*HEADER    DE NOVO PROTEIN                         11-OCT-02   1N09              
*TITLE     A MINIMAL BETA-HAIRPIN PEPTIDE SCAFFOLD FOR BETA-TURN                 
*TITLE    2 DISPLAY                                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BHPW, DISULFIDE CYCLIZED BETA-HAIRPIN PEPTIDE;             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: THE STRUCTURE HAS A TRYPTOPHAN AND LEUCINE            
*COMPND   6 NON-HYDROGEN-BONDED CROSS-STRAND PAIR.                               
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.               
*KEYWDS    BETA HAIRPIN, BETA TURN, CYCLIC DISULFIDE                             
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    S.J.RUSSELL, T.BLANDL, N.J.SKELTON, A.G.COCHRAN                       
*REVDAT   1   04-FEB-03 1N09    0                                                

#
# 2    CYS   HA    1    ACE   MA        5.40    (#     84 )
 &rst
  ixpk= 84, nxpk= 0, iat=  10,  -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
     rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 igr2=   1,   3,   4,
 &end
#
# 2    CYS   HA    11   CYS   HA        3.00    (#     42 )
 &rst
  ixpk= 42, nxpk= 0, iat=  10, 149, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 2    CYS  HB3    9    LEU  QQD        e6.40    (#     38 )
 &rst
  ixpk= 38, nxpk= 0, iat=  13, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 2    CYS  HB3    9    LEU  QQD        e6.40    (#     37 )
 &rst
  ixpk= 37, nxpk= 0, iat=  13, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 2    CYS  HB3    9    LEU   HG        4.30    (#     36 )
 &rst
  ixpk= 36, nxpk= 0, iat=  13, 121, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 2    CYS  HB2    9    LEU  QQD        e6.40    (#     39 )
 &rst
  ixpk= 39, nxpk= 0, iat=  12, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 2    CYS  HB2    9    LEU  QQD        e6.40    (#     40 )
 &rst
  ixpk= 40, nxpk= 0, iat=  12, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 2    CYS   HN    1    ACE   MA        3.00    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=   8,  -1, r1= 1.30, r2= 1.80, r3= 3.60, r4= 4.10,
 igr2=   1,   3,   4,
 &end
#
# 2    CYS   HN    2    CYS   HA        3.40    (#     10 )
 &rst
  ixpk= 10, nxpk= 0, iat=   8,  10, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 2    CYS   HN    2    CYS  HB2        3.00    (#     21 )
 &rst
  ixpk= 21, nxpk= 0, iat=   8,  12, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 3    THR   HA    9    LEU  QQD        e6.40    (#     78 )
 &rst
  ixpk= 78, nxpk= 0, iat=  20, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 3    THR   HN    2    CYS   HA        3.00    (#     59 )
 &rst
  ixpk= 59, nxpk= 0, iat=  18,  10, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 3    THR   HN    2    CYS  HB3        3.40    (#     76 )
 &rst
  ixpk= 76, nxpk= 0, iat=  18,  13, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 3    THR   HN    3    THR   HA        4.30    (#      5 )
 &rst
  ixpk= 5, nxpk= 0, iat=  18,  20, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 4    TRP   HA    9    LEU   HA        3.00    (#     80 )
 &rst
  ixpk= 80, nxpk= 0, iat=  34, 116, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP   HA    9    LEU  QQD        e6.40    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=  34, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP   HA    9    LEU  QQD        e6.40    (#     79 )
 &rst
  ixpk= 79, nxpk= 0, iat=  34, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HE3    7    ASN   HA        5.40    (#    110 )
 &rst
  ixpk= 110, nxpk= 0, iat=  51,  80, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 4    TRP  HE3    9    LEU   HA        e4.30    (#    108 )
 &rst
  ixpk= 108, nxpk= 0, iat=  51, 116, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 4    TRP  HE3    9    LEU  QPB        5.40    (#     91 )
 &rst
  ixpk= 91, nxpk= 0, iat=  51,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2= 118, 119,
 &end
#
# 4    TRP  HE3    9    LEU  QQD        e6.40    (#    127 )
 &rst
  ixpk= 127, nxpk= 0, iat=  51, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HE3    9    LEU  QQD        e6.40    (#     90 )
 &rst
  ixpk= 90, nxpk= 0, iat=  51, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HE3    8    LYS   HA        4.30    (#    109 )
 &rst
  ixpk= 109, nxpk= 0, iat=  51,  94, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 4    TRP  HH2    9    LEU  QQD        e6.40    (#    128 )
 &rst
  ixpk= 128, nxpk= 0, iat=  47, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HH2    9    LEU  QQD        e6.40    (#     94 )
 &rst
  ixpk= 94, nxpk= 0, iat=  47, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP   HN    3    THR   HA        3.40    (#     61 )
 &rst
  ixpk= 61, nxpk= 0, iat=  32,  20, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 4    TRP   HN    3    THR   HB        e4.30    (#     69 )
 &rst
  ixpk= 69, nxpk= 0, iat=  32,  22, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 4    TRP   HN    3    THR  MG2        5.40    (#     84 )
 &rst
  ixpk= 84, nxpk= 0, iat=  32,  -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
 igr2=  24,  25,  26,
 &end
#
# 4    TRP   HN    4    TRP   HA        3.40    (#      8 )
 &rst
  ixpk= 8, nxpk= 0, iat=  32,  34, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 4    TRP   HN    4    TRP  QPB        4.30    (#     24 )
 &rst
  ixpk= 24, nxpk= 0, iat=  32,  -1, r1= 1.30, r2= 1.80, r3= 4.83, r4= 5.33,
 igr2=  36,  37,
 &end
#
# 4    TRP   HN    4    TRP  QPB        4.30    (#     25 )
 &rst
  ixpk= 25, nxpk= 0, iat=  32,  -1, r1= 1.30, r2= 1.80, r3= 4.83, r4= 5.33,
 igr2=  36,  37,
 &end
#
# 4    TRP  HZ2    9    LEU  QQD        e6.40    (#    129 )
 &rst
  ixpk= 129, nxpk= 0, iat=  45, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HZ2    9    LEU  QQD        e6.40    (#     89 )
 &rst
  ixpk= 89, nxpk= 0, iat=  45, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HZ3    7    ASN   HA        5.40    (#    114 )
 &rst
  ixpk= 114, nxpk= 0, iat=  49,  80, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 4    TRP  HZ3    9    LEU  QPB        5.40    (#     97 )
 &rst
  ixpk= 97, nxpk= 0, iat=  49,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2= 118, 119,
 &end
#
# 4    TRP  HZ3    9    LEU  QQD        e6.40    (#     98 )
 &rst
  ixpk= 98, nxpk= 0, iat=  49, 120, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90,  &end
#
# 4    TRP  HZ3    8    LYS   HA        e4.30    (#    115 )
 &rst
  ixpk= 115, nxpk= 0, iat=  49,  94, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 5    GLU   HN    5    GLU   HA        3.40    (#      6 )
 &rst
  ixpk= 6, nxpk= 0, iat=  56,  58, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 5    GLU   HN    9    LEU   HA        5.40    (#     70 )
 &rst
  ixpk= 70, nxpk= 0, iat=  56, 116, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 5    GLU   HN    8    LYS   HN        4.30    (#     49 )
 &rst
  ixpk= 49, nxpk= 0, iat=  56,  92, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 5    GLU   HN    4    TRP   HA        3.40    (#     62 )
 &rst
  ixpk= 62, nxpk= 0, iat=  56,  34, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 5    GLU   HN    4    TRP  HE3        5.40    (#     57 )
 &rst
  ixpk= 57, nxpk= 0, iat=  56,  51, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 6    GLY   HN    5    GLU   HA        3.40    (#     67 )
 &rst
  ixpk= 67, nxpk= 0, iat=  71,  58, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 7    ASN HD22    7    ASN   HA        5.40    (#    112 )
 &rst
  ixpk= 112, nxpk= 0, iat=  88,  80, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 7    ASN   HN    7    ASN   HA        3.00    (#      9 )
 &rst
  ixpk= 9, nxpk= 0, iat=  78,  80, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 7    ASN   HN    8    LYS   HN        3.40    (#     50 )
 &rst
  ixpk= 50, nxpk= 0, iat=  78,  92, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 8    LYS   HN    7    ASN   HA        3.40    (#    113 )
 &rst
  ixpk= 113, nxpk= 0, iat=  92,  80, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 8    LYS   HN    8    LYS   HA        3.40    (#     11 )
 &rst
  ixpk= 11, nxpk= 0, iat=  92,  94, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 8    LYS   HN    4    TRP  HE3        4.30    (#    125 )
 &rst
  ixpk= 125, nxpk= 0, iat=  92,  51, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 8    LYS   HN    4    TRP  HZ3        5.40    (#    126 )
 &rst
  ixpk= 126, nxpk= 0, iat=  92,  49, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 9    LEU   HA    9    LEU   HG        3.40    (#     32 )
 &rst
  ixpk= 32, nxpk= 0, iat= 116, 121, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HN    9    LEU   HA        3.40    (#      1 )
 &rst
  ixpk= 1, nxpk= 0, iat= 114, 116, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HN    9    LEU   HG        5.40    (#     32 )
 &rst
  ixpk= 32, nxpk= 0, iat= 114, 121, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 9    LEU   HN    8    LYS   HA        3.00    (#     64 )
 &rst
  ixpk= 64, nxpk= 0, iat= 114,  94, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 9    LEU   HN    8    LYS  QPB        5.40    (#     79 )
 &rst
  ixpk= 79, nxpk= 0, iat= 114,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2=  96,  97,
 &end
#
# 9    LEU   HN    8    LYS  QPB        5.40    (#     78 )
 &rst
  ixpk= 78, nxpk= 0, iat= 114,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2=  96,  97,
 &end
#
# 9    LEU   HN    4    TRP  HE3        5.40    (#     55 )
 &rst
  ixpk= 55, nxpk= 0, iat= 114,  51, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 9    LEU   HN    4    TRP  HZ3        4.30    (#     58 )
 &rst
  ixpk= 58, nxpk= 0, iat= 114,  49, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 10   THR   HN    9    LEU   HG        5.40    (#     87 )
 &rst
  ixpk= 87, nxpk= 0, iat= 133, 121, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 10   THR   HN    10   THR   HA        4.30    (#      4 )
 &rst
  ixpk= 4, nxpk= 0, iat= 133, 135, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 10   THR   HN    4    TRP   HA        4.30    (#     60 )
 &rst
  ixpk= 60, nxpk= 0, iat= 133,  34, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 11   CYS   HA    2    CYS  HB3        5.40    (#     59 )
 &rst
  ixpk= 59, nxpk= 0, iat= 149,  13, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 11   CYS   HN    11   CYS   HA        3.40    (#      7 )
 &rst
  ixpk= 7, nxpk= 0, iat= 147, 149, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HN    11   CYS  HB2        3.40    (#     27 )
 &rst
  ixpk= 27, nxpk= 0, iat= 147, 151, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HN    12   NHE  HN2        5.40    (#     47 )
 &rst
  ixpk= 47, nxpk= 0, iat= 147, 158, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
# 11   CYS   HN    10   THR   HA        3.40    (#     66 )
 &rst
  ixpk= 66, nxpk= 0, iat= 147, 135, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HN    10   THR   HB        4.30    (#     71 )
 &rst
  ixpk= 71, nxpk= 0, iat= 147, 137, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80,  &end
#
# 11   CYS   HN    10   THR  MG2        5.40    (#     86 )
 &rst
  ixpk= 86, nxpk= 0, iat= 147,  -1, r1= 1.30, r2= 1.80, r3= 6.49, r4= 6.99,
 igr2= 139, 140, 141,
 &end
#
# 12   NHE  HN2    11   CYS   HA        e4.00    (#    120 )
 &rst
  ixpk= 120, nxpk= 0, iat= 158, 149, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,  &end
#
# 12   NHE  HN2    11   CYS  HB3        e5.30    (#    102 )
 &rst
  ixpk= 102, nxpk= 0, iat= 158, 152, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 12   NHE  HN2    11   CYS  HB2        5.40    (#    101 )
 &rst
  ixpk= 101, nxpk= 0, iat= 158, 151, r1= 1.30, r2= 1.80, r3= 5.40, r4= 5.90,  &end
#
#
# 5    GLU  QPG    10   THR  MG2        6.40    (#    107 )
 &rst
  ixpk= 107, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.63, r4= 9.13,
 igr1=  63,  64,
 igr2= 139, 140, 141,
 &end
#
# 5    GLU   HN    5    GLU  QPG        5.40    (#     28 )
 &rst
  ixpk= 28, nxpk= 0, iat=  56,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2=  63,  64,
 &end
#
# 8    LYS   HA    8    LYS  QPD        5.40    (#     30 )
 &rst
  ixpk= 30, nxpk= 0, iat=  94,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2= 102, 103,
 &end
#
# 8    LYS   HA    8    LYS  QPE        5.40    (#     88 )
 &rst
  ixpk= 88, nxpk= 0, iat=  94,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2= 105, 106,
 &end
#
# 8    LYS   HA    8    LYS  QPG        3.40    (#     29 )
 &rst
  ixpk= 29, nxpk= 0, iat=  94,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  99, 100,
 &end
#
# 8    LYS  QPE    8    LYS  QPB        5.40    (#    105 )
 &rst
  ixpk= 105, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30,
 igr1= 105, 106,
 igr2=  96,  97,
 &end
#
# 8    LYS   HN    8    LYS  QPG        5.40    (#     36 )
 &rst
  ixpk= 36, nxpk= 0, iat=  92,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2=  99, 100,
 &end
#
# 10   THR   HB    5    GLU  QPG        5.40    (#     82 )
 &rst
  ixpk= 82, nxpk= 0, iat= 137,  -1, r1= 1.30, r2= 1.80, r3= 6.06, r4= 6.56,
 igr2=  63,  64,
 &end
#
#  chirality for residue 2 atoms:  CA SG HB2 HB3
 &rst iat=9,14,12,13, 
   r1=10., r2=60., r3=80., r4=130., rk2 = 10., rk3=10.,  &end
#
#  chirality for residue 2 atoms:  N C HA CB
 &rst iat=7,15,10,11, &end
#
#  chirality for residue 3 atoms:  CA CG2 OG1 HB
 &rst iat=19,23,27,22, &end
#
#  chirality for residue 3 atoms:  N C HA CB
 &rst iat=17,29,20,21, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=33,38,36,37, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=31,53,34,35, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=57,62,60,61, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=59,65,63,64, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=55,68,58,59, &end
#
#  chirality for residue 6 atoms:  N C HA2 HA3
 &rst iat=70,75,73,74, &end
#
#  chirality for residue 7 atoms:  CA CG HB2 HB3
 &rst iat=79,84,82,83, &end
#
#  chirality for residue 7 atoms:  N C HA CB
 &rst iat=77,89,80,81, &end
#
#  chirality for residue 8 atoms:  CA CG HB2 HB3
 &rst iat=93,98,96,97, &end
#
#  chirality for residue 8 atoms:  CB CD HG2 HG3
 &rst iat=95,101,99,100, &end
#
#  chirality for residue 8 atoms:  CD NZ HE2 HE3
 &rst iat=101,107,105,106, &end
#
#  chirality for residue 8 atoms:  CG CE HD2 HD3
 &rst iat=98,104,102,103, &end
#
#  chirality for residue 8 atoms:  N C HA CB
 &rst iat=91,111,94,95, &end
#
#  chirality for residue 9 atoms:  CA CG HB2 HB3
 &rst iat=115,120,118,119, &end
#
#  chirality for residue 9 atoms:  CB CD1 CD2 HG
 &rst iat=117,122,126,121, &end
#
#  chirality for residue 9 atoms:  N C HA CB
 &rst iat=113,130,116,117, &end
#
#  chirality for residue 10 atoms:  CA CG2 OG1 HB
 &rst iat=134,138,142,137, &end
#
#  chirality for residue 10 atoms:  N C HA CB
 &rst iat=132,144,135,136, &end
#
#  chirality for residue 11 atoms:  CA SG HB2 HB3
 &rst iat=148,153,151,152, &end
#
#  chirality for residue 11 atoms:  N C HA CB
 &rst iat=146,154,149,150, &end
#
#  trans-omega constraint for residue 3
 &rst iat=19,17,15,9, 
   r1=150., r2=170., r3=190., r4=210., rk2 = 200., rk3=200.,  &end
#
#  trans-omega constraint for residue 4
 &rst iat=33,31,29,19, &end
#
#  trans-omega constraint for residue 5
 &rst iat=57,55,53,33, &end
#
#  trans-omega constraint for residue 6
 &rst iat=72,70,68,57, &end
#
#  trans-omega constraint for residue 7
 &rst iat=79,77,75,72, &end
#
#  trans-omega constraint for residue 8
 &rst iat=93,91,89,79, &end
#
#  trans-omega constraint for residue 9
 &rst iat=115,113,111,93, &end
#
#  trans-omega constraint for residue 10
 &rst iat=134,132,130,115, &end
#
#  trans-omega constraint for residue 11
 &rst iat=148,146,144,134, &end
#
#  trans-omega constraint for residue 12
# &rst iat=,156,154,148, &end
#
# start of experimental dihedral angle restraints with rk2=50 rk3=50
#
# 1 C   2 N   2 CA   2 C   -140 -100 
 &rst iat = 5,7,9,15,
        r1=-150., r2=-140., r3=-100., r4=-90., rk2=50., rk3=50., &end
#
# 2 C   3 N   3 CA   3 C   -140 -100 
 &rst iat = 15,17,19,29,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 3 C   4 N   4 CA   4 C   -160 -80 
 &rst iat = 29,31,33,53,
        r1=-170., r2=-160., r3=-80., r4=-70., &end
#
# 4 C   5 N   5 CA   5 C   -140 -100 
 &rst iat = 53,55,57,68,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 5 C   6 N   6 CA   6 C   50 110 
 &rst iat = 68,70,72,75,
        r1=40., r2=50., r3=110., r4=120., &end
#
# 6 C   7 N   7 CA   7 C   -150 -90 
 &rst iat = 75,77,79,89,
        r1=-160., r2=-150., r3=-90., r4=-80., &end
#
# 7 C   8 N   8 CA   8 C   -140 -100 
 &rst iat = 89,91,93,111,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 8 C   9 N   9 CA   9 C   -179 -1 
 &rst iat = 111,113,115,130,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 9 C   10 N   10 CA   10 C   -140 -100 
 &rst iat = 130,132,134,144,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 10 C   11 N   11 CA   11 C   -140 -100 
 &rst iat = 144,146,148,154,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 2 N   2 CA   2 CB   2 SG   -80 -40 
 &rst iat = 7,9,11,14,
        r1=-90., r2=-80., r3=-40., r4=-30., &end
#
# 11 N   11 CA   11 CB   11 SG   -80 -40 
 &rst iat = 146,148,150,153,
        r1=-90., r2=-80., r3=-40., r4=-30., &end
#
#
#
Manual restraints for disulfide
#
# man  2 CB    2 SG    11 SG    11 CB   80 120
 &rst iat = 11,14,153,150,
        r1=70., r2=80., r3=120., r4=130., &end
#
# man  2 CA  2 CB    2 SG    11 SG   -120 -70
 &rst iat = 9,11,14,153,
        r1=-130., r2=-120., r3=-70., r4=-60., &end
#
# man  11 CA   11 CB    11 SG    2SG   -120 -70
 &rst iat = 148,150,153,14,
        r1=-130., r2=-120., r3=-70., r4=-60., &end
#

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          HA1       ACE   1  11.713   0.996 -10.602
    2   2H    ACE   1          HA2       ACE   1  10.756   0.496 -12.016
    3   3H    ACE   1          HA3       ACE   1  10.873   2.217 -11.589
    4    H    CYS   2           H        CYS   2   9.022   2.932 -10.697
    5    HA   CYS   2           HA       CYS   2   7.362   1.053  -9.135
    6   1HB   CYS   2          HB1       CYS   2   7.923   4.000  -8.720
    7   2HB   CYS   2          HB2       CYS   2   6.578   3.176  -7.937
    8    H    THR   3           H        THR   3   5.268   0.866  -9.790
    9    HA   THR   3           HA       THR   3   4.147   2.780 -11.763
   10    HB   THR   3           HB       THR   3   5.374   0.977 -12.976
   11    HG1  THR   3           HG1      THR   3   3.679   0.640 -14.380
   12   1HG2  THR   3          HG21      THR   3   3.170  -0.885 -11.998
   13   2HG2  THR   3          HG22      THR   3   4.539  -1.278 -13.059
   14   3HG2  THR   3          HG23      THR   3   4.825  -0.900 -11.355
   15    H    TRP   4           H        TRP   4   1.783   1.897 -12.294
   16    HA   TRP   4           HA       TRP   4   0.478   1.583  -9.612
   17   1HB   TRP   4          HB1       TRP   4  -0.491   2.880 -12.168
   18   2HB   TRP   4          HB2       TRP   4  -1.517   2.568 -10.776
   19    HD1  TRP   4           HD1      TRP   4   1.020   5.019 -12.063
   20    HE1  TRP   4           HE1      TRP   4   1.295   6.969 -10.407
   21    HE3  TRP   4           HE3      TRP   4  -1.629   3.127  -8.131
   22    HZ2  TRP   4           HZ2      TRP   4   0.352   7.681  -7.778
   23    HZ3  TRP   4           HZ3      TRP   4  -1.934   4.463  -6.052
   24    HH2  TRP   4           HH2      TRP   4  -0.978   6.748  -5.884
   25    H    GLU   5           H        GLU   5  -0.984   0.048  -9.206
   26    HA   GLU   5           HA       GLU   5  -1.691  -1.994 -11.268
   27   1HB   GLU   5          HB1       GLU   5   0.102  -2.685  -9.675
   28   2HB   GLU   5          HB2       GLU   5  -1.007  -2.460  -8.327
   29   1HG   GLU   5          HG1       GLU   5  -1.598  -4.326 -10.674
   30   2HG   GLU   5          HG2       GLU   5  -0.658  -4.836  -9.276
   31    H    GLY   6           H        GLY   6  -3.760  -1.358 -11.703
   32   1HA   GLY   6          HA1       GLY   6  -6.019  -0.983 -11.439
   33   2HA   GLY   6          HA2       GLY   6  -5.914  -1.673  -9.813
   34    H    ASN   7           H        ASN   7  -5.064  -0.336  -8.166
   35    HA   ASN   7           HA       ASN   7  -4.964   2.599  -8.441
   36   1HB   ASN   7          HB1       ASN   7  -6.754   2.912  -6.683
   37   2HB   ASN   7          HB2       ASN   7  -7.347   2.256  -8.208
   38   1HD2  ASN   7          HD22      ASN   7  -6.225   1.216  -4.938
   39   2HD2  ASN   7          HD21      ASN   7  -7.200  -0.279  -5.010
   40    H    LYS   8           H        LYS   8  -3.301   0.093  -7.399
   41    HA   LYS   8           HA       LYS   8  -2.254   1.480  -4.916
   42   1HB   LYS   8          HB1       LYS   8  -3.164  -1.001  -4.803
   43   2HB   LYS   8          HB2       LYS   8  -1.680  -1.405  -5.681
   44   1HG   LYS   8          HG1       LYS   8  -0.366  -0.218  -3.880
   45   2HG   LYS   8          HG2       LYS   8  -1.870   0.106  -3.028
   46   1HD   LYS   8          HD1       LYS   8  -0.452  -2.536  -3.481
   47   2HD   LYS   8          HD2       LYS   8  -0.740  -1.695  -1.964
   48   1HE   LYS   8          HE1       LYS   8  -2.781  -3.189  -3.650
   49   2HE   LYS   8          HE2       LYS   8  -2.132  -3.626  -2.063
   50   1HZ   LYS   8          HZ1       LYS   8  -3.144  -1.472  -1.307
   51   2HZ   LYS   8          HZ2       LYS   8  -4.010  -1.499  -2.713
   52   3HZ   LYS   8          HZ3       LYS   8  -4.162  -2.728  -1.628
   53    H    LEU   9           H        LEU   9  -0.033   1.765  -4.764
   54    HA   LEU   9           HA       LEU   9   1.471   1.875  -7.307
   55   1HB   LEU   9          HB1       LEU   9   1.612   3.754  -5.666
   56   2HB   LEU   9          HB2       LEU   9   2.216   2.635  -4.447
   57    HG   LEU   9           HG       LEU   9   4.138   2.133  -6.186
   58   1HD1  LEU   9          HD11      LEU   9   3.114   4.820  -7.208
   59   2HD1  LEU   9          HD12      LEU   9   4.629   4.037  -7.685
   60   3HD1  LEU   9          HD13      LEU   9   3.087   3.289  -8.098
   61   1HD2  LEU   9          HD21      LEU   9   3.950   4.761  -4.680
   62   2HD2  LEU   9          HD22      LEU   9   4.580   3.206  -4.090
   63   3HD2  LEU   9          HD23      LEU   9   5.443   4.070  -5.366
   64    H    THR  10           H        THR  10   2.912   0.265  -7.902
   65    HA   THR  10           HA       THR  10   3.922  -1.542  -5.779
   66    HB   THR  10           HB       THR  10   2.968  -2.566  -8.473
   67    HG1  THR  10           HG1      THR  10   1.396  -2.052  -6.846
   68   1HG2  THR  10          HG21      THR  10   3.354  -4.815  -7.246
   69   2HG2  THR  10          HG22      THR  10   4.791  -3.985  -7.862
   70   3HG2  THR  10          HG23      THR  10   4.387  -3.912  -6.130
   71    H    CYS  11           H        CYS  11   6.095  -1.994  -5.932
   72    HA   CYS  11           HA       CYS  11   7.622  -0.739  -8.169
   73   1HB   CYS  11          HB1       CYS  11   8.248  -0.967  -5.217
   74   2HB   CYS  11          HB2       CYS  11   9.342  -0.285  -6.411
   75   1HN   NH2  12          HN1       NH2  12   9.615  -1.782  -8.845
   76   2HN   NH2  12          HN2       NH2  12   9.865  -3.486  -8.448
  Start of MODEL    2
    1   1H    ACE   1          HA1       ACE   1  11.647  -0.420 -10.725
    2   2H    ACE   1          HA2       ACE   1  11.045   0.766 -11.904
    3   3H    ACE   1          HA3       ACE   1  11.739   1.311 -10.350
    4    H    CYS   2           H        CYS   2   9.289   2.234 -11.032
    5    HA   CYS   2           HA       CYS   2   7.336   0.803  -9.300
    6   1HB   CYS   2          HB1       CYS   2   8.316   3.662  -9.164
    7   2HB   CYS   2          HB2       CYS   2   6.894   3.085  -8.299
    8    H    THR   3           H        THR   3   5.302   0.825 -10.050
    9    HA   THR   3           HA       THR   3   4.366   2.978 -11.804
   10    HB   THR   3           HB       THR   3   5.254   1.225 -13.321
   11    HG1  THR   3           HG1      THR   3   3.400   1.289 -14.607
   12   1HG2  THR   3          HG21      THR   3   2.814  -0.447 -12.672
   13   2HG2  THR   3          HG22      THR   3   4.233  -0.865 -13.643
   14   3HG2  THR   3          HG23      THR   3   4.366  -0.768 -11.876
   15    H    TRP   4           H        TRP   4   1.836   2.082 -12.330
   16    HA   TRP   4           HA       TRP   4   0.632   1.686  -9.604
   17   1HB   TRP   4          HB1       TRP   4  -0.638   2.596 -12.203
   18   2HB   TRP   4          HB2       TRP   4  -1.474   2.386 -10.668
   19    HD1  TRP   4           HD1      TRP   4   0.720   4.810 -12.523
   20    HE1  TRP   4           HE1      TRP   4   0.939   6.997 -11.189
   21    HE3  TRP   4           HE3      TRP   4  -1.314   3.254  -8.124
   22    HZ2  TRP   4           HZ2      TRP   4   0.234   7.969  -8.536
   23    HZ3  TRP   4           HZ3      TRP   4  -1.569   4.817  -6.209
   24    HH2  TRP   4           HH2      TRP   4  -0.807   7.175  -6.411
   25    H    GLU   5           H        GLU   5  -0.953   0.149  -9.232
   26    HA   GLU   5           HA       GLU   5  -1.450  -1.930 -11.308
   27   1HB   GLU   5          HB1       GLU   5   0.341  -2.571  -9.672
   28   2HB   GLU   5          HB2       GLU   5  -0.873  -2.509  -8.387
   29   1HG   GLU   5          HG1       GLU   5  -2.181  -4.264  -9.633
   30   2HG   GLU   5          HG2       GLU   5  -0.923  -4.270 -10.879
   31    H    GLY   6           H        GLY   6  -3.331  -0.799 -11.747
   32   1HA   GLY   6          HA1       GLY   6  -5.548  -0.261 -11.672
   33   2HA   GLY   6          HA2       GLY   6  -5.756  -1.444 -10.379
   34    H    ASN   7           H        ASN   7  -5.269  -0.768  -8.239
   35    HA   ASN   7           HA       ASN   7  -6.021   2.085  -7.631
   36   1HB   ASN   7          HB1       ASN   7  -7.737   0.127  -7.485
   37   2HB   ASN   7          HB2       ASN   7  -6.888  -0.319  -6.010
   38   1HD2  ASN   7          HD22      ASN   7  -6.567   1.904  -4.533
   39   2HD2  ASN   7          HD21      ASN   7  -8.151   2.704  -4.353
   40    H    LYS   8           H        LYS   8  -3.376   0.068  -7.316
   41    HA   LYS   8           HA       LYS   8  -2.447   1.529  -4.876
   42   1HB   LYS   8          HB1       LYS   8  -1.479  -0.430  -3.922
   43   2HB   LYS   8          HB2       LYS   8  -3.148  -0.829  -4.313
   44   1HG   LYS   8          HG1       LYS   8  -2.285  -1.938  -6.446
   45   2HG   LYS   8          HG2       LYS   8  -0.651  -1.644  -5.850
   46   1HD   LYS   8          HD1       LYS   8  -1.117  -3.882  -5.328
   47   2HD   LYS   8          HD2       LYS   8  -1.273  -3.027  -3.789
   48   1HE   LYS   8          HE1       LYS   8  -3.686  -3.098  -3.919
   49   2HE   LYS   8          HE2       LYS   8  -3.643  -3.684  -5.595
   50   1HZ   LYS   8          HZ1       LYS   8  -2.418  -5.200  -3.420
   51   2HZ   LYS   8          HZ2       LYS   8  -4.019  -5.359  -3.783
   52   3HZ   LYS   8          HZ3       LYS   8  -2.875  -5.725  -4.912
   53    H    LEU   9           H        LEU   9  -0.145   1.871  -4.764
   54    HA   LEU   9           HA       LEU   9   1.225   2.043  -7.392
   55   1HB   LEU   9          HB1       LEU   9   1.279   3.908  -5.620
   56   2HB   LEU   9          HB2       LEU   9   2.303   2.838  -4.669
   57    HG   LEU   9           HG       LEU   9   3.913   2.792  -6.671
   58   1HD1  LEU   9          HD11      LEU   9   2.121   5.097  -7.582
   59   2HD1  LEU   9          HD12      LEU   9   3.744   4.763  -8.229
   60   3HD1  LEU   9          HD13      LEU   9   2.433   3.607  -8.471
   61   1HD2  LEU   9          HD21      LEU   9   4.241   4.249  -4.644
   62   2HD2  LEU   9          HD22      LEU   9   4.939   4.910  -6.131
   63   3HD2  LEU   9          HD23      LEU   9   3.407   5.559  -5.507
   64    H    THR  10           H        THR  10   2.976   0.718  -7.934
   65    HA   THR  10           HA       THR  10   3.663  -1.555  -6.125
   66    HB   THR  10           HB       THR  10   2.552  -1.563  -8.937
   67    HG1  THR  10           HG1      THR  10   1.536  -1.742  -6.652
   68   1HG2  THR  10          HG21      THR  10   2.857  -4.057  -8.875
   69   2HG2  THR  10          HG22      THR  10   4.364  -3.161  -9.124
   70   3HG2  THR  10          HG23      THR  10   3.981  -3.850  -7.518
   71    H    CYS  11           H        CYS  11   5.746  -1.971  -6.021
   72    HA   CYS  11           HA       CYS  11   7.630  -0.949  -8.066
   73   1HB   CYS  11          HB1       CYS  11   7.931  -0.781  -5.048
   74   2HB   CYS  11          HB2       CYS  11   9.205  -0.403  -6.191
   75   1HN   NH2  12          HN1       NH2  12   9.681  -2.155  -8.077
   76   2HN   NH2  12          HN2       NH2  12   9.707  -3.802  -7.435
  Start of MODEL    3
    1   1H    ACE   1          HA1       ACE   1  10.568   0.238 -12.502
    2   2H    ACE   1          HA2       ACE   1  11.258   1.587 -11.566
    3   3H    ACE   1          HA3       ACE   1  11.669  -0.091 -11.151
    4    H    CYS   2           H        CYS   2   9.293   2.437 -10.847
    5    HA   CYS   2           HA       CYS   2   7.421   0.686  -9.330
    6   1HB   CYS   2          HB1       CYS   2   8.274   3.512  -8.699
    7   2HB   CYS   2          HB2       CYS   2   6.950   2.697  -7.880
    8    H    THR   3           H        THR   3   5.320   0.853  -9.840
    9    HA   THR   3           HA       THR   3   4.345   2.956 -11.686
   10    HB   THR   3           HB       THR   3   5.348   1.146 -13.066
   11    HG1  THR   3           HG1      THR   3   3.621   1.094 -14.432
   12   1HG2  THR   3          HG21      THR   3   4.090  -0.975 -13.361
   13   2HG2  THR   3          HG22      THR   3   4.850  -0.863 -11.767
   14   3HG2  THR   3          HG23      THR   3   3.102  -0.590 -11.946
   15    H    TRP   4           H        TRP   4   1.880   2.359 -12.222
   16    HA   TRP   4           HA       TRP   4   0.524   1.935  -9.591
   17   1HB   TRP   4          HB1       TRP   4  -0.501   2.971 -12.248
   18   2HB   TRP   4          HB2       TRP   4  -1.578   2.448 -10.952
   19    HD1  TRP   4           HD1      TRP   4   0.695   5.282 -11.926
   20    HE1  TRP   4           HE1      TRP   4   0.563   7.187 -10.201
   21    HE3  TRP   4           HE3      TRP   4  -2.367   3.064  -8.469
   22    HZ2  TRP   4           HZ2      TRP   4  -0.789   7.729  -7.726
   23    HZ3  TRP   4           HZ3      TRP   4  -3.176   4.355  -6.501
   24    HH2  TRP   4           HH2      TRP   4  -2.394   6.680  -6.125
   25    H    GLU   5           H        GLU   5  -0.930   0.339  -9.200
   26    HA   GLU   5           HA       GLU   5  -1.326  -1.800 -11.226
   27   1HB   GLU   5          HB1       GLU   5   0.558  -2.282  -9.539
   28   2HB   GLU   5          HB2       GLU   5  -0.716  -2.434  -8.320
   29   1HG   GLU   5          HG1       GLU   5  -1.814  -4.078 -10.061
   30   2HG   GLU   5          HG2       GLU   5  -0.237  -4.066 -10.851
   31    H    GLY   6           H        GLY   6  -3.361  -1.208 -11.642
   32   1HA   GLY   6          HA1       GLY   6  -5.626  -1.192 -11.555
   33   2HA   GLY   6          HA2       GLY   6  -5.537  -2.120 -10.058
   34    H    ASN   7           H        ASN   7  -4.817  -0.676  -8.153
   35    HA   ASN   7           HA       ASN   7  -5.784   2.109  -8.176
   36   1HB   ASN   7          HB1       ASN   7  -7.474  -0.102  -7.153
   37   2HB   ASN   7          HB2       ASN   7  -7.174   1.120  -5.937
   38   1HD2  ASN   7          HD22      ASN   7  -7.483   1.880  -9.473
   39   2HD2  ASN   7          HD21      ASN   7  -8.962   2.817  -9.154
   40    H    LYS   8           H        LYS   8  -3.379   0.122  -7.247
   41    HA   LYS   8           HA       LYS   8  -2.525   1.967  -5.026
   42   1HB   LYS   8          HB1       LYS   8  -2.973  -0.837  -4.736
   43   2HB   LYS   8          HB2       LYS   8  -1.246  -0.684  -5.034
   44   1HG   LYS   8          HG1       LYS   8  -1.182   1.102  -3.204
   45   2HG   LYS   8          HG2       LYS   8  -2.872   0.719  -2.867
   46   1HD   LYS   8          HD1       LYS   8  -1.298  -0.362  -1.301
   47   2HD   LYS   8          HD2       LYS   8  -2.275  -1.547  -2.175
   48   1HE   LYS   8          HE1       LYS   8  -0.404  -2.065  -3.661
   49   2HE   LYS   8          HE2       LYS   8   0.554  -0.741  -2.968
   50   1HZ   LYS   8          HZ1       LYS   8   0.365  -1.974  -0.839
   51   2HZ   LYS   8          HZ2       LYS   8  -0.230  -3.252  -1.685
   52   3HZ   LYS   8          HZ3       LYS   8   1.292  -2.687  -2.000
   53    H    LEU   9           H        LEU   9  -0.125   1.920  -4.763
   54    HA   LEU   9           HA       LEU   9   1.251   2.031  -7.396
   55   1HB   LEU   9          HB1       LEU   9   1.354   3.849  -5.420
   56   2HB   LEU   9          HB2       LEU   9   2.529   2.734  -4.742
   57    HG   LEU   9           HG       LEU   9   3.716   2.891  -7.078
   58   1HD1  LEU   9          HD11      LEU   9   1.813   4.022  -8.260
   59   2HD1  LEU   9          HD12      LEU   9   2.017   5.429  -7.197
   60   3HD1  LEU   9          HD13      LEU   9   3.308   4.962  -8.323
   61   1HD2  LEU   9          HD21      LEU   9   3.608   5.172  -5.065
   62   2HD2  LEU   9          HD22      LEU   9   4.837   3.898  -5.250
   63   3HD2  LEU   9          HD23      LEU   9   4.715   5.184  -6.450
   64    H    THR  10           H        THR  10   2.986   0.608  -7.876
   65    HA   THR  10           HA       THR  10   3.802  -1.297  -5.782
   66    HB   THR  10           HB       THR  10   1.963  -2.212  -7.487
   67    HG1  THR  10           HG1      THR  10   2.710  -3.414  -5.900
   68   1HG2  THR  10          HG21      THR  10   3.005  -3.662  -9.195
   69   2HG2  THR  10          HG22      THR  10   3.206  -1.947  -9.599
   70   3HG2  THR  10          HG23      THR  10   4.565  -2.895  -8.943
   71    H    CYS  11           H        CYS  11   5.864  -2.374  -6.250
   72    HA   CYS  11           HA       CYS  11   7.584  -0.975  -8.249
   73   1HB   CYS  11          HB1       CYS  11   8.197  -1.567  -5.351
   74   2HB   CYS  11          HB2       CYS  11   9.398  -1.039  -6.526
   75   1HN   NH2  12          HN1       NH2  12   8.688  -2.339  -9.565
   76   2HN   NH2  12          HN2       NH2  12   8.904  -4.057  -9.213
  Start of MODEL    4
    1   1H    ACE   1          HA1       ACE   1  11.352   2.450 -10.987
    2   2H    ACE   1          HA2       ACE   1  11.444   0.716 -11.394
    3   3H    ACE   1          HA3       ACE   1  10.409   1.795 -12.351
    4    H    CYS   2           H        CYS   2   8.766   2.992 -11.069
    5    HA   CYS   2           HA       CYS   2   7.347   1.181  -9.186
    6   1HB   CYS   2          HB1       CYS   2   7.426   4.201  -9.274
    7   2HB   CYS   2          HB2       CYS   2   6.211   3.301  -8.362
    8    H    THR   3           H        THR   3   5.181   0.884  -9.590
    9    HA   THR   3           HA       THR   3   4.014   1.894 -12.139
   10    HB   THR   3           HB       THR   3   4.530  -1.002 -11.354
   11    HG1  THR   3           HG1      THR   3   5.989   0.667 -12.569
   12   1HG2  THR   3          HG21      THR   3   3.510  -1.634 -13.494
   13   2HG2  THR   3          HG22      THR   3   2.304  -0.879 -12.451
   14   3HG2  THR   3          HG23      THR   3   3.028   0.050 -13.793
   15    H    TRP   4           H        TRP   4   1.816   1.866 -12.219
   16    HA   TRP   4           HA       TRP   4   0.375   1.602  -9.649
   17   1HB   TRP   4          HB1       TRP   4  -0.164   2.978 -12.289
   18   2HB   TRP   4          HB2       TRP   4  -1.463   2.649 -11.150
   19    HD1  TRP   4           HD1      TRP   4   1.406   5.028 -11.700
   20    HE1  TRP   4           HE1      TRP   4   1.426   6.812  -9.844
   21    HE3  TRP   4           HE3      TRP   4  -2.012   2.936  -8.529
   22    HZ2  TRP   4           HZ2      TRP   4   0.024   7.334  -7.375
   23    HZ3  TRP   4           HZ3      TRP   4  -2.663   4.098  -6.428
   24    HH2  TRP   4           HH2      TRP   4  -1.674   6.303  -5.861
   25    H    GLU   5           H        GLU   5  -0.998   0.085  -9.237
   26    HA   GLU   5           HA       GLU   5  -1.679  -2.025 -11.216
   27   1HB   GLU   5          HB1       GLU   5   0.049  -2.485  -9.401
   28   2HB   GLU   5          HB2       GLU   5  -1.220  -2.262  -8.209
   29   1HG   GLU   5          HG1       GLU   5  -0.853  -4.606  -8.580
   30   2HG   GLU   5          HG2       GLU   5  -2.445  -4.210  -9.226
   31    H    GLY   6           H        GLY   6  -3.402  -0.653 -11.760
   32   1HA   GLY   6          HA1       GLY   6  -5.543   0.052 -11.910
   33   2HA   GLY   6          HA2       GLY   6  -5.981  -1.105 -10.658
   34    H    ASN   7           H        ASN   7  -5.027  -0.228  -8.414
   35    HA   ASN   7           HA       ASN   7  -5.508   2.680  -7.979
   36   1HB   ASN   7          HB1       ASN   7  -7.526   0.591  -7.401
   37   2HB   ASN   7          HB2       ASN   7  -7.100   1.502  -5.968
   38   1HD2  ASN   7          HD22      ASN   7  -7.426   2.557  -9.456
   39   2HD2  ASN   7          HD21      ASN   7  -8.659   3.751  -8.992
   40    H    LYS   8           H        LYS   8  -3.403   0.358  -7.544
   41    HA   LYS   8           HA       LYS   8  -2.427   1.335  -4.892
   42   1HB   LYS   8          HB1       LYS   8  -3.721  -0.926  -4.931
   43   2HB   LYS   8          HB2       LYS   8  -2.381  -1.560  -5.865
   44   1HG   LYS   8          HG1       LYS   8  -2.186  -2.180  -3.550
   45   2HG   LYS   8          HG2       LYS   8  -0.855  -1.090  -3.929
   46   1HD   LYS   8          HD1       LYS   8  -3.365   0.191  -2.865
   47   2HD   LYS   8          HD2       LYS   8  -2.537  -0.874  -1.739
   48   1HE   LYS   8          HE1       LYS   8  -1.026   1.293  -3.230
   49   2HE   LYS   8          HE2       LYS   8  -1.922   1.638  -1.740
   50   1HZ   LYS   8          HZ1       LYS   8  -0.631  -0.023  -0.632
   51   2HZ   LYS   8          HZ2       LYS   8   0.225  -0.344  -2.004
   52   3HZ   LYS   8          HZ3       LYS   8   0.347   1.134  -1.279
   53    H    LEU   9           H        LEU   9  -0.072   1.114  -4.672
   54    HA   LEU   9           HA       LEU   9   1.329   1.376  -7.293
   55   1HB   LEU   9          HB1       LEU   9   1.125   3.339  -5.719
   56   2HB   LEU   9          HB2       LEU   9   2.037   2.418  -4.527
   57    HG   LEU   9           HG       LEU   9   4.021   2.443  -6.054
   58   1HD1  LEU   9          HD11      LEU   9   2.368   4.404  -7.718
   59   2HD1  LEU   9          HD12      LEU   9   4.086   4.030  -7.933
   60   3HD1  LEU   9          HD13      LEU   9   2.870   2.790  -8.250
   61   1HD2  LEU   9          HD21      LEU   9   3.693   4.171  -4.284
   62   2HD2  LEU   9          HD22      LEU   9   4.547   4.824  -5.688
   63   3HD2  LEU   9          HD23      LEU   9   2.826   5.192  -5.452
   64    H    THR  10           H        THR  10   3.073   0.092  -7.777
   65    HA   THR  10           HA       THR  10   4.274  -1.612  -5.657
   66    HB   THR  10           HB       THR  10   2.924  -3.155  -6.922
   67    HG1  THR  10           HG1      THR  10   4.731  -4.187  -6.542
   68   1HG2  THR  10          HG21      THR  10   3.215  -3.598  -9.308
   69   2HG2  THR  10          HG22      THR  10   2.611  -1.954  -9.071
   70   3HG2  THR  10          HG23      THR  10   4.329  -2.232  -9.463
   71    H    CYS  11           H        CYS  11   6.595  -1.950  -5.937
   72    HA   CYS  11           HA       CYS  11   7.844  -0.579  -8.212
   73   1HB   CYS  11          HB1       CYS  11   8.848  -0.115  -5.401
   74   2HB   CYS  11          HB2       CYS  11   9.479   0.576  -6.889
   75   1HN   NH2  12          HN1       NH2  12  10.039  -1.323  -8.632
   76   2HN   NH2  12          HN2       NH2  12  10.557  -2.878  -7.963
  Start of MODEL    5
    1   1H    ACE   1          HA1       ACE   1  11.531   0.487 -11.394
    2   2H    ACE   1          HA2       ACE   1  10.702   1.823 -12.220
    3   3H    ACE   1          HA3       ACE   1  11.574   2.119 -10.692
    4    H    CYS   2           H        CYS   2   8.937   2.887 -10.974
    5    HA   CYS   2           HA       CYS   2   7.386   0.910  -9.372
    6   1HB   CYS   2          HB1       CYS   2   7.535   3.908  -9.052
    7   2HB   CYS   2          HB2       CYS   2   6.307   2.921  -8.263
    8    H    THR   3           H        THR   3   5.184   0.983  -9.537
    9    HA   THR   3           HA       THR   3   3.990   1.917 -12.122
   10    HB   THR   3           HB       THR   3   3.034  -0.431 -12.270
   11    HG1  THR   3           HG1      THR   3   4.635  -0.804 -10.064
   12   1HG2  THR   3          HG21      THR   3   5.062  -1.417 -13.321
   13   2HG2  THR   3          HG22      THR   3   4.712   0.239 -13.850
   14   3HG2  THR   3          HG23      THR   3   6.022  -0.067 -12.686
   15    H    TRP   4           H        TRP   4   1.758   2.095 -12.089
   16    HA   TRP   4           HA       TRP   4   0.349   1.870  -9.458
   17   1HB   TRP   4          HB1       TRP   4  -0.122   3.553 -11.884
   18   2HB   TRP   4          HB2       TRP   4  -1.418   3.132 -10.778
   19    HD1  TRP   4           HD1      TRP   4   1.616   5.354 -11.021
   20    HE1  TRP   4           HE1      TRP   4   1.567   7.051  -9.083
   21    HE3  TRP   4           HE3      TRP   4  -2.000   3.188  -8.131
   22    HZ2  TRP   4           HZ2      TRP   4  -0.063   7.565  -6.754
   23    HZ3  TRP   4           HZ3      TRP   4  -2.801   4.311  -6.060
   24    HH2  TRP   4           HH2      TRP   4  -1.884   6.522  -5.402
   25    H    GLU   5           H        GLU   5  -0.519  -0.078  -9.237
   26    HA   GLU   5           HA       GLU   5  -1.518  -1.565 -11.640
   27   1HB   GLU   5          HB1       GLU   5  -0.623  -2.639  -8.945
   28   2HB   GLU   5          HB2       GLU   5  -1.301  -3.594 -10.266
   29   1HG   GLU   5          HG1       GLU   5   1.331  -2.054 -10.326
   30   2HG   GLU   5          HG2       GLU   5   1.133  -3.800 -10.218
   31    H    GLY   6           H        GLY   6  -3.576  -1.039 -11.887
   32   1HA   GLY   6          HA1       GLY   6  -5.842  -0.968 -11.552
   33   2HA   GLY   6          HA2       GLY   6  -5.619  -1.844 -10.037
   34    H    ASN   7           H        ASN   7  -4.798  -0.537  -8.223
   35    HA   ASN   7           HA       ASN   7  -5.430   2.343  -8.193
   36   1HB   ASN   7          HB1       ASN   7  -7.150   2.214  -6.477
   37   2HB   ASN   7          HB2       ASN   7  -7.642   1.313  -7.904
   38   1HD2  ASN   7          HD22      ASN   7  -6.410   0.984  -4.572
   39   2HD2  ASN   7          HD21      ASN   7  -7.055  -0.667  -4.401
   40    H    LYS   8           H        LYS   8  -3.107   0.360  -7.537
   41    HA   LYS   8           HA       LYS   8  -2.269   1.814  -5.081
   42   1HB   LYS   8          HB1       LYS   8  -1.367  -0.268  -4.128
   43   2HB   LYS   8          HB2       LYS   8  -3.116  -0.312  -4.253
   44   1HG   LYS   8          HG1       LYS   8  -3.132  -1.829  -6.032
   45   2HG   LYS   8          HG2       LYS   8  -1.464  -1.525  -6.500
   46   1HD   LYS   8          HD1       LYS   8  -2.097  -2.818  -3.827
   47   2HD   LYS   8          HD2       LYS   8  -2.064  -3.734  -5.335
   48   1HE   LYS   8          HE1       LYS   8   0.077  -4.012  -4.437
   49   2HE   LYS   8          HE2       LYS   8   0.252  -2.872  -5.775
   50   1HZ   LYS   8          HZ1       LYS   8  -0.093  -1.872  -3.068
   51   2HZ   LYS   8          HZ2       LYS   8   1.383  -2.437  -3.547
   52   3HZ   LYS   8          HZ3       LYS   8   0.690  -1.181  -4.350
   53    H    LEU   9           H        LEU   9   0.022   1.762  -4.693
   54    HA   LEU   9           HA       LEU   9   1.581   1.821  -7.185
   55   1HB   LEU   9          HB1       LEU   9   1.514   3.729  -5.440
   56   2HB   LEU   9          HB2       LEU   9   2.398   2.648  -4.366
   57    HG   LEU   9           HG       LEU   9   4.192   2.505  -6.226
   58   1HD1  LEU   9          HD11      LEU   9   2.608   4.921  -7.218
   59   2HD1  LEU   9          HD12      LEU   9   4.251   4.510  -7.746
   60   3HD1  LEU   9          HD13      LEU   9   2.904   3.422  -8.118
   61   1HD2  LEU   9          HD21      LEU   9   4.328   3.913  -4.102
   62   2HD2  LEU   9          HD22      LEU   9   5.305   4.475  -5.467
   63   3HD2  LEU   9          HD23      LEU   9   3.773   5.293  -5.078
   64    H    THR  10           H        THR  10   2.650   0.137  -7.815
   65    HA   THR  10           HA       THR  10   3.778  -1.857  -5.873
   66    HB   THR  10           HB       THR  10   3.138  -2.306  -8.819
   67    HG1  THR  10           HG1      THR  10   1.283  -2.021  -7.613
   68   1HG2  THR  10          HG21      THR  10   3.273  -4.729  -8.090
   69   2HG2  THR  10          HG22      THR  10   4.825  -3.876  -8.089
   70   3HG2  THR  10          HG23      THR  10   3.965  -4.173  -6.553
   71    H    CYS  11           H        CYS  11   6.021  -1.982  -5.870
   72    HA   CYS  11           HA       CYS  11   7.495  -0.598  -8.074
   73   1HB   CYS  11          HB1       CYS  11   8.084  -0.678  -5.106
   74   2HB   CYS  11          HB2       CYS  11   9.206  -0.071  -6.317
   75   1HN   NH2  12          HN1       NH2  12   9.320  -1.601  -8.918
   76   2HN   NH2  12          HN2       NH2  12   9.745  -3.249  -8.456
  Start of MODEL    6
    1   1H    ACE   1          HA1       ACE   1  10.812   2.418 -11.539
    2   2H    ACE   1          HA2       ACE   1  11.027   3.472 -10.115
    3   3H    ACE   1          HA3       ACE   1  11.706   1.831 -10.117
    4    H    CYS   2           H        CYS   2   8.547   3.384 -10.780
    5    HA   CYS   2           HA       CYS   2   7.221   1.304  -9.149
    6   1HB   CYS   2          HB1       CYS   2   6.821   4.309  -9.126
    7   2HB   CYS   2          HB2       CYS   2   5.649   3.195  -8.427
    8    H    THR   3           H        THR   3   5.165   0.725  -9.715
    9    HA   THR   3           HA       THR   3   4.064   1.549 -12.365
   10    HB   THR   3           HB       THR   3   4.495  -1.246 -11.225
   11    HG1  THR   3           HG1      THR   3   5.907  -1.408 -12.986
   12   1HG2  THR   3          HG21      THR   3   3.802  -2.017 -13.498
   13   2HG2  THR   3          HG22      THR   3   2.480  -1.273 -12.593
   14   3HG2  THR   3          HG23      THR   3   3.297  -0.359 -13.887
   15    H    TRP   4           H        TRP   4   1.867   1.855 -12.335
   16    HA   TRP   4           HA       TRP   4   0.370   1.527  -9.828
   17   1HB   TRP   4          HB1       TRP   4  -0.240   2.715 -12.543
   18   2HB   TRP   4          HB2       TRP   4  -1.542   2.314 -11.440
   19    HD1  TRP   4           HD1      TRP   4   0.840   5.053 -12.148
   20    HE1  TRP   4           HE1      TRP   4   0.722   6.875 -10.341
   21    HE3  TRP   4           HE3      TRP   4  -2.055   2.623  -8.698
   22    HZ2  TRP   4           HZ2      TRP   4  -0.307   7.162  -7.658
   23    HZ3  TRP   4           HZ3      TRP   4  -2.525   3.673  -6.485
   24    HH2  TRP   4           HH2      TRP   4  -1.670   5.927  -5.963
   25    H    GLU   5           H        GLU   5  -0.799  -0.086  -9.256
   26    HA   GLU   5           HA       GLU   5  -1.714  -2.141 -11.198
   27   1HB   GLU   5          HB1       GLU   5  -0.081  -2.619  -9.101
   28   2HB   GLU   5          HB2       GLU   5  -1.610  -2.742  -8.247
   29   1HG   GLU   5          HG1       GLU   5  -0.857  -4.228 -10.816
   30   2HG   GLU   5          HG2       GLU   5  -0.740  -4.919  -9.203
   31    H    GLY   6           H        GLY   6  -3.190  -0.430 -11.714
   32   1HA   GLY   6          HA1       GLY   6  -5.288   0.550 -11.770
   33   2HA   GLY   6          HA2       GLY   6  -5.821  -0.601 -10.542
   34    H    ASN   7           H        ASN   7  -5.527  -0.095  -8.366
   35    HA   ASN   7           HA       ASN   7  -5.473   2.843  -7.708
   36   1HB   ASN   7          HB1       ASN   7  -7.642   1.427  -7.692
   37   2HB   ASN   7          HB2       ASN   7  -7.022   0.715  -6.207
   38   1HD2  ASN   7          HD22      ASN   7  -5.838   3.338  -5.212
   39   2HD2  ASN   7          HD21      ASN   7  -7.281   4.336  -4.895
   40    H    LYS   8           H        LYS   8  -3.635   0.037  -7.321
   41    HA   LYS   8           HA       LYS   8  -2.326   0.968  -4.753
   42   1HB   LYS   8          HB1       LYS   8  -2.701  -1.756  -6.034
   43   2HB   LYS   8          HB2       LYS   8  -1.269  -1.426  -5.048
   44   1HG   LYS   8          HG1       LYS   8  -2.741  -0.667  -3.183
   45   2HG   LYS   8          HG2       LYS   8  -4.160  -1.123  -4.127
   46   1HD   LYS   8          HD1       LYS   8  -1.958  -3.056  -3.230
   47   2HD   LYS   8          HD2       LYS   8  -3.466  -2.762  -2.373
   48   1HE   LYS   8          HE1       LYS   8  -4.107  -4.622  -3.512
   49   2HE   LYS   8          HE2       LYS   8  -4.588  -3.396  -4.695
   50   1HZ   LYS   8          HZ1       LYS   8  -2.354  -3.803  -5.699
   51   2HZ   LYS   8          HZ2       LYS   8  -2.209  -5.106  -4.694
   52   3HZ   LYS   8          HZ3       LYS   8  -3.424  -5.056  -5.807
   53    H    LEU   9           H        LEU   9   0.011   0.958  -4.792
   54    HA   LEU   9           HA       LEU   9   1.212   1.206  -7.519
   55   1HB   LEU   9          HB1       LEU   9   1.092   3.296  -5.978
   56   2HB   LEU   9          HB2       LEU   9   2.257   2.453  -4.962
   57    HG   LEU   9           HG       LEU   9   3.723   2.286  -7.127
   58   1HD1  LEU   9          HD11      LEU   9   1.949   2.993  -8.742
   59   2HD1  LEU   9          HD12      LEU   9   1.857   4.561  -7.925
   60   3HD1  LEU   9          HD13      LEU   9   3.337   4.087  -8.774
   61   1HD2  LEU   9          HD21      LEU   9   3.144   4.949  -5.762
   62   2HD2  LEU   9          HD22      LEU   9   4.335   3.729  -5.264
   63   3HD2  LEU   9          HD23      LEU   9   4.567   4.625  -6.772
   64    H    THR  10           H        THR  10   2.981  -0.058  -7.960
   65    HA   THR  10           HA       THR  10   4.106  -1.812  -5.803
   66    HB   THR  10           HB       THR  10   3.453  -2.549  -8.688
   67    HG1  THR  10           HG1      THR  10   1.827  -2.347  -6.884
   68   1HG2  THR  10          HG21      THR  10   4.503  -4.282  -6.400
   69   2HG2  THR  10          HG22      THR  10   4.046  -4.841  -8.021
   70   3HG2  THR  10          HG23      THR  10   5.455  -3.784  -7.824
   71    H    CYS  11           H        CYS  11   6.391  -1.718  -5.741
   72    HA   CYS  11           HA       CYS  11   7.732  -0.359  -8.032
   73   1HB   CYS  11          HB1       CYS  11   8.295   0.156  -5.104
   74   2HB   CYS  11          HB2       CYS  11   9.029   0.971  -6.478
   75   1HN   NH2  12          HN1       NH2  12   9.930  -0.882  -8.386
   76   2HN   NH2  12          HN2       NH2  12  10.594  -2.367  -7.679
  Start of MODEL    7
    1   1H    ACE   1          HA1       ACE   1  11.545   2.324 -10.682
    2   2H    ACE   1          HA2       ACE   1  11.901   0.587 -10.819
    3   3H    ACE   1          HA3       ACE   1  10.977   1.401 -12.102
    4    H    CYS   2           H        CYS   2   9.110   2.786 -10.944
    5    HA   CYS   2           HA       CYS   2   7.499   0.923  -9.291
    6   1HB   CYS   2          HB1       CYS   2   7.727   3.925  -9.035
    7   2HB   CYS   2          HB2       CYS   2   6.657   2.931  -8.050
    8    H    THR   3           H        THR   3   5.417   0.689  -9.863
    9    HA   THR   3           HA       THR   3   4.176   2.437 -11.913
   10    HB   THR   3           HB       THR   3   5.363   0.624 -13.124
   11    HG1  THR   3           HG1      THR   3   3.467   0.018 -14.304
   12   1HG2  THR   3          HG21      THR   3   3.253  -1.301 -12.090
   13   2HG2  THR   3          HG22      THR   3   4.689  -1.636 -13.081
   14   3HG2  THR   3          HG23      THR   3   4.878  -1.216 -11.374
   15    H    TRP   4           H        TRP   4   1.895   1.390 -12.383
   16    HA   TRP   4           HA       TRP   4   0.506   1.340  -9.709
   17   1HB   TRP   4          HB1       TRP   4  -0.212   2.781 -12.273
   18   2HB   TRP   4          HB2       TRP   4  -1.365   2.473 -10.991
   19    HD1  TRP   4           HD1      TRP   4   1.485   4.764 -11.876
   20    HE1  TRP   4           HE1      TRP   4   1.518   6.732 -10.217
   21    HE3  TRP   4           HE3      TRP   4  -1.736   2.929  -8.356
   22    HZ2  TRP   4           HZ2      TRP   4   0.091   7.527  -7.831
   23    HZ3  TRP   4           HZ3      TRP   4  -2.338   4.277  -6.365
   24    HH2  TRP   4           HH2      TRP   4  -1.480   6.604  -6.127
   25    H    GLU   5           H        GLU   5  -1.278   0.136  -9.473
   26    HA   GLU   5           HA       GLU   5  -2.125  -1.808 -11.571
   27   1HB   GLU   5          HB1       GLU   5  -1.351  -2.413  -8.684
   28   2HB   GLU   5          HB2       GLU   5  -2.084  -3.554  -9.827
   29   1HG   GLU   5          HG1       GLU   5  -0.093  -3.144 -11.365
   30   2HG   GLU   5          HG2       GLU   5   0.658  -2.233 -10.047
   31    H    GLY   6           H        GLY   6  -3.933  -0.489 -11.884
   32   1HA   GLY   6          HA1       GLY   6  -6.146   0.063 -11.685
   33   2HA   GLY   6          HA2       GLY   6  -6.270  -1.074 -10.344
   34    H    ASN   7           H        ASN   7  -5.344  -0.291  -8.300
   35    HA   ASN   7           HA       ASN   7  -5.613   2.624  -7.662
   36   1HB   ASN   7          HB1       ASN   7  -7.190   0.388  -6.298
   37   2HB   ASN   7          HB2       ASN   7  -7.144   2.061  -5.762
   38   1HD2  ASN   7          HD21      ASN   7  -7.457   3.315  -8.471
   39   2HD2  ASN   7          HD22      ASN   7  -9.131   2.912  -8.833
   40    H    LYS   8           H        LYS   8  -3.601   0.089  -7.534
   41    HA   LYS   8           HA       LYS   8  -2.353   0.760  -4.874
   42   1HB   LYS   8          HB1       LYS   8  -3.332  -1.412  -4.825
   43   2HB   LYS   8          HB2       LYS   8  -2.723  -1.822  -6.425
   44   1HG   LYS   8          HG1       LYS   8  -0.394  -1.882  -5.509
   45   2HG   LYS   8          HG2       LYS   8  -1.057  -1.545  -3.890
   46   1HD   LYS   8          HD1       LYS   8  -2.512  -3.574  -4.118
   47   2HD   LYS   8          HD2       LYS   8  -1.770  -3.916  -5.693
   48   1HE   LYS   8          HE1       LYS   8   0.394  -4.291  -4.661
   49   2HE   LYS   8          HE2       LYS   8  -0.216  -3.736  -3.087
   50   1HZ   LYS   8          HZ1       LYS   8  -1.793  -5.577  -3.182
   51   2HZ   LYS   8          HZ2       LYS   8  -1.053  -6.143  -4.541
   52   3HZ   LYS   8          HZ3       LYS   8  -0.223  -6.073  -3.115
   53    H    LEU   9           H        LEU   9  -0.113   0.858  -4.846
   54    HA   LEU   9           HA       LEU   9   1.294   1.440  -7.421
   55   1HB   LEU   9          HB1       LEU   9   0.569   3.371  -6.089
   56   2HB   LEU   9          HB2       LEU   9   1.401   2.767  -4.670
   57    HG   LEU   9           HG       LEU   9   2.846   3.576  -7.236
   58   1HD1  LEU   9          HD11      LEU   9   1.515   5.453  -6.282
   59   2HD1  LEU   9          HD12      LEU   9   2.306   5.216  -4.715
   60   3HD1  LEU   9          HD13      LEU   9   3.249   5.737  -6.131
   61   1HD2  LEU   9          HD21      LEU   9   3.780   3.142  -4.355
   62   2HD2  LEU   9          HD22      LEU   9   4.355   2.297  -5.810
   63   3HD2  LEU   9          HD23      LEU   9   4.741   3.998  -5.572
   64    H    THR  10           H        THR  10   3.199   0.278  -7.745
   65    HA   THR  10           HA       THR  10   4.488  -1.003  -5.379
   66    HB   THR  10           HB       THR  10   4.701  -3.131  -6.590
   67    HG1  THR  10           HG1      THR  10   2.728  -2.941  -8.298
   68   1HG2  THR  10          HG21      THR  10   1.765  -2.357  -6.413
   69   2HG2  THR  10          HG22      THR  10   2.472  -3.984  -6.288
   70   3HG2  THR  10          HG23      THR  10   2.775  -2.789  -5.015
   71    H    CYS  11           H        CYS  11   6.653  -1.678  -5.671
   72    HA   CYS  11           HA       CYS  11   8.094  -0.517  -7.996
   73   1HB   CYS  11          HB1       CYS  11   8.938  -0.504  -5.090
   74   2HB   CYS  11          HB2       CYS  11   9.904   0.084  -6.433
   75   1HN   NH2  12          HN1       NH2  12   9.738  -1.741  -8.843
   76   2HN   NH2  12          HN2       NH2  12  10.112  -3.369  -8.260
  Start of MODEL    8
    1   1H    ACE   1          HA1       ACE   1  11.899   1.838 -10.711
    2   2H    ACE   1          HA2       ACE   1  11.274   0.475 -11.665
    3   3H    ACE   1          HA3       ACE   1  10.832   2.134 -12.100
    4    H    CYS   2           H        CYS   2   8.793   2.566 -11.573
    5    HA   CYS   2           HA       CYS   2   7.464   1.155  -9.363
    6   1HB   CYS   2          HB1       CYS   2   7.588   4.137  -9.855
    7   2HB   CYS   2          HB2       CYS   2   6.225   3.417  -9.014
    8    H    THR   3           H        THR   3   5.361   0.657  -9.847
    9    HA   THR   3           HA       THR   3   4.092   1.588 -12.387
   10    HB   THR   3           HB       THR   3   4.807  -1.228 -11.560
   11    HG1  THR   3           HG1      THR   3   5.272  -1.193 -13.866
   12   1HG2  THR   3          HG21      THR   3   3.375  -2.117 -13.366
   13   2HG2  THR   3          HG22      THR   3   2.420  -1.434 -12.060
   14   3HG2  THR   3          HG23      THR   3   2.629  -0.514 -13.569
   15    H    TRP   4           H        TRP   4   1.999   2.025 -12.162
   16    HA   TRP   4           HA       TRP   4   0.562   1.425  -9.650
   17   1HB   TRP   4          HB1       TRP   4  -0.178   3.028 -12.117
   18   2HB   TRP   4          HB2       TRP   4  -1.365   2.567 -10.912
   19    HD1  TRP   4           HD1      TRP   4   1.435   4.990 -11.498
   20    HE1  TRP   4           HE1      TRP   4   1.628   6.648  -9.537
   21    HE3  TRP   4           HE3      TRP   4  -1.964   2.885  -8.273
   22    HZ2  TRP   4           HZ2      TRP   4   0.632   6.895  -6.859
   23    HZ3  TRP   4           HZ3      TRP   4  -2.287   3.844  -6.008
   24    HH2  TRP   4           HH2      TRP   4  -0.978   5.828  -5.283
   25    H    GLU   5           H        GLU   5  -1.141   0.179  -9.470
   26    HA   GLU   5           HA       GLU   5  -1.906  -1.826 -11.540
   27   1HB   GLU   5          HB1       GLU   5  -1.059  -2.084  -8.627
   28   2HB   GLU   5          HB2       GLU   5  -2.057  -3.315  -9.382
   29   1HG   GLU   5          HG1       GLU   5   0.663  -2.438 -10.459
   30   2HG   GLU   5          HG2       GLU   5   0.435  -3.758  -9.321
   31    H    GLY   6           H        GLY   6  -3.535  -0.022 -11.835
   32   1HA   GLY   6          HA1       GLY   6  -5.621   0.936 -11.542
   33   2HA   GLY   6          HA2       GLY   6  -6.058  -0.443 -10.517
   34    H    ASN   7           H        ASN   7  -6.272  -0.047  -8.318
   35    HA   ASN   7           HA       ASN   7  -5.680   2.691  -7.360
   36   1HB   ASN   7          HB1       ASN   7  -7.247   2.424  -5.730
   37   2HB   ASN   7          HB2       ASN   7  -7.934   1.513  -7.059
   38   1HD2  ASN   7          HD22      ASN   7  -6.006   1.101  -4.049
   39   2HD2  ASN   7          HD21      ASN   7  -6.876  -0.386  -3.597
   40    H    LYS   8           H        LYS   8  -3.808   0.038  -7.537
   41    HA   LYS   8           HA       LYS   8  -2.494   0.271  -4.860
   42   1HB   LYS   8          HB1       LYS   8  -3.579  -1.871  -5.439
   43   2HB   LYS   8          HB2       LYS   8  -2.715  -1.912  -6.965
   44   1HG   LYS   8          HG1       LYS   8  -0.559  -2.170  -5.721
   45   2HG   LYS   8          HG2       LYS   8  -1.503  -2.312  -4.217
   46   1HD   LYS   8          HD1       LYS   8  -2.645  -4.297  -5.058
   47   2HD   LYS   8          HD2       LYS   8  -1.985  -4.051  -6.686
   48   1HE   LYS   8          HE1       LYS   8   0.306  -4.395  -5.816
   49   2HE   LYS   8          HE2       LYS   8  -0.366  -4.739  -4.208
   50   1HZ   LYS   8          HZ1       LYS   8  -1.006  -6.247  -6.644
   51   2HZ   LYS   8          HZ2       LYS   8   0.108  -6.707  -5.519
   52   3HZ   LYS   8          HZ3       LYS   8  -1.485  -6.604  -5.108
   53    H    LEU   9           H        LEU   9  -0.169   0.488  -4.830
   54    HA   LEU   9           HA       LEU   9   1.143   1.064  -7.456
   55   1HB   LEU   9          HB1       LEU   9   0.921   3.108  -6.098
   56   2HB   LEU   9          HB2       LEU   9   1.688   2.295  -4.735
   57    HG   LEU   9           HG       LEU   9   3.791   2.066  -6.125
   58   1HD1  LEU   9          HD11      LEU   9   2.685   2.354  -8.399
   59   2HD1  LEU   9          HD12      LEU   9   2.424   4.046  -7.987
   60   3HD1  LEU   9          HD13      LEU   9   4.071   3.417  -8.127
   61   1HD2  LEU   9          HD21      LEU   9   3.525   3.842  -4.466
   62   2HD2  LEU   9          HD22      LEU   9   4.490   4.370  -5.852
   63   3HD2  LEU   9          HD23      LEU   9   2.794   4.897  -5.700
   64    H    THR  10           H        THR  10   3.170   0.243  -7.819
   65    HA   THR  10           HA       THR  10   4.269  -1.658  -5.827
   66    HB   THR  10           HB       THR  10   4.616  -3.315  -7.636
   67    HG1  THR  10           HG1      THR  10   3.247  -1.374  -9.166
   68   1HG2  THR  10          HG21      THR  10   2.318  -4.140  -7.744
   69   2HG2  THR  10          HG22      THR  10   2.662  -3.507  -6.123
   70   3HG2  THR  10          HG23      THR  10   1.685  -2.560  -7.265
   71    H    CYS  11           H        CYS  11   6.452  -1.439  -5.564
   72    HA   CYS  11           HA       CYS  11   8.087  -0.159  -7.676
   73   1HB   CYS  11          HB1       CYS  11   7.827   0.718  -4.783
   74   2HB   CYS  11          HB2       CYS  11   9.096   1.274  -5.865
   75   1HN   NH2  12          HN1       NH2  12  10.362  -0.741  -7.500
   76   2HN   NH2  12          HN2       NH2  12  10.856  -2.025  -6.393
  Start of MODEL    9
    1   1H    ACE   1          HA1       ACE   1  11.979   0.589 -10.054
    2   2H    ACE   1          HA2       ACE   1  11.335   1.790 -11.196
    3   3H    ACE   1          HA3       ACE   1  11.720   2.261  -9.515
    4    H    CYS   2           H        CYS   2   9.183   2.705 -10.691
    5    HA   CYS   2           HA       CYS   2   7.452   0.808  -9.205
    6   1HB   CYS   2          HB1       CYS   2   7.352   3.827  -9.129
    7   2HB   CYS   2          HB2       CYS   2   6.196   2.764  -8.329
    8    H    THR   3           H        THR   3   5.291   0.774  -9.715
    9    HA   THR   3           HA       THR   3   4.345   1.918 -12.297
   10    HB   THR   3           HB       THR   3   3.222  -0.315 -12.709
   11    HG1  THR   3           HG1      THR   3   5.039  -1.106 -10.671
   12   1HG2  THR   3          HG21      THR   3   6.264  -0.440 -12.702
   13   2HG2  THR   3          HG22      THR   3   5.151  -1.432 -13.668
   14   3HG2  THR   3          HG23      THR   3   5.257   0.314 -13.958
   15    H    TRP   4           H        TRP   4   1.904   1.593 -12.472
   16    HA   TRP   4           HA       TRP   4   0.536   1.868  -9.830
   17   1HB   TRP   4          HB1       TRP   4   0.413   3.481 -12.364
   18   2HB   TRP   4          HB2       TRP   4  -1.093   3.165 -11.536
   19    HD1  TRP   4           HD1      TRP   4   1.543   5.644 -11.604
   20    HE1  TRP   4           HE1      TRP   4   1.260   7.303  -9.657
   21    HE3  TRP   4           HE3      TRP   4  -1.616   2.907  -8.652
   22    HZ2  TRP   4           HZ2      TRP   4  -0.292   7.499  -7.237
   23    HZ3  TRP   4           HZ3      TRP   4  -2.509   3.871  -6.540
   24    HH2  TRP   4           HH2      TRP   4  -1.876   6.166  -5.843
   25    H    GLU   5           H        GLU   5  -0.772   0.176  -9.443
   26    HA   GLU   5           HA       GLU   5  -1.820  -1.412 -11.745
   27   1HB   GLU   5          HB1       GLU   5   0.143  -2.418 -10.680
   28   2HB   GLU   5          HB2       GLU   5  -0.643  -2.337  -9.104
   29   1HG   GLU   5          HG1       GLU   5  -0.851  -4.576  -9.839
   30   2HG   GLU   5          HG2       GLU   5  -2.454  -3.878 -10.045
   31    H    GLY   6           H        GLY   6  -3.891  -0.788 -11.815
   32   1HA   GLY   6          HA1       GLY   6  -6.125  -0.665 -11.292
   33   2HA   GLY   6          HA2       GLY   6  -5.806  -1.624  -9.842
   34    H    ASN   7           H        ASN   7  -5.172  -0.560  -7.949
   35    HA   ASN   7           HA       ASN   7  -5.258   2.372  -7.772
   36   1HB   ASN   7          HB1       ASN   7  -7.019   2.477  -6.091
   37   2HB   ASN   7          HB2       ASN   7  -7.622   1.804  -7.598
   38   1HD2  ASN   7          HD22      ASN   7  -6.295   0.775  -4.427
   39   2HD2  ASN   7          HD21      ASN   7  -7.417  -0.613  -4.302
   40    H    LYS   8           H        LYS   8  -3.269   0.175  -7.383
   41    HA   LYS   8           HA       LYS   8  -2.222   1.173  -4.784
   42   1HB   LYS   8          HB1       LYS   8  -3.145  -1.129  -4.524
   43   2HB   LYS   8          HB2       LYS   8  -2.114  -1.687  -5.827
   44   1HG   LYS   8          HG1       LYS   8  -0.439  -0.418  -3.806
   45   2HG   LYS   8          HG2       LYS   8  -1.569  -1.504  -3.000
   46   1HD   LYS   8          HD1       LYS   8  -0.888  -3.344  -4.570
   47   2HD   LYS   8          HD2       LYS   8   0.276  -2.223  -5.305
   48   1HE   LYS   8          HE1       LYS   8   1.315  -1.966  -2.998
   49   2HE   LYS   8          HE2       LYS   8   0.298  -3.322  -2.467
   50   1HZ   LYS   8          HZ1       LYS   8   1.985  -3.557  -4.831
   51   2HZ   LYS   8          HZ2       LYS   8   2.632  -3.768  -3.330
   52   3HZ   LYS   8          HZ3       LYS   8   1.411  -4.750  -3.849
   53    H    LEU   9           H        LEU   9   0.012   1.530  -4.812
   54    HA   LEU   9           HA       LEU   9   1.316   1.731  -7.460
   55   1HB   LEU   9          HB1       LEU   9   1.327   3.646  -5.830
   56   2HB   LEU   9          HB2       LEU   9   2.204   2.625  -4.691
   57    HG   LEU   9           HG       LEU   9   3.993   2.405  -6.601
   58   1HD1  LEU   9          HD11      LEU   9   2.467   3.535  -8.343
   59   2HD1  LEU   9          HD12      LEU   9   2.731   5.044  -7.471
   60   3HD1  LEU   9          HD13      LEU   9   4.107   4.188  -8.203
   61   1HD2  LEU   9          HD21      LEU   9   4.332   3.647  -4.490
   62   2HD2  LEU   9          HD22      LEU   9   5.101   4.459  -5.862
   63   3HD2  LEU   9          HD23      LEU   9   3.566   5.081  -5.209
   64    H    THR  10           H        THR  10   2.851   0.341  -8.115
   65    HA   THR  10           HA       THR  10   3.799  -1.822  -6.287
   66    HB   THR  10           HB       THR  10   4.032  -3.035  -8.640
   67    HG1  THR  10           HG1      THR  10   3.149  -1.648 -10.057
   68   1HG2  THR  10          HG21      THR  10   1.353  -2.826  -7.240
   69   2HG2  THR  10          HG22      THR  10   1.968  -4.176  -8.213
   70   3HG2  THR  10          HG23      THR  10   2.731  -3.803  -6.659
   71    H    CYS  11           H        CYS  11   5.692  -1.046  -5.661
   72    HA   CYS  11           HA       CYS  11   7.794  -0.402  -7.658
   73   1HB   CYS  11          HB1       CYS  11   7.786  -0.180  -4.643
   74   2HB   CYS  11          HB2       CYS  11   9.064   0.368  -5.718
   75   1HN   NH2  12          HN1       NH2  12   7.214  -2.972  -8.060
   76   2HN   NH2  12          HN2       NH2  12   8.385  -4.010  -7.247
  Start of MODEL   10
    1   1H    ACE   1          HA1       ACE   1  11.442   1.532 -10.677
    2   2H    ACE   1          HA2       ACE   1  11.395  -0.247 -10.757
    3   3H    ACE   1          HA3       ACE   1  10.486   0.705 -11.944
    4    H    CYS   2           H        CYS   2   8.931   2.342 -10.845
    5    HA   CYS   2           HA       CYS   2   7.247   0.685  -9.092
    6   1HB   CYS   2          HB1       CYS   2   7.411   3.699  -9.008
    7   2HB   CYS   2          HB2       CYS   2   6.286   2.715  -8.071
    8    H    THR   3           H        THR   3   5.100   0.517  -9.754
    9    HA   THR   3           HA       THR   3   4.207   2.021 -12.195
   10    HB   THR   3           HB       THR   3   4.232  -0.994 -11.790
   11    HG1  THR   3           HG1      THR   3   5.972   0.553 -12.744
   12   1HG2  THR   3          HG21      THR   3   3.214  -1.196 -14.019
   13   2HG2  THR   3          HG22      THR   3   2.085  -0.417 -12.915
   14   3HG2  THR   3          HG23      THR   3   2.980   0.560 -14.104
   15    H    TRP   4           H        TRP   4   1.927   2.177 -12.439
   16    HA   TRP   4           HA       TRP   4   0.421   2.020  -9.888
   17   1HB   TRP   4          HB1       TRP   4   0.199   3.657 -12.411
   18   2HB   TRP   4          HB2       TRP   4  -1.231   3.363 -11.438
   19    HD1  TRP   4           HD1      TRP   4   1.675   5.644 -11.613
   20    HE1  TRP   4           HE1      TRP   4   1.688   7.228  -9.586
   21    HE3  TRP   4           HE3      TRP   4  -1.691   3.199  -8.626
   22    HZ2  TRP   4           HZ2      TRP   4   0.331   7.475  -7.064
   23    HZ3  TRP   4           HZ3      TRP   4  -2.314   4.136  -6.409
   24    HH2  TRP   4           HH2      TRP   4  -1.329   6.279  -5.633
   25    H    GLU   5           H        GLU   5  -0.849   0.342  -9.541
   26    HA   GLU   5           HA       GLU   5  -1.880  -1.246 -11.857
   27   1HB   GLU   5          HB1       GLU   5  -0.489  -2.186  -9.331
   28   2HB   GLU   5          HB2       GLU   5  -1.419  -3.251 -10.410
   29   1HG   GLU   5          HG1       GLU   5   0.003  -2.605 -12.322
   30   2HG   GLU   5          HG2       GLU   5   0.940  -1.525 -11.287
   31    H    GLY   6           H        GLY   6  -3.836  -0.333 -11.819
   32   1HA   GLY   6          HA1       GLY   6  -6.093  -0.456 -11.460
   33   2HA   GLY   6          HA2       GLY   6  -5.792  -1.660 -10.202
   34    H    ASN   7           H        ASN   7  -4.854  -0.712  -8.170
   35    HA   ASN   7           HA       ASN   7  -5.754   2.018  -7.469
   36   1HB   ASN   7          HB1       ASN   7  -7.204   1.357  -5.700
   37   2HB   ASN   7          HB2       ASN   7  -7.727   0.518  -7.154
   38   1HD2  ASN   7          HD22      ASN   7  -7.744  -0.031  -4.004
   39   2HD2  ASN   7          HD21      ASN   7  -7.273  -1.736  -4.036
   40    H    LYS   8           H        LYS   8  -3.203  -0.047  -7.375
   41    HA   LYS   8           HA       LYS   8  -2.109   1.390  -4.996
   42   1HB   LYS   8          HB1       LYS   8  -0.836  -0.537  -4.306
   43   2HB   LYS   8          HB2       LYS   8  -2.547  -0.958  -4.314
   44   1HG   LYS   8          HG1       LYS   8  -2.273  -2.149  -6.455
   45   2HG   LYS   8          HG2       LYS   8  -0.577  -1.679  -6.545
   46   1HD   LYS   8          HD1       LYS   8  -1.803  -3.490  -4.426
   47   2HD   LYS   8          HD2       LYS   8  -0.886  -4.011  -5.844
   48   1HE   LYS   8          HE1       LYS   8   1.122  -2.821  -4.994
   49   2HE   LYS   8          HE2       LYS   8   0.211  -2.343  -3.549
   50   1HZ   LYS   8          HZ1       LYS   8   0.771  -5.102  -4.382
   51   2HZ   LYS   8          HZ2       LYS   8   1.524  -4.289  -3.162
   52   3HZ   LYS   8          HZ3       LYS   8  -0.078  -4.656  -3.041
   53    H    LEU   9           H        LEU   9   0.191   1.601  -4.977
   54    HA   LEU   9           HA       LEU   9   1.454   1.721  -7.675
   55   1HB   LEU   9          HB1       LEU   9   1.415   3.873  -6.349
   56   2HB   LEU   9          HB2       LEU   9   2.285   3.039  -5.058
   57    HG   LEU   9           HG       LEU   9   4.102   2.523  -6.859
   58   1HD1  LEU   9          HD11      LEU   9   2.580   3.317  -8.796
   59   2HD1  LEU   9          HD12      LEU   9   2.910   4.955  -8.220
   60   3HD1  LEU   9          HD13      LEU   9   4.243   3.930  -8.775
   61   1HD2  LEU   9          HD21      LEU   9   4.444   4.124  -5.029
   62   2HD2  LEU   9          HD22      LEU   9   5.186   4.696  -6.532
   63   3HD2  LEU   9          HD23      LEU   9   3.648   5.399  -5.980
   64    H    THR  10           H        THR  10   3.045   0.249  -8.053
   65    HA   THR  10           HA       THR  10   3.927  -1.506  -5.778
   66    HB   THR  10           HB       THR  10   3.446  -2.472  -8.617
   67    HG1  THR  10           HG1      THR  10   1.469  -2.046  -7.998
   68   1HG2  THR  10          HG21      THR  10   3.227  -4.665  -7.353
   69   2HG2  THR  10          HG22      THR  10   4.864  -3.983  -7.347
   70   3HG2  THR  10          HG23      THR  10   3.824  -3.833  -5.908
   71    H    CYS  11           H        CYS  11   6.016  -1.318  -5.416
   72    HA   CYS  11           HA       CYS  11   7.853  -0.456  -7.569
   73   1HB   CYS  11          HB1       CYS  11   8.129  -0.379  -4.564
   74   2HB   CYS  11          HB2       CYS  11   9.364   0.148  -5.699
   75   1HN   NH2  12          HN1       NH2  12  10.071  -1.402  -7.574
   76   2HN   NH2  12          HN2       NH2  12  10.244  -3.104  -7.152
  Start of MODEL   11
    1   1H    ACE   1          HA1       ACE   1  11.912   1.088 -10.029
    2   2H    ACE   1          HA2       ACE   1  11.148   0.822 -11.609
    3   3H    ACE   1          HA3       ACE   1  11.176   2.456 -10.893
    4    H    CYS   2           H        CYS   2   8.975   2.817 -10.628
    5    HA   CYS   2           HA       CYS   2   7.350   0.804  -9.186
    6   1HB   CYS   2          HB1       CYS   2   7.463   3.766  -8.607
    7   2HB   CYS   2          HB2       CYS   2   6.357   2.627  -7.838
    8    H    THR   3           H        THR   3   5.170   0.733  -9.706
    9    HA   THR   3           HA       THR   3   4.178   2.539 -11.832
   10    HB   THR   3           HB       THR   3   5.392   0.582 -12.866
   11    HG1  THR   3           HG1      THR   3   3.954   0.611 -14.475
   12   1HG2  THR   3          HG21      THR   3   2.875  -0.993 -12.184
   13   2HG2  THR   3          HG22      THR   3   4.242  -1.508 -13.185
   14   3HG2  THR   3          HG23      THR   3   4.470  -1.274 -11.444
   15    H    TRP   4           H        TRP   4   1.903   2.243 -12.340
   16    HA   TRP   4           HA       TRP   4   0.333   1.955  -9.852
   17   1HB   TRP   4          HB1       TRP   4  -0.307   3.183 -12.552
   18   2HB   TRP   4          HB2       TRP   4  -1.481   2.998 -11.256
   19    HD1  TRP   4           HD1      TRP   4   1.455   5.134 -12.279
   20    HE1  TRP   4           HE1      TRP   4   1.840   7.013 -10.566
   21    HE3  TRP   4           HE3      TRP   4  -1.855   3.640  -8.675
   22    HZ2  TRP   4           HZ2      TRP   4   0.884   7.736  -7.942
   23    HZ3  TRP   4           HZ3      TRP   4  -2.059   4.904  -6.554
   24    HH2  TRP   4           HH2      TRP   4  -0.698   6.953  -6.176
   25    H    GLU   5           H        GLU   5  -0.975   0.370  -9.415
   26    HA   GLU   5           HA       GLU   5  -1.683  -1.677 -11.474
   27   1HB   GLU   5          HB1       GLU   5   0.272  -2.230 -10.037
   28   2HB   GLU   5          HB2       GLU   5  -0.758  -2.142  -8.608
   29   1HG   GLU   5          HG1       GLU   5  -1.976  -4.085  -9.227
   30   2HG   GLU   5          HG2       GLU   5  -1.515  -3.949 -10.930
   31    H    GLY   6           H        GLY   6  -3.804  -0.962 -11.742
   32   1HA   GLY   6          HA1       GLY   6  -6.079  -1.083 -11.371
   33   2HA   GLY   6          HA2       GLY   6  -5.761  -1.935  -9.857
   34    H    ASN   7           H        ASN   7  -4.937  -0.583  -8.107
   35    HA   ASN   7           HA       ASN   7  -5.830   2.278  -7.994
   36   1HB   ASN   7          HB1       ASN   7  -6.560   0.240  -5.838
   37   2HB   ASN   7          HB2       ASN   7  -7.068   1.925  -5.924
   38   1HD2  ASN   7          HD22      ASN   7  -8.490   2.475  -7.975
   39   2HD2  ASN   7          HD21      ASN   7  -9.557   1.144  -8.436
   40    H    LYS   8           H        LYS   8  -3.315   0.108  -7.455
   41    HA   LYS   8           HA       LYS   8  -2.265   1.602  -5.072
   42   1HB   LYS   8          HB1       LYS   8  -1.809  -1.266  -5.934
   43   2HB   LYS   8          HB2       LYS   8  -1.187  -0.516  -4.464
   44   1HG   LYS   8          HG1       LYS   8  -3.423  -0.282  -3.534
   45   2HG   LYS   8          HG2       LYS   8  -4.175  -0.897  -5.009
   46   1HD   LYS   8          HD1       LYS   8  -2.300  -2.465  -3.198
   47   2HD   LYS   8          HD2       LYS   8  -4.056  -2.619  -3.231
   48   1HE   LYS   8          HE1       LYS   8  -2.299  -3.160  -5.664
   49   2HE   LYS   8          HE2       LYS   8  -2.743  -4.400  -4.488
   50   1HZ   LYS   8          HZ1       LYS   8  -5.042  -3.954  -4.985
   51   2HZ   LYS   8          HZ2       LYS   8  -4.613  -2.847  -6.131
   52   3HZ   LYS   8          HZ3       LYS   8  -4.210  -4.434  -6.322
   53    H    LEU   9           H        LEU   9   0.059   1.522  -4.852
   54    HA   LEU   9           HA       LEU   9   1.615   1.833  -7.372
   55   1HB   LEU   9          HB1       LEU   9   1.449   3.767  -5.811
   56   2HB   LEU   9          HB2       LEU   9   1.971   2.738  -4.488
   57    HG   LEU   9           HG       LEU   9   4.183   2.465  -5.981
   58   1HD1  LEU   9          HD11      LEU   9   3.200   3.887  -7.863
   59   2HD1  LEU   9          HD12      LEU   9   3.244   5.264  -6.739
   60   3HD1  LEU   9          HD13      LEU   9   4.751   4.456  -7.210
   61   1HD2  LEU   9          HD21      LEU   9   3.382   4.819  -4.224
   62   2HD2  LEU   9          HD22      LEU   9   4.219   3.330  -3.744
   63   3HD2  LEU   9          HD23      LEU   9   5.053   4.525  -4.751
   64    H    THR  10           H        THR  10   2.896   0.118  -7.891
   65    HA   THR  10           HA       THR  10   3.996  -1.628  -5.697
   66    HB   THR  10           HB       THR  10   3.273  -2.389  -8.555
   67    HG1  THR  10           HG1      THR  10   1.851  -3.798  -7.431
   68   1HG2  THR  10          HG21      THR  10   3.872  -4.691  -7.959
   69   2HG2  THR  10          HG22      THR  10   5.290  -3.665  -7.813
   70   3HG2  THR  10          HG23      THR  10   4.413  -4.172  -6.351
   71    H    CYS  11           H        CYS  11   6.220  -2.158  -5.868
   72    HA   CYS  11           HA       CYS  11   7.781  -0.696  -7.940
   73   1HB   CYS  11          HB1       CYS  11   8.442  -1.031  -5.011
   74   2HB   CYS  11          HB2       CYS  11   9.506  -0.310  -6.214
   75   1HN   NH2  12          HN1       NH2  12   9.859  -1.652  -8.492
   76   2HN   NH2  12          HN2       NH2  12  10.031  -3.403  -8.335
  Start of MODEL   12
    1   1H    ACE   1          HA1       ACE   1  11.806   2.296 -10.263
    2   2H    ACE   1          HA2       ACE   1  11.735   0.752 -11.140
    3   3H    ACE   1          HA3       ACE   1  10.962   2.191 -11.834
    4    H    CYS   2           H        CYS   2   9.103   3.062 -10.724
    5    HA   CYS   2           HA       CYS   2   7.545   1.082  -9.128
    6   1HB   CYS   2          HB1       CYS   2   7.484   4.102  -9.226
    7   2HB   CYS   2          HB2       CYS   2   6.248   3.148  -8.408
    8    H    THR   3           H        THR   3   5.431   0.633  -9.775
    9    HA   THR   3           HA       THR   3   4.353   2.028 -12.168
   10    HB   THR   3           HB       THR   3   5.371  -0.074 -12.992
   11    HG1  THR   3           HG1      THR   3   2.895  -0.724 -13.538
   12   1HG2  THR   3          HG21      THR   3   4.138  -2.209 -12.660
   13   2HG2  THR   3          HG22      THR   3   4.983  -1.676 -11.208
   14   3HG2  THR   3          HG23      THR   3   3.217  -1.469 -11.338
   15    H    TRP   4           H        TRP   4   2.033   1.569 -12.490
   16    HA   TRP   4           HA       TRP   4   0.527   1.614  -9.900
   17   1HB   TRP   4          HB1       TRP   4   0.023   2.959 -12.583
   18   2HB   TRP   4          HB2       TRP   4  -1.253   2.730 -11.400
   19    HD1  TRP   4           HD1      TRP   4   1.594   4.993 -12.183
   20    HE1  TRP   4           HE1      TRP   4   1.815   6.815 -10.379
   21    HE3  TRP   4           HE3      TRP   4  -1.676   3.114  -8.725
   22    HZ2  TRP   4           HZ2      TRP   4   0.698   7.390  -7.783
   23    HZ3  TRP   4           HZ3      TRP   4  -2.067   4.303  -6.582
   24    HH2  TRP   4           HH2      TRP   4  -0.912   6.458  -6.116
   25    H    GLU   5           H        GLU   5  -1.175   0.341  -9.579
   26    HA   GLU   5           HA       GLU   5  -2.215  -1.441 -11.733
   27   1HB   GLU   5          HB1       GLU   5  -1.325  -2.308  -8.951
   28   2HB   GLU   5          HB2       GLU   5  -2.097  -3.331 -10.161
   29   1HG   GLU   5          HG1       GLU   5   0.671  -2.064 -10.317
   30   2HG   GLU   5          HG2       GLU   5   0.297  -3.760 -10.053
   31    H    GLY   6           H        GLY   6  -4.226  -0.437 -11.844
   32   1HA   GLY   6          HA1       GLY   6  -6.476  -0.331 -11.396
   33   2HA   GLY   6          HA2       GLY   6  -6.193  -1.423 -10.042
   34    H    ASN   7           H        ASN   7  -5.228  -0.363  -8.107
   35    HA   ASN   7           HA       ASN   7  -5.847   2.495  -7.682
   36   1HB   ASN   7          HB1       ASN   7  -7.593   0.364  -6.691
   37   2HB   ASN   7          HB2       ASN   7  -6.877   1.216  -5.335
   38   1HD2  ASN   7          HD22      ASN   7  -8.066   2.244  -8.629
   39   2HD2  ASN   7          HD21      ASN   7  -9.139   3.462  -7.896
   40    H    LYS   8           H        LYS   8  -3.532   0.291  -7.548
   41    HA   LYS   8           HA       LYS   8  -2.244   1.217  -4.977
   42   1HB   LYS   8          HB1       LYS   8  -2.445  -1.563  -6.212
   43   2HB   LYS   8          HB2       LYS   8  -1.468  -1.150  -4.807
   44   1HG   LYS   8          HG1       LYS   8  -4.515  -0.857  -4.907
   45   2HG   LYS   8          HG2       LYS   8  -3.651  -2.245  -4.255
   46   1HD   LYS   8          HD1       LYS   8  -2.444  -0.685  -2.675
   47   2HD   LYS   8          HD2       LYS   8  -3.499   0.627  -3.215
   48   1HE   LYS   8          HE1       LYS   8  -4.406  -1.962  -1.889
   49   2HE   LYS   8          HE2       LYS   8  -4.205  -0.399  -1.081
   50   1HZ   LYS   8          HZ1       LYS   8  -5.900   0.495  -2.507
   51   2HZ   LYS   8          HZ2       LYS   8  -6.119  -0.975  -3.227
   52   3HZ   LYS   8          HZ3       LYS   8  -6.460  -0.780  -1.627
   53    H    LEU   9           H        LEU   9  -0.025   0.850  -4.899
   54    HA   LEU   9           HA       LEU   9   1.454   1.260  -7.470
   55   1HB   LEU   9          HB1       LEU   9   1.209   3.156  -5.736
   56   2HB   LEU   9          HB2       LEU   9   2.286   2.189  -4.722
   57    HG   LEU   9           HG       LEU   9   3.883   2.146  -6.780
   58   1HD1  LEU   9          HD11      LEU   9   1.935   3.109  -8.309
   59   2HD1  LEU   9          HD12      LEU   9   2.453   4.659  -7.649
   60   3HD1  LEU   9          HD13      LEU   9   3.598   3.632  -8.545
   61   1HD2  LEU   9          HD21      LEU   9   3.248   4.636  -5.177
   62   2HD2  LEU   9          HD22      LEU   9   4.541   3.440  -4.930
   63   3HD2  LEU   9          HD23      LEU   9   4.623   4.559  -6.302
   64    H    THR  10           H        THR  10   3.280   0.060  -7.829
   65    HA   THR  10           HA       THR  10   4.305  -1.759  -5.686
   66    HB   THR  10           HB       THR  10   4.681  -3.522  -7.330
   67    HG1  THR  10           HG1      THR  10   4.596  -1.766  -9.045
   68   1HG2  THR  10          HG21      THR  10   2.391  -4.249  -7.829
   69   2HG2  THR  10          HG22      THR  10   2.499  -3.626  -6.167
   70   3HG2  THR  10          HG23      THR  10   1.764  -2.638  -7.453
   71    H    CYS  11           H        CYS  11   6.585  -1.638  -5.528
   72    HA   CYS  11           HA       CYS  11   8.042  -0.237  -7.719
   73   1HB   CYS  11          HB1       CYS  11   8.364   0.102  -4.732
   74   2HB   CYS  11          HB2       CYS  11   9.434   0.782  -5.952
   75   1HN   NH2  12          HN1       NH2  12  10.043  -1.032  -8.295
   76   2HN   NH2  12          HN2       NH2  12  10.689  -2.515  -7.596
  Start of MODEL   13
    1   1H    ACE   1          HA1       ACE   1  11.692   2.833 -10.102
    2   2H    ACE   1          HA2       ACE   1  11.301   2.084 -11.666
    3   3H    ACE   1          HA3       ACE   1  10.611   3.666 -11.244
    4    H    CYS   2           H        CYS   2   8.533   3.560 -10.599
    5    HA   CYS   2           HA       CYS   2   7.512   1.034  -9.454
    6   1HB   CYS   2          HB1       CYS   2   6.610   3.775  -8.577
    7   2HB   CYS   2          HB2       CYS   2   6.189   2.226  -7.843
    8    H    THR   3           H        THR   3   5.306   0.597  -9.811
    9    HA   THR   3           HA       THR   3   3.932   2.027 -12.048
   10    HB   THR   3           HB       THR   3   5.154   0.216 -13.098
   11    HG1  THR   3           HG1      THR   3   2.954  -1.106 -13.367
   12   1HG2  THR   3          HG21      THR   3   4.658  -2.165 -12.597
   13   2HG2  THR   3          HG22      THR   3   5.513  -1.365 -11.278
   14   3HG2  THR   3          HG23      THR   3   3.770  -1.671 -11.136
   15    H    TRP   4           H        TRP   4   1.703   1.148 -12.306
   16    HA   TRP   4           HA       TRP   4   0.374   1.069  -9.619
   17   1HB   TRP   4          HB1       TRP   4  -0.481   2.283 -12.254
   18   2HB   TRP   4          HB2       TRP   4  -1.582   2.016 -10.910
   19    HD1  TRP   4           HD1      TRP   4   1.291   4.238 -11.972
   20    HE1  TRP   4           HE1      TRP   4   1.481   6.239 -10.369
   21    HE3  TRP   4           HE3      TRP   4  -2.116   2.784  -8.446
   22    HZ2  TRP   4           HZ2      TRP   4   0.285   7.107  -7.889
   23    HZ3  TRP   4           HZ3      TRP   4  -2.540   4.190  -6.446
   24    HH2  TRP   4           HH2      TRP   4  -1.352   6.352  -6.162
   25    H    GLU   5           H        GLU   5  -1.235  -0.296  -9.239
   26    HA   GLU   5           HA       GLU   5  -2.012  -2.397 -11.222
   27   1HB   GLU   5          HB1       GLU   5  -2.484  -2.539  -8.226
   28   2HB   GLU   5          HB2       GLU   5  -2.568  -3.815  -9.437
   29   1HG   GLU   5          HG1       GLU   5  -0.589  -4.299  -8.334
   30   2HG   GLU   5          HG2       GLU   5  -0.016  -3.442  -9.766
   31    H    GLY   6           H        GLY   6  -2.917   0.260 -11.349
   32   1HA   GLY   6          HA1       GLY   6  -4.923   1.375 -11.846
   33   2HA   GLY   6          HA2       GLY   6  -5.844   0.029 -11.154
   34    H    ASN   7           H        ASN   7  -5.545  -0.244  -8.778
   35    HA   ASN   7           HA       ASN   7  -6.221   2.348  -7.493
   36   1HB   ASN   7          HB1       ASN   7  -7.764   0.369  -7.704
   37   2HB   ASN   7          HB2       ASN   7  -6.731  -0.525  -6.603
   38   1HD2  ASN   7          HD22      ASN   7  -6.330   1.646  -4.596
   39   2HD2  ASN   7          HD21      ASN   7  -7.958   1.773  -3.894
   40    H    LYS   8           H        LYS   8  -3.631   0.095  -7.383
   41    HA   LYS   8           HA       LYS   8  -2.416   1.355  -4.938
   42   1HB   LYS   8          HB1       LYS   8  -2.535  -1.613  -5.666
   43   2HB   LYS   8          HB2       LYS   8  -1.386  -0.933  -4.525
   44   1HG   LYS   8          HG1       LYS   8  -2.861  -1.539  -2.996
   45   2HG   LYS   8          HG2       LYS   8  -3.620   0.007  -3.361
   46   1HD   LYS   8          HD1       LYS   8  -5.228  -1.161  -4.863
   47   2HD   LYS   8          HD2       LYS   8  -4.439  -2.710  -4.525
   48   1HE   LYS   8          HE1       LYS   8  -5.617  -0.935  -2.350
   49   2HE   LYS   8          HE2       LYS   8  -6.562  -2.178  -3.186
   50   1HZ   LYS   8          HZ1       LYS   8  -4.104  -2.692  -1.668
   51   2HZ   LYS   8          HZ2       LYS   8  -5.637  -2.952  -1.124
   52   3HZ   LYS   8          HZ3       LYS   8  -5.060  -3.821  -2.398
   53    H    LEU   9           H        LEU   9   0.006   1.100  -4.892
   54    HA   LEU   9           HA       LEU   9   1.274   1.041  -7.593
   55   1HB   LEU   9          HB1       LEU   9   1.149   3.287  -7.012
   56   2HB   LEU   9          HB2       LEU   9   1.500   3.022  -5.322
   57    HG   LEU   9           HG       LEU   9   3.669   2.480  -7.379
   58   1HD1  LEU   9          HD11      LEU   9   2.927   5.212  -6.263
   59   2HD1  LEU   9          HD12      LEU   9   4.406   4.828  -7.170
   60   3HD1  LEU   9          HD13      LEU   9   2.834   4.693  -7.963
   61   1HD2  LEU   9          HD21      LEU   9   3.606   3.298  -4.439
   62   2HD2  LEU   9          HD22      LEU   9   4.405   1.893  -5.174
   63   3HD2  LEU   9          HD23      LEU   9   5.058   3.505  -5.425
   64    H    THR  10           H        THR  10   3.159  -0.093  -7.824
   65    HA   THR  10           HA       THR  10   4.536  -1.104  -5.404
   66    HB   THR  10           HB       THR  10   4.945  -3.305  -6.608
   67    HG1  THR  10           HG1      THR  10   2.655  -2.477  -8.041
   68   1HG2  THR  10          HG21      THR  10   2.886  -4.317  -5.796
   69   2HG2  THR  10          HG22      THR  10   3.451  -3.087  -4.652
   70   3HG2  THR  10          HG23      THR  10   2.091  -2.731  -5.724
   71    H    CYS  11           H        CYS  11   6.786  -1.581  -5.669
   72    HA   CYS  11           HA       CYS  11   8.023  -0.253  -8.027
   73   1HB   CYS  11          HB1       CYS  11   9.036  -0.377  -5.175
   74   2HB   CYS  11          HB2       CYS  11   9.807   0.469  -6.509
   75   1HN   NH2  12          HN1       NH2  12  10.174  -1.007  -8.686
   76   2HN   NH2  12          HN2       NH2  12  10.602  -2.682  -8.331
  Start of MODEL   14
    1   1H    ACE   1          HA1       ACE   1  10.542   2.039 -12.187
    2   2H    ACE   1          HA2       ACE   1  11.266   2.846 -10.766
    3   3H    ACE   1          HA3       ACE   1  11.553   1.114 -11.054
    4    H    CYS   2           H        CYS   2   8.606   3.133 -11.139
    5    HA   CYS   2           HA       CYS   2   7.285   1.197  -9.322
    6   1HB   CYS   2          HB1       CYS   2   7.077   4.211  -9.357
    7   2HB   CYS   2          HB2       CYS   2   5.903   3.165  -8.563
    8    H    THR   3           H        THR   3   5.185   0.725  -9.734
    9    HA   THR   3           HA       THR   3   3.907   1.663 -12.254
   10    HB   THR   3           HB       THR   3   4.849  -1.082 -11.498
   11    HG1  THR   3           HG1      THR   3   4.901  -0.940 -13.932
   12   1HG2  THR   3          HG21      THR   3   3.364  -2.140 -13.152
   13   2HG2  THR   3          HG22      THR   3   2.487  -1.555 -11.749
   14   3HG2  THR   3          HG23      THR   3   2.413  -0.635 -13.272
   15    H    TRP   4           H        TRP   4   1.830   1.998 -12.075
   16    HA   TRP   4           HA       TRP   4   0.373   1.455  -9.564
   17   1HB   TRP   4          HB1       TRP   4  -0.336   2.972 -12.105
   18   2HB   TRP   4          HB2       TRP   4  -1.485   2.648 -10.814
   19    HD1  TRP   4           HD1      TRP   4   1.294   4.974 -11.742
   20    HE1  TRP   4           HE1      TRP   4   1.526   6.808  -9.952
   21    HE3  TRP   4           HE3      TRP   4  -1.619   2.908  -8.086
   22    HZ2  TRP   4           HZ2      TRP   4   0.467   7.372  -7.337
   23    HZ3  TRP   4           HZ3      TRP   4  -1.978   4.108  -5.934
   24    HH2  TRP   4           HH2      TRP   4  -0.961   6.346  -5.563
   25    H    GLU   5           H        GLU   5  -0.746  -0.326  -9.266
   26    HA   GLU   5           HA       GLU   5  -1.660  -1.956 -11.612
   27   1HB   GLU   5          HB1       GLU   5  -1.089  -2.759  -8.741
   28   2HB   GLU   5          HB2       GLU   5  -1.751  -3.828  -9.982
   29   1HG   GLU   5          HG1       GLU   5   0.854  -2.429 -10.598
   30   2HG   GLU   5          HG2       GLU   5   0.880  -3.687  -9.386
   31    H    GLY   6           H        GLY   6  -3.254  -0.331 -11.868
   32   1HA   GLY   6          HA1       GLY   6  -5.434   0.462 -11.715
   33   2HA   GLY   6          HA2       GLY   6  -5.769  -0.733 -10.451
   34    H    ASN   7           H        ASN   7  -5.813  -0.073  -8.389
   35    HA   ASN   7           HA       ASN   7  -5.394   2.820  -7.809
   36   1HB   ASN   7          HB1       ASN   7  -7.062   0.683  -6.420
   37   2HB   ASN   7          HB2       ASN   7  -7.002   2.388  -5.966
   38   1HD2  ASN   7          HD22      ASN   7  -7.993   4.000  -7.435
   39   2HD2  ASN   7          HD21      ASN   7  -9.120   3.377  -8.646
   40    H    LYS   8           H        LYS   8  -3.595   0.112  -7.397
   41    HA   LYS   8           HA       LYS   8  -2.412   0.865  -4.726
   42   1HB   LYS   8          HB1       LYS   8  -2.740  -1.798  -6.174
   43   2HB   LYS   8          HB2       LYS   8  -1.575  -1.554  -4.886
   44   1HG   LYS   8          HG1       LYS   8  -3.479  -2.662  -4.021
   45   2HG   LYS   8          HG2       LYS   8  -3.342  -1.080  -3.264
   46   1HD   LYS   8          HD1       LYS   8  -5.282  -0.259  -4.363
   47   2HD   LYS   8          HD2       LYS   8  -5.253  -1.553  -5.586
   48   1HE   LYS   8          HE1       LYS   8  -5.722  -3.223  -3.800
   49   2HE   LYS   8          HE2       LYS   8  -5.774  -1.918  -2.604
   50   1HZ   LYS   8          HZ1       LYS   8  -7.607  -0.984  -3.933
   51   2HZ   LYS   8          HZ2       LYS   8  -7.618  -2.362  -4.841
   52   3HZ   LYS   8          HZ3       LYS   8  -7.948  -2.435  -3.230
   53    H    LEU   9           H        LEU   9  -0.209   1.283  -4.704
   54    HA   LEU   9           HA       LEU   9   1.213   1.373  -7.311
   55   1HB   LEU   9          HB1       LEU   9   1.126   3.407  -5.840
   56   2HB   LEU   9          HB2       LEU   9   1.954   2.496  -4.579
   57    HG   LEU   9           HG       LEU   9   3.880   2.161  -6.285
   58   1HD1  LEU   9          HD11      LEU   9   2.345   4.379  -7.695
   59   2HD1  LEU   9          HD12      LEU   9   3.986   3.873  -8.084
   60   3HD1  LEU   9          HD13      LEU   9   2.648   2.750  -8.341
   61   1HD2  LEU   9          HD21      LEU   9   3.137   4.874  -5.154
   62   2HD2  LEU   9          HD22      LEU   9   4.241   3.647  -4.489
   63   3HD2  LEU   9          HD23      LEU   9   4.699   4.545  -5.939
   64    H    THR  10           H        THR  10   2.912   0.033  -7.787
   65    HA   THR  10           HA       THR  10   4.172  -1.490  -5.567
   66    HB   THR  10           HB       THR  10   4.315  -3.495  -6.871
   67    HG1  THR  10           HG1      THR  10   2.949  -1.996  -8.848
   68   1HG2  THR  10          HG21      THR  10   1.406  -2.618  -7.069
   69   2HG2  THR  10          HG22      THR  10   2.051  -4.253  -6.848
   70   3HG2  THR  10          HG23      THR  10   2.185  -3.066  -5.537
   71    H    CYS  11           H        CYS  11   6.471  -1.873  -5.851
   72    HA   CYS  11           HA       CYS  11   7.727  -0.388  -8.090
   73   1HB   CYS  11          HB1       CYS  11   8.253   0.092  -5.141
   74   2HB   CYS  11          HB2       CYS  11   9.134   0.835  -6.470
   75   1HN   NH2  12          HN1       NH2  12   9.974  -0.830  -8.430
   76   2HN   NH2  12          HN2       NH2  12  10.710  -2.270  -7.721
  Start of MODEL   15
    1   1H    ACE   1          HA1       ACE   1  11.237   2.371 -11.403
    2   2H    ACE   1          HA2       ACE   1  11.738   2.869  -9.764
    3   3H    ACE   1          HA3       ACE   1  12.121   1.242 -10.361
    4    H    CYS   2           H        CYS   2   9.070   3.056 -10.654
    5    HA   CYS   2           HA       CYS   2   7.660   0.851  -9.286
    6   1HB   CYS   2          HB1       CYS   2   7.081   3.779  -8.814
    7   2HB   CYS   2          HB2       CYS   2   6.262   2.444  -8.017
    8    H    THR   3           H        THR   3   5.357   0.853  -9.652
    9    HA   THR   3           HA       THR   3   4.348   2.022 -12.188
   10    HB   THR   3           HB       THR   3   3.404  -0.282 -12.765
   11    HG1  THR   3           HG1      THR   3   5.401  -1.043 -10.911
   12   1HG2  THR   3          HG21      THR   3   5.498  -1.096 -13.808
   13   2HG2  THR   3          HG22      THR   3   5.210   0.632 -14.083
   14   3HG2  THR   3          HG23      THR   3   6.420   0.112 -12.892
   15    H    TRP   4           H        TRP   4   1.909   1.121 -12.409
   16    HA   TRP   4           HA       TRP   4   0.476   1.362  -9.799
   17   1HB   TRP   4          HB1       TRP   4  -0.092   2.862 -12.381
   18   2HB   TRP   4          HB2       TRP   4  -1.297   2.586 -11.137
   19    HD1  TRP   4           HD1      TRP   4   1.605   4.807 -11.938
   20    HE1  TRP   4           HE1      TRP   4   1.730   6.705 -10.199
   21    HE3  TRP   4           HE3      TRP   4  -1.846   3.082  -8.584
   22    HZ2  TRP   4           HZ2      TRP   4   0.658   7.260  -7.576
   23    HZ3  TRP   4           HZ3      TRP   4  -2.191   4.240  -6.414
   24    HH2  TRP   4           HH2      TRP   4  -0.936   6.319  -5.896
   25    H    GLU   5           H        GLU   5  -1.105   0.119  -9.506
   26    HA   GLU   5           HA       GLU   5  -2.169  -1.712 -11.606
   27   1HB   GLU   5          HB1       GLU   5  -1.263  -2.366  -8.767
   28   2HB   GLU   5          HB2       GLU   5  -2.188  -3.439  -9.808
   29   1HG   GLU   5          HG1       GLU   5   0.141  -4.088  -9.740
   30   2HG   GLU   5          HG2       GLU   5  -0.364  -3.665 -11.371
   31    H    GLY   6           H        GLY   6  -3.932  -0.217 -11.744
   32   1HA   GLY   6          HA1       GLY   6  -6.160   0.167 -11.555
   33   2HA   GLY   6          HA2       GLY   6  -6.230  -1.158 -10.406
   34    H    ASN   7           H        ASN   7  -5.175  -0.334  -8.193
   35    HA   ASN   7           HA       ASN   7  -5.952   2.424  -7.429
   36   1HB   ASN   7          HB1       ASN   7  -7.940   0.809  -7.115
   37   2HB   ASN   7          HB2       ASN   7  -7.036   0.093  -5.788
   38   1HD2  ASN   7          HD22      ASN   7  -6.082   2.375  -4.410
   39   2HD2  ASN   7          HD21      ASN   7  -7.526   3.287  -3.891
   40    H    LYS   8           H        LYS   8  -3.555   0.264  -7.576
   41    HA   LYS   8           HA       LYS   8  -2.201   0.996  -4.996
   42   1HB   LYS   8          HB1       LYS   8  -3.161  -1.347  -5.031
   43   2HB   LYS   8          HB2       LYS   8  -2.282  -1.648  -6.518
   44   1HG   LYS   8          HG1       LYS   8  -1.046  -2.746  -4.930
   45   2HG   LYS   8          HG2       LYS   8  -0.108  -1.302  -5.166
   46   1HD   LYS   8          HD1       LYS   8  -2.093  -1.769  -2.889
   47   2HD   LYS   8          HD2       LYS   8  -0.347  -2.028  -2.788
   48   1HE   LYS   8          HE1       LYS   8   0.067   0.357  -3.226
   49   2HE   LYS   8          HE2       LYS   8  -1.683   0.653  -3.301
   50   1HZ   LYS   8          HZ1       LYS   8  -0.431  -0.517  -0.953
   51   2HZ   LYS   8          HZ2       LYS   8  -0.586   1.113  -1.159
   52   3HZ   LYS   8          HZ3       LYS   8  -1.929   0.159  -1.100
   53    H    LEU   9           H        LEU   9   0.041   0.943  -5.075
   54    HA   LEU   9           HA       LEU   9   1.344   1.371  -7.714
   55   1HB   LEU   9          HB1       LEU   9   1.090   3.474  -6.541
   56   2HB   LEU   9          HB2       LEU   9   1.637   2.774  -5.033
   57    HG   LEU   9           HG       LEU   9   3.691   2.458  -7.121
   58   1HD1  LEU   9          HD11      LEU   9   2.819   5.296  -6.466
   59   2HD1  LEU   9          HD12      LEU   9   4.325   4.827  -7.292
   60   3HD1  LEU   9          HD13      LEU   9   2.763   4.502  -8.059
   61   1HD2  LEU   9          HD21      LEU   9   4.042   2.229  -4.675
   62   2HD2  LEU   9          HD22      LEU   9   5.096   3.466  -5.385
   63   3HD2  LEU   9          HD23      LEU   9   3.655   3.951  -4.468
   64    H    THR  10           H        THR  10   3.232   0.186  -7.986
   65    HA   THR  10           HA       THR  10   4.270  -1.427  -5.674
   66    HB   THR  10           HB       THR  10   3.838  -2.529  -8.479
   67    HG1  THR  10           HG1      THR  10   1.978  -2.378  -7.225
   68   1HG2  THR  10          HG21      THR  10   4.430  -4.721  -7.283
   69   2HG2  THR  10          HG22      THR  10   5.783  -3.633  -7.612
   70   3HG2  THR  10          HG23      THR  10   5.092  -3.729  -5.972
   71    H    CYS  11           H        CYS  11   6.515  -1.831  -5.709
   72    HA   CYS  11           HA       CYS  11   8.132  -0.350  -7.721
   73   1HB   CYS  11          HB1       CYS  11   8.393  -0.337  -4.702
   74   2HB   CYS  11          HB2       CYS  11   9.549   0.393  -5.811
   75   1HN   NH2  12          HN1       NH2  12  10.340  -1.080  -7.941
   76   2HN   NH2  12          HN2       NH2  12  10.790  -2.691  -7.374
  Start of MODEL   16
    1   1H    ACE   1          HA1       ACE   1  10.658   1.528 -12.088
    2   2H    ACE   1          HA2       ACE   1  11.434   1.947 -10.539
    3   3H    ACE   1          HA3       ACE   1  11.497   0.277 -11.145
    4    H    CYS   2           H        CYS   2   8.812   2.628 -10.931
    5    HA   CYS   2           HA       CYS   2   7.322   0.651  -9.348
    6   1HB   CYS   2          HB1       CYS   2   7.505   3.632  -8.903
    7   2HB   CYS   2          HB2       CYS   2   6.357   2.596  -8.049
    8    H    THR   3           H        THR   3   5.027   0.701  -9.562
    9    HA   THR   3           HA       THR   3   4.055   1.955 -12.099
   10    HB   THR   3           HB       THR   3   3.100  -0.096 -12.819
   11    HG1  THR   3           HG1      THR   3   3.908  -1.090 -10.298
   12   1HG2  THR   3          HG21      THR   3   5.823  -0.985 -11.808
   13   2HG2  THR   3          HG22      THR   3   4.937  -1.553 -13.232
   14   3HG2  THR   3          HG23      THR   3   5.607   0.093 -13.210
   15    H    TRP   4           H        TRP   4   1.877   2.400 -12.260
   16    HA   TRP   4           HA       TRP   4   0.245   2.332  -9.812
   17   1HB   TRP   4          HB1       TRP   4  -0.034   3.646 -12.510
   18   2HB   TRP   4          HB2       TRP   4  -1.443   3.395 -11.483
   19    HD1  TRP   4           HD1      TRP   4   1.351   5.779 -11.939
   20    HE1  TRP   4           HE1      TRP   4   1.461   7.460  -9.991
   21    HE3  TRP   4           HE3      TRP   4  -1.815   3.446  -8.644
   22    HZ2  TRP   4           HZ2      TRP   4   0.445   7.684  -7.322
   23    HZ3  TRP   4           HZ3      TRP   4  -2.193   4.403  -6.392
   24    HH2  TRP   4           HH2      TRP   4  -1.046   6.496  -5.705
   25    H    GLU   5           H        GLU   5  -0.432   0.441  -9.317
   26    HA   GLU   5           HA       GLU   5  -1.193  -1.547 -11.382
   27   1HB   GLU   5          HB1       GLU   5   0.735  -2.040  -9.934
   28   2HB   GLU   5          HB2       GLU   5  -0.261  -1.845  -8.494
   29   1HG   GLU   5          HG1       GLU   5  -1.617  -3.809  -9.150
   30   2HG   GLU   5          HG2       GLU   5  -0.689  -3.961 -10.652
   31    H    GLY   6           H        GLY   6  -3.255  -0.729 -11.715
   32   1HA   GLY   6          HA1       GLY   6  -5.539  -0.981 -11.615
   33   2HA   GLY   6          HA2       GLY   6  -5.333  -2.022 -10.204
   34    H    ASN   7           H        ASN   7  -4.566  -0.686  -8.256
   35    HA   ASN   7           HA       ASN   7  -5.698   2.022  -7.984
   36   1HB   ASN   7          HB1       ASN   7  -7.175   1.504  -6.124
   37   2HB   ASN   7          HB2       ASN   7  -7.647   0.551  -7.523
   38   1HD2  ASN   7          HD22      ASN   7  -5.549   0.308  -4.599
   39   2HD2  ASN   7          HD21      ASN   7  -6.030  -1.380  -4.273
   40    H    LYS   8           H        LYS   8  -3.085   0.295  -7.647
   41    HA   LYS   8           HA       LYS   8  -2.198   1.232  -4.927
   42   1HB   LYS   8          HB1       LYS   8  -2.932  -1.184  -5.131
   43   2HB   LYS   8          HB2       LYS   8  -1.694  -1.427  -6.366
   44   1HG   LYS   8          HG1       LYS   8   0.078  -1.036  -4.775
   45   2HG   LYS   8          HG2       LYS   8  -1.077  -0.471  -3.548
   46   1HD   LYS   8          HD1       LYS   8  -2.025  -2.689  -3.305
   47   2HD   LYS   8          HD2       LYS   8  -1.127  -3.296  -4.707
   48   1HE   LYS   8          HE1       LYS   8  -0.075  -4.049  -2.630
   49   2HE   LYS   8          HE2       LYS   8   1.003  -2.960  -3.521
   50   1HZ   LYS   8          HZ1       LYS   8   0.166  -1.187  -2.061
   51   2HZ   LYS   8          HZ2       LYS   8  -0.622  -2.322  -1.163
   52   3HZ   LYS   8          HZ3       LYS   8   1.027  -2.350  -1.269
   53    H    LEU   9           H        LEU   9   0.144   1.418  -4.756
   54    HA   LEU   9           HA       LEU   9   1.509   1.967  -7.353
   55   1HB   LEU   9          HB1       LEU   9   1.143   4.026  -5.985
   56   2HB   LEU   9          HB2       LEU   9   2.130   3.302  -4.710
   57    HG   LEU   9           HG       LEU   9   3.995   3.054  -6.501
   58   1HD1  LEU   9          HD11      LEU   9   2.492   3.452  -8.516
   59   2HD1  LEU   9          HD12      LEU   9   2.270   5.104  -7.939
   60   3HD1  LEU   9          HD13      LEU   9   3.874   4.551  -8.439
   61   1HD2  LEU   9          HD21      LEU   9   3.031   5.853  -5.784
   62   2HD2  LEU   9          HD22      LEU   9   4.070   4.817  -4.778
   63   3HD2  LEU   9          HD23      LEU   9   4.668   5.427  -6.331
   64    H    THR  10           H        THR  10   2.484   0.112  -7.771
   65    HA   THR  10           HA       THR  10   3.847  -1.361  -5.543
   66    HB   THR  10           HB       THR  10   2.841  -2.536  -8.153
   67    HG1  THR  10           HG1      THR  10   1.158  -3.320  -6.862
   68   1HG2  THR  10          HG21      THR  10   3.609  -3.835  -5.492
   69   2HG2  THR  10          HG22      THR  10   3.107  -4.674  -6.974
   70   3HG2  THR  10          HG23      THR  10   4.654  -3.820  -6.930
   71    H    CYS  11           H        CYS  11   5.978  -1.753  -5.670
   72    HA   CYS  11           HA       CYS  11   7.408  -0.818  -8.088
   73   1HB   CYS  11          HB1       CYS  11   8.350  -1.081  -5.220
   74   2HB   CYS  11          HB2       CYS  11   9.329  -0.471  -6.550
   75   1HN   NH2  12          HN1       NH2  12   9.190  -2.041  -8.933
   76   2HN   NH2  12          HN2       NH2  12   9.277  -3.764  -8.554
  Start of MODEL   17
    1   1H    ACE   1          HA1       ACE   1  11.622   2.116 -10.739
    2   2H    ACE   1          HA2       ACE   1  12.103   0.569 -10.014
    3   3H    ACE   1          HA3       ACE   1  11.415   0.588 -11.650
    4    H    CYS   2           H        CYS   2   9.267   2.429 -11.137
    5    HA   CYS   2           HA       CYS   2   7.532   0.779  -9.379
    6   1HB   CYS   2          HB1       CYS   2   7.604   3.798  -9.489
    7   2HB   CYS   2          HB2       CYS   2   6.514   2.832  -8.492
    8    H    THR   3           H        THR   3   5.434   0.594  -9.888
    9    HA   THR   3           HA       THR   3   4.318   1.760 -12.410
   10    HB   THR   3           HB       THR   3   3.484  -0.497 -13.043
   11    HG1  THR   3           HG1      THR   3   4.104  -1.172 -10.707
   12   1HG2  THR   3          HG21      THR   3   6.509  -0.622 -12.814
   13   2HG2  THR   3          HG22      THR   3   5.463  -1.316 -14.067
   14   3HG2  THR   3          HG23      THR   3   5.683   0.446 -13.973
   15    H    TRP   4           H        TRP   4   2.118   2.214 -12.263
   16    HA   TRP   4           HA       TRP   4   0.700   1.645  -9.738
   17   1HB   TRP   4          HB1       TRP   4   0.000   3.263 -12.207
   18   2HB   TRP   4          HB2       TRP   4  -1.143   2.933 -10.920
   19    HD1  TRP   4           HD1      TRP   4   1.890   5.068 -11.686
   20    HE1  TRP   4           HE1      TRP   4   2.122   6.899  -9.896
   21    HE3  TRP   4           HE3      TRP   4  -1.579   3.381  -8.324
   22    HZ2  TRP   4           HZ2      TRP   4   0.917   7.580  -7.370
   23    HZ3  TRP   4           HZ3      TRP   4  -1.926   4.566  -6.177
   24    HH2  TRP   4           HH2      TRP   4  -0.728   6.699  -5.712
   25    H    GLU   5           H        GLU   5  -1.144   0.432  -9.538
   26    HA   GLU   5           HA       GLU   5  -1.973  -1.386 -11.757
   27   1HB   GLU   5          HB1       GLU   5  -0.866  -2.114  -9.033
   28   2HB   GLU   5          HB2       GLU   5  -1.910  -3.219  -9.944
   29   1HG   GLU   5          HG1       GLU   5  -0.358  -3.272 -11.811
   30   2HG   GLU   5          HG2       GLU   5   0.702  -2.092 -11.034
   31    H    GLY   6           H        GLY   6  -3.770   0.136 -11.779
   32   1HA   GLY   6          HA1       GLY   6  -6.028   0.480 -11.517
   33   2HA   GLY   6          HA2       GLY   6  -6.078  -0.951 -10.485
   34    H    ASN   7           H        ASN   7  -5.362  -0.647  -8.284
   35    HA   ASN   7           HA       ASN   7  -6.491   1.848  -6.990
   36   1HB   ASN   7          HB1       ASN   7  -7.855  -0.320  -7.171
   37   2HB   ASN   7          HB2       ASN   7  -6.752  -0.996  -5.977
   38   1HD2  ASN   7          HD22      ASN   7  -6.488   1.175  -4.135
   39   2HD2  ASN   7          HD21      ASN   7  -8.138   1.441  -3.508
   40    H    LYS   8           H        LYS   8  -3.656   0.038  -7.401
   41    HA   LYS   8           HA       LYS   8  -2.419   1.150  -4.940
   42   1HB   LYS   8          HB1       LYS   8  -1.333  -0.888  -4.394
   43   2HB   LYS   8          HB2       LYS   8  -3.047  -1.256  -4.554
   44   1HG   LYS   8          HG1       LYS   8  -2.607  -2.129  -6.876
   45   2HG   LYS   8          HG2       LYS   8  -0.885  -1.840  -6.640
   46   1HD   LYS   8          HD1       LYS   8  -2.629  -3.689  -4.955
   47   2HD   LYS   8          HD2       LYS   8  -1.533  -4.211  -6.239
   48   1HE   LYS   8          HE1       LYS   8  -0.714  -2.773  -3.682
   49   2HE   LYS   8          HE2       LYS   8  -0.524  -4.505  -3.992
   50   1HZ   LYS   8          HZ1       LYS   8   0.690  -2.420  -5.656
   51   2HZ   LYS   8          HZ2       LYS   8   1.467  -3.133  -4.390
   52   3HZ   LYS   8          HZ3       LYS   8   1.000  -4.038  -5.693
   53    H    LEU   9           H        LEU   9  -0.042   0.813  -5.034
   54    HA   LEU   9           HA       LEU   9   1.192   1.269  -7.698
   55   1HB   LEU   9          HB1       LEU   9   0.915   3.418  -6.501
   56   2HB   LEU   9          HB2       LEU   9   1.606   2.723  -5.045
   57    HG   LEU   9           HG       LEU   9   3.807   2.504  -6.173
   58   1HD1  LEU   9          HD11      LEU   9   2.401   3.878  -8.487
   59   2HD1  LEU   9          HD12      LEU   9   4.159   3.716  -8.340
   60   3HD1  LEU   9          HD13      LEU   9   3.152   2.279  -8.497
   61   1HD2  LEU   9          HD21      LEU   9   2.554   5.278  -6.289
   62   2HD2  LEU   9          HD22      LEU   9   3.354   4.524  -4.891
   63   3HD2  LEU   9          HD23      LEU   9   4.297   4.938  -6.330
   64    H    THR  10           H        THR  10   3.079   0.066  -7.982
   65    HA   THR  10           HA       THR  10   4.279  -1.158  -5.538
   66    HB   THR  10           HB       THR  10   2.970  -2.883  -6.634
   67    HG1  THR  10           HG1      THR  10   4.723  -4.314  -6.931
   68   1HG2  THR  10          HG21      THR  10   4.788  -2.563  -9.053
   69   2HG2  THR  10          HG22      THR  10   3.519  -3.780  -8.816
   70   3HG2  THR  10          HG23      THR  10   3.070  -2.086  -8.998
   71    H    CYS  11           H        CYS  11   6.382  -1.403  -5.501
   72    HA   CYS  11           HA       CYS  11   8.098  -0.319  -7.662
   73   1HB   CYS  11          HB1       CYS  11   8.342   0.175  -4.686
   74   2HB   CYS  11          HB2       CYS  11   9.585   0.584  -5.858
   75   1HN   NH2  12          HN1       NH2  12   7.206  -3.143  -6.826
   76   2HN   NH2  12          HN2       NH2  12   8.737  -3.955  -6.509
  Start of MODEL   18
    1   1H    ACE   1          HA1       ACE   1  11.081   0.817 -11.789
    2   2H    ACE   1          HA2       ACE   1  10.556   2.486 -12.102
    3   3H    ACE   1          HA3       ACE   1  11.580   2.121 -10.690
    4    H    CYS   2           H        CYS   2   8.611   3.084 -11.260
    5    HA   CYS   2           HA       CYS   2   7.299   1.339  -9.228
    6   1HB   CYS   2          HB1       CYS   2   7.253   4.316  -9.667
    7   2HB   CYS   2          HB2       CYS   2   5.994   3.492  -8.761
    8    H    THR   3           H        THR   3   5.379   0.542  -9.673
    9    HA   THR   3           HA       THR   3   4.026   1.145 -12.264
   10    HB   THR   3           HB       THR   3   4.333  -1.559 -10.899
   11    HG1  THR   3           HG1      THR   3   5.626  -2.019 -12.651
   12   1HG2  THR   3          HG21      THR   3   3.437  -2.422 -13.086
   13   2HG2  THR   3          HG22      THR   3   2.243  -1.493 -12.176
   14   3HG2  THR   3          HG23      THR   3   3.079  -0.750 -13.560
   15    H    TRP   4           H        TRP   4   2.008   1.735 -12.105
   16    HA   TRP   4           HA       TRP   4   0.398   1.422  -9.659
   17   1HB   TRP   4          HB1       TRP   4   0.031   2.859 -12.314
   18   2HB   TRP   4          HB2       TRP   4  -1.309   2.597 -11.209
   19    HD1  TRP   4           HD1      TRP   4   1.408   5.011 -11.833
   20    HE1  TRP   4           HE1      TRP   4   1.552   6.724  -9.916
   21    HE3  TRP   4           HE3      TRP   4  -1.586   2.662  -8.420
   22    HZ2  TRP   4           HZ2      TRP   4   0.429   7.067  -7.277
   23    HZ3  TRP   4           HZ3      TRP   4  -1.986   3.674  -6.189
   24    HH2  TRP   4           HH2      TRP   4  -1.015   5.880  -5.622
   25    H    GLU   5           H        GLU   5  -1.116  -0.057  -9.400
   26    HA   GLU   5           HA       GLU   5  -2.097  -1.698 -11.719
   27   1HB   GLU   5          HB1       GLU   5  -1.727  -2.573  -8.832
   28   2HB   GLU   5          HB2       GLU   5  -2.327  -3.549 -10.182
   29   1HG   GLU   5          HG1       GLU   5  -0.087  -3.190 -11.322
   30   2HG   GLU   5          HG2       GLU   5   0.491  -2.453  -9.819
   31    H    GLY   6           H        GLY   6  -3.590   0.197 -11.840
   32   1HA   GLY   6          HA1       GLY   6  -5.799   0.829 -11.886
   33   2HA   GLY   6          HA2       GLY   6  -6.188  -0.599 -10.932
   34    H    ASN   7           H        ASN   7  -4.951  -0.114  -8.603
   35    HA   ASN   7           HA       ASN   7  -5.566   2.627  -7.596
   36   1HB   ASN   7          HB1       ASN   7  -7.551   0.995  -7.314
   37   2HB   ASN   7          HB2       ASN   7  -6.572   0.149  -6.131
   38   1HD2  ASN   7          HD22      ASN   7  -5.470   2.538  -4.727
   39   2HD2  ASN   7          HD21      ASN   7  -6.924   3.213  -3.957
   40    H    LYS   8           H        LYS   8  -3.602  -0.230  -7.418
   41    HA   LYS   8           HA       LYS   8  -2.303   0.596  -4.850
   42   1HB   LYS   8          HB1       LYS   8  -2.501  -1.984  -6.435
   43   2HB   LYS   8          HB2       LYS   8  -1.231  -1.758  -5.243
   44   1HG   LYS   8          HG1       LYS   8  -3.167  -3.017  -4.394
   45   2HG   LYS   8          HG2       LYS   8  -2.748  -1.602  -3.426
   46   1HD   LYS   8          HD1       LYS   8  -4.655  -0.370  -4.250
   47   2HD   LYS   8          HD2       LYS   8  -5.007  -1.623  -5.469
   48   1HE   LYS   8          HE1       LYS   8  -5.434  -3.243  -3.636
   49   2HE   LYS   8          HE2       LYS   8  -5.132  -1.965  -2.444
   50   1HZ   LYS   8          HZ1       LYS   8  -7.236  -1.893  -4.495
   51   2HZ   LYS   8          HZ2       LYS   8  -7.470  -2.287  -2.912
   52   3HZ   LYS   8          HZ3       LYS   8  -6.982  -0.766  -3.318
   53    H    LEU   9           H        LEU   9  -0.102   0.883  -4.685
   54    HA   LEU   9           HA       LEU   9   1.414   1.317  -7.211
   55   1HB   LEU   9          HB1       LEU   9   0.892   3.132  -5.264
   56   2HB   LEU   9          HB2       LEU   9   2.351   2.440  -4.579
   57    HG   LEU   9           HG       LEU   9   2.165   3.539  -7.429
   58   1HD1  LEU   9          HD11      LEU   9   1.704   5.295  -5.676
   59   2HD1  LEU   9          HD12      LEU   9   3.268   4.933  -4.943
   60   3HD1  LEU   9          HD13      LEU   9   3.185   5.585  -6.597
   61   1HD2  LEU   9          HD21      LEU   9   4.535   2.946  -5.609
   62   2HD2  LEU   9          HD22      LEU   9   4.128   2.100  -7.126
   63   3HD2  LEU   9          HD23      LEU   9   4.628   3.794  -7.159
   64    H    THR  10           H        THR  10   3.076   0.040  -7.629
   65    HA   THR  10           HA       THR  10   4.370  -1.559  -5.455
   66    HB   THR  10           HB       THR  10   4.801  -3.330  -7.145
   67    HG1  THR  10           HG1      THR  10   3.376  -1.542  -8.757
   68   1HG2  THR  10          HG21      THR  10   2.527  -4.280  -7.320
   69   2HG2  THR  10          HG22      THR  10   2.905  -3.724  -5.683
   70   3HG2  THR  10          HG23      THR  10   1.837  -2.757  -6.730
   71    H    CYS  11           H        CYS  11   6.764  -1.653  -5.663
   72    HA   CYS  11           HA       CYS  11   7.888  -0.223  -7.991
   73   1HB   CYS  11          HB1       CYS  11   8.515   0.499  -5.121
   74   2HB   CYS  11          HB2       CYS  11   9.358   1.116  -6.538
   75   1HN   NH2  12          HN1       NH2  12  10.183  -0.545  -8.302
   76   2HN   NH2  12          HN2       NH2  12  10.986  -1.937  -7.573
  Start of MODEL   19
    1   1H    ACE   1          HA1       ACE   1  11.783   1.193 -10.822
    2   2H    ACE   1          HA2       ACE   1  10.687   0.992 -12.204
    3   3H    ACE   1          HA3       ACE   1  11.035   2.623 -11.569
    4    H    CYS   2           H        CYS   2   8.654   2.746 -11.466
    5    HA   CYS   2           HA       CYS   2   7.390   1.152  -9.326
    6   1HB   CYS   2          HB1       CYS   2   7.177   4.130  -9.762
    7   2HB   CYS   2          HB2       CYS   2   6.054   3.232  -8.749
    8    H    THR   3           H        THR   3   5.180   0.730  -9.620
    9    HA   THR   3           HA       THR   3   3.929   1.277 -12.284
   10    HB   THR   3           HB       THR   3   3.055  -1.191 -11.991
   11    HG1  THR   3           HG1      THR   3   5.448  -1.210 -10.505
   12   1HG2  THR   3          HG21      THR   3   5.874  -0.778 -13.019
   13   2HG2  THR   3          HG22      THR   3   4.722  -2.070 -13.448
   14   3HG2  THR   3          HG23      THR   3   4.374  -0.398 -13.902
   15    H    TRP   4           H        TRP   4   1.781   1.772 -12.141
   16    HA   TRP   4           HA       TRP   4   0.314   1.351  -9.585
   17   1HB   TRP   4          HB1       TRP   4  -0.382   2.745 -12.171
   18   2HB   TRP   4          HB2       TRP   4  -1.583   2.336 -10.950
   19    HD1  TRP   4           HD1      TRP   4   1.140   4.804 -11.650
   20    HE1  TRP   4           HE1      TRP   4   1.255   6.569  -9.780
   21    HE3  TRP   4           HE3      TRP   4  -2.070   2.655  -8.312
   22    HZ2  TRP   4           HZ2      TRP   4   0.165   6.940  -7.126
   23    HZ3  TRP   4           HZ3      TRP   4  -2.435   3.670  -6.070
   24    HH2  TRP   4           HH2      TRP   4  -1.318   5.813  -5.473
   25    H    GLU   5           H        GLU   5  -1.211  -0.201  -9.383
   26    HA   GLU   5           HA       GLU   5  -1.827  -2.057 -11.667
   27   1HB   GLU   5          HB1       GLU   5  -2.302  -2.483  -8.701
   28   2HB   GLU   5          HB2       GLU   5  -2.455  -3.676  -9.995
   29   1HG   GLU   5          HG1       GLU   5  -0.016  -3.600 -10.385
   30   2HG   GLU   5          HG2       GLU   5   0.164  -2.371  -9.120
   31    H    GLY   6           H        GLY   6  -2.933   0.640 -11.101
   32   1HA   GLY   6          HA1       GLY   6  -5.074   1.551 -11.643
   33   2HA   GLY   6          HA2       GLY   6  -5.872   0.108 -10.978
   34    H    ASN   7           H        ASN   7  -5.929  -0.158  -8.651
   35    HA   ASN   7           HA       ASN   7  -5.896   2.427  -7.234
   36   1HB   ASN   7          HB1       ASN   7  -7.422   1.455  -5.726
   37   2HB   ASN   7          HB2       ASN   7  -7.896   0.888  -7.321
   38   1HD2  ASN   7          HD22      ASN   7  -6.508  -0.057  -4.210
   39   2HD2  ASN   7          HD21      ASN   7  -6.700  -1.793  -4.521
   40    H    LYS   8           H        LYS   8  -3.423   0.394  -7.594
   41    HA   LYS   8           HA       LYS   8  -2.316   0.688  -4.834
   42   1HB   LYS   8          HB1       LYS   8  -3.476  -1.549  -5.148
   43   2HB   LYS   8          HB2       LYS   8  -2.408  -1.872  -6.503
   44   1HG   LYS   8          HG1       LYS   8  -1.433  -3.070  -4.773
   45   2HG   LYS   8          HG2       LYS   8  -0.459  -1.604  -4.800
   46   1HD   LYS   8          HD1       LYS   8  -2.080  -0.718  -2.956
   47   2HD   LYS   8          HD2       LYS   8  -2.703  -2.370  -2.887
   48   1HE   LYS   8          HE1       LYS   8  -1.069  -2.194  -1.169
   49   2HE   LYS   8          HE2       LYS   8  -0.308  -3.150  -2.453
   50   1HZ   LYS   8          HZ1       LYS   8   0.042  -0.262  -2.386
   51   2HZ   LYS   8          HZ2       LYS   8   0.921  -1.204  -1.358
   52   3HZ   LYS   8          HZ3       LYS   8   1.052  -1.416  -2.990
   53    H    LEU   9           H        LEU   9   0.018   0.767  -4.802
   54    HA   LEU   9           HA       LEU   9   1.336   0.991  -7.458
   55   1HB   LEU   9          HB1       LEU   9   1.080   3.203  -6.250
   56   2HB   LEU   9          HB2       LEU   9   2.110   2.558  -4.971
   57    HG   LEU   9           HG       LEU   9   3.947   2.258  -6.681
   58   1HD1  LEU   9          HD11      LEU   9   2.086   2.528  -8.646
   59   2HD1  LEU   9          HD12      LEU   9   2.586   4.193  -8.533
   60   3HD1  LEU   9          HD13      LEU   9   3.793   2.941  -8.868
   61   1HD2  LEU   9          HD21      LEU   9   2.842   5.065  -6.276
   62   2HD2  LEU   9          HD22      LEU   9   4.106   4.240  -5.329
   63   3HD2  LEU   9          HD23      LEU   9   4.426   4.723  -7.000
   64    H    THR  10           H        THR  10   3.013  -0.192  -7.850
   65    HA   THR  10           HA       THR  10   4.402  -1.686  -5.687
   66    HB   THR  10           HB       THR  10   4.948  -3.216  -7.816
   67    HG1  THR  10           HG1      THR  10   3.738  -2.152  -9.385
   68   1HG2  THR  10          HG21      THR  10   3.063  -4.659  -7.160
   69   2HG2  THR  10          HG22      THR  10   3.860  -3.971  -5.733
   70   3HG2  THR  10          HG23      THR  10   2.312  -3.300  -6.294
   71    H    CYS  11           H        CYS  11   6.447  -0.968  -5.380
   72    HA   CYS  11           HA       CYS  11   7.951   0.150  -7.702
   73   1HB   CYS  11          HB1       CYS  11   8.189   0.745  -4.757
   74   2HB   CYS  11          HB2       CYS  11   9.343   1.282  -5.973
   75   1HN   NH2  12          HN1       NH2  12   9.965  -0.715  -8.191
   76   2HN   NH2  12          HN2       NH2  12  10.520  -2.204  -7.420
  Start of MODEL   20
    1   1H    ACE   1          HA1       ACE   1  11.081   0.953 -11.665
    2   2H    ACE   1          HA2       ACE   1  11.735   0.225 -10.173
    3   3H    ACE   1          HA3       ACE   1  11.030  -0.811 -11.428
    4    H    CYS   2           H        CYS   2   9.262   2.060 -11.061
    5    HA   CYS   2           HA       CYS   2   7.307   0.794  -9.194
    6   1HB   CYS   2          HB1       CYS   2   7.991   3.694  -9.652
    7   2HB   CYS   2          HB2       CYS   2   6.561   3.166  -8.773
    8    H    THR   3           H        THR   3   5.260   0.592  -9.804
    9    HA   THR   3           HA       THR   3   4.185   1.940 -12.236
   10    HB   THR   3           HB       THR   3   4.312  -1.038 -11.670
   11    HG1  THR   3           HG1      THR   3   5.168  -0.991 -13.750
   12   1HG2  THR   3          HG21      THR   3   2.911  -1.346 -13.733
   13   2HG2  THR   3          HG22      THR   3   2.008  -0.762 -12.332
   14   3HG2  THR   3          HG23      THR   3   2.456   0.368 -13.638
   15    H    TRP   4           H        TRP   4   2.080   2.556 -12.056
   16    HA   TRP   4           HA       TRP   4   0.549   2.093  -9.536
   17   1HB   TRP   4          HB1       TRP   4   0.416   4.129 -11.767
   18   2HB   TRP   4          HB2       TRP   4  -1.041   3.713 -10.899
   19    HD1  TRP   4           HD1      TRP   4   1.865   5.952 -10.673
   20    HE1  TRP   4           HE1      TRP   4   1.681   7.398  -8.553
   21    HE3  TRP   4           HE3      TRP   4  -1.814   3.367  -8.214
   22    HZ2  TRP   4           HZ2      TRP   4   0.223   7.379  -6.077
   23    HZ3  TRP   4           HZ3      TRP   4  -2.636   4.160  -6.006
   24    HH2  TRP   4           HH2      TRP   4  -1.614   6.146  -4.924
   25    H    GLU   5           H        GLU   5  -0.874   0.405  -9.569
   26    HA   GLU   5           HA       GLU   5  -2.290  -0.187 -12.087
   27   1HB   GLU   5          HB1       GLU   5  -1.793  -2.599 -11.981
   28   2HB   GLU   5          HB2       GLU   5  -0.407  -1.594 -12.389
   29   1HG   GLU   5          HG1       GLU   5   0.494  -1.799 -10.116
   30   2HG   GLU   5          HG2       GLU   5  -0.927  -2.722  -9.606
   31    H    GLY   6           H        GLY   6  -4.213  -1.157 -11.914
   32   1HA   GLY   6          HA1       GLY   6  -6.266  -1.595 -11.026
   33   2HA   GLY   6          HA2       GLY   6  -5.452  -2.244  -9.597
   34    H    ASN   7           H        ASN   7  -4.723  -0.715  -8.042
   35    HA   ASN   7           HA       ASN   7  -6.067   1.916  -7.789
   36   1HB   ASN   7          HB1       ASN   7  -7.560  -0.133  -6.977
   37   2HB   ASN   7          HB2       ASN   7  -6.505  -0.124  -5.572
   38   1HD2  ASN   7          HD22      ASN   7  -6.236   2.691  -5.134
   39   2HD2  ASN   7          HD21      ASN   7  -7.880   3.234  -4.695
   40    H    LYS   8           H        LYS   8  -3.246   0.125  -7.408
   41    HA   LYS   8           HA       LYS   8  -2.183   1.733  -5.091
   42   1HB   LYS   8          HB1       LYS   8  -1.405  -0.066  -3.961
   43   2HB   LYS   8          HB2       LYS   8  -3.046  -0.533  -4.352
   44   1HG   LYS   8          HG1       LYS   8  -0.697  -1.457  -6.057
   45   2HG   LYS   8          HG2       LYS   8  -1.081  -2.246  -4.538
   46   1HD   LYS   8          HD1       LYS   8  -3.199  -3.008  -5.290
   47   2HD   LYS   8          HD2       LYS   8  -3.188  -1.932  -6.696
   48   1HE   LYS   8          HE1       LYS   8  -1.055  -3.154  -7.441
   49   2HE   LYS   8          HE2       LYS   8  -1.425  -4.356  -6.190
   50   1HZ   LYS   8          HZ1       LYS   8  -3.533  -4.712  -7.284
   51   2HZ   LYS   8          HZ2       LYS   8  -3.150  -3.603  -8.446
   52   3HZ   LYS   8          HZ3       LYS   8  -2.275  -4.995  -8.315
   53    H    LEU   9           H        LEU   9   0.111   1.392  -4.821
   54    HA   LEU   9           HA       LEU   9   1.564   1.703  -7.392
   55   1HB   LEU   9          HB1       LEU   9   1.385   3.653  -5.852
   56   2HB   LEU   9          HB2       LEU   9   2.063   2.677  -4.550
   57    HG   LEU   9           HG       LEU   9   4.187   2.457  -5.943
   58   1HD1  LEU   9          HD11      LEU   9   3.157   3.160  -8.160
   59   2HD1  LEU   9          HD12      LEU   9   2.989   4.796  -7.492
   60   3HD1  LEU   9          HD13      LEU   9   4.599   4.081  -7.696
   61   1HD2  LEU   9          HD21      LEU   9   3.247   5.232  -5.084
   62   2HD2  LEU   9          HD22      LEU   9   3.980   3.999  -4.037
   63   3HD2  LEU   9          HD23      LEU   9   4.942   4.748  -5.323
   64    H    THR  10           H        THR  10   2.894   0.108  -7.926
   65    HA   THR  10           HA       THR  10   3.954  -1.790  -5.851
   66    HB   THR  10           HB       THR  10   3.207  -2.247  -8.757
   67    HG1  THR  10           HG1      THR  10   1.627  -2.363  -7.061
   68   1HG2  THR  10          HG21      THR  10   3.903  -4.628  -8.332
   69   2HG2  THR  10          HG22      THR  10   5.257  -3.497  -8.445
   70   3HG2  THR  10          HG23      THR  10   4.718  -4.086  -6.851
   71    H    CYS  11           H        CYS  11   6.041  -1.521  -5.525
   72    HA   CYS  11           HA       CYS  11   7.783  -0.546  -7.732
   73   1HB   CYS  11          HB1       CYS  11   8.060   0.039  -4.787
   74   2HB   CYS  11          HB2       CYS  11   9.236   0.445  -6.030
   75   1HN   NH2  12          HN1       NH2  12   8.807  -2.298  -8.517
   76   2HN   NH2  12          HN2       NH2  12   9.487  -3.589  -7.522