEU  24          HD23      LEU  24   1.493   0.693  -2.764
  191    H    ALA  25           HN       ALA  25   1.253   5.219   0.745
  192    HA   ALA  25           HA       ALA  25   3.528   6.476  -0.312
  193    HB1  ALA  25           HB1      ALA  25   1.648   7.741   0.554
  194    HB2  ALA  25           HB2      ALA  25   3.121   8.195   1.413
  195    HB3  ALA  25           HB3      ALA  25   1.949   7.117   2.175
  196    H    LYS  26           HN       LYS  26   3.049   4.417   2.389
  197    HA   LYS  26           HA       LYS  26   5.652   4.926   3.567
  198    HB2  LYS  26           HB2      LYS  26   3.562   2.825   4.187
  199    HB3  LYS  26           HB1      LYS  26   4.980   3.179   5.159
  200    HG2  LYS  26           HG2      LYS  26   4.106   5.141   5.971
  201    HG3  LYS  26           HG1      LYS  26   3.032   5.356   4.588
  202    HD2  LYS  26           HD2      LYS  26   1.826   4.748   6.654
  203    HD3  LYS  26           HD1      LYS  26   1.606   3.573   5.361
  204    HE2  LYS  26           HE2      LYS  26   3.393   2.190   6.405
  205    HE3  LYS  26           HE1      LYS  26   3.426   3.329   7.750
  206    HZ1  LYS  26           HZ1      LYS  26   1.029   1.797   6.891
  207    HZ2  LYS  26           HZ2      LYS  26   1.152   2.802   8.251
  208    HZ3  LYS  26           HZ3      LYS  26   2.039   1.364   8.179
  209    H    0A1  27           HN       0A1  27   3.916   2.234   2.064
  210    HA   0A1  27           HA       0A1  27   6.011   0.386   2.083
  211   HBC1  0A1  27           HB1      0A1  27   3.577   0.579   0.304
  212   HBC2  0A1  27           HB2      0A1  27   3.728  -0.335   1.799
  213    HD1  0A1  27           HD1      0A1  27   3.762  -0.593  -1.680
  214    HD2  0A1  27           HD2      0A1  27   5.737  -2.096   1.770
  215    HE1  0A1  27           HE1      0A1  27   4.476  -2.550  -2.955
  216    HE2  0A1  27           HE2      0A1  27   6.459  -4.070   0.504
  217   HMC1  0A1  27           HM1      0A1  27   5.691  -3.645  -3.842
  218   HMC2  0A1  27           HM2      0A1  27   4.326  -4.622  -3.301
  219   HMC3  0A1  27           HM3      0A1  27   5.790  -5.411  -3.879
  220    H    GLN  28           HN       GLN  28   4.817   2.343  -0.661
  221    HA   GLN  28           HA       GLN  28   6.624   1.249  -2.520
  222    HB2  GLN  28           HB2      GLN  28   5.114   3.862  -2.576
  223    HB3  GLN  28           HB1      GLN  28   5.979   3.187  -3.949
  224    HG2  GLN  28           HG2      GLN  28   4.510   1.283  -4.002
  225    HG3  GLN  28           HG1      GLN  28   3.707   1.817  -2.526
  226   HE21  GLN  28          HE21      GLN  28   2.626   1.317  -5.206
  227   HE22  GLN  28          HE22      GLN  28   1.850   2.788  -5.677
  228    H    LYS  29           HN       LYS  29   6.977   3.807  -0.214
  229    HA   LYS  29           HA       LYS  29   9.103   5.203  -1.383
  230    HB2  LYS  29           HB2      LYS  29   7.736   6.006   0.529
  231    HB3  LYS  29           HB1      LYS  29   8.503   4.799   1.553
  232    HG2  LYS  29           HG2      LYS  29  10.667   5.840   1.150
  233    HG3  LYS  29           HG1      LYS  29   9.887   7.055   0.141
  234    HD2  LYS  29           HD2      LYS  29   8.548   7.774   2.076
  235    HD3  LYS  29           HD1      LYS  29   9.387   6.590   3.079
  236    HE2  LYS  29           HE2      LYS  29  10.347   8.808   3.374
  237    HE3  LYS  29           HE1      LYS  29  11.512   7.715   2.629
  238    HZ1  LYS  29           HZ1      LYS  29  10.989   8.681   0.478
  239    HZ2  LYS  29           HZ2      LYS  29  11.513   9.873   1.555
  240    HZ3  LYS  29           HZ3      LYS  29   9.867   9.728   1.192
  241    H    ASP  30           HN       ASP  30   9.271   2.909   1.354
  242    HA   ASP  30           HA       ASP  30  12.075   2.553   1.111
  243    HB2  ASP  30           HB2      ASP  30  10.876   2.163   3.229
  244    HB3  ASP  30           HB1      ASP  30  10.052   0.784   2.509
  245    H    LEU  31           HN       LEU  31   9.314   0.934  -0.270
  246    HA   LEU  31           HA       LEU  31  10.532  -1.440  -1.099
  247    HB2  LEU  31           HB2      LEU  31   8.077  -0.922  -1.066
  248    HB3  LEU  31           HB1      LEU  31   8.310   0.075  -2.475
  249    HG   LEU  31           HG       LEU  31   7.306  -2.228  -2.818
  250   HD11  LEU  31          HD11      LEU  31   8.115  -0.891  -4.648
  251   HD12  LEU  31          HD12      LEU  31   8.499  -2.591  -4.911
  252   HD13  LEU  31          HD13      LEU  31   9.757  -1.474  -4.381
  253   HD21  LEU  31          HD21      LEU  31   8.717  -4.128  -2.902
  254   HD22  LEU  31          HD22      LEU  31   8.937  -3.388  -1.316
  255   HD23  LEU  31          HD23      LEU  31  10.154  -3.163  -2.576
  256    H    ALA  32           HN       ALA  32  10.149   1.666  -2.782
  257    HA   ALA  32           HA       ALA  32  11.474   0.882  -5.155
  258    HB1  ALA  32           HB1      ALA  32   9.989   2.821  -5.055
  259    HB2  ALA  32           HB2      ALA  32  11.582   3.258  -5.673
  260    HB3  ALA  32           HB3      ALA  32  11.141   3.650  -4.011
  261    H    ASP  33           HN       ASP  33  12.600   2.224  -2.116
  262    HA   ASP  33           HA       ASP  33  15.256   2.755  -3.022
  263    HB2  ASP  33           HB2      ASP  33  14.351   3.932  -1.087
  264    HB3  ASP  33           HB1      ASP  33  14.167   2.411  -0.220
  265    H    0A1  34           HN       0A1  34  13.674   0.089  -1.378
  266    HA   0A1  34           HA       0A1  34  15.932  -1.468  -0.806
  267   HBC1  0A1  34           HB1      0A1  34  13.107  -2.346  -1.395
  268   HBC2  0A1  34           HB2      0A1  34  13.708  -1.840   0.175
  269    HD1  0A1  34           HD1      0A1  34  12.893  -4.607  -1.728
  270    HD2  0A1  34           HD2      0A1  34  15.918  -3.212   0.913
  271    HE1  0A1  34           HE1      0A1  34  13.503  -6.929  -1.215
  272    HE2  0A1  34           HE2      0A1  34  16.540  -5.524   1.437
  273   HMC1  0A1  34           HM1      0A1  34  17.176  -8.735   0.565
  274   HMC2  0A1  34           HM2      0A1  34  16.756  -7.758   1.975
  275   HMC3  0A1  34           HM3      0A1  34  17.323  -6.977   0.503
  276    HN1  NH2  35           HN1      NH2  35  14.286  -1.424  -3.020
  277    HN2  NH2  35           HN2      NH2  35  14.234  -1.871  -4.689
  Start of MODEL   14
    1    H1   ACE   0           HA1      ACE   0  12.526  -9.658   2.656
    2    H2   ACE   0           HA2      ACE   0  12.675  -9.846   0.910
    3    H3   ACE   0           HA3      ACE   0  11.152 -10.268   1.686
    4    HA   PRO   1           HA       PRO   1  10.306  -6.015   0.221
    5    HB2  PRO   1           HB2      PRO   1   7.562  -7.064   0.566
    6    HB3  PRO   1           HB1      PRO   1   8.290  -6.275  -0.842
    7    HG2  PRO   1           HG2      PRO   1   7.722  -8.878  -0.828
    8    HG3  PRO   1           HG1      PRO   1   9.138  -8.226  -1.678
    9    HD2  PRO   1           HD2      PRO   1   9.004  -9.666   0.930
   10    HD3  PRO   1           HD1      PRO   1  10.231  -9.754  -0.350
   11    HA   PRO   2           HA       PRO   2   9.091  -4.419   4.251
   12    HB2  PRO   2           HB2      PRO   2   7.412  -2.414   2.915
   13    HB3  PRO   2           HB1      PRO   2   8.883  -2.178   3.874
   14    HG2  PRO   2           HG2      PRO   2   8.822  -1.773   1.225
   15    HG3  PRO   2           HG1      PRO   2  10.263  -2.359   2.076
   16    HD2  PRO   2           HD2      PRO   2   8.294  -3.886   0.435
   17    HD3  PRO   2           HD1      PRO   2  10.058  -4.060   0.538
   18    H    THR   3           HN       THR   3   6.981  -3.719   5.400
   19    HA   THR   3           HA       THR   3   5.037  -5.699   5.230
   20    HB   THR   3           HB       THR   3   3.583  -3.971   6.468
   21    HG1  THR   3           HG1      THR   3   4.862  -2.164   5.634
   22   HG21  THR   3          HG21      THR   3   4.822  -5.731   7.616
   23   HG22  THR   3          HG22      THR   3   4.885  -4.226   8.534
   24   HG23  THR   3          HG23      THR   3   6.279  -4.739   7.584
   25    H    LYS   4           HN       LYS   4   3.902  -6.099   3.426
   26    HA   LYS   4           HA       LYS   4   3.240  -3.904   1.667
   27    HB2  LYS   4           HB2      LYS   4   2.504  -5.697   0.106
   28    HB3  LYS   4           HB1      LYS   4   4.197  -5.760   0.564
   29    HG2  LYS   4           HG2      LYS   4   3.523  -7.486   2.281
   30    HG3  LYS   4           HG1      LYS   4   1.961  -7.541   1.459
   31    HD2  LYS   4           HD2      LYS   4   3.065  -8.119  -0.628
   32    HD3  LYS   4           HD1      LYS   4   4.636  -8.010   0.167
   33    HE2  LYS   4           HE2      LYS   4   3.995  -9.843   1.658
   34    HE3  LYS   4           HE1      LYS   4   2.432  -9.953   0.851
   35    HZ1  LYS   4           HZ1      LYS   4   3.594 -10.501  -1.206
   36    HZ2  LYS   4           HZ2      LYS   4   3.940 -11.618   0.014
   37    HZ3  LYS   4           HZ3      LYS   4   5.082 -10.442  -0.399
   38    HA   PRO   5           HA       PRO   5  -0.906  -3.737   3.123
   39    HB2  PRO   5           HB2      PRO   5  -1.853  -2.018   1.214
   40    HB3  PRO   5           HB1      PRO   5  -0.876  -1.504   2.596
   41    HG2  PRO   5           HG2      PRO   5  -0.141  -1.705  -0.225
   42    HG3  PRO   5           HG1      PRO   5   0.599  -0.758   1.075
   43    HD2  PRO   5           HD2      PRO   5   1.545  -3.183  -0.029
   44    HD3  PRO   5           HD1      PRO   5   2.191  -2.301   1.365
   45    H    THR   6           HN       THR   6  -2.808  -4.780   2.717
   46    HA   THR   6           HA       THR   6  -2.817  -6.784   0.745
   47    HB   THR   6           HB       THR   6  -4.056  -7.044   2.836
   48    HG1  THR   6           HG1      THR   6  -4.791  -8.347   1.196
   49   HG21  THR   6          HG21      THR   6  -4.893  -4.776   3.128
   50   HG22  THR   6          HG22      THR   6  -6.226  -5.927   3.155
   51   HG23  THR   6          HG23      THR   6  -5.927  -4.959   1.712
   52    H    LYS   7           HN       LYS   7  -3.834  -6.984  -1.172
   53    HA   LYS   7           HA       LYS   7  -4.227  -4.574  -2.649
   54    HB2  LYS   7           HB2      LYS   7  -4.798  -7.421  -3.487
   55    HB3  LYS   7           HB1      LYS   7  -4.622  -6.037  -4.553
   56    HG2  LYS   7           HG2      LYS   7  -2.464  -7.227  -2.825
   57    HG3  LYS   7           HG1      LYS   7  -2.627  -7.420  -4.571
   58    HD2  LYS   7           HD2      LYS   7  -2.360  -4.981  -4.833
   59    HD3  LYS   7           HD1      LYS   7  -2.130  -4.835  -3.091
   60    HE2  LYS   7           HE2      LYS   7   0.013  -4.841  -4.269
   61    HE3  LYS   7           HE1      LYS   7  -0.147  -6.249  -3.221
   62    HZ1  LYS   7           HZ1      LYS   7   0.766  -6.873  -5.349
   63    HZ2  LYS   7           HZ2      LYS   7  -0.552  -6.204  -6.163
   64    HZ3  LYS   7           HZ3      LYS   7  -0.768  -7.558  -5.174
   65    HA   PRO   8           HA       PRO   8  -8.565  -4.257  -1.801
   66    HB2  PRO   8           HB2      PRO   8  -9.097  -2.162  -3.425
   67    HB3  PRO   8           HB1      PRO   8  -8.218  -1.975  -1.895
   68    HG2  PRO   8           HG2      PRO   8  -7.173  -2.062  -4.670
   69    HG3  PRO   8           HG1      PRO   8  -6.657  -1.064  -3.299
   70    HD2  PRO   8           HD2      PRO   8  -5.345  -3.323  -4.125
   71    HD3  PRO   8           HD1      PRO   8  -5.281  -2.681  -2.474
   72    H    GLY   9           HN       GLY   9  -9.182  -6.243  -2.744
   73    HA2  GLY   9           HA2      GLY   9  -9.909  -6.173  -5.579
   74    HA3  GLY   9           HA1      GLY   9  -9.878  -7.602  -4.562
   75    H    ASP  10           HN       ASP  10 -11.464  -7.599  -2.774
   76    HA   ASP  10           HA       ASP  10 -14.052  -6.674  -3.741
   77    HB2  ASP  10           HB2      ASP  10 -13.941  -9.003  -3.056
   78    HB3  ASP  10           HB1      ASP  10 -13.320  -8.537  -1.475
   79    H    ASN  11           HN       ASN  11 -11.699  -5.988  -1.386
   80    HA   ASN  11           HA       ASN  11 -13.511  -4.406   0.267
   81    HB2  ASN  11           HB2      ASN  11 -10.565  -5.019   0.596
   82    HB3  ASN  11           HB1      ASN  11 -11.540  -4.107   1.738
   83   HD21  ASN  11          HD21      ASN  11 -13.881  -5.832   1.360
   84   HD22  ASN  11          HD22      ASN  11 -13.515  -7.298   2.197
   85    H    ALA  12           HN       ALA  12 -12.720  -3.737  -2.516
   86    HA   ALA  12           HA       ALA  12 -10.828  -1.596  -2.418
   87    HB1  ALA  12           HB1      ALA  12 -11.113  -3.029  -4.384
   88    HB2  ALA  12           HB2      ALA  12 -11.339  -1.322  -4.771
   89    HB3  ALA  12           HB3      ALA  12 -12.739  -2.381  -4.603
   90    H    THR  13           HN       THR  13 -13.368  -1.383  -0.808
   91    HA   THR  13           HA       THR  13 -15.012   0.636  -1.893
   92    HB   THR  13           HB       THR  13 -15.570   1.073   0.566
   93    HG1  THR  13           HG1      THR  13 -14.795  -0.584   1.993
   94   HG21  THR  13          HG21      THR  13 -16.806  -1.032   0.797
   95   HG22  THR  13          HG22      THR  13 -15.842  -1.737  -0.501
   96   HG23  THR  13          HG23      THR  13 -16.925  -0.386  -0.839
   97    HA   PRO  14           HA       PRO  14 -12.614   4.343  -1.703
   98    HB2  PRO  14           HB2      PRO  14 -14.944   5.522  -0.252
   99    HB3  PRO  14           HB1      PRO  14 -14.111   6.103  -1.707
  100    HG2  PRO  14           HG2      PRO  14 -16.486   4.955  -1.881
  101    HG3  PRO  14           HG1      PRO  14 -15.229   4.661  -3.100
  102    HD2  PRO  14           HD2      PRO  14 -16.189   2.884  -0.918
  103    HD3  PRO  14           HD1      PRO  14 -15.608   2.471  -2.543
  104    H    GLU  15           HN       GLU  15 -14.306   3.282   1.186
  105    HA   GLU  15           HA       GLU  15 -12.975   4.851   3.081
  106    HB2  GLU  15           HB2      GLU  15 -14.141   2.092   3.393
  107    HB3  GLU  15           HB1      GLU  15 -13.706   3.163   4.707
  108    HG2  GLU  15           HG2      GLU  15 -15.991   3.428   4.545
  109    HG3  GLU  15           HG1      GLU  15 -15.368   4.806   3.646
  110    H    LYS  16           HN       LYS  16 -12.234   1.635   1.791
  111    HA   LYS  16           HA       LYS  16  -9.861   1.476   3.470
  112    HB2  LYS  16           HB2      LYS  16 -11.439  -0.480   3.034
  113    HB3  LYS  16           HB1      LYS  16 -10.743  -0.546   1.424
  114    HG2  LYS  16           HG2      LYS  16  -8.535  -0.917   2.368
  115    HG3  LYS  16           HG1      LYS  16  -9.202  -0.808   3.996
  116    HD2  LYS  16           HD2      LYS  16 -10.667  -2.751   3.441
  117    HD3  LYS  16           HD1      LYS  16  -9.795  -2.903   1.915
  118    HE2  LYS  16           HE2      LYS  16  -8.921  -4.438   3.612
  119    HE3  LYS  16           HE1      LYS  16  -7.711  -3.251   3.122
  120    HZ1  LYS  16           HZ1      LYS  16  -8.087  -2.016   5.107
  121    HZ2  LYS  16           HZ2      LYS  16  -7.838  -3.628   5.552
  122    HZ3  LYS  16           HZ3      LYS  16  -9.401  -2.988   5.545
  123    H    LEU  17           HN       LEU  17 -10.746   1.907   0.113
  124    HA   LEU  17           HA       LEU  17  -8.293   1.335  -1.069
  125    HB2  LEU  17           HB2      LEU  17 -10.409   1.591  -2.290
  126    HB3  LEU  17           HB1      LEU  17 -10.399   3.307  -1.946
  127    HG   LEU  17           HG       LEU  17  -8.324   3.530  -3.297
  128   HD11  LEU  17          HD11      LEU  17  -7.850   1.621  -4.872
  129   HD12  LEU  17          HD12      LEU  17  -8.814   0.608  -3.798
  130   HD13  LEU  17          HD13      LEU  17  -7.346   1.382  -3.203
  131   HD21  LEU  17          HD21      LEU  17  -9.436   3.263  -5.459
  132   HD22  LEU  17          HD22      LEU  17 -10.501   3.997  -4.259
  133   HD23  LEU  17          HD23      LEU  17 -10.692   2.297  -4.687
  134    H    ALA  18           HN       ALA  18  -9.521   4.356   0.300
  135    HA   ALA  18           HA       ALA  18  -7.331   5.968  -0.471
  136    HB1  ALA  18           HB1      ALA  18  -9.167   6.308   1.896
  137    HB2  ALA  18           HB2      ALA  18  -9.487   6.887   0.262
  138    HB3  ALA  18           HB3      ALA  18  -8.139   7.552   1.187
  139    H    LYS  19           HN       LYS  19  -7.950   3.948   2.352
  140    HA   LYS  19           HA       LYS  19  -5.641   4.672   3.813
  141    HB2  LYS  19           HB2      LYS  19  -7.489   3.485   4.872
  142    HB3  LYS  19           HB1      LYS  19  -7.237   2.101   3.820
  143    HG2  LYS  19           HG2      LYS  19  -6.337   1.638   6.002
  144    HG3  LYS  19           HG1      LYS  19  -5.019   1.760   4.836
  145    HD2  LYS  19           HD2      LYS  19  -4.640   4.092   5.575
  146    HD3  LYS  19           HD1      LYS  19  -5.892   3.880   6.799
  147    HE2  LYS  19           HE2      LYS  19  -3.735   3.563   7.817
  148    HE3  LYS  19           HE1      LYS  19  -4.577   2.016   7.759
  149    HZ1  LYS  19           HZ1      LYS  19  -2.470   2.915   5.865
  150    HZ2  LYS  19           HZ2      LYS  19  -3.278   1.429   5.803
  151    HZ3  LYS  19           HZ3      LYS  19  -2.266   1.785   7.108
  152    H    0A1  20           HN       0A1  20  -6.302   2.162   1.427
  153    HA   0A1  20           HA       0A1  20  -3.795   0.905   1.432
  154   HBC1  0A1  20           HB1      0A1  20  -5.875   1.241  -0.736
  155   HBC2  0A1  20           HB2      0A1  20  -5.676  -0.131   0.344
  156    HD1  0A1  20           HD1      0A1  20  -5.037   1.082  -2.878
  157    HD2  0A1  20           HD2      0A1  20  -3.334  -1.346   0.163
  158    HE1  0A1  20           HE1      0A1  20  -3.646  -0.032  -4.562
  159    HE2  0A1  20           HE2      0A1  20  -1.930  -2.477  -1.509
  160   HMC1  0A1  20           HM1      0A1  20  -2.392  -2.973  -5.831
  161   HMC2  0A1  20           HM2      0A1  20  -2.222  -1.223  -5.987
  162   HMC3  0A1  20           HM3      0A1  20  -3.644  -1.896  -5.199
  163    H    GLN  21           HN       GLN  21  -5.043   3.589  -0.527
  164    HA   GLN  21           HA       GLN  21  -2.732   4.014  -2.065
  165    HB2  GLN  21           HB2      GLN  21  -4.905   5.925  -1.209
  166    HB3  GLN  21           HB1      GLN  21  -3.672   6.313  -2.396
  167    HG2  GLN  21           HG2      GLN  21  -5.731   4.137  -2.611
  168    HG3  GLN  21           HG1      GLN  21  -5.742   5.675  -3.470
  169   HE21  GLN  21          HE21      GLN  21  -5.733   2.951  -4.499
  170   HE22  GLN  21          HE22      GLN  21  -4.342   2.825  -5.518
  171    H    ALA  22           HN       ALA  22  -3.815   5.500   0.963
  172    HA   ALA  22           HA       ALA  22  -1.624   7.254   1.239
  173    HB1  ALA  22           HB1      ALA  22  -2.346   7.512   3.549
  174    HB2  ALA  22           HB2      ALA  22  -3.381   6.092   3.396
  175    HB3  ALA  22           HB3      ALA  22  -3.726   7.542   2.453
  176    H    ASP  23           HN       ASP  23  -2.118   3.914   2.185
  177    HA   ASP  23           HA       ASP  23   0.228   3.744   3.810
  178    HB2  ASP  23           HB2      ASP  23  -1.810   2.227   3.951
  179    HB3  ASP  23           HB1      ASP  23  -1.213   1.438   2.496
  180    H    LEU  24           HN       LEU  24  -0.511   3.279   0.428
  181    HA   LEU  24           HA       LEU  24   1.868   1.991  -0.339
  182    HB2  LEU  24           HB2      LEU  24   0.000   3.791  -1.855
  183    HB3  LEU  24           HB1      LEU  24   1.410   3.053  -2.593
  184    HG   LEU  24           HG       LEU  24  -0.888   1.538  -1.355
  185   HD11  LEU  24          HD11      LEU  24  -1.443   0.948  -3.652
  186   HD12  LEU  24          HD12      LEU  24  -0.138   1.977  -4.237
  187   HD13  LEU  24          HD13      LEU  24  -1.519   2.693  -3.409
  188   HD21  LEU  24          HD21      LEU  24   1.550   0.615  -2.876
  189   HD22  LEU  24          HD22      LEU  24   0.184  -0.409  -2.434
  190   HD23  LEU  24          HD23      LEU  24   1.191   0.307  -1.176
  191    H    ALA  25           HN       ALA  25   1.109   5.349   0.289
  192    HA   ALA  25           HA       ALA  25   3.427   6.502  -0.803
  193    HB1  ALA  25           HB1      ALA  25   1.832   7.424   1.584
  194    HB2  ALA  25           HB2      ALA  25   1.490   7.823  -0.098
  195    HB3  ALA  25           HB3      ALA  25   2.973   8.400   0.659
  196    H    LYS  26           HN       LYS  26   2.831   4.732   2.071
  197    HA   LYS  26           HA       LYS  26   5.402   5.331   3.274
  198    HB2  LYS  26           HB2      LYS  26   3.323   3.288   4.078
  199    HB3  LYS  26           HB1      LYS  26   4.657   3.871   5.060
  200    HG2  LYS  26           HG2      LYS  26   3.667   6.054   5.208
  201    HG3  LYS  26           HG1      LYS  26   2.388   5.588   4.085
  202    HD2  LYS  26           HD2      LYS  26   1.574   3.933   5.677
  203    HD3  LYS  26           HD1      LYS  26   2.877   4.346   6.792
  204    HE2  LYS  26           HE2      LYS  26   0.651   6.163   5.877
  205    HE3  LYS  26           HE1      LYS  26   0.812   5.423   7.467
  206    HZ1  LYS  26           HZ1      LYS  26   1.559   7.670   7.583
  207    HZ2  LYS  26           HZ2      LYS  26   2.601   7.462   6.270
  208    HZ3  LYS  26           HZ3      LYS  26   2.914   6.668   7.730
  209    H    0A1  27           HN       0A1  27   3.682   2.619   1.818
  210    HA   0A1  27           HA       0A1  27   5.672   0.675   2.109
  211   HBC1  0A1  27           HB1      0A1  27   3.493   0.888   0.023
  212   HBC2  0A1  27           HB2      0A1  27   3.348   0.119   1.601
  213    HD1  0A1  27           HD1      0A1  27   4.863  -1.867   2.082
  214    HD2  0A1  27           HD2      0A1  27   4.208  -0.360  -1.835
  215    HE1  0A1  27           HE1      0A1  27   5.650  -3.998   1.143
  216    HE2  0A1  27           HE2      0A1  27   4.982  -2.480  -2.788
  217   HMC1  0A1  27           HM1      0A1  27   6.263  -3.775  -3.231
  218   HMC2  0A1  27           HM2      0A1  27   4.675  -4.535  -3.109
  219   HMC3  0A1  27           HM3      0A1  27   6.116  -5.539  -3.192
  220    H    GLN  28           HN       GLN  28   4.858   2.644  -0.749
  221    HA   GLN  28           HA       GLN  28   6.828   1.502  -2.408
  222    HB2  GLN  28           HB2      GLN  28   5.436   4.178  -2.615
  223    HB3  GLN  28           HB1      GLN  28   6.372   3.425  -3.900
  224    HG2  GLN  28           HG2      GLN  28   4.817   1.628  -4.083
  225    HG3  GLN  28           HG1      GLN  28   3.960   2.152  -2.635
  226   HE21  GLN  28          HE21      GLN  28   2.947   1.712  -5.313
  227   HE22  GLN  28          HE22      GLN  28   2.245   3.209  -5.819
  228    H    LYS  29           HN       LYS  29   6.914   4.226  -0.196
  229    HA   LYS  29           HA       LYS  29   9.368   5.311  -1.035
  230    HB2  LYS  29           HB2      LYS  29   7.867   6.585   0.352
  231    HB3  LYS  29           HB1      LYS  29   7.929   5.369   1.618
  232    HG2  LYS  29           HG2      LYS  29   9.261   7.282   2.211
  233    HG3  LYS  29           HG1      LYS  29  10.281   5.865   1.977
  234    HD2  LYS  29           HD2      LYS  29  10.840   6.663  -0.282
  235    HD3  LYS  29           HD1      LYS  29   9.852   8.099  -0.006
  236    HE2  LYS  29           HE2      LYS  29  11.303   8.745   1.849
  237    HE3  LYS  29           HE1      LYS  29  12.283   7.302   1.593
  238    HZ1  LYS  29           HZ1      LYS  29  13.269   9.276   0.590
  239    HZ2  LYS  29           HZ2      LYS  29  11.903   9.484  -0.384
  240    HZ3  LYS  29           HZ3      LYS  29  12.881   8.121  -0.581
  241    H    ASP  30           HN       ASP  30   8.572   3.120   1.660
  242    HA   ASP  30           HA       ASP  30  11.255   2.612   2.401
  243    HB2  ASP  30           HB2      ASP  30   9.153   2.187   3.779
  244    HB3  ASP  30           HB1      ASP  30   8.941   0.720   2.829
  245    H    LEU  31           HN       LEU  31   9.103   1.201   0.068
  246    HA   LEU  31           HA       LEU  31  10.480  -1.162  -0.527
  247    HB2  LEU  31           HB2      LEU  31   8.171  -0.565  -1.263
  248    HB3  LEU  31           HB1      LEU  31   8.866   0.575  -2.395
  249    HG   LEU  31           HG       LEU  31  10.069  -1.412  -3.437
  250   HD11  LEU  31          HD11      LEU  31   8.100  -2.854  -1.681
  251   HD12  LEU  31          HD12      LEU  31   9.855  -3.038  -1.708
  252   HD13  LEU  31          HD13      LEU  31   8.890  -3.581  -3.079
  253   HD21  LEU  31          HD21      LEU  31   8.102  -2.050  -4.736
  254   HD22  LEU  31          HD22      LEU  31   8.171  -0.307  -4.479
  255   HD23  LEU  31          HD23      LEU  31   7.060  -1.296  -3.530
  256    H    ALA  32           HN       ALA  32  10.916   2.145  -1.613
  257    HA   ALA  32           HA       ALA  32  12.720   1.638  -3.721
  258    HB1  ALA  32           HB1      ALA  32  12.502   4.096  -1.986
  259    HB2  ALA  32           HB2      ALA  32  11.563   3.778  -3.443
  260    HB3  ALA  32           HB3      ALA  32  13.310   3.995  -3.550
  261    H    ASP  33           HN       ASP  33  13.137   1.896  -0.260
  262    HA   ASP  33           HA       ASP  33  15.990   2.075  -0.314
  263    HB2  ASP  33           HB2      ASP  33  14.680   2.823   1.635
  264    HB3  ASP  33           HB1      ASP  33  14.150   1.167   1.915
  265    H    0A1  34           HN       0A1  34  13.673  -0.483  -0.486
  266    HA   0A1  34           HA       0A1  34  15.497  -2.585   0.190
  267   HBC1  0A1  34           HB1      0A1  34  12.785  -2.680  -1.123
  268   HBC2  0A1  34           HB2      0A1  34  13.119  -2.893   0.590
  269    HD1  0A1  34           HD1      0A1  34  12.344  -4.612  -2.302
  270    HD2  0A1  34           HD2      0A1  34  15.010  -4.796   1.007
  271    HE1  0A1  34           HE1      0A1  34  12.625  -7.024  -2.671
  272    HE2  0A1  34           HE2      0A1  34  15.296  -7.207   0.657
  273   HMC1  0A1  34           HM1      0A1  34  12.830 -10.208  -1.376
  274   HMC2  0A1  34           HM2      0A1  34  13.120  -9.314  -2.871
  275   HMC3  0A1  34           HM3      0A1  34  12.138  -8.601  -1.598
  276    HN1  NH2  35           HN1      NH2  35  16.700  -2.687  -0.987
  277    HN2  NH2  35           HN2      NH2  35  17.534  -3.022  -2.462
  Start of MODEL   15
    1    H1   ACE   0           HA1      ACE   0  13.578  -7.875   3.669
    2    H2   ACE   0           HA2      ACE   0  14.911  -7.085   2.830
    3    H3   ACE   0           HA3      ACE   0  13.811  -8.110   1.910
    4    HA   PRO   1           HA       PRO   1  11.572  -4.491   0.831
    5    HB2  PRO   1           HB2      PRO   1   9.124  -5.690   0.380
    6    HB3  PRO   1           HB1      PRO   1  10.449  -5.635  -0.790
    7    HG2  PRO   1           HG2      PRO   1   9.586  -7.847   0.977
    8    HG3  PRO   1           HG1      PRO   1  10.253  -7.902  -0.665
    9    HD2  PRO   1           HD2      PRO   1  11.712  -8.506   1.541
   10    HD3  PRO   1           HD1      PRO   1  12.420  -7.816   0.067
   11    HA   PRO   2           HA       PRO   2   9.462  -3.106   4.437
   12    HB2  PRO   2           HB2      PRO   2   7.800  -1.239   3.331
   13    HB3  PRO   2           HB1      PRO   2   9.543  -0.989   3.539
   14    HG2  PRO   2           HG2      PRO   2   8.031  -1.769   1.100
   15    HG3  PRO   2           HG1      PRO   2   9.397  -0.651   1.274
   16    HD2  PRO   2           HD2      PRO   2   9.692  -3.170   0.352
   17    HD3  PRO   2           HD1      PRO   2  10.953  -2.333   1.274
   18    H    THR   3           HN       THR   3   7.196  -2.616   5.248
   19    HA   THR   3           HA       THR   3   5.597  -4.909   5.001
   20    HB   THR   3           HB       THR   3   3.889  -3.427   6.249
   21    HG1  THR   3           HG1      THR   3   6.194  -1.757   6.448
   22   HG21  THR   3          HG21      THR   3   6.624  -3.900   7.429
   23   HG22  THR   3          HG22      THR   3   5.311  -5.076   7.356
   24   HG23  THR   3          HG23      THR   3   5.141  -3.625   8.345
   25    H    LYS   4           HN       LYS   4   4.514  -5.423   3.193
   26    HA   LYS   4           HA       LYS   4   3.351  -3.307   1.572
   27    HB2  LYS   4           HB2      LYS   4   2.985  -5.049  -0.094
   28    HB3  LYS   4           HB1      LYS   4   4.662  -4.956   0.408
   29    HG2  LYS   4           HG2      LYS   4   4.332  -6.913   1.836
   30    HG3  LYS   4           HG1      LYS   4   2.651  -7.010   1.293
   31    HD2  LYS   4           HD2      LYS   4   3.525  -7.101  -1.043
   32    HD3  LYS   4           HD1      LYS   4   5.141  -7.289  -0.365
   33    HE2  LYS   4           HE2      LYS   4   4.402  -9.319   0.802
   34    HE3  LYS   4           HE1      LYS   4   2.807  -9.145   0.075
   35    HZ1  LYS   4           HZ1      LYS   4   5.342  -9.531  -1.418
   36    HZ2  LYS   4           HZ2      LYS   4   3.803  -9.392  -2.105
   37    HZ3  LYS   4           HZ3      LYS   4   4.179 -10.725  -1.137
   38    HA   PRO   5           HA       PRO   5  -0.641  -4.093   3.224
   39    HB2  PRO   5           HB2      PRO   5  -2.075  -2.621   1.397
   40    HB3  PRO   5           HB1      PRO   5  -1.147  -1.924   2.733
   41    HG2  PRO   5           HG2      PRO   5  -0.618  -1.802  -0.103
   42    HG3  PRO   5           HG1      PRO   5   0.150  -0.911   1.219
   43    HD2  PRO   5           HD2      PRO   5   1.134  -3.210  -0.225
   44    HD3  PRO   5           HD1      PRO   5   1.970  -2.198   0.964
   45    H    THR   6           HN       THR   6  -2.952  -4.610   2.409
   46    HA   THR   6           HA       THR   6  -2.748  -6.876   0.580
   47    HB   THR   6           HB       THR   6  -3.866  -7.249   2.743
   48    HG1  THR   6           HG1      THR   6  -4.557  -8.412   0.832
   49   HG21  THR   6          HG21      THR   6  -4.806  -5.024   3.099
   50   HG22  THR   6          HG22      THR   6  -6.066  -6.254   3.194
   51   HG23  THR   6          HG23      THR   6  -5.910  -5.262   1.745
   52    H    LYS   7           HN       LYS   7  -4.180  -7.122  -1.214
   53    HA   LYS   7           HA       LYS   7  -4.663  -4.602  -2.539
   54    HB2  LYS   7           HB2      LYS   7  -5.118  -7.420  -3.528
   55    HB3  LYS   7           HB1      LYS   7  -5.199  -5.964  -4.508
   56    HG2  LYS   7           HG2      LYS   7  -2.779  -7.194  -3.221
   57    HG3  LYS   7           HG1      LYS   7  -3.103  -6.958  -4.939
   58    HD2  LYS   7           HD2      LYS   7  -3.067  -4.497  -4.532
   59    HD3  LYS   7           HD1      LYS   7  -2.549  -4.831  -2.879
   60    HE2  LYS   7           HE2      LYS   7  -0.604  -6.086  -3.838
   61    HE3  LYS   7           HE1      LYS   7  -1.088  -5.499  -5.428
   62    HZ1  LYS   7           HZ1      LYS   7   0.454  -3.944  -4.782
   63    HZ2  LYS   7           HZ2      LYS   7   0.017  -4.000  -3.154
   64    HZ3  LYS   7           HZ3      LYS   7  -0.979  -3.195  -4.265
   65    HA   PRO   8           HA       PRO   8  -8.983  -4.507  -1.414
   66    HB2  PRO   8           HB2      PRO   8  -9.296  -2.411  -3.409
   67    HB3  PRO   8           HB1      PRO   8  -9.388  -2.291  -1.644
   68    HG2  PRO   8           HG2      PRO   8  -7.393  -1.193  -3.090
   69    HG3  PRO   8           HG1      PRO   8  -7.195  -1.761  -1.421
   70    HD2  PRO   8           HD2      PRO   8  -6.380  -3.080  -3.972
   71    HD3  PRO   8           HD1      PRO   8  -5.538  -3.010  -2.409
   72    H    GLY   9           HN       GLY   9  -9.939  -6.317  -2.213
   73    HA2  GLY   9           HA2      GLY   9 -10.501  -6.483  -5.078
   74    HA3  GLY   9           HA1      GLY   9 -10.757  -7.758  -3.900
   75    H    ASP  10           HN       ASP  10 -12.436  -7.305  -2.266
   76    HA   ASP  10           HA       ASP  10 -14.784  -6.098  -3.524
   77    HB2  ASP  10           HB2      ASP  10 -15.068  -8.362  -2.654
   78    HB3  ASP  10           HB1      ASP  10 -14.519  -7.844  -1.064
   79    H    ASN  11           HN       ASN  11 -12.440  -5.522  -1.175
   80    HA   ASN  11           HA       ASN  11 -14.010  -3.525   0.261
   81    HB2  ASN  11           HB2      ASN  11 -11.169  -4.498   0.658
   82    HB3  ASN  11           HB1      ASN  11 -11.972  -3.305   1.673
   83   HD21  ASN  11          HD21      ASN  11 -13.593  -3.967   3.082
   84   HD22  ASN  11          HD22      ASN  11 -13.825  -5.630   3.497
   85    H    ALA  12           HN       ALA  12 -13.155  -3.349  -2.587
   86    HA   ALA  12           HA       ALA  12 -11.010  -1.449  -2.718
   87    HB1  ALA  12           HB1      ALA  12 -12.905  -2.394  -4.857
   88    HB2  ALA  12           HB2      ALA  12 -11.345  -3.116  -4.462
   89    HB3  ALA  12           HB3      ALA  12 -11.419  -1.478  -5.118
   90    H    THR  13           HN       THR  13 -13.781  -0.896  -1.437
   91    HA   THR  13           HA       THR  13 -14.848   1.335  -2.819
   92    HB   THR  13           HB       THR  13 -15.851   1.894  -0.562
   93    HG1  THR  13           HG1      THR  13 -15.598   0.270   1.054
   94   HG21  THR  13          HG21      THR  13 -16.237  -0.913  -1.601
   95   HG22  THR  13          HG22      THR  13 -17.057   0.536  -2.182
   96   HG23  THR  13          HG23      THR  13 -17.353  -0.048  -0.546
   97    HA   PRO  14           HA       PRO  14 -12.039   4.651  -2.085
   98    HB2  PRO  14           HB2      PRO  14 -14.334   6.122  -0.868
   99    HB3  PRO  14           HB1      PRO  14 -13.237   6.617  -2.172
  100    HG2  PRO  14           HG2      PRO  14 -15.712   5.853  -2.705
  101    HG3  PRO  14           HG1      PRO  14 -14.361   5.424  -3.774
  102    HD2  PRO  14           HD2      PRO  14 -15.858   3.719  -1.854
  103    HD3  PRO  14           HD1      PRO  14 -15.109   3.294  -3.405
  104    H    GLU  15           HN       GLU  15 -14.030   3.490   0.522
  105    HA   GLU  15           HA       GLU  15 -12.887   4.895   2.663
  106    HB2  GLU  15           HB2      GLU  15 -14.172   2.177   2.545
  107    HB3  GLU  15           HB1      GLU  15 -13.743   2.993   4.037
  108    HG2  GLU  15           HG2      GLU  15 -15.256   4.817   3.488
  109    HG3  GLU  15           HG1      GLU  15 -15.675   4.015   1.974
  110    H    LYS  16           HN       LYS  16 -12.246   1.507   1.692
  111    HA   LYS  16           HA       LYS  16  -9.870   1.492   3.340
  112    HB2  LYS  16           HB2      LYS  16 -11.425  -0.480   3.077
  113    HB3  LYS  16           HB1      LYS  16 -10.786  -0.674   1.455
  114    HG2  LYS  16           HG2      LYS  16  -8.549  -1.002   2.343
  115    HG3  LYS  16           HG1      LYS  16  -9.152  -0.766   3.983
  116    HD2  LYS  16           HD2      LYS  16 -10.577  -2.746   3.733
  117    HD3  LYS  16           HD1      LYS  16  -9.949  -2.982   2.099
  118    HE2  LYS  16           HE2      LYS  16  -7.702  -3.277   2.990
  119    HE3  LYS  16           HE1      LYS  16  -8.301  -2.998   4.625
  120    HZ1  LYS  16           HZ1      LYS  16  -9.671  -4.978   4.415
  121    HZ2  LYS  16           HZ2      LYS  16  -8.041  -5.347   4.181
  122    HZ3  LYS  16           HZ3      LYS  16  -9.081  -5.248   2.855
  123    H    LEU  17           HN       LEU  17 -10.702   1.825  -0.003
  124    HA   LEU  17           HA       LEU  17  -8.249   1.222  -1.181
  125    HB2  LEU  17           HB2      LEU  17 -10.335   1.555  -2.425
  126    HB3  LEU  17           HB1      LEU  17 -10.304   3.259  -2.027
  127    HG   LEU  17           HG       LEU  17  -8.205   3.488  -3.343
  128   HD11  LEU  17          HD11      LEU  17  -7.742   1.621  -4.969
  129   HD12  LEU  17          HD12      LEU  17  -8.762   0.594  -3.960
  130   HD13  LEU  17          HD13      LEU  17  -7.287   1.302  -3.300
  131   HD21  LEU  17          HD21      LEU  17 -10.562   2.336  -4.822
  132   HD22  LEU  17          HD22      LEU  17  -9.299   3.355  -5.513
  133   HD23  LEU  17          HD23      LEU  17 -10.392   4.008  -4.293
  134    H    ALA  18           HN       ALA  18  -9.433   4.264   0.210
  135    HA   ALA  18           HA       ALA  18  -7.133   5.794  -0.448
  136    HB1  ALA  18           HB1      ALA  18  -9.118   6.217   1.788
  137    HB2  ALA  18           HB2      ALA  18  -9.270   6.835   0.143
  138    HB3  ALA  18           HB3      ALA  18  -7.966   7.408   1.185
  139    H    LYS  19           HN       LYS  19  -8.010   3.788   2.318
  140    HA   LYS  19           HA       LYS  19  -5.795   4.424   3.952
  141    HB2  LYS  19           HB2      LYS  19  -7.825   3.218   4.738
  142    HB3  LYS  19           HB1      LYS  19  -7.330   1.819   3.798
  143    HG2  LYS  19           HG2      LYS  19  -5.279   1.667   5.157
  144    HG3  LYS  19           HG1      LYS  19  -5.856   3.019   6.133
  145    HD2  LYS  19           HD2      LYS  19  -7.872   1.695   6.697
  146    HD3  LYS  19           HD1      LYS  19  -7.188   0.332   5.809
  147    HE2  LYS  19           HE2      LYS  19  -5.951   1.676   8.211
  148    HE3  LYS  19           HE1      LYS  19  -6.802   0.133   8.220
  149    HZ1  LYS  19           HZ1      LYS  19  -4.400  -0.151   8.164
  150    HZ2  LYS  19           HZ2      LYS  19  -4.310   0.705   6.710
  151    HZ3  LYS  19           HZ3      LYS  19  -5.116  -0.778   6.767
  152    H    0A1  20           HN       0A1  20  -6.355   1.998   1.477
  153    HA   0A1  20           HA       0A1  20  -3.894   0.662   1.575
  154   HBC1  0A1  20           HB1      0A1  20  -5.872   1.134  -0.663
  155   HBC2  0A1  20           HB2      0A1  20  -5.759  -0.273   0.382
  156    HD1  0A1  20           HD1      0A1  20  -5.025   0.958  -2.791
  157    HD2  0A1  20           HD2      0A1  20  -3.414  -1.536   0.249
  158    HE1  0A1  20           HE1      0A1  20  -3.654  -0.177  -4.468
  159    HE2  0A1  20           HE2      0A1  20  -2.024  -2.686  -1.422
  160   HMC1  0A1  20           HM1      0A1  20  -2.132  -0.670  -5.399
  161   HMC2  0A1  20           HM2      0A1  20  -3.277  -2.003  -5.564
  162   HMC3  0A1  20           HM3      0A1  20  -1.594  -2.237  -6.014
  163    H    GLN  21           HN       GLN  21  -4.951   3.481  -0.297
  164    HA   GLN  21           HA       GLN  21  -2.548   3.916  -1.693
  165    HB2  GLN  21           HB2      GLN  21  -4.680   5.867  -0.814
  166    HB3  GLN  21           HB1      GLN  21  -3.390   6.255  -1.940
  167    HG2  GLN  21           HG2      GLN  21  -5.525   4.178  -2.332
  168    HG3  GLN  21           HG1      GLN  21  -5.457   5.760  -3.104
  169   HE21  GLN  21          HE21      GLN  21  -5.491   3.073  -4.266
  170   HE22  GLN  21          HE22      GLN  21  -4.081   2.970  -5.258
  171    H    ALA  22           HN       ALA  22  -3.726   5.159   1.396
  172    HA   ALA  22           HA       ALA  22  -1.525   6.794   2.000
  173    HB1  ALA  22           HB1      ALA  22  -2.308   6.689   4.316
  174    HB2  ALA  22           HB2      ALA  22  -3.374   5.348   3.895
  175    HB3  ALA  22           HB3      ALA  22  -3.644   6.944   3.196
  176    H    ASP  23           HN       ASP  23  -2.111   3.360   2.537
  177    HA   ASP  23           HA       ASP  23   0.194   2.908   4.137
  178    HB2  ASP  23           HB2      ASP  23  -1.839   1.379   3.895
  179    HB3  ASP  23           HB1      ASP  23  -1.128   0.847   2.374
  180    H    LEU  24           HN       LEU  24  -0.478   2.787   0.693
  181    HA   LEU  24           HA       LEU  24   1.999   1.780  -0.167
  182    HB2  LEU  24           HB2      LEU  24   0.026   3.594  -1.536
  183    HB3  LEU  24           HB1      LEU  24   1.438   2.926  -2.331
  184    HG   LEU  24           HG       LEU  24  -0.854   1.336  -1.178
  185   HD11  LEU  24          HD11      LEU  24  -1.351   0.808  -3.501
  186   HD12  LEU  24          HD12      LEU  24  -0.028   1.848  -4.028
  187   HD13  LEU  24          HD13      LEU  24  -1.430   2.547  -3.218
  188   HD21  LEU  24          HD21      LEU  24   1.625   0.453  -2.651
  189   HD22  LEU  24          HD22      LEU  24   0.246  -0.579  -2.277
  190   HD23  LEU  24          HD23      LEU  24   1.216   0.102  -0.972
  191    H    ALA  25           HN       ALA  25   1.001   4.972   0.835
  192    HA   ALA  25           HA       ALA  25   3.165   6.430  -0.203
  193    HB1  ALA  25           HB1      ALA  25   1.604   6.969   2.318
  194    HB2  ALA  25           HB2      ALA  25   1.150   7.495   0.697
  195    HB3  ALA  25           HB3      ALA  25   2.612   8.129   1.453
  196    H    LYS  26           HN       LYS  26   2.865   4.334   2.512
  197    HA   LYS  26           HA       LYS  26   5.466   5.052   3.588
  198    HB2  LYS  26           HB2      LYS  26   3.546   2.856   4.390
  199    HB3  LYS  26           HB1      LYS  26   4.994   3.317   5.266
  200    HG2  LYS  26           HG2      LYS  26   4.020   5.532   5.683
  201    HG3  LYS  26           HG1      LYS  26   2.556   5.030   4.835
  202    HD2  LYS  26           HD2      LYS  26   3.676   3.731   7.322
  203    HD3  LYS  26           HD1      LYS  26   2.321   4.859   7.280
  204    HE2  LYS  26           HE2      LYS  26   1.083   3.288   5.850
  205    HE3  LYS  26           HE1      LYS  26   2.429   2.155   5.944
  206    HZ1  LYS  26           HZ1      LYS  26   2.102   2.076   8.356
  207    HZ2  LYS  26           HZ2      LYS  26   0.735   1.549   7.517
  208    HZ3  LYS  26           HZ3      LYS  26   0.759   3.089   8.213
  209    H    0A1  27           HN       0A1  27   3.859   2.238   2.153
  210    HA   0A1  27           HA       0A1  27   6.080   0.532   2.144
  211   HBC1  0A1  27           HB1      0A1  27   3.586   0.561   0.443
  212   HBC2  0A1  27           HB2      0A1  27   3.886  -0.395   1.889
  213    HD1  0A1  27           HD1      0A1  27   3.717  -0.545  -1.568
  214    HD2  0A1  27           HD2      0A1  27   6.101  -1.933   1.667
  215    HE1  0A1  27           HE1      0A1  27   4.556  -2.358  -2.975
  216    HE2  0A1  27           HE2      0A1  27   6.951  -3.769   0.262
  217   HMC1  0A1  27           HM1      0A1  27   5.788  -3.300  -3.998
  218   HMC2  0A1  27           HM2      0A1  27   4.581  -4.424  -3.371
  219   HMC3  0A1  27           HM3      0A1  27   6.058  -5.046  -4.098
  220    H    GLN  28           HN       GLN  28   4.712   2.403  -0.583
  221    HA   GLN  28           HA       GLN  28   6.636   1.480  -2.431
  222    HB2  GLN  28           HB2      GLN  28   4.852   3.910  -2.535
  223    HB3  GLN  28           HB1      GLN  28   5.809   3.319  -3.887
  224    HG2  GLN  28           HG2      GLN  28   4.574   1.208  -3.831
  225    HG3  GLN  28           HG1      GLN  28   3.606   1.819  -2.491
  226   HE21  GLN  28          HE21      GLN  28   2.798   0.950  -5.153
  227   HE22  GLN  28          HE22      GLN  28   1.961   2.290  -5.858
  228    H    LYS  29           HN       LYS  29   6.700   4.049  -0.124
  229    HA   LYS  29           HA       LYS  29   8.707   5.649  -1.255
  230    HB2  LYS  29           HB2      LYS  29   7.236   6.267   0.665
  231    HB3  LYS  29           HB1      LYS  29   8.134   5.138   1.669
  232    HG2  LYS  29           HG2      LYS  29  10.175   6.433   1.245
  233    HG3  LYS  29           HG1      LYS  29   9.216   7.592   0.324
  234    HD2  LYS  29           HD2      LYS  29   7.857   8.033   2.323
  235    HD3  LYS  29           HD1      LYS  29   8.848   6.899   3.237
  236    HE2  LYS  29           HE2      LYS  29   9.571   9.156   3.689
  237    HE3  LYS  29           HE1      LYS  29  10.821   8.300   2.789
  238    HZ1  LYS  29           HZ1      LYS  29   8.868  10.221   1.639
  239    HZ2  LYS  29           HZ2      LYS  29  10.058   9.393   0.772
  240    HZ3  LYS  29           HZ3      LYS  29  10.504  10.528   1.939
  241    H    ASP  30           HN       ASP  30   8.913   3.177   1.288
  242    HA   ASP  30           HA       ASP  30  11.743   3.016   1.284
  243    HB2  ASP  30           HB2      ASP  30  10.270   2.334   3.177
  244    HB3  ASP  30           HB1      ASP  30   9.732   0.959   2.226
  245    H    LEU  31           HN       LEU  31   9.196   1.292  -0.380
  246    HA   LEU  31           HA       LEU  31  10.708  -0.847  -1.379
  247    HB2  LEU  31           HB2      LEU  31   8.198  -0.645  -1.233
  248    HB3  LEU  31           HB1      LEU  31   8.258   0.415  -2.612
  249    HG   LEU  31           HG       LEU  31   7.545  -1.994  -2.998
  250   HD11  LEU  31          HD11      LEU  31   9.797  -0.854  -4.625
  251   HD12  LEU  31          HD12      LEU  31   8.078  -0.505  -4.805
  252   HD13  LEU  31          HD13      LEU  31   8.688  -2.123  -5.148
  253   HD21  LEU  31          HD21      LEU  31  10.502  -2.540  -2.889
  254   HD22  LEU  31          HD22      LEU  31   9.202  -3.678  -3.231
  255   HD23  LEU  31          HD23      LEU  31   9.365  -2.990  -1.617
  256    H    ALA  32           HN       ALA  32  10.043   2.379  -2.683
  257    HA   ALA  32           HA       ALA  32  11.215   1.980  -5.221
  258    HB1  ALA  32           HB1      ALA  32  11.282   4.406  -5.387
  259    HB2  ALA  32           HB2      ALA  32  10.978   4.549  -3.656
  260    HB3  ALA  32           HB3      ALA  32   9.740   3.874  -4.717
  261    H    ASP  33           HN       ASP  33  12.543   2.736  -2.094
  262    HA   ASP  33           HA       ASP  33  15.166   3.387  -3.085
  263    HB2  ASP  33           HB2      ASP  33  14.428   4.385  -1.005
  264    HB3  ASP  33           HB1      ASP  33  14.138   2.798  -0.301
  265    H    0A1  34           HN       0A1  34  13.543   0.588  -1.727
  266    HA   0A1  34           HA       0A1  34  15.848  -1.062  -1.526
  267   HBC1  0A1  34           HB1      0A1  34  12.919  -1.759  -1.657
  268   HBC2  0A1  34           HB2      0A1  34  13.856  -1.492  -0.198
  269    HD1  0A1  34           HD1      0A1  34  12.325  -3.958  -1.894
  270    HD2  0A1  34           HD2      0A1  34  16.196  -3.058  -0.388
  271    HE1  0A1  34           HE1      0A1  34  12.831  -6.353  -1.790
  272    HE2  0A1  34           HE2      0A1  34  16.727  -5.451  -0.284
  273   HMC1  0A1  34           HM1      0A1  34  13.655  -8.790  -1.381
  274   HMC2  0A1  34           HM2      0A1  34  15.049  -8.831  -2.454
  275   HMC3  0A1  34           HM3      0A1  34  13.887  -7.527  -2.600
  276    HN1  NH2  35           HN1      NH2  35  16.599  -2.068  -2.843
  277    HN2  NH2  35           HN2      NH2  35  15.273  -1.837  -3.923
  Start of MODEL   16
    1    H1   ACE   0           HA1      ACE   0  13.633  -8.345   2.081
    2    H2   ACE   0           HA2      ACE   0  12.627  -8.534   3.514
    3    H3   ACE   0           HA3      ACE   0  13.954  -7.375   3.550
    4    HA   PRO   1           HA       PRO   1  10.462  -5.481   0.746
    5    HB2  PRO   1           HB2      PRO   1   8.171  -7.183   1.443
    6    HB3  PRO   1           HB1      PRO   1   8.714  -6.641  -0.153
    7    HG2  PRO   1           HG2      PRO   1   8.933  -9.189   0.631
    8    HG3  PRO   1           HG1      PRO   1  10.120  -8.415  -0.439
    9    HD2  PRO   1           HD2      PRO   1  10.316  -9.004   2.481
   10    HD3  PRO   1           HD1      PRO   1  11.561  -9.115   1.219
   11    HA   PRO   2           HA       PRO   2   8.851  -3.459   4.390
   12    HB2  PRO   2           HB2      PRO   2   6.974  -1.967   2.744
   13    HB3  PRO   2           HB1      PRO   2   8.442  -1.386   3.544
   14    HG2  PRO   2           HG2      PRO   2   8.188  -1.579   0.853
   15    HG3  PRO   2           HG1      PRO   2   9.736  -1.695   1.711
   16    HD2  PRO   2           HD2      PRO   2   8.043  -3.869   0.571
   17    HD3  PRO   2           HD1      PRO   2   9.811  -3.714   0.617
   18    H    THR   3           HN       THR   3   6.588  -2.823   5.280
   19    HA   THR   3           HA       THR   3   4.973  -5.111   5.431
   20    HB   THR   3           HB       THR   3   3.282  -3.475   6.448
   21    HG1  THR   3           HG1      THR   3   4.125  -1.586   5.424
   22   HG21  THR   3          HG21      THR   3   4.592  -3.244   8.506
   23   HG22  THR   3          HG22      THR   3   6.061  -3.633   7.611
   24   HG23  THR   3          HG23      THR   3   4.794  -4.845   7.796
   25    H    LYS   4           HN       LYS   4   4.247  -5.840   3.489
   26    HA   LYS   4           HA       LYS   4   3.201  -4.076   1.515
   27    HB2  LYS   4           HB2      LYS   4   2.662  -6.190   0.287
   28    HB3  LYS   4           HB1      LYS   4   4.350  -5.973   0.718
   29    HG2  LYS   4           HG2      LYS   4   3.632  -7.397   2.820
   30    HG3  LYS   4           HG1      LYS   4   2.374  -7.949   1.712
   31    HD2  LYS   4           HD2      LYS   4   5.346  -8.019   1.206
   32    HD3  LYS   4           HD1      LYS   4   4.337  -9.408   1.620
   33    HE2  LYS   4           HE2      LYS   4   4.074  -7.700  -0.855
   34    HE3  LYS   4           HE1      LYS   4   4.801  -9.303  -0.783
   35    HZ1  LYS   4           HZ1      LYS   4   1.972  -8.675  -0.144
   36    HZ2  LYS   4           HZ2      LYS   4   2.674 -10.212  -0.123
   37    HZ3  LYS   4           HZ3      LYS   4   2.519  -9.373  -1.583
   38    HA   PRO   5           HA       PRO   5  -0.904  -4.099   3.167
   39    HB2  PRO   5           HB2      PRO   5  -1.826  -2.419   1.076
   40    HB3  PRO   5           HB1      PRO   5  -1.283  -1.919   2.682
   41    HG2  PRO   5           HG2      PRO   5  -0.016  -1.349   0.272
   42    HG3  PRO   5           HG1      PRO   5   0.672  -1.164   1.893
   43    HD2  PRO   5           HD2      PRO   5   1.110  -3.306  -0.101
   44    HD3  PRO   5           HD1      PRO   5   2.191  -2.674   1.155
   45    H    THR   6           HN       THR   6  -3.116  -4.539   2.427
   46    HA   THR   6           HA       THR   6  -3.135  -6.760   0.609
   47    HB   THR   6           HB       THR   6  -4.490  -6.910   2.603
   48    HG1  THR   6           HG1      THR   6  -6.584  -7.300   1.541
   49   HG21  THR   6          HG21      THR   6  -4.971  -4.550   2.960
   50   HG22  THR   6          HG22      THR   6  -6.466  -5.485   2.940
   51   HG23  THR   6          HG23      THR   6  -6.003  -4.530   1.531
   52    H    LYS   7           HN       LYS   7  -3.958  -6.853  -1.399
   53    HA   LYS   7           HA       LYS   7  -4.352  -4.415  -2.837
   54    HB2  LYS   7           HB2      LYS   7  -4.797  -7.282  -3.704
   55    HB3  LYS   7           HB1      LYS   7  -4.757  -5.887  -4.773
   56    HG2  LYS   7           HG2      LYS   7  -2.464  -6.920  -3.116
   57    HG3  LYS   7           HG1      LYS   7  -2.661  -7.093  -4.860
   58    HD2  LYS   7           HD2      LYS   7  -2.648  -4.620  -5.044
   59    HD3  LYS   7           HD1      LYS   7  -2.296  -4.532  -3.321
   60    HE2  LYS   7           HE2      LYS   7  -0.577  -5.990  -5.317
   61    HE3  LYS   7           HE1      LYS   7  -0.296  -4.327  -4.806
   62    HZ1  LYS   7           HZ1      LYS   7  -0.014  -5.094  -2.546
   63    HZ2  LYS   7           HZ2      LYS   7   1.059  -5.903  -3.569
   64    HZ3  LYS   7           HZ3      LYS   7  -0.327  -6.692  -3.011
   65    HA   PRO   8           HA       PRO   8  -8.664  -4.146  -1.929
   66    HB2  PRO   8           HB2      PRO   8  -9.251  -2.041  -3.512
   67    HB3  PRO   8           HB1      PRO   8  -8.337  -1.870  -2.002
   68    HG2  PRO   8           HG2      PRO   8  -7.363  -1.908  -4.805
   69    HG3  PRO   8           HG1      PRO   8  -6.815  -0.928  -3.432
   70    HD2  PRO   8           HD2      PRO   8  -5.513  -3.163  -4.330
   71    HD3  PRO   8           HD1      PRO   8  -5.415  -2.553  -2.666
   72    H    GLY   9           HN       GLY   9  -9.080  -6.215  -3.006
   73    HA2  GLY   9           HA2      GLY   9 -10.270  -5.914  -5.674
   74    HA3  GLY   9           HA1      GLY   9  -9.901  -7.439  -4.888
   75    H    ASP  10           HN       ASP  10 -11.150  -7.899  -2.914
   76    HA   ASP  10           HA       ASP  10 -13.955  -7.230  -3.307
   77    HB2  ASP  10           HB2      ASP  10 -14.451  -9.126  -1.992
   78    HB3  ASP  10           HB1      ASP  10 -13.080  -9.614  -2.969
   79    H    ASN  11           HN       ASN  11 -11.540  -5.787  -1.873
   80    HA   ASN  11           HA       ASN  11 -13.124  -4.852   0.426
   81    HB2  ASN  11           HB2      ASN  11 -11.045  -4.551   1.687
   82    HB3  ASN  11           HB1      ASN  11 -11.233  -6.228   1.203
   83   HD21  ASN  11          HD21      ASN  11  -9.787  -7.133  -0.218
   84   HD22  ASN  11          HD22      ASN  11  -8.336  -6.333  -0.723
   85    H    ALA  12           HN       ALA  12 -12.799  -3.934  -2.362
   86    HA   ALA  12           HA       ALA  12 -10.946  -1.734  -2.380
   87    HB1  ALA  12           HB1      ALA  12 -12.979  -2.599  -4.413
   88    HB2  ALA  12           HB2      ALA  12 -11.294  -3.115  -4.349
   89    HB3  ALA  12           HB3      ALA  12 -11.689  -1.426  -4.673
   90    H    THR  13           HN       THR  13 -13.246  -1.565  -0.515
   91    HA   THR  13           HA       THR  13 -15.052   0.409  -1.424
   92    HB   THR  13           HB       THR  13 -15.205   0.955   1.094
   93    HG1  THR  13           HG1      THR  13 -14.167  -0.441   2.467
   94   HG21  THR  13          HG21      THR  13 -16.845  -0.426  -0.031
   95   HG22  THR  13          HG22      THR  13 -16.471  -1.113   1.549
   96   HG23  THR  13          HG23      THR  13 -15.786  -1.829   0.091
   97    HA   PRO  14           HA       PRO  14 -12.601   4.072  -1.792
   98    HB2  PRO  14           HB2      PRO  14 -14.807   5.356  -0.234
   99    HB3  PRO  14           HB1      PRO  14 -14.083   5.845  -1.779
  100    HG2  PRO  14           HG2      PRO  14 -16.460   4.694  -1.717
  101    HG3  PRO  14           HG1      PRO  14 -15.290   4.318  -2.997
  102    HD2  PRO  14           HD2      PRO  14 -16.102   2.683  -0.651
  103    HD3  PRO  14           HD1      PRO  14 -15.615   2.168  -2.277
  104    H    GLU  15           HN       GLU  15 -14.042   3.267   1.315
  105    HA   GLU  15           HA       GLU  15 -12.501   4.946   2.944
  106    HB2  GLU  15           HB2      GLU  15 -13.787   2.298   3.556
  107    HB3  GLU  15           HB1      GLU  15 -13.145   3.401   4.759
  108    HG2  GLU  15           HG2      GLU  15 -15.442   3.906   2.892
  109    HG3  GLU  15           HG1      GLU  15 -15.519   3.651   4.632
  110    H    LYS  16           HN       LYS  16 -12.024   1.558   1.971
  111    HA   LYS  16           HA       LYS  16  -9.520   1.419   3.419
  112    HB2  LYS  16           HB2      LYS  16 -11.146  -0.510   3.193
  113    HB3  LYS  16           HB1      LYS  16 -10.649  -0.629   1.516
  114    HG2  LYS  16           HG2      LYS  16  -8.370  -1.084   2.175
  115    HG3  LYS  16           HG1      LYS  16  -8.791  -0.870   3.873
  116    HD2  LYS  16           HD2      LYS  16 -10.228  -2.903   2.222
  117    HD3  LYS  16           HD1      LYS  16  -8.622  -3.264   2.851
  118    HE2  LYS  16           HE2      LYS  16 -10.207  -4.122   4.404
  119    HE3  LYS  16           HE1      LYS  16  -9.480  -2.693   5.131
  120    HZ1  LYS  16           HZ1      LYS  16 -11.440  -1.429   4.527
  121    HZ2  LYS  16           HZ2      LYS  16 -11.870  -2.765   5.463
  122    HZ3  LYS  16           HZ3      LYS  16 -12.130  -2.789   3.793
  123    H    LEU  17           HN       LEU  17 -10.645   1.785   0.138
  124    HA   LEU  17           HA       LEU  17  -8.283   1.291  -1.246
  125    HB2  LEU  17           HB2      LEU  17 -10.469   1.546  -2.306
  126    HB3  LEU  17           HB1      LEU  17 -10.500   3.239  -1.862
  127    HG   LEU  17           HG       LEU  17  -8.533   3.616  -3.345
  128   HD11  LEU  17          HD11      LEU  17  -7.518   1.474  -3.449
  129   HD12  LEU  17          HD12      LEU  17  -8.127   1.825  -5.066
  130   HD13  LEU  17          HD13      LEU  17  -9.012   0.722  -4.011
  131   HD21  LEU  17          HD21      LEU  17 -10.972   2.402  -4.628
  132   HD22  LEU  17          HD22      LEU  17  -9.812   3.468  -5.423
  133   HD23  LEU  17          HD23      LEU  17 -10.801   4.074  -4.094
  134    H    ALA  18           HN       ALA  18  -9.528   4.337   0.106
  135    HA   ALA  18           HA       ALA  18  -7.337   5.942  -0.677
  136    HB1  ALA  18           HB1      ALA  18  -8.155   7.548   0.962
  137    HB2  ALA  18           HB2      ALA  18  -9.193   6.313   1.677
  138    HB3  ALA  18           HB3      ALA  18  -9.492   6.872   0.031
  139    H    LYS  19           HN       LYS  19  -7.953   3.964   2.173
  140    HA   LYS  19           HA       LYS  19  -5.679   4.755   3.651
  141    HB2  LYS  19           HB2      LYS  19  -7.501   3.569   4.725
  142    HB3  LYS  19           HB1      LYS  19  -7.259   2.175   3.683
  143    HG2  LYS  19           HG2      LYS  19  -6.371   1.770   5.906
  144    HG3  LYS  19           HG1      LYS  19  -5.079   1.777   4.705
  145    HD2  LYS  19           HD2      LYS  19  -4.497   4.063   5.335
  146    HD3  LYS  19           HD1      LYS  19  -5.807   4.078   6.519
  147    HE2  LYS  19           HE2      LYS  19  -4.736   2.278   7.755
  148    HE3  LYS  19           HE1      LYS  19  -3.455   2.188   6.547
  149    HZ1  LYS  19           HZ1      LYS  19  -2.844   3.445   8.564
  150    HZ2  LYS  19           HZ2      LYS  19  -4.023   4.597   8.186
  151    HZ3  LYS  19           HZ3      LYS  19  -2.709   4.357   7.148
  152    H    0A1  20           HN       0A1  20  -6.241   2.175   1.298
  153    HA   0A1  20           HA       0A1  20  -3.703   0.990   1.393
  154   HBC1  0A1  20           HB1      0A1  20  -5.641   1.250  -0.923
  155   HBC2  0A1  20           HB2      0A1  20  -5.587  -0.064   0.248
  156    HD1  0A1  20           HD1      0A1  20  -4.614   0.918  -2.973
  157    HD2  0A1  20           HD2      0A1  20  -3.251  -1.292   0.391
  158    HE1  0A1  20           HE1      0A1  20  -3.061  -0.308  -4.420
  159    HE2  0A1  20           HE2      0A1  20  -1.684  -2.525  -1.040
  160   HMC1  0A1  20           HM1      0A1  20  -1.300  -0.689  -5.012
  161   HMC2  0A1  20           HM2      0A1  20  -2.358  -2.042  -5.419
  162   HMC3  0A1  20           HM3      0A1  20  -0.614  -2.235  -5.527
  163    H    GLN  21           HN       GLN  21  -4.978   3.611  -0.608
  164    HA   GLN  21           HA       GLN  21  -2.662   4.096  -2.122
  165    HB2  GLN  21           HB2      GLN  21  -4.895   5.955  -1.299
  166    HB3  GLN  21           HB1      GLN  21  -3.699   6.326  -2.531
  167    HG2  GLN  21           HG2      GLN  21  -4.466   4.422  -3.850
  168    HG3  GLN  21           HG1      GLN  21  -5.652   4.042  -2.603
  169   HE21  GLN  21          HE21      GLN  21  -6.065   4.660  -5.396
  170   HE22  GLN  21          HE22      GLN  21  -7.099   6.046  -5.446
  171    H    ALA  22           HN       ALA  22  -3.777   5.418   0.948
  172    HA   ALA  22           HA       ALA  22  -1.634   7.256   1.265
  173    HB1  ALA  22           HB1      ALA  22  -3.416   6.042   3.373
  174    HB2  ALA  22           HB2      ALA  22  -3.770   7.497   2.442
  175    HB3  ALA  22           HB3      ALA  22  -2.407   7.476   3.562
  176    H    ASP  23           HN       ASP  23  -2.126   3.909   2.186
  177    HA   ASP  23           HA       ASP  23   0.160   3.710   3.867
  178    HB2  ASP  23           HB2      ASP  23  -1.852   2.137   3.824
  179    HB3  ASP  23           HB1      ASP  23  -1.136   1.423   2.383
  180    H    LEU  24           HN       LEU  24  -0.447   3.364   0.450
  181    HA   LEU  24           HA       LEU  24   1.964   2.176  -0.327
  182    HB2  LEU  24           HB2      LEU  24   0.199   4.135  -1.781
  183    HB3  LEU  24           HB1      LEU  24   1.572   3.331  -2.519
  184    HG   LEU  24           HG       LEU  24  -0.911   1.990  -1.448
  185   HD11  LEU  24          HD11      LEU  24   0.121   2.353  -4.254
  186   HD12  LEU  24          HD12      LEU  24  -1.266   3.175  -3.540
  187   HD13  LEU  24          HD13      LEU  24  -1.308   1.431  -3.790
  188   HD21  LEU  24          HD21      LEU  24   1.542   0.811  -2.749
  189   HD22  LEU  24          HD22      LEU  24   0.046  -0.060  -2.419
  190   HD23  LEU  24          HD23      LEU  24   1.013   0.564  -1.084
  191    H    ALA  25           HN       ALA  25   1.197   5.438   0.617
  192    HA   ALA  25           HA       ALA  25   3.477   6.741  -0.377
  193    HB1  ALA  25           HB1      ALA  25   1.845   7.359   2.078
  194    HB2  ALA  25           HB2      ALA  25   1.558   7.976   0.452
  195    HB3  ALA  25           HB3      ALA  25   3.012   8.451   1.331
  196    H    LYS  26           HN       LYS  26   2.937   4.740   2.377
  197    HA   LYS  26           HA       LYS  26   5.574   5.258   3.492
  198    HB2  LYS  26           HB2      LYS  26   3.439   3.313   4.395
  199    HB3  LYS  26           HB1      LYS  26   4.865   3.795   5.298
  200    HG2  LYS  26           HG2      LYS  26   4.016   6.084   5.426
  201    HG3  LYS  26           HG1      LYS  26   2.581   5.593   4.523
  202    HD2  LYS  26           HD2      LYS  26   2.029   3.999   6.318
  203    HD3  LYS  26           HD1      LYS  26   3.434   4.557   7.225
  204    HE2  LYS  26           HE2      LYS  26   1.066   6.241   6.410
  205    HE3  LYS  26           HE1      LYS  26   1.376   5.610   8.025
  206    HZ1  LYS  26           HZ1      LYS  26   3.443   6.915   8.053
  207    HZ2  LYS  26           HZ2      LYS  26   2.068   7.884   7.908
  208    HZ3  LYS  26           HZ3      LYS  26   3.034   7.586   6.553
  209    H    0A1  27           HN       0A1  27   3.704   2.606   2.089
  210    HA   0A1  27           HA       0A1  27   5.671   0.611   2.284
  211   HBC1  0A1  27           HB1      0A1  27   3.336   0.894   0.386
  212   HBC2  0A1  27           HB2      0A1  27   3.345   0.043   1.924
  213    HD1  0A1  27           HD1      0A1  27   5.064  -1.921   2.109
  214    HD2  0A1  27           HD2      0A1  27   3.660  -0.317  -1.565
  215    HE1  0A1  27           HE1      0A1  27   5.698  -4.004   0.966
  216    HE2  0A1  27           HE2      0A1  27   4.279  -2.386  -2.717
  217   HMC1  0A1  27           HM1      0A1  27   4.176  -5.835  -2.622
  218   HMC2  0A1  27           HM2      0A1  27   4.865  -4.523  -3.583
  219   HMC3  0A1  27           HM3      0A1  27   3.540  -4.190  -2.472
  220    H    GLN  28           HN       GLN  28   4.728   2.576  -0.548
  221    HA   GLN  28           HA       GLN  28   6.623   1.380  -2.266
  222    HB2  GLN  28           HB2      GLN  28   5.157   4.005  -2.505
  223    HB3  GLN  28           HB1      GLN  28   6.111   3.277  -3.791
  224    HG2  GLN  28           HG2      GLN  28   4.633   1.342  -3.805
  225    HG3  GLN  28           HG1      GLN  28   3.684   2.051  -2.500
  226   HE21  GLN  28          HE21      GLN  28   2.885   1.276  -5.186
  227   HE22  GLN  28          HE22      GLN  28   2.229   2.698  -5.919
  228    H    LYS  29           HN       LYS  29   6.888   3.915   0.052
  229    HA   LYS  29           HA       LYS  29   9.160   5.217  -0.951
  230    HB2  LYS  29           HB2      LYS  29   7.753   6.135   0.848
  231    HB3  LYS  29           HB1      LYS  29   8.269   4.832   1.914
  232    HG2  LYS  29           HG2      LYS  29  10.542   5.621   1.823
  233    HG3  LYS  29           HG1      LYS  29  10.078   6.889   0.694
  234    HD2  LYS  29           HD2      LYS  29   8.619   7.868   2.396
  235    HD3  LYS  29           HD1      LYS  29   9.083   6.594   3.525
  236    HE2  LYS  29           HE2      LYS  29  10.330   8.646   3.958
  237    HE3  LYS  29           HE1      LYS  29  11.403   7.349   3.437
  238    HZ1  LYS  29           HZ1      LYS  29  11.976   9.403   2.341
  239    HZ2  LYS  29           HZ2      LYS  29  10.405   9.578   1.744
  240    HZ3  LYS  29           HZ3      LYS  29  11.378   8.310   1.200
  241    H    ASP  30           HN       ASP  30   8.891   2.738   1.598
  242    HA   ASP  30           HA       ASP  30  11.673   2.210   1.705
  243    HB2  ASP  30           HB2      ASP  30   9.960   1.654   3.491
  244    HB3  ASP  30           HB1      ASP  30   9.467   0.296   2.487
  245    H    LEU  31           HN       LEU  31   9.027   0.921  -0.172
  246    HA   LEU  31           HA       LEU  31  10.263  -1.357  -1.228
  247    HB2  LEU  31           HB2      LEU  31   7.832  -0.782  -1.377
  248    HB3  LEU  31           HB1      LEU  31   8.241   0.425  -2.579
  249    HG   LEU  31           HG       LEU  31   9.235  -1.509  -3.936
  250   HD11  LEU  31          HD11      LEU  31   7.570  -3.046  -1.955
  251   HD12  LEU  31          HD12      LEU  31   9.310  -3.185  -2.211
  252   HD13  LEU  31          HD13      LEU  31   8.191  -3.696  -3.472
  253   HD21  LEU  31          HD21      LEU  31   7.015  -2.103  -4.830
  254   HD22  LEU  31          HD22      LEU  31   7.216  -0.367  -4.594
  255   HD23  LEU  31          HD23      LEU  31   6.271  -1.310  -3.443
  256    H    ALA  32           HN       ALA  32  10.343   2.016  -2.221
  257    HA   ALA  32           HA       ALA  32  11.550   1.679  -4.730
  258    HB1  ALA  32           HB1      ALA  32  10.520   3.779  -4.017
  259    HB2  ALA  32           HB2      ALA  32  12.178   4.027  -4.566
  260    HB3  ALA  32           HB3      ALA  32  11.814   4.013  -2.842
  261    H    ASP  33           HN       ASP  33  12.931   1.913  -1.491
  262    HA   ASP  33           HA       ASP  33  15.643   1.888  -2.454
  263    HB2  ASP  33           HB2      ASP  33  15.068   2.908  -0.278
  264    HB3  ASP  33           HB1      ASP  33  14.585   1.324   0.324
  265    H    0A1  34           HN       0A1  34  13.293  -0.439  -1.344
  266    HA   0A1  34           HA       0A1  34  14.926  -2.697  -1.067
  267   HBC1  0A1  34           HB1      0A1  34  12.026  -2.437  -1.845
  268   HBC2  0A1  34           HB2      0A1  34  12.670  -2.712  -0.233
  269    HD1  0A1  34           HD1      0A1  34  14.272  -4.898  -0.149
  270    HD2  0A1  34           HD2      0A1  34  11.076  -4.255  -2.876
  271    HE1  0A1  34           HE1      0A1  34  14.090  -7.314  -0.492
  272    HE2  0A1  34           HE2      0A1  34  10.873  -6.672  -3.228
  273   HMC1  0A1  34           HM1      0A1  34  13.128  -8.958  -0.246
  274   HMC2  0A1  34           HM2      0A1  34  14.250  -9.128  -1.596
  275   HMC3  0A1  34           HM3      0A1  34  12.989 -10.330  -1.351
  276    HN1  NH2  35           HN1      NH2  35  13.777  -1.574  -3.298
  277    HN2  NH2  35           HN2      NH2  35  13.892  -1.618  -5.023
  Start of MODEL   17
    1    H1   ACE   0           HA1      ACE   0  13.714  -8.962   1.303
    2    H2   ACE   0           HA2      ACE   0  12.225  -9.510   2.067
    3    H3   ACE   0           HA3      ACE   0  13.479  -8.778   3.067
    4    HA   PRO   1           HA       PRO   1  11.156  -5.318   0.486
    5    HB2  PRO   1           HB2      PRO   1   8.526  -6.624   0.314
    6    HB3  PRO   1           HB1      PRO   1   9.426  -5.760  -0.940
    7    HG2  PRO   1           HG2      PRO   1   9.078  -8.406  -1.006
    8    HG3  PRO   1           HG1      PRO   1  10.550  -7.623  -1.619
    9    HD2  PRO   1           HD2      PRO   1  10.119  -9.083   0.945
   10    HD3  PRO   1           HD1      PRO   1  11.537  -9.070  -0.123
   11    HA   PRO   2           HA       PRO   2   9.135  -4.066   4.243
   12    HB2  PRO   2           HB2      PRO   2   7.708  -1.915   3.440
   13    HB3  PRO   2           HB1      PRO   2   9.481  -1.903   3.503
   14    HG2  PRO   2           HG2      PRO   2   7.682  -2.159   1.165
   15    HG3  PRO   2           HG1      PRO   2   9.249  -1.343   1.307
   16    HD2  PRO   2           HD2      PRO   2   8.857  -3.840   0.185
   17    HD3  PRO   2           HD1      PRO   2  10.404  -3.224   0.789
   18    H    THR   3           HN       THR   3   6.887  -3.279   5.049
   19    HA   THR   3           HA       THR   3   5.111  -5.432   4.805
   20    HB   THR   3           HB       THR   3   3.528  -3.777   6.022
   21    HG1  THR   3           HG1      THR   3   4.676  -1.994   6.920
   22   HG21  THR   3          HG21      THR   3   4.730  -5.538   7.176
   23   HG22  THR   3          HG22      THR   3   4.801  -4.054   8.125
   24   HG23  THR   3          HG23      THR   3   6.199  -4.566   7.182
   25    H    LYS   4           HN       LYS   4   4.363  -5.776   2.744
   26    HA   LYS   4           HA       LYS   4   3.188  -3.718   1.182
   27    HB2  LYS   4           HB2      LYS   4   2.560  -5.430  -0.374
   28    HB3  LYS   4           HB1      LYS   4   4.182  -5.768   0.186
   29    HG2  LYS   4           HG2      LYS   4   1.872  -7.123   1.497
   30    HG3  LYS   4           HG1      LYS   4   2.423  -7.678  -0.081
   31    HD2  LYS   4           HD2      LYS   4   4.729  -7.885   0.908
   32    HD3  LYS   4           HD1      LYS   4   3.999  -7.567   2.487
   33    HE2  LYS   4           HE2      LYS   4   2.552  -9.513   2.224
   34    HE3  LYS   4           HE1      LYS   4   3.255  -9.830   0.639
   35    HZ1  LYS   4           HZ1      LYS   4   4.234 -11.234   2.338
   36    HZ2  LYS   4           HZ2      LYS   4   4.722  -9.878   3.220
   37    HZ3  LYS   4           HZ3      LYS   4   5.395 -10.183   1.701
   38    HA   PRO   5           HA       PRO   5  -0.700  -3.633   3.297
   39    HB2  PRO   5           HB2      PRO   5  -2.016  -2.045   1.512
   40    HB3  PRO   5           HB1      PRO   5  -0.827  -1.419   2.668
   41    HG2  PRO   5           HG2      PRO   5  -0.510  -2.004  -0.224
   42    HG3  PRO   5           HG1      PRO   5   0.149  -0.671   0.741
   43    HD2  PRO   5           HD2      PRO   5   1.606  -2.850   0.008
   44    HD3  PRO   5           HD1      PRO   5   1.927  -1.900   1.473
   45    H    THR   6           HN       THR   6  -2.852  -4.357   3.027
   46    HA   THR   6           HA       THR   6  -3.164  -6.628   1.392
   47    HB   THR   6           HB       THR   6  -4.357  -6.417   3.501
   48    HG1  THR   6           HG1      THR   6  -5.746  -7.711   2.610
   49   HG21  THR   6          HG21      THR   6  -4.800  -4.036   3.521
   50   HG22  THR   6          HG22      THR   6  -6.312  -4.924   3.703
   51   HG23  THR   6          HG23      THR   6  -5.895  -4.203   2.149
   52    H    LYS   7           HN       LYS   7  -4.275  -6.947  -0.494
   53    HA   LYS   7           HA       LYS   7  -4.407  -4.620  -2.193
   54    HB2  LYS   7           HB2      LYS   7  -5.036  -7.493  -2.881
   55    HB3  LYS   7           HB1      LYS   7  -4.719  -6.185  -4.012
   56    HG2  LYS   7           HG2      LYS   7  -2.767  -7.426  -2.089
   57    HG3  LYS   7           HG1      LYS   7  -2.771  -7.571  -3.847
   58    HD2  LYS   7           HD2      LYS   7  -2.318  -5.198  -4.071
   59    HD3  LYS   7           HD1      LYS   7  -2.407  -4.991  -2.323
   60    HE2  LYS   7           HE2      LYS   7  -0.386  -6.663  -3.807
   61    HE3  LYS   7           HE1      LYS   7  -0.093  -5.080  -3.089
   62    HZ1  LYS   7           HZ1      LYS   7  -0.618  -6.027  -0.912
   63    HZ2  LYS   7           HZ2      LYS   7   0.685  -6.830  -1.642
   64    HZ3  LYS   7           HZ3      LYS   7  -0.844  -7.549  -1.622
   65    HA   PRO   8           HA       PRO   8  -8.769  -4.117  -1.633
   66    HB2  PRO   8           HB2      PRO   8  -9.098  -2.061  -3.346
   67    HB3  PRO   8           HB1      PRO   8  -8.304  -1.860  -1.774
   68    HG2  PRO   8           HG2      PRO   8  -7.107  -2.078  -4.477
   69    HG3  PRO   8           HG1      PRO   8  -6.620  -1.067  -3.104
   70    HD2  PRO   8           HD2      PRO   8  -5.390  -3.423  -3.806
   71    HD3  PRO   8           HD1      PRO   8  -5.357  -2.714  -2.180
   72    H    GLY   9           HN       GLY   9  -9.326  -6.150  -2.593
   73    HA2  GLY   9           HA2      GLY   9 -10.060  -6.006  -5.433
   74    HA3  GLY   9           HA1      GLY   9  -9.998  -7.472  -4.470
   75    H    ASP  10           HN       ASP  10 -11.545  -7.561  -2.663
   76    HA   ASP  10           HA       ASP  10 -14.179  -6.708  -3.538
   77    HB2  ASP  10           HB2      ASP  10 -13.942  -9.008  -2.781
   78    HB3  ASP  10           HB1      ASP  10 -13.304  -8.462  -1.234
   79    H    ASN  11           HN       ASN  11 -11.789  -5.912  -1.233
   80    HA   ASN  11           HA       ASN  11 -13.607  -4.215   0.308
   81    HB2  ASN  11           HB2      ASN  11 -11.696  -5.806   1.239
   82    HB3  ASN  11           HB1      ASN  11 -10.681  -4.412   0.898
   83   HD21  ASN  11          HD21      ASN  11 -12.746  -2.459   1.526
   84   HD22  ASN  11          HD22      ASN  11 -12.929  -2.487   3.244
   85    H    ALA  12           HN       ALA  12 -12.687  -3.774  -2.494
   86    HA   ALA  12           HA       ALA  12 -10.792  -1.634  -2.486
   87    HB1  ALA  12           HB1      ALA  12 -11.046  -3.162  -4.385
   88    HB2  ALA  12           HB2      ALA  12 -11.256  -1.476  -4.859
   89    HB3  ALA  12           HB3      ALA  12 -12.665  -2.521  -4.671
   90    H    THR  13           HN       THR  13 -13.611  -1.514  -1.139
   91    HA   THR  13           HA       THR  13 -15.054   0.610  -2.218
   92    HB   THR  13           HB       THR  13 -15.736   1.012   0.211
   93    HG1  THR  13           HG1      THR  13 -15.070  -0.789   1.607
   94   HG21  THR  13          HG21      THR  13 -17.032  -1.056   0.336
   95   HG22  THR  13          HG22      THR  13 -15.985  -1.796  -0.876
   96   HG23  THR  13          HG23      THR  13 -17.009  -0.428  -1.312
   97    HA   PRO  14           HA       PRO  14 -12.562   4.175  -1.856
   98    HB2  PRO  14           HB2      PRO  14 -14.396   5.991  -0.822
   99    HB3  PRO  14           HB1      PRO  14 -14.237   5.566  -2.535
  100    HG2  PRO  14           HG2      PRO  14 -16.201   4.613  -0.531
  101    HG3  PRO  14           HG1      PRO  14 -16.408   4.931  -2.264
  102    HD2  PRO  14           HD2      PRO  14 -16.196   2.433  -1.275
  103    HD3  PRO  14           HD1      PRO  14 -15.579   2.871  -2.877
  104    H    GLU  15           HN       GLU  15 -14.222   2.965   0.898
  105    HA   GLU  15           HA       GLU  15 -13.182   4.600   2.923
  106    HB2  GLU  15           HB2      GLU  15 -13.743   1.658   3.193
  107    HB3  GLU  15           HB1      GLU  15 -13.869   2.896   4.429
  108    HG2  GLU  15           HG2      GLU  15 -15.785   3.864   3.281
  109    HG3  GLU  15           HG1      GLU  15 -15.652   2.641   2.017
  110    H    LYS  16           HN       LYS  16 -12.119   1.417   1.761
  111    HA   LYS  16           HA       LYS  16  -9.676   1.658   3.324
  112    HB2  LYS  16           HB2      LYS  16 -11.208  -0.425   3.112
  113    HB3  LYS  16           HB1      LYS  16 -10.379  -0.678   1.586
  114    HG2  LYS  16           HG2      LYS  16  -8.280  -0.921   2.665
  115    HG3  LYS  16           HG1      LYS  16  -8.941  -0.380   4.209
  116    HD2  LYS  16           HD2      LYS  16 -10.454  -2.361   4.169
  117    HD3  LYS  16           HD1      LYS  16  -9.595  -2.925   2.736
  118    HE2  LYS  16           HE2      LYS  16  -7.552  -3.126   3.963
  119    HE3  LYS  16           HE1      LYS  16  -8.267  -2.346   5.373
  120    HZ1  LYS  16           HZ1      LYS  16  -9.123  -4.953   4.245
  121    HZ2  LYS  16           HZ2      LYS  16  -9.758  -4.213   5.626
  122    HZ3  LYS  16           HZ3      LYS  16  -8.160  -4.753   5.617
  123    H    LEU  17           HN       LEU  17 -10.765   1.904   0.061
  124    HA   LEU  17           HA       LEU  17  -8.412   1.358  -1.329
  125    HB2  LEU  17           HB2      LEU  17 -10.618   1.657  -2.374
  126    HB3  LEU  17           HB1      LEU  17 -10.571   3.363  -1.982
  127    HG   LEU  17           HG       LEU  17  -8.606   3.613  -3.484
  128   HD11  LEU  17          HD11      LEU  17  -8.276   1.750  -5.148
  129   HD12  LEU  17          HD12      LEU  17  -9.175   0.713  -4.040
  130   HD13  LEU  17          HD13      LEU  17  -7.654   1.447  -3.529
  131   HD21  LEU  17          HD21      LEU  17 -10.854   4.124  -4.247
  132   HD22  LEU  17          HD22      LEU  17 -11.087   2.443  -4.724
  133   HD23  LEU  17          HD23      LEU  17  -9.890   3.437  -5.555
  134    H    ALA  18           HN       ALA  18  -9.557   4.380   0.124
  135    HA   ALA  18           HA       ALA  18  -7.328   5.946  -0.700
  136    HB1  ALA  18           HB1      ALA  18  -9.467   6.944  -0.040
  137    HB2  ALA  18           HB2      ALA  18  -8.133   7.584   0.919
  138    HB3  ALA  18           HB3      ALA  18  -9.220   6.382   1.614
  139    H    LYS  19           HN       LYS  19  -8.022   3.965   2.121
  140    HA   LYS  19           HA       LYS  19  -5.780   4.765   3.662
  141    HB2  LYS  19           HB2      LYS  19  -7.806   3.570   4.539
  142    HB3  LYS  19           HB1      LYS  19  -7.226   2.109   3.755
  143    HG2  LYS  19           HG2      LYS  19  -5.257   2.092   5.149
  144    HG3  LYS  19           HG1      LYS  19  -5.723   3.632   5.874
  145    HD2  LYS  19           HD2      LYS  19  -7.788   2.550   6.724
  146    HD3  LYS  19           HD1      LYS  19  -7.202   1.010   6.090
  147    HE2  LYS  19           HE2      LYS  19  -5.274   1.105   7.547
  148    HE3  LYS  19           HE1      LYS  19  -5.745   2.704   8.118
  149    HZ1  LYS  19           HZ1      LYS  19  -7.741   1.738   9.074
  150    HZ2  LYS  19           HZ2      LYS  19  -6.361   0.984   9.694
  151    HZ3  LYS  19           HZ3      LYS  19  -7.293   0.202   8.523
  152    H    0A1  20           HN       0A1  20  -6.337   2.228   1.293
  153    HA   0A1  20           HA       0A1  20  -3.845   0.946   1.410
  154   HBC1  0A1  20           HB1      0A1  20  -5.755   1.355  -0.906
  155   HBC2  0A1  20           HB2      0A1  20  -5.726  -0.013   0.200
  156    HD1  0A1  20           HD1      0A1  20  -4.587   1.237  -2.924
  157    HD2  0A1  20           HD2      0A1  20  -3.589  -1.468   0.200
  158    HE1  0A1  20           HE1      0A1  20  -3.105   0.031  -4.457
  159    HE2  0A1  20           HE2      0A1  20  -2.105  -2.694  -1.328
  160   HMC1  0A1  20           HM1      0A1  20  -2.797  -1.459  -5.450
  161   HMC2  0A1  20           HM2      0A1  20  -3.087  -3.123  -4.946
  162   HMC3  0A1  20           HM3      0A1  20  -1.610  -2.717  -5.810
  163    H    GLN  21           HN       GLN  21  -4.975   3.704  -0.501
  164    HA   GLN  21           HA       GLN  21  -2.609   4.225  -1.914
  165    HB2  GLN  21           HB2      GLN  21  -4.757   6.113  -0.941
  166    HB3  GLN  21           HB1      GLN  21  -3.506   6.551  -2.090
  167    HG2  GLN  21           HG2      GLN  21  -4.347   4.931  -3.672
  168    HG3  GLN  21           HG1      GLN  21  -5.548   4.386  -2.501
  169   HE21  GLN  21          HE21      GLN  21  -7.260   4.888  -3.842
  170   HE22  GLN  21          HE22      GLN  21  -7.747   6.513  -4.166
  171    H    ALA  22           HN       ALA  22  -3.772   5.424   1.195
  172    HA   ALA  22           HA       ALA  22  -1.603   7.131   1.746
  173    HB1  ALA  22           HB1      ALA  22  -3.459   5.732   3.669
  174    HB2  ALA  22           HB2      ALA  22  -3.735   7.301   2.912
  175    HB3  ALA  22           HB3      ALA  22  -2.411   7.095   4.059
  176    H    ASP  23           HN       ASP  23  -2.053   3.694   2.197
  177    HA   ASP  23           HA       ASP  23   0.215   3.362   3.932
  178    HB2  ASP  23           HB2      ASP  23  -1.822   1.815   3.785
  179    HB3  ASP  23           HB1      ASP  23  -1.099   1.184   2.309
  180    H    LEU  24           HN       LEU  24  -0.438   3.159   0.494
  181    HA   LEU  24           HA       LEU  24   1.965   2.005  -0.358
  182    HB2  LEU  24           HB2      LEU  24   0.186   4.021  -1.717
  183    HB3  LEU  24           HB1      LEU  24   1.542   3.237  -2.502
  184    HG   LEU  24           HG       LEU  24  -0.936   1.875  -1.447
  185   HD11  LEU  24          HD11      LEU  24   0.073   2.339  -4.245
  186   HD12  LEU  24          HD12      LEU  24  -1.307   3.137  -3.490
  187   HD13  LEU  24          HD13      LEU  24  -1.354   1.402  -3.808
  188   HD21  LEU  24          HD21      LEU  24   0.993   0.434  -1.159
  189   HD22  LEU  24          HD22      LEU  24   1.494   0.733  -2.822
  190   HD23  LEU  24          HD23      LEU  24   0.001  -0.145  -2.496
  191    H    ALA  25           HN       ALA  25   1.190   5.235   0.672
  192    HA   ALA  25           HA       ALA  25   3.450   6.573  -0.303
  193    HB1  ALA  25           HB1      ALA  25   1.842   7.141   2.177
  194    HB2  ALA  25           HB2      ALA  25   1.492   7.742   0.557
  195    HB3  ALA  25           HB3      ALA  25   2.956   8.263   1.395
  196    H    LYS  26           HN       LYS  26   2.990   4.456   2.370
  197    HA   LYS  26           HA       LYS  26   5.616   5.014   3.488
  198    HB2  LYS  26           HB2      LYS  26   3.495   3.010   4.287
  199    HB3  LYS  26           HB1      LYS  26   4.990   3.304   5.157
  200    HG2  LYS  26           HG2      LYS  26   4.285   5.601   5.601
  201    HG3  LYS  26           HG1      LYS  26   2.779   5.298   4.732
  202    HD2  LYS  26           HD2      LYS  26   2.430   5.112   7.131
  203    HD3  LYS  26           HD1      LYS  26   2.208   3.546   6.351
  204    HE2  LYS  26           HE2      LYS  26   4.497   2.919   7.010
  205    HE3  LYS  26           HE1      LYS  26   4.673   4.469   7.827
  206    HZ1  LYS  26           HZ1      LYS  26   2.914   3.871   9.328
  207    HZ2  LYS  26           HZ2      LYS  26   4.084   2.649   9.338
  208    HZ3  LYS  26           HZ3      LYS  26   2.635   2.423   8.501
  209    H    0A1  27           HN       0A1  27   3.824   2.363   1.994
  210    HA   0A1  27           HA       0A1  27   5.853   0.438   2.068
  211   HBC1  0A1  27           HB1      0A1  27   3.488   0.745   0.213
  212   HBC2  0A1  27           HB2      0A1  27   3.555  -0.193   1.699
  213    HD1  0A1  27           HD1      0A1  27   3.621  -0.437  -1.759
  214    HD2  0A1  27           HD2      0A1  27   5.554  -2.002   1.690
  215    HE1  0A1  27           HE1      0A1  27   4.292  -2.408  -3.044
  216    HE2  0A1  27           HE2      0A1  27   6.229  -3.991   0.415
  217   HMC1  0A1  27           HM1      0A1  27   4.700  -5.720  -3.411
  218   HMC2  0A1  27           HM2      0A1  27   5.251  -4.189  -4.100
  219   HMC3  0A1  27           HM3      0A1  27   3.858  -4.216  -3.025
  220    H    GLN  28           HN       GLN  28   4.842   2.520  -0.652
  221    HA   GLN  28           HA       GLN  28   6.797   1.539  -2.441
  222    HB2  GLN  28           HB2      GLN  28   5.287   4.158  -2.458
  223    HB3  GLN  28           HB1      GLN  28   6.238   3.538  -3.803
  224    HG2  GLN  28           HG2      GLN  28   4.770   1.636  -4.017
  225    HG3  GLN  28           HG1      GLN  28   3.860   2.144  -2.596
  226   HE21  GLN  28          HE21      GLN  28   2.967   1.692  -5.323
  227   HE22  GLN  28          HE22      GLN  28   2.248   3.174  -5.851
  228    H    LYS  29           HN       LYS  29   6.821   4.090  -0.060
  229    HA   LYS  29           HA       LYS  29   9.097   5.488  -0.869
  230    HB2  LYS  29           HB2      LYS  29   7.412   6.123   0.917
  231    HB3  LYS  29           HB1      LYS  29   8.231   4.987   1.978
  232    HG2  LYS  29           HG2      LYS  29  10.338   6.294   1.523
  233    HG3  LYS  29           HG1      LYS  29   9.300   7.514   0.788
  234    HD2  LYS  29           HD2      LYS  29   9.174   6.522   3.634
  235    HD3  LYS  29           HD1      LYS  29   9.758   8.095   3.100
  236    HE2  LYS  29           HE2      LYS  29   6.938   7.057   2.820
  237    HE3  LYS  29           HE1      LYS  29   7.492   8.239   4.004
  238    HZ1  LYS  29           HZ1      LYS  29   7.453   8.584   1.058
  239    HZ2  LYS  29           HZ2      LYS  29   8.094   9.705   2.151
  240    HZ3  LYS  29           HZ3      LYS  29   6.442   9.350   2.175
  241    H    ASP  30           HN       ASP  30   8.754   2.906   1.548
  242    HA   ASP  30           HA       ASP  30  11.541   2.566   1.943
  243    HB2  ASP  30           HB2      ASP  30   9.596   1.848   3.478
  244    HB3  ASP  30           HB1      ASP  30   9.486   0.423   2.451
  245    H    LEU  31           HN       LEU  31   9.167   1.058  -0.160
  246    HA   LEU  31           HA       LEU  31  10.714  -1.093  -1.078
  247    HB2  LEU  31           HB2      LEU  31   8.241  -0.769  -1.380
  248    HB3  LEU  31           HB1      LEU  31   8.601   0.416  -2.618
  249    HG   LEU  31           HG       LEU  31   9.846  -1.456  -3.832
  250   HD11  LEU  31          HD11      LEU  31  10.059  -3.052  -2.057
  251   HD12  LEU  31          HD12      LEU  31   9.014  -3.733  -3.301
  252   HD13  LEU  31          HD13      LEU  31   8.313  -3.085  -1.818
  253   HD21  LEU  31          HD21      LEU  31   7.703  -0.571  -4.574
  254   HD22  LEU  31          HD22      LEU  31   6.860  -1.652  -3.464
  255   HD23  LEU  31          HD23      LEU  31   7.779  -2.316  -4.815
  256    H    ALA  32           HN       ALA  32  10.418   2.235  -2.224
  257    HA   ALA  32           HA       ALA  32  12.053   1.982  -4.510
  258    HB1  ALA  32           HB1      ALA  32  10.585   3.903  -4.130
  259    HB2  ALA  32           HB2      ALA  32  12.249   4.412  -4.418
  260    HB3  ALA  32           HB3      ALA  32  11.597   4.411  -2.779
  261    H    ASP  33           HN       ASP  33  12.764   2.619  -1.133
  262    HA   ASP  33           HA       ASP  33  15.549   3.127  -1.498
  263    HB2  ASP  33           HB2      ASP  33  14.475   3.971   0.479
  264    HB3  ASP  33           HB1      ASP  33  13.905   2.365   0.920
  265    H    0A1  34           HN       0A1  34  13.601   0.309  -0.746
  266    HA   0A1  34           HA       0A1  34  15.647  -1.552  -0.305
  267   HBC1  0A1  34           HB1      0A1  34  12.882  -1.915  -1.450
  268   HBC2  0A1  34           HB2      0A1  34  13.333  -2.029   0.243
  269    HD1  0A1  34           HD1      0A1  34  15.266  -3.815   0.709
  270    HD2  0A1  34           HD2      0A1  34  12.622  -3.879  -2.623
  271    HE1  0A1  34           HE1      0A1  34  15.687  -6.208   0.435
  272    HE2  0A1  34           HE2      0A1  34  13.039  -6.279  -2.916
  273   HMC1  0A1  34           HM1      0A1  34  16.230  -9.033  -1.289
  274   HMC2  0A1  34           HM2      0A1  34  15.556  -8.477   0.245
  275   HMC3  0A1  34           HM3      0A1  34  16.511  -7.379  -0.744
  276    HN1  NH2  35           HN1      NH2  35  14.179  -0.954  -2.700
  277    HN2  NH2  35           HN2      NH2  35  14.461  -1.117  -4.398
  Start of MODEL   18
    1    H1   ACE   0           HA1      ACE   0  14.212  -7.795   3.040
    2    H2   ACE   0           HA2      ACE   0  13.115  -8.738   2.036
    3    H3   ACE   0           HA3      ACE   0  12.809  -8.633   3.767
    4    HA   PRO   1           HA       PRO   1  11.127  -4.985   1.012
    5    HB2  PRO   1           HB2      PRO   1   8.622  -5.981   0.406
    6    HB3  PRO   1           HB1      PRO   1  10.014  -6.024  -0.689
    7    HG2  PRO   1           HG2      PRO   1   8.896  -8.172   1.022
    8    HG3  PRO   1           HG1      PRO   1   9.603  -8.268  -0.601
    9    HD2  PRO   1           HD2      PRO   1  10.954  -9.018   1.613
   10    HD3  PRO   1           HD1      PRO   1  11.755  -8.326   0.188
   11    HA   PRO   2           HA       PRO   2   8.955  -3.516   4.545
   12    HB2  PRO   2           HB2      PRO   2   7.479  -1.514   3.400
   13    HB3  PRO   2           HB1      PRO   2   9.217  -1.388   3.724
   14    HG2  PRO   2           HG2      PRO   2   7.814  -1.966   1.173
   15    HG3  PRO   2           HG1      PRO   2   9.261  -0.987   1.472
   16    HD2  PRO   2           HD2      PRO   2   9.365  -3.504   0.474
   17    HD3  PRO   2           HD1      PRO   2  10.655  -2.802   1.467
   18    H    THR   3           HN       THR   3   6.670  -2.823   5.227
   19    HA   THR   3           HA       THR   3   4.966  -5.040   4.877
   20    HB   THR   3           HB       THR   3   3.333  -3.679   6.199
   21    HG1  THR   3           HG1      THR   3   4.162  -1.609   5.385
   22   HG21  THR   3          HG21      THR   3   4.672  -3.655   8.256
   23   HG22  THR   3          HG22      THR   3   6.141  -3.818   7.292
   24   HG23  THR   3          HG23      THR   3   4.953  -5.122   7.317
   25    H    LYS   4           HN       LYS   4   4.087  -5.393   2.918
   26    HA   LYS   4           HA       LYS   4   3.155  -3.196   1.312
   27    HB2  LYS   4           HB2      LYS   4   2.598  -4.907  -0.344
   28    HB3  LYS   4           HB1      LYS   4   4.268  -4.982   0.187
   29    HG2  LYS   4           HG2      LYS   4   3.750  -6.875   1.610
   30    HG3  LYS   4           HG1      LYS   4   2.050  -6.784   1.124
   31    HD2  LYS   4           HD2      LYS   4   2.790  -7.045  -1.225
   32    HD3  LYS   4           HD1      LYS   4   4.425  -7.343  -0.635
   33    HE2  LYS   4           HE2      LYS   4   3.638  -9.279   0.613
   34    HE3  LYS   4           HE1      LYS   4   1.992  -8.983   0.058
   35    HZ1  LYS   4           HZ1      LYS   4   3.094 -10.698  -1.247
   36    HZ2  LYS   4           HZ2      LYS   4   4.306  -9.608  -1.691
   37    HZ3  LYS   4           HZ3      LYS   4   2.714  -9.358  -2.205
   38    HA   PRO   5           HA       PRO   5  -0.966  -3.296   2.880
   39    HB2  PRO   5           HB2      PRO   5  -1.805  -1.904   0.450
   40    HB3  PRO   5           HB1      PRO   5  -1.742  -1.301   2.114
   41    HG2  PRO   5           HG2      PRO   5  -0.084  -0.423   0.192
   42    HG3  PRO   5           HG1      PRO   5   0.383  -0.517   1.901
   43    HD2  PRO   5           HD2      PRO   5   1.060  -2.372  -0.339
   44    HD3  PRO   5           HD1      PRO   5   2.071  -1.792   1.001
   45    H    THR   6           HN       THR   6  -2.851  -4.419   2.594
   46    HA   THR   6           HA       THR   6  -2.880  -6.496   0.660
   47    HB   THR   6           HB       THR   6  -3.907  -6.925   2.783
   48    HG1  THR   6           HG1      THR   6  -5.202  -8.145   1.672
   49   HG21  THR   6          HG21      THR   6  -5.933  -5.772   3.540
   50   HG22  THR   6          HG22      THR   6  -5.838  -4.694   2.147
   51   HG23  THR   6          HG23      THR   6  -4.576  -4.657   3.379
   52    H    LYS   7           HN       LYS   7  -4.054  -6.714  -1.184
   53    HA   LYS   7           HA       LYS   7  -4.311  -4.290  -2.636
   54    HB2  LYS   7           HB2      LYS   7  -5.098  -7.082  -3.471
   55    HB3  LYS   7           HB1      LYS   7  -4.797  -5.718  -4.540
   56    HG2  LYS   7           HG2      LYS   7  -2.765  -7.047  -2.759
   57    HG3  LYS   7           HG1      LYS   7  -2.908  -7.248  -4.506
   58    HD2  LYS   7           HD2      LYS   7  -2.381  -4.923  -4.860
   59    HD3  LYS   7           HD1      LYS   7  -2.388  -4.620  -3.123
   60    HE2  LYS   7           HE2      LYS   7  -0.505  -6.533  -4.487
   61    HE3  LYS   7           HE1      LYS   7  -0.116  -4.851  -4.144
   62    HZ1  LYS   7           HZ1      LYS   7   0.757  -6.243  -2.421
   63    HZ2  LYS   7           HZ2      LYS   7  -0.749  -6.956  -2.151
   64    HZ3  LYS   7           HZ3      LYS   7  -0.508  -5.325  -1.772
   65    HA   PRO   8           HA       PRO   8  -8.663  -3.330  -2.377
   66    HB2  PRO   8           HB2      PRO   8  -8.424  -2.694  -5.248
   67    HB3  PRO   8           HB1      PRO   8  -8.957  -1.663  -3.908
   68    HG2  PRO   8           HG2      PRO   8  -6.602  -1.301  -5.063
   69    HG3  PRO   8           HG1      PRO   8  -6.828  -1.084  -3.316
   70    HD2  PRO   8           HD2      PRO   8  -5.549  -3.332  -4.782
   71    HD3  PRO   8           HD1      PRO   8  -5.118  -2.608  -3.226
   72    H    GLY   9           HN       GLY   9  -8.543  -5.948  -2.510
   73    HA2  GLY   9           HA2      GLY   9 -10.316  -6.774  -4.680
   74    HA3  GLY   9           HA1      GLY   9  -9.716  -7.800  -3.382
   75    H    ASP  10           HN       ASP  10 -10.517  -7.314  -1.220
   76    HA   ASP  10           HA       ASP  10 -13.248  -6.299  -1.187
   77    HB2  ASP  10           HB2      ASP  10 -13.418  -7.277   1.000
   78    HB3  ASP  10           HB1      ASP  10 -12.687  -8.470  -0.055
   79    H    ASN  11           HN       ASN  11 -10.295  -5.077  -1.115
   80    HA   ASN  11           HA       ASN  11 -10.776  -3.114   1.017
   81    HB2  ASN  11           HB2      ASN  11  -8.230  -3.781  -0.487
   82    HB3  ASN  11           HB1      ASN  11  -8.371  -2.535   0.744
   83   HD21  ASN  11          HD21      ASN  11  -8.046  -5.886   0.091
   84   HD22  ASN  11          HD22      ASN  11  -7.887  -6.411   1.731
   85    H    ALA  12           HN       ALA  12 -11.937  -3.254  -1.779
   86    HA   ALA  12           HA       ALA  12 -10.673  -0.931  -3.020
   87    HB1  ALA  12           HB1      ALA  12 -11.040  -2.886  -4.427
   88    HB2  ALA  12           HB2      ALA  12 -11.951  -1.490  -5.004
   89    HB3  ALA  12           HB3      ALA  12 -12.776  -2.780  -4.128
   90    H    THR  13           HN       THR  13 -12.926  -1.355  -0.761
   91    HA   THR  13           HA       THR  13 -15.008   0.389  -1.516
   92    HB   THR  13           HB       THR  13 -15.150   0.809   1.011
   93    HG1  THR  13           HG1      THR  13 -13.906  -0.739   2.245
   94   HG21  THR  13          HG21      THR  13 -15.225  -2.048   0.049
   95   HG22  THR  13          HG22      THR  13 -16.506  -0.858  -0.169
   96   HG23  THR  13          HG23      THR  13 -16.069  -1.392   1.451
   97    HA   PRO  14           HA       PRO  14 -13.088   4.352  -1.847
   98    HB2  PRO  14           HB2      PRO  14 -15.236   5.303   0.000
   99    HB3  PRO  14           HB1      PRO  14 -14.744   5.939  -1.581
  100    HG2  PRO  14           HG2      PRO  14 -16.963   4.514  -1.313
  101    HG3  PRO  14           HG1      PRO  14 -15.931   4.367  -2.749
  102    HD2  PRO  14           HD2      PRO  14 -16.280   2.485  -0.486
  103    HD3  PRO  14           HD1      PRO  14 -15.886   2.159  -2.180
  104    H    GLU  15           HN       GLU  15 -14.166   3.329   1.358
  105    HA   GLU  15           HA       GLU  15 -12.509   5.102   2.826
  106    HB2  GLU  15           HB2      GLU  15 -13.915   2.551   3.553
  107    HB3  GLU  15           HB1      GLU  15 -12.998   3.497   4.713
  108    HG2  GLU  15           HG2      GLU  15 -15.362   4.476   3.133
  109    HG3  GLU  15           HG1      GLU  15 -15.382   3.980   4.823
  110    H    LYS  16           HN       LYS  16 -12.166   1.692   1.909
  111    HA   LYS  16           HA       LYS  16  -9.642   1.478   3.301
  112    HB2  LYS  16           HB2      LYS  16 -11.459  -0.331   3.056
  113    HB3  LYS  16           HB1      LYS  16 -10.810  -0.577   1.445
  114    HG2  LYS  16           HG2      LYS  16  -9.898  -2.182   3.024
  115    HG3  LYS  16           HG1      LYS  16  -8.636  -1.127   2.386
  116    HD2  LYS  16           HD2      LYS  16  -8.521   0.112   4.394
  117    HD3  LYS  16           HD1      LYS  16 -10.027  -0.582   4.996
  118    HE2  LYS  16           HE2      LYS  16  -8.043  -1.527   6.101
  119    HE3  LYS  16           HE1      LYS  16  -8.980  -2.743   5.239
  120    HZ1  LYS  16           HZ1      LYS  16  -7.387  -2.661   3.438
  121    HZ2  LYS  16           HZ2      LYS  16  -6.598  -3.001   4.895
  122    HZ3  LYS  16           HZ3      LYS  16  -6.502  -1.454   4.229
  123    H    LEU  17           HN       LEU  17 -10.781   1.978   0.067
  124    HA   LEU  17           HA       LEU  17  -8.444   1.358  -1.356
  125    HB2  LEU  17           HB2      LEU  17 -10.689   1.723  -2.347
  126    HB3  LEU  17           HB1      LEU  17 -10.555   3.427  -1.973
  127    HG   LEU  17           HG       LEU  17  -8.646   3.605  -3.535
  128   HD11  LEU  17          HD11      LEU  17  -9.249   0.693  -3.984
  129   HD12  LEU  17          HD12      LEU  17  -7.704   1.439  -3.566
  130   HD13  LEU  17          HD13      LEU  17  -8.396   1.684  -5.165
  131   HD21  LEU  17          HD21      LEU  17 -11.147   2.408  -4.716
  132   HD22  LEU  17          HD22      LEU  17  -9.973   3.413  -5.567
  133   HD23  LEU  17          HD23      LEU  17 -10.930   4.096  -4.253
  134    H    ALA  18           HN       ALA  18  -9.576   4.351   0.144
  135    HA   ALA  18           HA       ALA  18  -7.361   5.956  -0.586
  136    HB1  ALA  18           HB1      ALA  18  -9.196   6.200   1.802
  137    HB2  ALA  18           HB2      ALA  18  -9.475   6.904   0.210
  138    HB3  ALA  18           HB3      ALA  18  -8.120   7.457   1.193
  139    H    LYS  19           HN       LYS  19  -8.047   3.859   2.154
  140    HA   LYS  19           HA       LYS  19  -5.717   4.426   3.633
  141    HB2  LYS  19           HB2      LYS  19  -7.653   3.299   4.618
  142    HB3  LYS  19           HB1      LYS  19  -7.407   1.919   3.559
  143    HG2  LYS  19           HG2      LYS  19  -6.600   1.458   5.799
  144    HG3  LYS  19           HG1      LYS  19  -5.271   1.458   4.639
  145    HD2  LYS  19           HD2      LYS  19  -4.700   3.753   5.320
  146    HD3  LYS  19           HD1      LYS  19  -6.008   3.714   6.507
  147    HE2  LYS  19           HE2      LYS  19  -4.931   1.868   7.658
  148    HE3  LYS  19           HE1      LYS  19  -3.654   1.833   6.445
  149    HZ1  LYS  19           HZ1      LYS  19  -2.991   4.053   7.130
  150    HZ2  LYS  19           HZ2      LYS  19  -2.950   2.986   8.441
  151    HZ3  LYS  19           HZ3      LYS  19  -4.222   4.087   8.290
  152    H    0A1  20           HN       0A1  20  -6.436   2.063   1.103
  153    HA   0A1  20           HA       0A1  20  -4.004   0.665   1.152
  154   HBC1  0A1  20           HB1      0A1  20  -5.908   1.233  -1.136
  155   HBC2  0A1  20           HB2      0A1  20  -5.896  -0.188  -0.101
  156    HD1  0A1  20           HD1      0A1  20  -4.898   1.083  -3.218
  157    HD2  0A1  20           HD2      0A1  20  -3.642  -1.571  -0.147
  158    HE1  0A1  20           HE1      0A1  20  -3.423  -0.046  -4.814
  159    HE2  0A1  20           HE2      0A1  20  -2.161  -2.722  -1.737
  160   HMC1  0A1  20           HM1      0A1  20  -2.201  -2.956  -6.125
  161   HMC2  0A1  20           HM2      0A1  20  -1.903  -1.214  -6.131
  162   HMC3  0A1  20           HM3      0A1  20  -3.445  -1.838  -5.555
  163    H    GLN  21           HN       GLN  21  -4.995   3.521  -0.700
  164    HA   GLN  21           HA       GLN  21  -2.561   3.914  -2.052
  165    HB2  GLN  21           HB2      GLN  21  -4.768   5.805  -1.269
  166    HB3  GLN  21           HB1      GLN  21  -3.381   6.313  -2.222
  167    HG2  GLN  21           HG2      GLN  21  -5.413   4.225  -2.946
  168    HG3  GLN  21           HG1      GLN  21  -5.226   5.818  -3.676
  169   HE21  GLN  21          HE21      GLN  21  -5.131   3.186  -4.921
  170   HE22  GLN  21          HE22      GLN  21  -3.589   3.062  -5.689
  171    H    ALA  22           HN       ALA  22  -3.795   5.276   0.959
  172    HA   ALA  22           HA       ALA  22  -1.581   6.899   1.539
  173    HB1  ALA  22           HB1      ALA  22  -3.461   5.591   3.502
  174    HB2  ALA  22           HB2      ALA  22  -3.769   7.102   2.648
  175    HB3  ALA  22           HB3      ALA  22  -2.441   6.997   3.804
  176    H    ASP  23           HN       ASP  23  -2.246   3.520   2.277
  177    HA   ASP  23           HA       ASP  23   0.041   3.164   3.953
  178    HB2  ASP  23           HB2      ASP  23  -2.128   1.761   3.881
  179    HB3  ASP  23           HB1      ASP  23  -1.392   0.947   2.507
  180    H    LEU  24           HN       LEU  24  -0.637   2.836   0.537
  181    HA   LEU  24           HA       LEU  24   1.730   1.562  -0.271
  182    HB2  LEU  24           HB2      LEU  24  -0.126   3.479  -1.632
  183    HB3  LEU  24           HB1      LEU  24   1.343   2.943  -2.421
  184    HG   LEU  24           HG       LEU  24  -0.896   1.143  -1.493
  185   HD11  LEU  24          HD11      LEU  24  -1.328   0.858  -3.881
  186   HD12  LEU  24          HD12      LEU  24  -0.074   2.042  -4.249
  187   HD13  LEU  24          HD13      LEU  24  -1.529   2.538  -3.386
  188   HD21  LEU  24          HD21      LEU  24   1.282   0.037  -1.416
  189   HD22  LEU  24          HD22      LEU  24   1.606   0.547  -3.071
  190   HD23  LEU  24          HD23      LEU  24   0.302  -0.592  -2.740
  191    H    ALA  25           HN       ALA  25   1.034   4.881   0.583
  192    HA   ALA  25           HA       ALA  25   3.316   6.091  -0.494
  193    HB1  ALA  25           HB1      ALA  25   1.402   7.372   0.311
  194    HB2  ALA  25           HB2      ALA  25   2.892   7.908   1.087
  195    HB3  ALA  25           HB3      ALA  25   1.763   6.877   1.966
  196    H    LYS  26           HN       LYS  26   2.778   4.359   2.463
  197    HA   LYS  26           HA       LYS  26   5.377   4.917   3.561
  198    HB2  LYS  26           HB2      LYS  26   3.304   2.854   4.336
  199    HB3  LYS  26           HB1      LYS  26   4.747   3.235   5.259
  200    HG2  LYS  26           HG2      LYS  26   3.934   5.502   5.621
  201    HG3  LYS  26           HG1      LYS  26   2.493   5.140   4.665
  202    HD2  LYS  26           HD2      LYS  26   1.836   3.433   6.272
  203    HD3  LYS  26           HD1      LYS  26   3.300   3.730   7.209
  204    HE2  LYS  26           HE2      LYS  26   1.115   5.743   6.694
  205    HE3  LYS  26           HE1      LYS  26   1.322   4.827   8.182
  206    HZ1  LYS  26           HZ1      LYS  26   3.246   6.787   7.054
  207    HZ2  LYS  26           HZ2      LYS  26   3.498   5.875   8.456
  208    HZ3  LYS  26           HZ3      LYS  26   2.256   7.020   8.404
  209    H    0A1  27           HN       0A1  27   3.764   2.184   2.002
  210    HA   0A1  27           HA       0A1  27   5.885   0.351   2.176
  211   HBC1  0A1  27           HB1      0A1  27   3.535   0.552   0.295
  212   HBC2  0A1  27           HB2      0A1  27   3.692  -0.467   1.719
  213    HD1  0A1  27           HD1      0A1  27   3.763  -0.472  -1.752
  214    HD2  0A1  27           HD2      0A1  27   5.798  -2.139   1.587
  215    HE1  0A1  27           HE1      0A1  27   4.572  -2.293  -3.172
  216    HE2  0A1  27           HE2      0A1  27   6.616  -3.982   0.178
  217   HMC1  0A1  27           HM1      0A1  27   5.155  -5.581  -3.687
  218   HMC2  0A1  27           HM2      0A1  27   5.616  -4.013  -4.358
  219   HMC3  0A1  27           HM3      0A1  27   4.254  -4.126  -3.248
  220    H    GLN  28           HN       GLN  28   4.872   2.374  -0.586
  221    HA   GLN  28           HA       GLN  28   6.917   1.454  -2.296
  222    HB2  GLN  28           HB2      GLN  28   5.281   3.985  -2.429
  223    HB3  GLN  28           HB1      GLN  28   6.281   3.361  -3.734
  224    HG2  GLN  28           HG2      GLN  28   4.905   1.359  -3.854
  225    HG3  GLN  28           HG1      GLN  28   3.922   1.946  -2.513
  226   HE21  GLN  28          HE21      GLN  28   3.123   1.264  -5.218
  227   HE22  GLN  28          HE22      GLN  28   2.403   2.692  -5.884
  228    H    LYS  29           HN       LYS  29   6.871   3.902   0.147
  229    HA   LYS  29           HA       LYS  29   9.050   5.462  -0.669
  230    HB2  LYS  29           HB2      LYS  29   7.512   6.141   1.099
  231    HB3  LYS  29           HB1      LYS  29   8.025   4.788   2.095
  232    HG2  LYS  29           HG2      LYS  29  10.275   5.737   2.193
  233    HG3  LYS  29           HG1      LYS  29   9.722   7.112   1.244
  234    HD2  LYS  29           HD2      LYS  29   8.651   6.298   3.945
  235    HD3  LYS  29           HD1      LYS  29   9.774   7.625   3.647
  236    HE2  LYS  29           HE2      LYS  29   8.104   8.757   2.291
  237    HE3  LYS  29           HE1      LYS  29   6.986   7.414   2.514
  238    HZ1  LYS  29           HZ1      LYS  29   6.464   9.219   4.004
  239    HZ2  LYS  29           HZ2      LYS  29   8.023   9.191   4.655
  240    HZ3  LYS  29           HZ3      LYS  29   6.984   7.880   4.893
  241    H    ASP  30           HN       ASP  30   8.935   2.844   1.745
  242    HA   ASP  30           HA       ASP  30  11.757   2.593   1.937
  243    HB2  ASP  30           HB2      ASP  30  10.113   1.880   3.695
  244    HB3  ASP  30           HB1      ASP  30   9.666   0.529   2.662
  245    H    LEU  31           HN       LEU  31   9.296   1.106  -0.040
  246    HA   LEU  31           HA       LEU  31  10.764  -1.043  -1.071
  247    HB2  LEU  31           HB2      LEU  31   8.306  -0.724  -1.281
  248    HB3  LEU  31           HB1      LEU  31   8.608   0.550  -2.445
  249    HG   LEU  31           HG       LEU  31   9.809  -1.205  -3.840
  250   HD11  LEU  31          HD11      LEU  31   8.437  -2.975  -1.836
  251   HD12  LEU  31          HD12      LEU  31  10.153  -2.928  -2.243
  252   HD13  LEU  31          HD13      LEU  31   8.986  -3.530  -3.417
  253   HD21  LEU  31          HD21      LEU  31   6.848  -1.479  -3.351
  254   HD22  LEU  31          HD22      LEU  31   7.712  -2.029  -4.787
  255   HD23  LEU  31          HD23      LEU  31   7.624  -0.308  -4.418
  256    H    ALA  32           HN       ALA  32  10.627   2.338  -1.996
  257    HA   ALA  32           HA       ALA  32  11.939   2.137  -4.477
  258    HB1  ALA  32           HB1      ALA  32  11.957   4.438  -2.527
  259    HB2  ALA  32           HB2      ALA  32  10.743   4.147  -3.773
  260    HB3  ALA  32           HB3      ALA  32  12.405   4.518  -4.231
  261    H    ASP  33           HN       ASP  33  13.120   2.168  -1.196
  262    HA   ASP  33           HA       ASP  33  15.891   2.447  -1.941
  263    HB2  ASP  33           HB2      ASP  33  15.036   3.177   0.279
  264    HB3  ASP  33           HB1      ASP  33  14.673   1.497   0.669
  265    H    0A1  34           HN       0A1  34  13.639  -0.105  -1.167
  266    HA   0A1  34           HA       0A1  34  15.417  -2.270  -0.998
  267   HBC1  0A1  34           HB1      0A1  34  12.540  -2.263  -1.896
  268   HBC2  0A1  34           HB2      0A1  34  13.066  -2.294  -0.221
  269    HD1  0A1  34           HD1      0A1  34  11.948  -4.267  -2.861
  270    HD2  0A1  34           HD2      0A1  34  14.783  -4.282   0.309
  271    HE1  0A1  34           HE1      0A1  34  12.006  -6.717  -2.935
  272    HE2  0A1  34           HE2      0A1  34  14.853  -6.732   0.247
  273   HMC1  0A1  34           HM1      0A1  34  14.997  -9.644  -1.540
  274   HMC2  0A1  34           HM2      0A1  34  14.635  -9.068   0.088
  275   HMC3  0A1  34           HM3      0A1  34  15.464  -8.015  -1.049
  276    HN1  NH2  35           HN1      NH2  35  14.228  -1.203  -3.093
  277    HN2  NH2  35           HN2      NH2  35  14.168  -0.945  -4.800
  Start of MODEL   19
    1    H1   ACE   0           HA1      ACE   0  12.379  -9.777   3.800
    2    H2   ACE   0           HA2      ACE   0  13.561  -8.875   4.747
    3    H3   ACE   0           HA3      ACE   0  13.991  -9.398   3.120
    4    HA   PRO   1           HA       PRO   1  11.593  -6.026   1.291
    5    HB2  PRO   1           HB2      PRO   1   8.918  -7.232   1.177
    6    HB3  PRO   1           HB1      PRO   1   9.984  -6.743  -0.151
    7    HG2  PRO   1           HG2      PRO   1   9.465  -9.320   0.407
    8    HG3  PRO   1           HG1      PRO   1  11.006  -8.768  -0.277
    9    HD2  PRO   1           HD2      PRO   1  10.361  -9.554   2.523
   10    HD3  PRO   1           HD1      PRO   1  11.840  -9.827   1.581
   11    HA   PRO   2           HA       PRO   2   9.388  -3.752   4.442
   12    HB2  PRO   2           HB2      PRO   2   7.752  -2.500   2.328
   13    HB3  PRO   2           HB1      PRO   2   8.892  -1.748   3.456
   14    HG2  PRO   2           HG2      PRO   2   9.436  -1.978   0.860
   15    HG3  PRO   2           HG1      PRO   2  10.694  -2.104   2.106
   16    HD2  PRO   2           HD2      PRO   2   9.364  -4.268   0.542
   17    HD3  PRO   2           HD1      PRO   2  11.060  -4.112   1.046
   18    H    THR   3           HN       THR   3   7.181  -3.347   5.269
   19    HA   THR   3           HA       THR   3   5.494  -5.605   5.035
   20    HB   THR   3           HB       THR   3   3.874  -4.129   6.332
   21    HG1  THR   3           HG1      THR   3   4.942  -2.145   5.489
   22   HG21  THR   3          HG21      THR   3   5.235  -4.198   8.384
   23   HG22  THR   3          HG22      THR   3   6.670  -4.501   7.405
   24   HG23  THR   3          HG23      THR   3   5.367  -5.690   7.453
   25    H    LYS   4           HN       LYS   4   4.283  -6.038   3.274
   26    HA   LYS   4           HA       LYS   4   3.594  -3.864   1.502
   27    HB2  LYS   4           HB2      LYS   4   2.797  -5.686  -0.017
   28    HB3  LYS   4           HB1      LYS   4   4.502  -5.744   0.374
   29    HG2  LYS   4           HG2      LYS   4   2.744  -7.346   2.101
   30    HG3  LYS   4           HG1      LYS   4   2.861  -7.870   0.421
   31    HD2  LYS   4           HD2      LYS   4   5.337  -7.841   0.645
   32    HD3  LYS   4           HD1      LYS   4   5.140  -7.471   2.360
   33    HE2  LYS   4           HE2      LYS   4   5.525  -9.855   1.996
   34    HE3  LYS   4           HE1      LYS   4   3.930  -9.559   2.684
   35    HZ1  LYS   4           HZ1      LYS   4   3.815 -11.182   0.919
   36    HZ2  LYS   4           HZ2      LYS   4   4.519 -10.103  -0.176
   37    HZ3  LYS   4           HZ3      LYS   4   2.986  -9.784   0.459
   38    HA   PRO   5           HA       PRO   5  -0.545  -3.633   2.879
   39    HB2  PRO   5           HB2      PRO   5  -1.470  -2.338   0.532
   40    HB3  PRO   5           HB1      PRO   5  -0.832  -1.567   1.990
   41    HG2  PRO   5           HG2      PRO   5   0.353  -1.526  -0.520
   42    HG3  PRO   5           HG1      PRO   5   1.134  -1.109   1.015
   43    HD2  PRO   5           HD2      PRO   5   1.290  -3.627  -0.552
   44    HD3  PRO   5           HD1      PRO   5   2.519  -2.830   0.451
   45    H    THR   6           HN       THR   6  -2.801  -4.132   2.290
   46    HA   THR   6           HA       THR   6  -2.935  -6.514   0.636
   47    HB   THR   6           HB       THR   6  -4.041  -6.548   2.827
   48    HG1  THR   6           HG1      THR   6  -5.612  -7.752   2.059
   49   HG21  THR   6          HG21      THR   6  -6.103  -5.266   3.208
   50   HG22  THR   6          HG22      THR   6  -5.858  -4.433   1.675
   51   HG23  THR   6          HG23      THR   6  -4.711  -4.207   2.992
   52    H    LYS   7           HN       LYS   7  -4.042  -6.674  -1.241
   53    HA   LYS   7           HA       LYS   7  -4.508  -4.216  -2.659
   54    HB2  LYS   7           HB2      LYS   7  -5.017  -7.052  -3.575
   55    HB3  LYS   7           HB1      LYS   7  -4.874  -5.628  -4.596
   56    HG2  LYS   7           HG2      LYS   7  -2.676  -6.838  -2.927
   57    HG3  LYS   7           HG1      LYS   7  -2.850  -6.966  -4.678
   58    HD2  LYS   7           HD2      LYS   7  -2.583  -4.561  -4.899
   59    HD3  LYS   7           HD1      LYS   7  -2.488  -4.390  -3.150
   60    HE2  LYS   7           HE2      LYS   7  -0.274  -4.306  -4.180
   61    HE3  LYS   7           HE1      LYS   7  -0.440  -5.694  -3.108
   62    HZ1  LYS   7           HZ1      LYS   7   0.664  -6.321  -5.141
   63    HZ2  LYS   7           HZ2      LYS   7  -0.618  -5.740  -6.072
   64    HZ3  LYS   7           HZ3      LYS   7  -0.844  -7.080  -5.067
   65    HA   PRO   8           HA       PRO   8  -8.814  -4.216  -1.563
   66    HB2  PRO   8           HB2      PRO   8  -9.313  -1.953  -3.209
   67    HB3  PRO   8           HB1      PRO   8  -9.029  -1.975  -1.463
   68    HG2  PRO   8           HG2      PRO   8  -7.350  -0.873  -3.374
   69    HG3  PRO   8           HG1      PRO   8  -6.932  -1.236  -1.691
   70    HD2  PRO   8           HD2      PRO   8  -6.263  -2.731  -4.159
   71    HD3  PRO   8           HD1      PRO   8  -5.389  -2.622  -2.619
   72    H    GLY   9           HN       GLY   9  -9.445  -6.082  -2.667
   73    HA2  GLY   9           HA2      GLY   9 -10.401  -5.696  -5.415
   74    HA3  GLY   9           HA1      GLY   9 -10.212  -7.243  -4.609
   75    H    ASP  10           HN       ASP  10 -11.612  -7.568  -2.708
   76    HA   ASP  10           HA       ASP  10 -14.341  -6.876  -3.366
   77    HB2  ASP  10           HB2      ASP  10 -13.876  -9.169  -2.736
   78    HB3  ASP  10           HB1      ASP  10 -13.168  -8.645  -1.215
   79    H    ASN  11           HN       ASN  11 -11.930  -6.058  -1.053
   80    HA   ASN  11           HA       ASN  11 -13.814  -4.507   0.558
   81    HB2  ASN  11           HB2      ASN  11 -11.907  -6.028   1.506
   82    HB3  ASN  11           HB1      ASN  11 -10.858  -4.674   1.100
   83   HD21  ASN  11          HD21      ASN  11 -11.433  -5.762   3.698
   84   HD22  ASN  11          HD22      ASN  11 -12.140  -4.490   4.634
   85    H    ALA  12           HN       ALA  12 -12.940  -3.888  -2.225
   86    HA   ALA  12           HA       ALA  12 -11.136  -1.686  -2.165
   87    HB1  ALA  12           HB1      ALA  12 -11.441  -3.087  -4.132
   88    HB2  ALA  12           HB2      ALA  12 -11.739  -1.385  -4.490
   89    HB3  ALA  12           HB3      ALA  12 -13.095  -2.496  -4.291
   90    H    THR  13           HN       THR  13 -13.428  -1.429  -0.392
   91    HA   THR  13           HA       THR  13 -15.264   0.509  -1.237
   92    HB   THR  13           HB       THR  13 -15.405   1.118   1.193
   93    HG1  THR  13           HG1      THR  13 -13.797  -0.992   1.966
   94   HG21  THR  13          HG21      THR  13 -15.421  -1.844   0.635
   95   HG22  THR  13          HG22      THR  13 -16.737  -0.726   0.281
   96   HG23  THR  13          HG23      THR  13 -16.262  -1.030   1.952
   97    HA   PRO  14           HA       PRO  14 -12.968   4.266  -1.767
   98    HB2  PRO  14           HB2      PRO  14 -14.935   5.472   0.133
   99    HB3  PRO  14           HB1      PRO  14 -14.453   6.014  -1.487
  100    HG2  PRO  14           HG2      PRO  14 -16.787   4.830  -1.097
  101    HG3  PRO  14           HG1      PRO  14 -15.826   4.518  -2.555
  102    HD2  PRO  14           HD2      PRO  14 -16.256   2.787  -0.182
  103    HD3  PRO  14           HD1      PRO  14 -16.018   2.341  -1.883
  104    H    GLU  15           HN       GLU  15 -13.990   3.350   1.472
  105    HA   GLU  15           HA       GLU  15 -12.180   4.957   2.917
  106    HB2  GLU  15           HB2      GLU  15 -13.579   2.400   3.641
  107    HB3  GLU  15           HB1      GLU  15 -12.699   3.405   4.778
  108    HG2  GLU  15           HG2      GLU  15 -15.125   4.216   3.200
  109    HG3  GLU  15           HG1      GLU  15 -15.074   3.818   4.913
  110    H    LYS  16           HN       LYS  16 -12.094   1.478   2.151
  111    HA   LYS  16           HA       LYS  16  -9.505   1.094   3.277
  112    HB2  LYS  16           HB2      LYS  16 -11.219  -0.692   3.060
  113    HB3  LYS  16           HB1      LYS  16 -11.007  -0.654   1.320
  114    HG2  LYS  16           HG2      LYS  16  -9.780  -2.506   2.174
  115    HG3  LYS  16           HG1      LYS  16  -8.622  -1.279   1.657
  116    HD2  LYS  16           HD2      LYS  16  -7.906  -2.191   3.765
  117    HD3  LYS  16           HD1      LYS  16  -8.440  -0.530   4.017
  118    HE2  LYS  16           HE2      LYS  16 -10.580  -1.328   4.860
  119    HE3  LYS  16           HE1      LYS  16 -10.094  -2.995   4.559
  120    HZ1  LYS  16           HZ1      LYS  16  -8.254  -2.640   6.149
  121    HZ2  LYS  16           HZ2      LYS  16  -9.780  -2.501   6.856
  122    HZ3  LYS  16           HZ3      LYS  16  -8.884  -1.110   6.508
  123    H    LEU  17           HN       LEU  17 -10.753   1.674   0.066
  124    HA   LEU  17           HA       LEU  17  -8.434   1.272  -1.426
  125    HB2  LEU  17           HB2      LEU  17 -10.682   1.563  -2.371
  126    HB3  LEU  17           HB1      LEU  17 -10.689   3.232  -1.844
  127    HG   LEU  17           HG       LEU  17  -8.808   3.692  -3.406
  128   HD11  LEU  17          HD11      LEU  17  -8.447   1.992  -5.212
  129   HD12  LEU  17          HD12      LEU  17  -9.289   0.825  -4.191
  130   HD13  LEU  17          HD13      LEU  17  -7.781   1.557  -3.641
  131   HD21  LEU  17          HD21      LEU  17 -11.098   4.163  -4.040
  132   HD22  LEU  17          HD22      LEU  17 -11.305   2.505  -4.600
  133   HD23  LEU  17          HD23      LEU  17 -10.187   3.584  -5.435
  134    H    ALA  18           HN       ALA  18  -9.701   4.200   0.136
  135    HA   ALA  18           HA       ALA  18  -7.586   5.911  -0.604
  136    HB1  ALA  18           HB1      ALA  18  -9.710   6.767   0.217
  137    HB2  ALA  18           HB2      ALA  18  -8.384   7.359   1.215
  138    HB3  ALA  18           HB3      ALA  18  -9.410   6.050   1.798
  139    H    LYS  19           HN       LYS  19  -8.059   3.761   2.156
  140    HA   LYS  19           HA       LYS  19  -5.786   4.466   3.634
  141    HB2  LYS  19           HB2      LYS  19  -7.541   2.954   4.498
  142    HB3  LYS  19           HB1      LYS  19  -7.044   1.726   3.339
  143    HG2  LYS  19           HG2      LYS  19  -4.711   2.006   4.470
  144    HG3  LYS  19           HG1      LYS  19  -5.655   2.680   5.798
  145    HD2  LYS  19           HD2      LYS  19  -6.997   0.631   5.872
  146    HD3  LYS  19           HD1      LYS  19  -6.037  -0.040   4.552
  147    HE2  LYS  19           HE2      LYS  19  -5.104   0.662   7.329
  148    HE3  LYS  19           HE1      LYS  19  -5.209  -0.941   6.606
  149    HZ1  LYS  19           HZ1      LYS  19  -3.517  -0.205   4.980
  150    HZ2  LYS  19           HZ2      LYS  19  -2.947  -0.233   6.568
  151    HZ3  LYS  19           HZ3      LYS  19  -3.346   1.239   5.842
  152    H    0A1  20           HN       0A1  20  -6.242   2.002   1.127
  153    HA   0A1  20           HA       0A1  20  -3.624   1.019   1.076
  154   HBC1  0A1  20           HB1      0A1  20  -5.718   1.148  -1.103
  155   HBC2  0A1  20           HB2      0A1  20  -5.448  -0.178   0.020
  156    HD1  0A1  20           HD1      0A1  20  -4.737   1.072  -3.210
  157    HD2  0A1  20           HD2      0A1  20  -3.100  -1.296  -0.080
  158    HE1  0A1  20           HE1      0A1  20  -3.208   0.024  -4.816
  159    HE2  0A1  20           HE2      0A1  20  -1.562  -2.359  -1.674
  160   HMC1  0A1  20           HM1      0A1  20  -1.649  -2.705  -6.098
  161   HMC2  0A1  20           HM2      0A1  20  -1.498  -0.946  -6.091
  162   HMC3  0A1  20           HM3      0A1  20  -2.991  -1.698  -5.546
  163    H    GLN  21           HN       GLN  21  -5.148   3.618  -0.774
  164    HA   GLN  21           HA       GLN  21  -2.993   4.194  -2.474
  165    HB2  GLN  21           HB2      GLN  21  -5.146   6.026  -1.397
  166    HB3  GLN  21           HB1      GLN  21  -4.087   6.413  -2.741
  167    HG2  GLN  21           HG2      GLN  21  -4.983   4.459  -3.958
  168    HG3  GLN  21           HG1      GLN  21  -6.090   4.178  -2.619
  169   HE21  GLN  21          HE21      GLN  21  -6.646   4.742  -5.408
  170   HE22  GLN  21          HE22      GLN  21  -7.630   6.162  -5.432
  171    H    ALA  22           HN       ALA  22  -3.840   5.481   0.708
  172    HA   ALA  22           HA       ALA  22  -1.604   7.284   0.779
  173    HB1  ALA  22           HB1      ALA  22  -2.308   7.763   3.052
  174    HB2  ALA  22           HB2      ALA  22  -3.396   6.374   3.029
  175    HB3  ALA  22           HB3      ALA  22  -3.702   7.755   1.973
  176    H    ASP  23           HN       ASP  23  -2.201   4.009   1.708
  177    HA   ASP  23           HA       ASP  23   0.017   3.789   3.516
  178    HB2  ASP  23           HB2      ASP  23  -2.039   2.380   3.658
  179    HB3  ASP  23           HB1      ASP  23  -1.554   1.586   2.164
  180    H    LEU  24           HN       LEU  24  -0.498   3.405   0.100
  181    HA   LEU  24           HA       LEU  24   1.862   2.018  -0.541
  182    HB2  LEU  24           HB2      LEU  24   0.301   4.075  -2.090
  183    HB3  LEU  24           HB1      LEU  24   1.676   3.212  -2.750
  184    HG   LEU  24           HG       LEU  24  -0.913   1.971  -1.826
  185   HD11  LEU  24          HD11      LEU  24  -1.106   3.211  -3.917
  186   HD12  LEU  24          HD12      LEU  24  -1.241   1.473  -4.184
  187   HD13  LEU  24          HD13      LEU  24   0.260   2.312  -4.579
  188   HD21  LEU  24          HD21      LEU  24   0.012  -0.100  -2.791
  189   HD22  LEU  24          HD22      LEU  24   0.931   0.466  -1.397
  190   HD23  LEU  24          HD23      LEU  24   1.556   0.721  -3.025
  191    H    ALA  25           HN       ALA  25   1.225   5.354   0.255
  192    HA   ALA  25           HA       ALA  25   3.714   6.440  -0.502
  193    HB1  ALA  25           HB1      ALA  25   3.138   8.299   0.988
  194    HB2  ALA  25           HB2      ALA  25   1.810   7.345   1.652
  195    HB3  ALA  25           HB3      ALA  25   1.780   7.843  -0.040
  196    H    LYS  26           HN       LYS  26   2.749   4.446   2.083
  197    HA   LYS  26           HA       LYS  26   5.139   4.939   3.669
  198    HB2  LYS  26           HB2      LYS  26   2.887   2.939   4.004
  199    HB3  LYS  26           HB1      LYS  26   4.196   3.187   5.149
  200    HG2  LYS  26           HG2      LYS  26   2.314   5.386   4.358
  201    HG3  LYS  26           HG1      LYS  26   1.973   4.272   5.683
  202    HD2  LYS  26           HD2      LYS  26   4.464   5.961   5.495
  203    HD3  LYS  26           HD1      LYS  26   3.016   6.431   6.387
  204    HE2  LYS  26           HE2      LYS  26   3.234   4.392   7.758
  205    HE3  LYS  26           HE1      LYS  26   4.714   3.987   6.890
  206    HZ1  LYS  26           HZ1      LYS  26   5.150   5.074   9.015
  207    HZ2  LYS  26           HZ2      LYS  26   4.306   6.444   8.501
  208    HZ3  LYS  26           HZ3      LYS  26   5.733   5.990   7.720
  209    H    0A1  27           HN       0A1  27   3.588   2.271   1.930
  210    HA   0A1  27           HA       0A1  27   5.623   0.386   2.273
  211   HBC1  0A1  27           HB1      0A1  27   3.503   0.629   0.135
  212   HBC2  0A1  27           HB2      0A1  27   3.418  -0.319   1.614
  213    HD1  0A1  27           HD1      0A1  27   5.413  -2.085   1.852
  214    HD2  0A1  27           HD2      0A1  27   3.975  -0.498  -1.821
  215    HE1  0A1  27           HE1      0A1  27   6.352  -4.029   0.662
  216    HE2  0A1  27           HE2      0A1  27   4.900  -2.423  -3.023
  217   HMC1  0A1  27           HM1      0A1  27   5.376  -5.764  -3.275
  218   HMC2  0A1  27           HM2      0A1  27   5.987  -4.255  -3.958
  219   HMC3  0A1  27           HM3      0A1  27   4.488  -4.255  -3.038
  220    H    GLN  28           HN       GLN  28   4.914   2.359  -0.625
  221    HA   GLN  28           HA       GLN  28   7.119   1.359  -2.078
  222    HB2  GLN  28           HB2      GLN  28   5.384   3.789  -2.447
  223    HB3  GLN  28           HB1      GLN  28   6.674   3.366  -3.568
  224    HG2  GLN  28           HG2      GLN  28   5.612   1.249  -4.046
  225    HG3  GLN  28           HG1      GLN  28   4.354   1.585  -2.859
  226   HE21  GLN  28          HE21      GLN  28   2.784   1.345  -4.481
  227   HE22  GLN  28          HE22      GLN  28   2.490   2.597  -5.635
  228    H    LYS  29           HN       LYS  29   6.791   3.991   0.170
  229    HA   LYS  29           HA       LYS  29   9.151   5.378  -0.454
  230    HB2  LYS  29           HB2      LYS  29   7.349   6.295   0.940
  231    HB3  LYS  29           HB1      LYS  29   7.703   5.104   2.183
  232    HG2  LYS  29           HG2      LYS  29   9.889   6.063   2.522
  233    HG3  LYS  29           HG1      LYS  29   9.603   7.216   1.221
  234    HD2  LYS  29           HD2      LYS  29   7.968   7.026   3.748
  235    HD3  LYS  29           HD1      LYS  29   9.263   8.191   3.474
  236    HE2  LYS  29           HE2      LYS  29   6.731   7.949   1.849
  237    HE3  LYS  29           HE1      LYS  29   7.057   9.177   3.068
  238    HZ1  LYS  29           HZ1      LYS  29   7.469  10.056   0.884
  239    HZ2  LYS  29           HZ2      LYS  29   8.537   8.797   0.522
  240    HZ3  LYS  29           HZ3      LYS  29   8.937   9.928   1.713
  241    H    ASP  30           HN       ASP  30   8.464   2.972   2.084
  242    HA   ASP  30           HA       ASP  30  11.169   2.654   2.874
  243    HB2  ASP  30           HB2      ASP  30   9.097   2.025   4.206
  244    HB3  ASP  30           HB1      ASP  30   8.978   0.597   3.184
  245    H    LEU  31           HN       LEU  31   9.166   1.187   0.447
  246    HA   LEU  31           HA       LEU  31  10.751  -1.011  -0.258
  247    HB2  LEU  31           HB2      LEU  31   8.397  -0.568  -0.967
  248    HB3  LEU  31           HB1      LEU  31   9.001   0.666  -2.051
  249    HG   LEU  31           HG       LEU  31  10.359  -1.192  -3.161
  250   HD11  LEU  31          HD11      LEU  31   9.385  -3.448  -2.914
  251   HD12  LEU  31          HD12      LEU  31   8.426  -2.854  -1.558
  252   HD13  LEU  31          HD13      LEU  31  10.185  -2.877  -1.452
  253   HD21  LEU  31          HD21      LEU  31   8.452  -1.881  -4.522
  254   HD22  LEU  31          HD22      LEU  31   8.407  -0.152  -4.177
  255   HD23  LEU  31          HD23      LEU  31   7.348  -1.254  -3.297
  256    H    ALA  32           HN       ALA  32  10.925   2.371  -1.144
  257    HA   ALA  32           HA       ALA  32  12.725   2.150  -3.293
  258    HB1  ALA  32           HB1      ALA  32  13.189   4.511  -2.932
  259    HB2  ALA  32           HB2      ALA  32  12.407   4.434  -1.354
  260    HB3  ALA  32           HB3      ALA  32  11.460   4.187  -2.820
  261    H    ASP  33           HN       ASP  33  13.224   2.206   0.178
  262    HA   ASP  33           HA       ASP  33  16.097   2.383  -0.044
  263    HB2  ASP  33           HB2      ASP  33  14.869   3.270   1.933
  264    HB3  ASP  33           HB1      ASP  33  14.406   1.624   2.351
  265    H    0A1  34           HN       0A1  34  13.660  -0.068   0.252
  266    HA   0A1  34           HA       0A1  34  15.264  -2.323   0.747
  267   HBC1  0A1  34           HB1      0A1  34  12.627  -1.951  -0.644
  268   HBC2  0A1  34           HB2      0A1  34  12.912  -2.523   0.992
  269    HD1  0A1  34           HD1      0A1  34  12.009  -3.517  -2.189
  270    HD2  0A1  34           HD2      0A1  34  14.492  -4.719   1.043
  271    HE1  0A1  34           HE1      0A1  34  11.960  -5.821  -3.022
  272    HE2  0A1  34           HE2      0A1  34  14.459  -7.021   0.226
  273   HMC1  0A1  34           HM1      0A1  34  13.344  -8.635  -0.040
  274   HMC2  0A1  34           HM2      0A1  34  14.813  -8.690  -1.017
  275   HMC3  0A1  34           HM3      0A1  34  13.502  -9.815  -1.346
  276    HN1  NH2  35           HN1      NH2  35  14.467  -1.001  -1.692
  277    HN2  NH2  35           HN2      NH2  35  15.635  -2.149  -2.243
  Start of MODEL   20
    1    H1   ACE   0           HA1      ACE   0  14.303  -7.794   3.100
    2    H2   ACE   0           HA2      ACE   0  13.502  -8.630   1.773
    3    H3   ACE   0           HA3      ACE   0  12.762  -8.662   3.372
    4    HA   PRO   1           HA       PRO   1  11.105  -5.031   0.821
    5    HB2  PRO   1           HB2      PRO   1   8.545  -6.006   0.625
    6    HB3  PRO   1           HB1      PRO   1   9.778  -6.216  -0.630
    7    HG2  PRO   1           HG2      PRO   1   8.837  -8.133   1.428
    8    HG3  PRO   1           HG1      PRO   1   9.312  -8.421  -0.256
    9    HD2  PRO   1           HD2      PRO   1  10.925  -8.986   1.852
   10    HD3  PRO   1           HD1      PRO   1  11.537  -8.535   0.249
   11    HA   PRO   2           HA       PRO   2   9.170  -3.529   4.545
   12    HB2  PRO   2           HB2      PRO   2   7.744  -1.442   3.562
   13    HB3  PRO   2           HB1      PRO   2   9.512  -1.415   3.680
   14    HG2  PRO   2           HG2      PRO   2   7.792  -1.797   1.309
   15    HG3  PRO   2           HG1      PRO   2   9.374  -1.013   1.452
   16    HD2  PRO   2           HD2      PRO   2   8.930  -3.575   0.482
   17    HD3  PRO   2           HD1      PRO   2  10.484  -2.940   1.047
   18    H    THR   3           HN       THR   3   6.917  -2.791   5.342
   19    HA   THR   3           HA       THR   3   5.127  -4.921   5.105
   20    HB   THR   3           HB       THR   3   3.492  -3.318   6.213
   21    HG1  THR   3           HG1      THR   3   4.674  -1.433   5.291
   22   HG21  THR   3          HG21      THR   3   4.896  -4.844   7.504
   23   HG22  THR   3          HG22      THR   3   4.718  -3.299   8.336
   24   HG23  THR   3          HG23      THR   3   6.211  -3.669   7.474
   25    H    LYS   4           HN       LYS   4   4.073  -5.459   3.296
   26    HA   LYS   4           HA       LYS   4   3.161  -3.356   1.501
   27    HB2  LYS   4           HB2      LYS   4   2.685  -5.198  -0.070
   28    HB3  LYS   4           HB1      LYS   4   4.363  -5.133   0.436
   29    HG2  LYS   4           HG2      LYS   4   3.664  -6.907   2.174
   30    HG3  LYS   4           HG1      LYS   4   2.256  -7.130   1.135
   31    HD2  LYS   4           HD2      LYS   4   5.117  -7.265   0.215
   32    HD3  LYS   4           HD1      LYS   4   4.126  -8.677   0.607
   33    HE2  LYS   4           HE2      LYS   4   2.595  -8.146  -1.181
   34    HE3  LYS   4           HE1      LYS   4   3.443  -6.635  -1.510
   35    HZ1  LYS   4           HZ1      LYS   4   4.606  -9.350  -1.814
   36    HZ2  LYS   4           HZ2      LYS   4   5.379  -7.890  -2.175
   37    HZ3  LYS   4           HZ3      LYS   4   4.039  -8.383  -3.079
   38    HA   PRO   5           HA       PRO   5  -0.939  -3.788   3.106
   39    HB2  PRO   5           HB2      PRO   5  -2.175  -2.084   1.397
   40    HB3  PRO   5           HB1      PRO   5  -1.130  -1.521   2.713
   41    HG2  PRO   5           HG2      PRO   5  -0.580  -1.692  -0.186
   42    HG3  PRO   5           HG1      PRO   5  -0.002  -0.522   1.013
   43    HD2  PRO   5           HD2      PRO   5   1.461  -2.668   0.022
   44    HD3  PRO   5           HD1      PRO   5   1.825  -1.763   1.500
   45    H    THR   6           HN       THR   6  -2.759  -4.943   2.648
   46    HA   THR   6           HA       THR   6  -2.597  -6.886   0.610
   47    HB   THR   6           HB       THR   6  -3.739  -7.397   2.667
   48    HG1  THR   6           HG1      THR   6  -4.573  -8.165   0.461
   49   HG21  THR   6          HG21      THR   6  -4.597  -5.203   3.242
   50   HG22  THR   6          HG22      THR   6  -5.909  -6.380   3.240
   51   HG23  THR   6          HG23      THR   6  -5.725  -5.264   1.888
   52    H    LYS   7           HN       LYS   7  -3.729  -7.158  -1.284
   53    HA   LYS   7           HA       LYS   7  -4.305  -4.837  -2.777
   54    HB2  LYS   7           HB2      LYS   7  -5.045  -7.715  -3.349
   55    HB3  LYS   7           HB1      LYS   7  -5.065  -6.404  -4.519
   56    HG2  LYS   7           HG2      LYS   7  -2.616  -7.424  -3.095
   57    HG3  LYS   7           HG1      LYS   7  -3.090  -7.837  -4.743
   58    HD2  LYS   7           HD2      LYS   7  -2.998  -5.399  -5.287
   59    HD3  LYS   7           HD1      LYS   7  -2.321  -5.124  -3.682
   60    HE2  LYS   7           HE2      LYS   7  -1.117  -6.890  -5.812
   61    HE3  LYS   7           HE1      LYS   7  -0.584  -5.256  -5.421
   62    HZ1  LYS   7           HZ1      LYS   7   0.817  -6.889  -4.356
   63    HZ2  LYS   7           HZ2      LYS   7  -0.513  -7.595  -3.590
   64    HZ3  LYS   7           HZ3      LYS   7  -0.039  -6.024  -3.184
   65    HA   PRO   8           HA       PRO   8  -8.611  -4.456  -1.618
   66    HB2  PRO   8           HB2      PRO   8  -9.114  -2.187  -2.974
   67    HB3  PRO   8           HB1      PRO   8  -8.154  -2.187  -1.483
   68    HG2  PRO   8           HG2      PRO   8  -7.262  -1.989  -4.300
   69    HG3  PRO   8           HG1      PRO   8  -6.618  -1.196  -2.851
   70    HD2  PRO   8           HD2      PRO   8  -5.520  -3.434  -4.056
   71    HD3  PRO   8           HD1      PRO   8  -5.229  -2.926  -2.383
   72    H    GLY   9           HN       GLY   9  -9.328  -6.312  -2.765
   73    HA2  GLY   9           HA2      GLY   9 -10.073  -5.883  -5.571
   74    HA3  GLY   9           HA1      GLY   9 -10.051  -7.430  -4.745
   75    H    ASP  10           HN       ASP  10 -11.604  -7.620  -2.935
   76    HA   ASP  10           HA       ASP  10 -14.214  -6.672  -3.801
   77    HB2  ASP  10           HB2      ASP  10 -14.018  -9.040  -3.286
   78    HB3  ASP  10           HB1      ASP  10 -13.409  -8.668  -1.676
   79    H    ASN  11           HN       ASN  11 -11.852  -6.018  -1.466
   80    HA   ASN  11           HA       ASN  11 -13.707  -4.526   0.242
   81    HB2  ASN  11           HB2      ASN  11 -10.782  -5.208   0.648
   82    HB3  ASN  11           HB1      ASN  11 -11.797  -4.353   1.803
   83   HD21  ASN  11          HD21      ASN  11 -13.306  -5.479   2.991
   84   HD22  ASN  11          HD22      ASN  11 -13.320  -7.208   3.075
   85    H    ALA  12           HN       ALA  12 -12.778  -3.762  -2.492
   86    HA   ALA  12           HA       ALA  12 -10.862  -1.638  -2.170
   87    HB1  ALA  12           HB1      ALA  12 -11.133  -1.313  -4.552
   88    HB2  ALA  12           HB2      ALA  12 -12.530  -2.388  -4.554
   89    HB3  ALA  12           HB3      ALA  12 -10.928  -3.024  -4.182
   90    H    THR  13           HN       THR  13 -13.382  -1.362  -0.719
   91    HA   THR  13           HA       THR  13 -15.058   0.590  -1.810
   92    HB   THR  13           HB       THR  13 -15.404   1.293   0.616
   93    HG1  THR  13           HG1      THR  13 -14.102  -1.047   1.417
   94   HG21  THR  13          HG21      THR  13 -16.869  -0.302  -0.478
   95   HG22  THR  13          HG22      THR  13 -16.598  -0.764   1.201
   96   HG23  THR  13          HG23      THR  13 -15.755  -1.616  -0.095
   97    HA   PRO  14           HA       PRO  14 -12.736   4.311  -2.192
   98    HB2  PRO  14           HB2      PRO  14 -14.867   5.593  -0.537
   99    HB3  PRO  14           HB1      PRO  14 -14.233   6.069  -2.124
  100    HG2  PRO  14           HG2      PRO  14 -16.600   4.907  -1.906
  101    HG3  PRO  14           HG1      PRO  14 -15.512   4.538  -3.259
  102    HD2  PRO  14           HD2      PRO  14 -16.168   2.897  -0.871
  103    HD3  PRO  14           HD1      PRO  14 -15.770   2.388  -2.522
  104    H    GLU  15           HN       GLU  15 -14.113   3.633   1.002
  105    HA   GLU  15           HA       GLU  15 -12.387   5.371   2.417
  106    HB2  GLU  15           HB2      GLU  15 -14.077   3.056   3.309
  107    HB3  GLU  15           HB1      GLU  15 -13.167   4.069   4.415
  108    HG2  GLU  15           HG2      GLU  15 -15.427   4.891   2.616
  109    HG3  GLU  15           HG1      GLU  15 -15.406   4.857   4.378
  110    H    LYS  16           HN       LYS  16 -12.240   1.904   1.707
  111    HA   LYS  16           HA       LYS  16  -9.827   1.597   3.275
  112    HB2  LYS  16           HB2      LYS  16 -11.627  -0.183   2.966
  113    HB3  LYS  16           HB1      LYS  16 -10.980  -0.413   1.349
  114    HG2  LYS  16           HG2      LYS  16  -8.812  -1.012   2.277
  115    HG3  LYS  16           HG1      LYS  16  -9.429  -0.745   3.910
  116    HD2  LYS  16           HD2      LYS  16 -11.145  -2.500   3.466
  117    HD3  LYS  16           HD1      LYS  16 -10.338  -2.831   1.933
  118    HE2  LYS  16           HE2      LYS  16  -9.080  -3.048   4.664
  119    HE3  LYS  16           HE1      LYS  16  -9.664  -4.400   3.696
  120    HZ1  LYS  16           HZ1      LYS  16  -7.483  -2.542   2.919
  121    HZ2  LYS  16           HZ2      LYS  16  -8.029  -3.859   2.011
  122    HZ3  LYS  16           HZ3      LYS  16  -7.275  -4.113   3.501
  123    H    LEU  17           HN       LEU  17 -10.744   2.090  -0.026
  124    HA   LEU  17           HA       LEU  17  -8.354   1.378  -1.294
  125    HB2  LEU  17           HB2      LEU  17 -10.494   1.785  -2.439
  126    HB3  LEU  17           HB1      LEU  17 -10.369   3.489  -2.055
  127    HG   LEU  17           HG       LEU  17  -8.322   3.613  -3.461
  128   HD11  LEU  17          HD11      LEU  17  -8.034   1.722  -5.102
  129   HD12  LEU  17          HD12      LEU  17  -9.040   0.748  -4.030
  130   HD13  LEU  17          HD13      LEU  17  -7.503   1.394  -3.455
  131   HD21  LEU  17          HD21      LEU  17 -10.489   4.262  -4.328
  132   HD22  LEU  17          HD22      LEU  17 -10.822   2.594  -4.793
  133   HD23  LEU  17          HD23      LEU  17  -9.528   3.491  -5.589
  134    H    ALA  18           HN       ALA  18  -9.453   4.499   0.015
  135    HA   ALA  18           HA       ALA  18  -7.096   5.934  -0.626
  136    HB1  ALA  18           HB1      ALA  18  -9.067   6.447   1.605
  137    HB2  ALA  18           HB2      ALA  18  -9.213   7.036  -0.051
  138    HB3  ALA  18           HB3      ALA  18  -7.890   7.596   0.971
  139    H    LYS  19           HN       LYS  19  -8.070   4.006   2.149
  140    HA   LYS  19           HA       LYS  19  -5.852   4.522   3.802
  141    HB2  LYS  19           HB2      LYS  19  -7.867   3.436   4.640
  142    HB3  LYS  19           HB1      LYS  19  -7.600   2.063   3.576
  143    HG2  LYS  19           HG2      LYS  19  -5.567   1.501   4.791
  144    HG3  LYS  19           HG1      LYS  19  -5.808   2.895   5.848
  145    HD2  LYS  19           HD2      LYS  19  -7.886   1.946   6.663
  146    HD3  LYS  19           HD1      LYS  19  -7.723   0.583   5.555
  147    HE2  LYS  19           HE2      LYS  19  -7.036  -0.010   7.828
  148    HE3  LYS  19           HE1      LYS  19  -5.696  -0.123   6.690
  149    HZ1  LYS  19           HZ1      LYS  19  -4.906   2.021   7.462
  150    HZ2  LYS  19           HZ2      LYS  19  -5.025   0.933   8.748
  151    HZ3  LYS  19           HZ3      LYS  19  -6.196   2.137   8.549
  152    H    0A1  20           HN       0A1  20  -6.429   2.141   1.266
  153    HA   0A1  20           HA       0A1  20  -4.004   0.735   1.446
  154   HBC1  0A1  20           HB1      0A1  20  -5.781   1.289  -0.945
  155   HBC2  0A1  20           HB2      0A1  20  -5.899  -0.086   0.142
  156    HD1  0A1  20           HD1      0A1  20  -4.626   1.037  -2.939
  157    HD2  0A1  20           HD2      0A1  20  -3.759  -1.593   0.284
  158    HE1  0A1  20           HE1      0A1  20  -3.134  -0.248  -4.402
  159    HE2  0A1  20           HE2      0A1  20  -2.262  -2.890  -1.166
  160   HMC1  0A1  20           HM1      0A1  20  -1.975  -3.237  -5.555
  161   HMC2  0A1  20           HM2      0A1  20  -1.575  -1.518  -5.539
  162   HMC3  0A1  20           HM3      0A1  20  -3.197  -2.043  -5.106
  163    H    GLN  21           HN       GLN  21  -4.929   3.588  -0.429
  164    HA   GLN  21           HA       GLN  21  -2.471   4.008  -1.726
  165    HB2  GLN  21           HB2      GLN  21  -4.594   5.990  -0.899
  166    HB3  GLN  21           HB1      GLN  21  -3.275   6.344  -2.002
  167    HG2  GLN  21           HG2      GLN  21  -4.123   4.583  -3.513
  168    HG3  GLN  21           HG1      GLN  21  -5.486   4.353  -2.418
  169   HE21  GLN  21          HE21      GLN  21  -6.991   4.936  -3.969
  170   HE22  GLN  21          HE22      GLN  21  -7.191   6.571  -4.493
  171    H    ALA  22           HN       ALA  22  -3.742   5.198   1.340
  172    HA   ALA  22           HA       ALA  22  -1.593   6.884   2.000
  173    HB1  ALA  22           HB1      ALA  22  -2.451   6.791   4.285
  174    HB2  ALA  22           HB2      ALA  22  -3.468   5.415   3.851
  175    HB3  ALA  22           HB3      ALA  22  -3.760   6.995   3.121
  176    H    ASP  23           HN       ASP  23  -2.115   3.440   2.521
  177    HA   ASP  23           HA       ASP  23   0.207   3.111   4.159
  178    HB2  ASP  23           HB2      ASP  23  -1.864   1.574   4.046
  179    HB3  ASP  23           HB1      ASP  23  -1.100   0.883   2.619
  180    H    LEU  24           HN       LEU  24  -0.522   2.921   0.750
  181    HA   LEU  24           HA       LEU  24   1.908   1.830  -0.149
  182    HB2  LEU  24           HB2      LEU  24  -0.002   3.747  -1.467
  183    HB3  LEU  24           HB1      LEU  24   1.396   3.074  -2.282
  184    HG   LEU  24           HG       LEU  24  -0.949   1.507  -1.205
  185   HD11  LEU  24          HD11      LEU  24  -1.484   2.797  -3.192
  186   HD12  LEU  24          HD12      LEU  24  -1.409   1.076  -3.568
  187   HD13  LEU  24          HD13      LEU  24  -0.073   2.135  -4.017
  188   HD21  LEU  24          HD21      LEU  24   1.490   0.583  -2.727
  189   HD22  LEU  24          HD22      LEU  24   0.089  -0.411  -2.321
  190   HD23  LEU  24          HD23      LEU  24   1.121   0.225  -1.040
  191    H    ALA  25           HN       ALA  25   1.023   5.042   0.891
  192    HA   ALA  25           HA       ALA  25   3.208   6.462  -0.141
  193    HB1  ALA  25           HB1      ALA  25   2.717   8.131   1.589
  194    HB2  ALA  25           HB2      ALA  25   1.652   6.974   2.388
  195    HB3  ALA  25           HB3      ALA  25   1.250   7.575   0.781
  196    H    LYS  26           HN       LYS  26   2.890   4.376   2.586
  197    HA   LYS  26           HA       LYS  26   5.529   5.017   3.620
  198    HB2  LYS  26           HB2      LYS  26   3.484   2.961   4.480
  199    HB3  LYS  26           HB1      LYS  26   4.986   3.297   5.322
  200    HG2  LYS  26           HG2      LYS  26   4.252   5.506   5.889
  201    HG3  LYS  26           HG1      LYS  26   2.817   5.336   4.876
  202    HD2  LYS  26           HD2      LYS  26   3.416   3.630   7.295
  203    HD3  LYS  26           HD1      LYS  26   2.365   5.047   7.306
  204    HE2  LYS  26           HE2      LYS  26   0.908   3.988   5.665
  205    HE3  LYS  26           HE1      LYS  26   1.961   2.577   5.622
  206    HZ1  LYS  26           HZ1      LYS  26   1.465   2.260   8.009
  207    HZ2  LYS  26           HZ2      LYS  26   0.104   2.116   7.016
  208    HZ3  LYS  26           HZ3      LYS  26   0.345   3.525   7.919
  209    H    0A1  27           HN       0A1  27   3.807   2.311   2.132
  210    HA   0A1  27           HA       0A1  27   5.955   0.493   2.128
  211   HBC1  0A1  27           HB1      0A1  27   3.459   0.651   0.440
  212   HBC2  0A1  27           HB2      0A1  27   3.714  -0.317   1.885
  213    HD1  0A1  27           HD1      0A1  27   3.541  -0.447  -1.575
  214    HD2  0A1  27           HD2      0A1  27   5.810  -1.994   1.669
  215    HE1  0A1  27           HE1      0A1  27   4.236  -2.327  -2.974
  216    HE2  0A1  27           HE2      0A1  27   6.518  -3.897   0.277
  217   HMC1  0A1  27           HM1      0A1  27   4.750  -5.628  -3.400
  218   HMC2  0A1  27           HM2      0A1  27   5.145  -4.080  -4.151
  219   HMC3  0A1  27           HM3      0A1  27   3.885  -4.163  -2.925
  220    H    GLN  28           HN       GLN  28   4.662   2.458  -0.570
  221    HA   GLN  28           HA       GLN  28   6.426   1.399  -2.483
  222    HB2  GLN  28           HB2      GLN  28   4.851   3.969  -2.465
  223    HB3  GLN  28           HB1      GLN  28   5.741   3.383  -3.862
  224    HG2  GLN  28           HG2      GLN  28   4.371   1.366  -3.889
  225    HG3  GLN  28           HG1      GLN  28   3.478   1.956  -2.490
  226   HE21  GLN  28          HE21      GLN  28   2.558   1.290  -5.179
  227   HE22  GLN  28          HE22      GLN  28   1.782   2.717  -5.780
  228    H    LYS  29           HN       LYS  29   6.783   4.051  -0.256
  229    HA   LYS  29           HA       LYS  29   8.908   5.384  -1.501
  230    HB2  LYS  29           HB2      LYS  29   7.669   6.425   0.284
  231    HB3  LYS  29           HB1      LYS  29   8.105   5.138   1.399
  232    HG2  LYS  29           HG2      LYS  29  10.410   5.824   1.344
  233    HG3  LYS  29           HG1      LYS  29  10.039   7.062   0.145
  234    HD2  LYS  29           HD2      LYS  29   8.614   8.215   1.738
  235    HD3  LYS  29           HD1      LYS  29   8.888   6.945   2.930
  236    HE2  LYS  29           HE2      LYS  29  11.027   8.724   1.768
  237    HE3  LYS  29           HE1      LYS  29  10.255   8.963   3.334
  238    HZ1  LYS  29           HZ1      LYS  29  11.111   6.802   4.030
  239    HZ2  LYS  29           HZ2      LYS  29  12.365   7.844   3.582
  240    HZ3  LYS  29           HZ3      LYS  29  11.880   6.609   2.536
  241    H    ASP  30           HN       ASP  30   8.981   3.091   1.224
  242    HA   ASP  30           HA       ASP  30  11.797   2.763   1.130
  243    HB2  ASP  30           HB2      ASP  30  10.399   2.364   3.154
  244    HB3  ASP  30           HB1      ASP  30   9.751   0.922   2.379
  245    H    LEU  31           HN       LEU  31   9.099   1.075  -0.319
  246    HA   LEU  31           HA       LEU  31  10.460  -1.203  -1.230
  247    HB2  LEU  31           HB2      LEU  31   7.976  -0.858  -1.099
  248    HB3  LEU  31           HB1      LEU  31   8.087   0.189  -2.485
  249    HG   LEU  31           HG       LEU  31   7.236  -2.186  -2.836
  250   HD11  LEU  31          HD11      LEU  31   8.335  -2.377  -5.007
  251   HD12  LEU  31          HD12      LEU  31   9.507  -1.158  -4.505
  252   HD13  LEU  31          HD13      LEU  31   7.804  -0.732  -4.660
  253   HD21  LEU  31          HD21      LEU  31   8.807  -3.948  -3.098
  254   HD22  LEU  31          HD22      LEU  31   9.035  -3.267  -1.490
  255   HD23  LEU  31          HD23      LEU  31  10.165  -2.872  -2.786
  256    H    ALA  32           HN       ALA  32  10.102   2.029  -2.550
  257    HA   ALA  32           HA       ALA  32  11.225   1.539  -5.093
  258    HB1  ALA  32           HB1      ALA  32   9.933   3.561  -4.517
  259    HB2  ALA  32           HB2      ALA  32  11.489   3.935  -5.254
  260    HB3  ALA  32           HB3      ALA  32  11.275   4.105  -3.511
  261    H    ASP  33           HN       ASP  33  12.634   2.318  -1.962
  262    HA   ASP  33           HA       ASP  33  15.294   2.616  -3.025
  263    HB2  ASP  33           HB2      ASP  33  14.523   3.818  -0.975
  264    HB3  ASP  33           HB1      ASP  33  14.450   2.270  -0.140
  265    H    0A1  34           HN       0A1  34  13.316   0.050  -1.918
  266    HA   0A1  34           HA       0A1  34  15.420  -1.824  -1.417
  267   HBC1  0A1  34           HB1      0A1  34  12.476  -2.217  -1.942
  268   HBC2  0A1  34           HB2      0A1  34  13.263  -2.171  -0.372
  269    HD1  0A1  34           HD1      0A1  34  11.888  -4.305  -2.724
  270    HD2  0A1  34           HD2      0A1  34  15.300  -3.950  -0.211
  271    HE1  0A1  34           HE1      0A1  34  12.216  -6.731  -2.843
  272    HE2  0A1  34           HE2      0A1  34  15.640  -6.375  -0.314
  273   HMC1  0A1  34           HM1      0A1  34  12.951  -9.750  -1.504
  274   HMC2  0A1  34           HM2      0A1  34  12.940  -8.936  -3.071
  275   HMC3  0A1  34           HM3      0A1  34  12.113  -8.208  -1.700
  276    HN1  NH2  35           HN1      NH2  35  16.362  -1.832  -2.930
  277    HN2  NH2  35           HN2      NH2  35  16.728  -2.374  -4.529