*HEADER    DE NOVO PROTEIN                         11-OCT-02   1N0D              
*TITLE     STABILITY OF CYCLIC BETA-HAIRPINS: ASYMMETRIC CONTIBUTIONS            
*TITLE    2 FROM SIDE CHAINS OF HYDROGEN BONDED CROSS-STRAND RESIDUE             
*TITLE    3 PAIR                                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BHP_VWLH, DISULFIDE CYCLIZED BETA-HAIRPIN                  
*COMPND   3 PEPTIDE;                                                             
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: THE STRUCTURE HAS A VALINE AND HISTIDINE              
*COMPND   7 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 1N0D    0                                              #
# 2    CYS   HA    1    ACE   MA        5.30    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=  10,  -1, r1= 1.30, r2= 1.80, r3= 6.36, r4= 6.86,

      rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
 igr2=   1,   3,   4,
 &end
#
# 2    CYS   HA    11   CYS   HA        3.00    (#     88 )
 &rst
  ixpk= 88, nxpk= 0, iat=  10, 154, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 2    CYS   HA    3    VAL   HA        5.30    (#     87 )
 &rst
  ixpk= 87, nxpk= 0, iat=  10,  20, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 2    CYS  QPB    9    LEU  QPB        4.20    (#     58 )
 &rst
  ixpk= 58, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 5.29, r4= 5.79,
 igr1=  12,  13,
 igr2= 120, 121,
 &end
#
# 2    CYS  QPB    9    LEU   HG        3.40    (#     57 )
 &rst
  ixpk= 57, nxpk= 0, iat=  -1, 123, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr1=  12,  13,
 &end
#
# 2    CYS  HB3    9    LEU  QQD        7.30    (#     55 )
 &rst
  ixpk= 55, nxpk= 0, iat=  13, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 2    CYS  HB3    9    LEU  QQD        7.30    (#     56 )
 &rst
  ixpk= 56, nxpk= 0, iat=  13, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 2    CYS  HB2    9    LEU  QQD        7.30    (#     50 )
 &rst
  ixpk= 50, nxpk= 0, iat=  12, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 2    CYS  HB2    9    LEU  QQD        7.30    (#     51 )
 &rst
  ixpk= 51, nxpk= 0, iat=  12, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 2    CYS   HN    1    ACE   MA        3.00    (#     46 )
 &rst
  ixpk= 46, 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  QPB        3.00    (#     20 )
 &rst
  ixpk= 20, nxpk= 0, iat=   8,  -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
 igr2=  12,  13,
 &end
#
# 3    VAL   HN    2    CYS   HA        3.00    (#     48 )
 &rst
  ixpk= 48, nxpk= 0, iat=  18,  10, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 3    VAL   HN    9    LEU  QQD        7.30    (#    142 )
 &rst
  ixpk= 142, nxpk= 0, iat=  18, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP   HA    9    LEU   HA        3.00    (#     83 )
 &rst
  ixpk= 83, nxpk= 0, iat=  36, 118, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP   HA    9    LEU  QQD        7.30    (#     42 )
 &rst
  ixpk= 42, nxpk= 0, iat=  36, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP   HA    9    LEU  QQD        7.30    (#     41 )
 &rst
  ixpk= 41, nxpk= 0, iat=  36, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HD1    9    LEU  QQD        7.30    (#     22 )
 &rst
  ixpk= 22, nxpk= 0, iat=  42, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HD1    3    VAL   HA        5.30    (#      5 )
 &rst
  ixpk= 5, nxpk= 0, iat=  42,  20, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 4    TRP  HE1    9    LEU  QQD        7.30    (#     62 )
 &rst
  ixpk= 62, nxpk= 0, iat=  44, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HE1    9    LEU  QQD        7.30    (#    143 )
 &rst
  ixpk= 143, nxpk= 0, iat=  44, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HE3    7    ASN   HA        4.20    (#      2 )
 &rst
  ixpk= 2, nxpk= 0, iat=  53,  82, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HE3    9    LEU   HA        4.20    (#      4 )
 &rst
  ixpk= 4, nxpk= 0, iat=  53, 118, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HE3    9    LEU  QPB        5.30    (#     25 )
 &rst
  ixpk= 25, nxpk= 0, iat=  53,  -1, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45,
 igr2= 120, 121,
 &end
#
# 4    TRP  HE3    9    LEU  QQD        7.30    (#     21 )
 &rst
  ixpk= 21, nxpk= 0, iat=  53, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HE3    9    LEU  QQD        7.30    (#     24 )
 &rst
  ixpk= 24, nxpk= 0, iat=  53, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HE3    8    LYS   HA        4.20    (#      3 )
 &rst
  ixpk= 3, nxpk= 0, iat=  53,  96, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HH2    9    LEU  QQD        7.30    (#     27 )
 &rst
  ixpk= 27, nxpk= 0, iat=  49, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HH2    8    LYS   HA        5.30    (#      9 )
 &rst
  ixpk= 9, nxpk= 0, iat=  49,  96, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 4    TRP   HN    3    VAL   HA        3.00    (#     49 )
 &rst
  ixpk= 49, nxpk= 0, iat=  34,  20, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP   HN    3    VAL   HB        3.40    (#     59 )
 &rst
  ixpk= 59, nxpk= 0, iat=  34,  22, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 4    TRP  HZ2    9    LEU  QQD        7.30    (#     20 )
 &rst
  ixpk= 20, nxpk= 0, iat=  47, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HZ2    9    LEU  QQD        7.30    (#     23 )
 &rst
  ixpk= 23, nxpk= 0, iat=  47, 122, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80,  &end
#
# 4    TRP  HZ3    7    ASN   HA        4.20    (#     12 )
 &rst
  ixpk= 12, nxpk= 0, iat=  51,  82, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HZ3    9    LEU  QPB        4.20    (#     28 )
 &rst
  ixpk= 28, nxpk= 0, iat=  51,  -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
 igr2= 120, 121,
 &end
#
# 4    TRP  HZ3    8    LYS   HA        3.40    (#     13 )
 &rst
  ixpk= 13, nxpk= 0, iat=  51,  96, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 5    GLU   HN    5    GLU  QPB        3.40    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=  58,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  62,  63,
 &end
#
# 5    GLU   HN    5    GLU  QPB        3.40    (#     27 )
 &rst
  ixpk= 27, nxpk= 0, iat=  58,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  62,  63,
 &end
#
# 5    GLU   HN    8    LYS   HN        4.20    (#     95 )
 &rst
  ixpk= 95, nxpk= 0, iat=  58,  94, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 5    GLU   HN    4    TRP   HA        3.00    (#     50 )
 &rst
  ixpk= 50, nxpk= 0, iat=  58,  36, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 5    GLU   HN    4    TRP  HE3        5.30    (#     94 )
 &rst
  ixpk= 94, nxpk= 0, iat=  58,  53, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 6    GLY   HN    7    ASN   HN        4.20    (#     99 )
 &rst
  ixpk= 99, nxpk= 0, iat=  73,  80, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 6    GLY   HN    5    GLU   HA        3.40    (#     51 )
 &rst
  ixpk= 51, nxpk= 0, iat=  73,  60, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 7    ASN   HN    8    LYS   HN        3.40    (#     96 )
 &rst
  ixpk= 96, nxpk= 0, iat=  80,  94, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 8    LYS   HN    7    ASN   HA        3.40    (#     54 )
 &rst
  ixpk= 54, nxpk= 0, iat=  94,  82, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HA    9    LEU   HG        3.40    (#     47 )
 &rst
  ixpk= 47, nxpk= 0, iat= 118, 123, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HN    9    LEU   HG        5.30    (#     17 )
 &rst
  ixpk= 17, nxpk= 0, iat= 116, 123, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 9    LEU   HN    8    LYS   HA        3.00    (#     55 )
 &rst
  ixpk= 55, nxpk= 0, iat= 116,  96, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 9    LEU   HN    4    TRP  HE3        5.30    (#     90 )
 &rst
  ixpk= 90, nxpk= 0, iat= 116,  53, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 9    LEU   HN    4    TRP  HZ3        4.20    (#     89 )
 &rst
  ixpk= 89, nxpk= 0, iat= 116,  51, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 10   HIS   HA    9    LEU   HA        5.30    (#     84 )
 &rst
  ixpk= 84, nxpk= 0, iat= 137, 118, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 10   HIS  HD2    5    GLU  QPB        5.30    (#     33 )
 &rst
  ixpk= 33, nxpk= 0, iat= 148,  -1, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45,
 igr2=  62,  63,
 &end
#
# 10   HIS  HD2    5    GLU  QPB        5.30    (#     34 )
 &rst
  ixpk= 34, nxpk= 0, iat= 148,  -1, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45,
 igr2=  62,  63,
 &end
#
# 10   HIS  HD2    10   HIS   HA        5.30    (#     10 )
 &rst
  ixpk= 10, nxpk= 0, iat= 148, 137, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 10   HIS  HD2    9    LEU   HA        5.30    (#     11 )
 &rst
  ixpk= 11, nxpk= 0, iat= 148, 118, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 10   HIS  HD2    4    TRP   HA        5.30    (#    138 )
 &rst
  ixpk= 138, nxpk= 0, iat= 148,  36, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 10   HIS   HN    9    LEU   HA        3.00    (#     56 )
 &rst
  ixpk= 56, nxpk= 0, iat= 135, 118, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 10   HIS   HN    3    VAL   HN        4.20    (#     98 )
 &rst
  ixpk= 98, nxpk= 0, iat= 135,  18, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 11   CYS   HA    2    CYS  QPB        4.20    (#     79 )
 &rst
  ixpk= 79, nxpk= 0, iat= 154,  -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
 igr2=  12,  13,
 &end
#
# 12   NHE  HN2    11   CYS  HB2        5.30    (#     75 )
 &rst
  ixpk= 75, nxpk= 0, iat= 163, 156, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 12   NHE  HN2    11   CYS  HB3        5.30    (#     74 )
 &rst
  ixpk= 74, nxpk= 0, iat= 163, 157, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80,  &end
#
# 2    CYS   HA    3    VAL  QQG        6.30    (#     36 )
 &rst
  ixpk= 36, nxpk= 0, iat=  10,  21, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,  &end
#
# 4    TRP   HA    3    VAL  QQG        6.30    (#     37 )
 &rst
  ixpk= 37, nxpk= 0, iat=  36,  21, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,  &end
#
# 5    GLU   HA    5    GLU  QPG        3.40    (#     76 )
 &rst
  ixpk= 76, nxpk= 0, iat=  60,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  65,  66,
 &end
#
# 5    GLU  QPB    3    VAL  QQG        7.30    (#     89 )
 &rst
  ixpk= 89, nxpk= 0, iat=  -1,  21, r1= 1.30, r2= 1.80, r3= 8.19, r4= 8.69,
 igr1=  62,  63,
 &end
#
# 5    GLU   HN    5    GLU  QPG        5.30    (#     26 )
 &rst
  ixpk= 26, nxpk= 0, iat=  58,  -1, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45,
 igr2=  65,  66,
 &end
#
# 8    LYS   HA    8    LYS  QPG        3.40    (#     40 )
 &rst
  ixpk= 40, nxpk= 0, iat=  96,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2= 101, 102,
 &end
#
# 8    LYS  QPE    8    LYS  QPB        5.30    (#     69 )
 &rst
  ixpk= 69, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18,
 igr1= 107, 108,
 igr2=  98,  99,
 &end
#
# 8    LYS   HN    8    LYS  QPG        5.30    (#     28 )
 &rst
  ixpk= 28, nxpk= 0, iat=  94,  -1, r1= 1.30, r2= 1.80, r3= 5.95, r4= 6.45,
 igr2= 101, 102,
 &end
#
# 9    LEU   HN    8    LYS  QPB        4.20    (#     60 )
 &rst
  ixpk= 60, nxpk= 0, iat= 116,  -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
 igr2=  98,  99,
 &end
#
# 10   HIS  HB3    3    VAL  QQG        6.30    (#     53 )
 &rst
  ixpk= 53, nxpk= 0, iat= 140,  21, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,  &end
#
# 10   HIS  HB2    3    VAL  QQG        6.30    (#     52 )
 &rst
  ixpk= 52, nxpk= 0, iat= 139,  21, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,  &end
#
# 10   HIS  HD2    3    VAL  QQG        6.30    (#     29 )
 &rst
  ixpk= 29, nxpk= 0, iat= 148,  21, r1= 1.30, r2= 1.80, r3= 6.30, r4= 6.80,  &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 CG1 CG2 HB
 &rst iat=19,23,27,22, &end
#
#  chirality for residue 3 atoms:  N C HA CB
 &rst iat=17,31,20,21, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=35,40,38,39, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=33,55,36,37, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=59,64,62,63, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=61,67,65,66, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=57,70,60,61, &end
#
#  chirality for residue 6 atoms:  N C HA2 HA3
 &rst iat=72,77,75,76, &end
#
#  chirality for residue 7 atoms:  CA CG HB2 HB3
 &rst iat=81,86,84,85, &end
#
#  chirality for residue 7 atoms:  N C HA CB
 &rst iat=79,91,82,83, &end
#
#  chirality for residue 8 atoms:  CA CG HB2 HB3
 &rst iat=95,100,98,99, &end
#
#  chirality for residue 8 atoms:  CB CD HG2 HG3
 &rst iat=97,103,101,102, &end
#
#  chirality for residue 8 atoms:  CD NZ HE2 HE3
 &rst iat=103,109,107,108, &end
#
#  chirality for residue 8 atoms:  CG CE HD2 HD3
 &rst iat=100,106,104,105, &end
#
#  chirality for residue 8 atoms:  N C HA CB
 &rst iat=93,113,96,97, &end
#
#  chirality for residue 9 atoms:  CA CG HB2 HB3
 &rst iat=117,122,120,121, &end
#
#  chirality for residue 9 atoms:  CB CD1 CD2 HG
 &rst iat=119,124,128,123, &end
#
#  chirality for residue 9 atoms:  N C HA CB
 &rst iat=115,132,118,119, &end
#
#  chirality for residue 11 atoms:  CA SG HB2 HB3
 &rst iat=153,158,156,157, &end
#
#  chirality for residue 11 atoms:  N C HA CB
 &rst iat=151,159,154,155, &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=35,33,31,19, &end
#
#  trans-omega constraint for residue 5
 &rst iat=59,57,55,35, &end
#
#  trans-omega constraint for residue 6
 &rst iat=74,72,70,59, &end
#
#  trans-omega constraint for residue 7
 &rst iat=81,79,77,74, &end
#
#  trans-omega constraint for residue 8
 &rst iat=95,93,91,81, &end
#
#  trans-omega constraint for residue 9
 &rst iat=117,115,113,95, &end
#
#  trans-omega constraint for residue 10
 &rst iat=136,134,132,117, &end
#
#  trans-omega constraint for residue 11
 &rst iat=153,151,149,136, &end
#
#  trans-omega constraint for residue 12
# &rst iat=,161,159,153, &end
#
# start of experimental dihedral angle restraints with rk2=50 rk3=50
#
# 1 C   2 N   2 CA   2 C   -150 -90 
 &rst iat = 5,7,9,15,
        r1=-160., r2=-150., r3=-90., r4=-80., rk2=50., rk3=50., &end
#
# 2 C   3 N   3 CA   3 C   -140 -100 
 &rst iat = 15,17,19,31,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 3 C   4 N   4 CA   4 C   -179 -1 
 &rst iat = 31,33,35,55,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 4 C   5 N   5 CA   5 C   -150 -90 
 &rst iat = 55,57,59,70,
        r1=-160., r2=-150., r3=-90., r4=-80., &end
#
# 6 C   7 N   7 CA   7 C   -150 -90 
 &rst iat = 77,79,81,91,
        r1=-160., r2=-150., r3=-90., r4=-80., &end
#
# 7 C   8 N   8 CA   8 C   -150 -90 
 &rst iat = 91,93,95,113,
        r1=-160., r2=-150., r3=-90., r4=-80., &end
#
# 8 C   9 N   9 CA   9 C   -179 -1 
 &rst iat = 113,115,117,132,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 9 C   10 N   10 CA   10 C   -140 -100 
 &rst iat = 132,134,136,149,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 10 C   11 N   11 CA   11 C   -140 -100 
 &rst iat = 149,151,153,159,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 2 N   2 CA   2 CB   2 SG   -90 -30 
 &rst iat = 7,9,11,14,
        r1=-100., r2=-90., r3=-30., r4=-20., &end
#
# 11 N   11 CA   11 CB   11 SG   -90 -30 
 &rst iat = 151,153,155,158,
        r1=-100., r2=-90., r3=-30., r4=-20., &end
#
# Manually add disulfide restraint to chi2 -90
#     chi3 +100 deg
#     chi4 -90 deg
#
#
# man  2 CA  2 CB    2 SG    11 SG   -120 -70
 &rst iat = 9,11,14,158,
        r1=-130., r2=-120., r3=-70., r4=-60., &end
#
# man  2 CB    2 SG    11 SG    11 CB   80 120
 &rst iat = 11,14,158,155,
        r1=70., r2=80., r3=120., r4=130., &end
#
# man  2 SG  11 SG   11 CB    11 CA     -120 -70
 &rst iat = 14,158,155,153,
        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  11.848   2.093  -9.810
    2   2H    ACE   1          HA2       ACE   1  10.930   3.195 -10.867
    3   3H    ACE   1          HA3       ACE   1  11.031   3.505  -9.112
    4    H    CYS   2           H        CYS   2   8.561   3.372 -10.403
    5    HA   CYS   2           HA       CYS   2   7.409   0.844  -9.358
    6   1HB   CYS   2          HB1       CYS   2   6.303   3.593  -8.744
    7   2HB   CYS   2          HB2       CYS   2   5.852   2.063  -8.005
    8    H    VAL   3           H        VAL   3   5.192   0.466  -9.902
    9    HA   VAL   3           HA       VAL   3   4.098   2.044 -12.148
   10    HB   VAL   3           HB       VAL   3   3.256  -0.051 -13.227
   11   1HG1  VAL   3          HG11      VAL   3   5.208   1.362 -14.016
   12   2HG1  VAL   3          HG12      VAL   3   6.275   0.130 -13.311
   13   3HG1  VAL   3          HG13      VAL   3   5.138  -0.302 -14.610
   14   1HG2  VAL   3          HG21      VAL   3   5.373  -1.444 -11.529
   15   2HG2  VAL   3          HG22      VAL   3   3.619  -1.729 -11.490
   16   3HG2  VAL   3          HG23      VAL   3   4.551  -2.141 -12.936
   17    H    TRP   4           H        TRP   4   1.865   2.062 -12.312
   18    HA   TRP   4           HA       TRP   4   0.349   1.413  -9.857
   19   1HB   TRP   4          HB1       TRP   4  -0.227   2.938 -12.420
   20   2HB   TRP   4          HB2       TRP   4  -1.497   2.494 -11.293
   21    HD1  TRP   4           HD1      TRP   4   1.091   5.118 -11.859
   22    HE1  TRP   4           HE1      TRP   4   0.910   6.911 -10.031
   23    HE3  TRP   4           HE3      TRP   4  -1.991   2.660  -8.583
   24    HZ2  TRP   4           HZ2      TRP   4  -0.397   7.256  -7.503
   25    HZ3  TRP   4           HZ3      TRP   4  -2.712   3.778  -6.478
   26    HH2  TRP   4           HH2      TRP   4  -1.934   6.062  -5.938
   27    H    GLU   5           H        GLU   5  -1.017  -0.255  -9.699
   28    HA   GLU   5           HA       GLU   5  -1.648  -1.871 -12.147
   29   1HB   GLU   5          HB1       GLU   5   0.077  -2.792 -10.425
   30   2HB   GLU   5          HB2       GLU   5  -1.323  -3.054  -9.385
   31   1HG   GLU   5          HG1       GLU   5  -0.823  -5.110 -10.523
   32   2HG   GLU   5          HG2       GLU   5  -2.308  -4.502 -11.242
   33    H    GLY   6           H        GLY   6  -3.075   0.332 -10.874
   34   1HA   GLY   6          HA1       GLY   6  -5.604   0.285 -11.229
   35   2HA   GLY   6          HA2       GLY   6  -5.619  -0.956  -9.967
   36    H    ASN   7           H        ASN   7  -5.831  -0.314  -7.922
   37    HA   ASN   7           HA       ASN   7  -5.982   2.554  -7.270
   38   1HB   ASN   7          HB1       ASN   7  -7.285   1.762  -5.404
   39   2HB   ASN   7          HB2       ASN   7  -7.834   0.894  -6.839
   40   1HD2  ASN   7          HD22      ASN   7  -7.686   0.233  -3.739
   41   2HD2  ASN   7          HD21      ASN   7  -6.960  -1.378  -3.825
   42    H    LYS   8           H        LYS   8  -3.539   0.389  -7.250
   43    HA   LYS   8           HA       LYS   8  -2.128   1.502  -4.892
   44   1HB   LYS   8          HB1       LYS   8  -3.359  -0.602  -4.293
   45   2HB   LYS   8          HB2       LYS   8  -2.409  -1.479  -5.497
   46   1HG   LYS   8          HG1       LYS   8  -0.349  -1.049  -4.216
   47   2HG   LYS   8          HG2       LYS   8  -1.218   0.061  -3.148
   48   1HD   LYS   8          HD1       LYS   8  -0.897  -2.053  -2.002
   49   2HD   LYS   8          HD2       LYS   8  -2.609  -1.758  -2.284
   50   1HE   LYS   8          HE1       LYS   8  -2.139  -4.083  -2.665
   51   2HE   LYS   8          HE2       LYS   8  -2.553  -3.344  -4.218
   52   1HZ   LYS   8          HZ1       LYS   8   0.167  -3.872  -3.242
   53   2HZ   LYS   8          HZ2       LYS   8  -0.648  -4.791  -4.345
   54   3HZ   LYS   8          HZ3       LYS   8  -0.225  -3.249  -4.720
   55    H    LEU   9           H        LEU   9   0.069   1.374  -5.002
   56    HA   LEU   9           HA       LEU   9   1.273   1.311  -7.713
   57   1HB   LEU   9          HB1       LEU   9   1.162   3.445  -6.367
   58   2HB   LEU   9          HB2       LEU   9   2.079   2.648  -5.092
   59    HG   LEU   9           HG       LEU   9   3.974   2.347  -6.777
   60   1HD1  LEU   9          HD11      LEU   9   2.289   4.358  -8.343
   61   2HD1  LEU   9          HD12      LEU   9   3.960   3.898  -8.721
   62   3HD1  LEU   9          HD13      LEU   9   2.663   2.706  -8.852
   63   1HD2  LEU   9          HD21      LEU   9   3.046   5.155  -6.038
   64   2HD2  LEU   9          HD22      LEU   9   4.071   4.077  -5.063
   65   3HD2  LEU   9          HD23      LEU   9   4.687   4.738  -6.582
   66    H    HIS  10           H        HIS  10   2.882  -0.178  -8.145
   67    HA   HIS  10           HA       HIS  10   4.025  -1.761  -5.867
   68   1HB   HIS  10          HB1       HIS  10   3.621  -2.545  -8.781
   69   2HB   HIS  10          HB2       HIS  10   4.523  -3.478  -7.591
   70    HD1  HIS  10           HD1      HIS  10   3.126  -5.432  -6.696
   71    HD2  HIS  10           HD2      HIS  10   0.849  -2.048  -7.749
   72    HE1  HIS  10           HE1      HIS  10   0.675  -6.028  -6.265
   73    H    CYS  11           H        CYS  11   6.146  -1.469  -5.492
   74    HA   CYS  11           HA       CYS  11   7.810  -0.127  -7.563
   75   1HB   CYS  11          HB1       CYS  11   8.046  -0.117  -4.539
   76   2HB   CYS  11          HB2       CYS  11   9.172   0.659  -5.649
   77   1HN   NH2  12          HN1       NH2  12   9.200  -1.497  -8.576
   78   2HN   NH2  12          HN2       NH2  12   9.875  -2.931  -7.809
  Start of MODEL    2
    1   1H    ACE   1          HA1       ACE   1  10.761   3.522 -10.442
    2   2H    ACE   1          HA2       ACE   1  11.666   2.422  -9.382
    3   3H    ACE   1          HA3       ACE   1  11.334   1.946 -11.058
    4    H    CYS   2           H        CYS   2   8.501   3.141 -10.739
    5    HA   CYS   2           HA       CYS   2   7.323   0.780  -9.409
    6   1HB   CYS   2          HB1       CYS   2   6.219   3.546  -8.900
    7   2HB   CYS   2          HB2       CYS   2   5.867   2.052  -8.046
    8    H    VAL   3           H        VAL   3   5.176   0.298  -9.966
    9    HA   VAL   3           HA       VAL   3   3.969   1.914 -12.145
   10    HB   VAL   3           HB       VAL   3   3.045  -0.209 -13.147
   11   1HG1  VAL   3          HG11      VAL   3   4.885   1.188 -14.131
   12   2HG1  VAL   3          HG12      VAL   3   6.057   0.081 -13.387
   13   3HG1  VAL   3          HG13      VAL   3   4.908  -0.517 -14.603
   14   1HG2  VAL   3          HG21      VAL   3   3.641  -1.811 -11.319
   15   2HG2  VAL   3          HG22      VAL   3   4.261  -2.289 -12.907
   16   3HG2  VAL   3          HG23      VAL   3   5.358  -1.580 -11.709
   17    H    TRP   4           H        TRP   4   1.645   1.551 -12.407
   18    HA   TRP   4           HA       TRP   4   0.206   1.384  -9.781
   19   1HB   TRP   4          HB1       TRP   4  -0.357   2.866 -12.344
   20   2HB   TRP   4          HB2       TRP   4  -1.589   2.546 -11.137
   21    HD1  TRP   4           HD1      TRP   4   1.195   4.862 -11.907
   22    HE1  TRP   4           HE1      TRP   4   1.440   6.642 -10.069
   23    HE3  TRP   4           HE3      TRP   4  -2.023   2.914  -8.414
   24    HZ2  TRP   4           HZ2      TRP   4   0.452   7.119  -7.418
   25    HZ3  TRP   4           HZ3      TRP   4  -2.389   4.099  -6.259
   26    HH2  TRP   4           HH2      TRP   4  -1.141   6.181  -5.743
   27    H    GLU   5           H        GLU   5  -0.841  -0.481  -9.488
   28    HA   GLU   5           HA       GLU   5  -2.051  -1.938 -11.823
   29   1HB   GLU   5          HB1       GLU   5  -1.262  -2.760  -9.022
   30   2HB   GLU   5          HB2       GLU   5  -2.499  -3.646  -9.910
   31   1HG   GLU   5          HG1       GLU   5  -0.429  -4.777 -10.230
   32   2HG   GLU   5          HG2       GLU   5  -0.975  -4.101 -11.756
   33    H    GLY   6           H        GLY   6  -3.164   0.286 -11.714
   34   1HA   GLY   6          HA1       GLY   6  -5.152   1.408 -11.677
   35   2HA   GLY   6          HA2       GLY   6  -5.931  -0.060 -11.088
   36    H    ASN   7           H        ASN   7  -4.955  -0.390  -8.585
   37    HA   ASN   7           HA       ASN   7  -5.803   2.131  -7.181
   38   1HB   ASN   7          HB1       ASN   7  -7.458   0.106  -7.548
   39   2HB   ASN   7          HB2       ASN   7  -6.637  -0.583  -6.152
   40   1HD2  ASN   7          HD22      ASN   7  -6.261   2.017  -4.738
   41   2HD2  ASN   7          HD21      ASN   7  -7.916   2.566  -4.358
   42    H    LYS   8           H        LYS   8  -3.142   0.194  -7.428
   43    HA   LYS   8           HA       LYS   8  -2.106   1.242  -4.888
   44   1HB   LYS   8          HB1       LYS   8  -2.990  -1.074  -4.414
   45   2HB   LYS   8          HB2       LYS   8  -1.910  -1.704  -5.646
   46   1HG   LYS   8          HG1       LYS   8  -0.936  -2.142  -3.523
   47   2HG   LYS   8          HG2       LYS   8   0.046  -0.891  -4.270
   48   1HD   LYS   8          HD1       LYS   8  -1.308   0.815  -2.883
   49   2HD   LYS   8          HD2       LYS   8  -2.024  -0.568  -2.045
   50   1HE   LYS   8          HE1       LYS   8   0.914   0.232  -2.155
   51   2HE   LYS   8          HE2       LYS   8  -0.162   0.349  -0.753
   52   1HZ   LYS   8          HZ1       LYS   8   0.465  -2.200  -2.043
   53   2HZ   LYS   8          HZ2       LYS   8   1.384  -1.573  -0.828
   54   3HZ   LYS   8          HZ3       LYS   8  -0.199  -1.949  -0.552
   55    H    LEU   9           H        LEU   9   0.113   1.526  -4.883
   56    HA   LEU   9           HA       LEU   9   1.522   1.508  -7.484
   57   1HB   LEU   9          HB1       LEU   9   1.398   3.571  -5.896
   58   2HB   LEU   9          HB2       LEU   9   2.380   2.640  -4.779
   59    HG   LEU   9           HG       LEU   9   4.032   2.446  -6.872
   60   1HD1  LEU   9          HD11      LEU   9   2.505   3.597  -8.473
   61   2HD1  LEU   9          HD12      LEU   9   2.525   5.037  -7.429
   62   3HD1  LEU   9          HD13      LEU   9   4.008   4.511  -8.239
   63   1HD2  LEU   9          HD21      LEU   9   3.704   4.973  -5.196
   64   2HD2  LEU   9          HD22      LEU   9   4.643   3.527  -4.770
   65   3HD2  LEU   9          HD23      LEU   9   5.155   4.541  -6.126
   66    H    HIS  10           H        HIS  10   2.995  -0.030  -7.931
   67    HA   HIS  10           HA       HIS  10   4.131  -1.699  -5.713
   68   1HB   HIS  10          HB1       HIS  10   3.431  -2.524  -8.553
   69   2HB   HIS  10          HB2       HIS  10   4.271  -3.523  -7.371
   70    HD1  HIS  10           HD1      HIS  10   2.679  -5.101  -6.027
   71    HD2  HIS  10           HD2      HIS  10   0.811  -1.681  -7.606
   72    HE1  HIS  10           HE1      HIS  10   0.195  -5.265  -5.417
   73    H    CYS  11           H        CYS  11   6.203  -1.197  -5.391
   74    HA   CYS  11           HA       CYS  11   7.801  -0.001  -7.593
   75   1HB   CYS  11          HB1       CYS  11   8.110   0.159  -4.579
   76   2HB   CYS  11          HB2       CYS  11   9.210   0.885  -5.746
   77   1HN   NH2  12          HN1       NH2  12   9.705  -0.877  -8.261
   78   2HN   NH2  12          HN2       NH2  12  10.419  -2.320  -7.537
  Start of MODEL    3
    1   1H    ACE   1          HA1       ACE   1  11.467   1.793 -10.918
    2   2H    ACE   1          HA2       ACE   1  10.495   3.239 -11.272
    3   3H    ACE   1          HA3       ACE   1  11.249   3.041  -9.668
    4    H    CYS   2           H        CYS   2   8.417   3.415 -10.415
    5    HA   CYS   2           HA       CYS   2   7.245   0.966  -9.199
    6   1HB   CYS   2          HB1       CYS   2   6.669   3.869  -8.540
    7   2HB   CYS   2          HB2       CYS   2   5.849   2.472  -7.852
    8    H    VAL   3           H        VAL   3   5.137   0.474  -9.759
    9    HA   VAL   3           HA       VAL   3   3.995   1.941 -12.087
   10    HB   VAL   3           HB       VAL   3   3.512  -0.164 -13.184
   11   1HG1  VAL   3          HG11      VAL   3   5.716   1.019 -13.540
   12   2HG1  VAL   3          HG12      VAL   3   6.456  -0.138 -12.414
   13   3HG1  VAL   3          HG13      VAL   3   5.728  -0.711 -13.925
   14   1HG2  VAL   3          HG21      VAL   3   4.909  -1.510 -10.832
   15   2HG2  VAL   3          HG22      VAL   3   3.253  -1.781 -11.418
   16   3HG2  VAL   3          HG23      VAL   3   4.636  -2.290 -12.398
   17    H    TRP   4           H        TRP   4   1.835   2.041 -12.320
   18    HA   TRP   4           HA       TRP   4   0.210   1.745  -9.921
   19   1HB   TRP   4          HB1       TRP   4  -0.137   3.039 -12.634
   20   2HB   TRP   4          HB2       TRP   4  -1.534   2.731 -11.609
   21    HD1  TRP   4           HD1      TRP   4   1.018   5.331 -12.109
   22    HE1  TRP   4           HE1      TRP   4   1.014   7.003 -10.150
   23    HE3  TRP   4           HE3      TRP   4  -1.958   2.754  -8.864
   24    HZ2  TRP   4           HZ2      TRP   4   0.002   7.103  -7.432
   25    HZ3  TRP   4           HZ3      TRP   4  -2.444   3.656  -6.598
   26    HH2  TRP   4           HH2      TRP   4  -1.440   5.797  -5.862
   27    H    GLU   5           H        GLU   5  -0.614  -0.139  -9.398
   28    HA   GLU   5           HA       GLU   5  -1.694  -1.942 -11.511
   29   1HB   GLU   5          HB1       GLU   5   0.062  -2.689  -9.747
   30   2HB   GLU   5          HB2       GLU   5  -1.300  -2.714  -8.621
   31   1HG   GLU   5          HG1       GLU   5  -2.496  -4.199 -10.368
   32   2HG   GLU   5          HG2       GLU   5  -0.944  -4.283 -11.212
   33    H    GLY   6           H        GLY   6  -3.291  -0.231 -11.735
   34   1HA   GLY   6          HA1       GLY   6  -5.517   0.315 -11.748
   35   2HA   GLY   6          HA2       GLY   6  -5.823  -1.045 -10.668
   36    H    ASN   7           H        ASN   7  -4.979  -0.516  -8.307
   37    HA   ASN   7           HA       ASN   7  -5.869   2.269  -7.536
   38   1HB   ASN   7          HB1       ASN   7  -6.799  -0.304  -6.198
   39   2HB   ASN   7          HB2       ASN   7  -7.130   1.323  -5.639
   40   1HD2  ASN   7          HD22      ASN   7  -7.522   1.639  -9.013
   41   2HD2  ASN   7          HD21      ASN   7  -9.244   1.209  -8.952
   42    H    LYS   8           H        LYS   8  -3.244   0.301  -7.444
   43    HA   LYS   8           HA       LYS   8  -2.170   1.700  -5.069
   44   1HB   LYS   8          HB1       LYS   8  -3.171  -0.565  -4.401
   45   2HB   LYS   8          HB2       LYS   8  -1.974  -1.320  -5.431
   46   1HG   LYS   8          HG1       LYS   8  -1.172  -1.486  -3.209
   47   2HG   LYS   8          HG2       LYS   8  -0.171  -0.272  -3.970
   48   1HD   LYS   8          HD1       LYS   8  -0.700   0.453  -1.750
   49   2HD   LYS   8          HD2       LYS   8  -1.584   1.516  -2.850
   50   1HE   LYS   8          HE1       LYS   8  -3.664   0.391  -2.400
   51   2HE   LYS   8          HE2       LYS   8  -2.841  -0.947  -1.575
   52   1HZ   LYS   8          HZ1       LYS   8  -2.795   1.819  -0.608
   53   2HZ   LYS   8          HZ2       LYS   8  -3.875   0.681  -0.095
   54   3HZ   LYS   8          HZ3       LYS   8  -2.264   0.469   0.176
   55    H    LEU   9           H        LEU   9   0.184   1.511  -4.945
   56    HA   LEU   9           HA       LEU   9   1.439   1.482  -7.647
   57   1HB   LEU   9          HB1       LEU   9   1.232   3.716  -6.536
   58   2HB   LEU   9          HB2       LEU   9   2.137   3.083  -5.159
   59    HG   LEU   9           HG       LEU   9   3.945   2.490  -6.998
   60   1HD1  LEU   9          HD11      LEU   9   2.225   3.430  -8.820
   61   2HD1  LEU   9          HD12      LEU   9   2.961   4.977  -8.368
   62   3HD1  LEU   9          HD13      LEU   9   3.971   3.658  -8.986
   63   1HD2  LEU   9          HD21      LEU   9   3.455   5.286  -5.933
   64   2HD2  LEU   9          HD22      LEU   9   4.406   3.984  -5.185
   65   3HD2  LEU   9          HD23      LEU   9   4.977   4.746  -6.678
   66    H    HIS  10           H        HIS  10   3.049   0.111  -7.988
   67    HA   HIS  10           HA       HIS  10   4.094  -1.585  -5.747
   68   1HB   HIS  10          HB1       HIS  10   3.150  -2.235  -8.571
   69   2HB   HIS  10          HB2       HIS  10   4.067  -3.366  -7.575
   70    HD1  HIS  10           HD1      HIS  10   2.637  -4.838  -5.968
   71    HD2  HIS  10           HD2      HIS  10   0.701  -1.374  -7.359
   72    HE1  HIS  10           HE1      HIS  10   0.265  -4.882  -4.999
   73    H    CYS  11           H        CYS  11   6.305  -1.982  -5.729
   74    HA   CYS  11           HA       CYS  11   7.953  -0.666  -7.853
   75   1HB   CYS  11          HB1       CYS  11   8.396  -0.584  -4.860
   76   2HB   CYS  11          HB2       CYS  11   9.333   0.268  -6.080
   77   1HN   NH2  12          HN1       NH2  12  10.412  -1.248  -7.478
   78   2HN   NH2  12          HN2       NH2  12  10.691  -2.957  -7.164
  Start of MODEL    4
    1   1H    ACE   1          HA1       ACE   1  10.377   3.021 -11.631
    2   2H    ACE   1          HA2       ACE   1  10.978   3.468 -10.010
    3   3H    ACE   1          HA3       ACE   1  11.486   1.939 -10.762
    4    H    CYS   2           H        CYS   2   8.214   3.333 -10.732
    5    HA   CYS   2           HA       CYS   2   7.268   0.960  -9.281
    6   1HB   CYS   2          HB1       CYS   2   6.594   3.824  -8.589
    7   2HB   CYS   2          HB2       CYS   2   5.816   2.417  -7.875
    8    H    VAL   3           H        VAL   3   4.960   0.578  -9.462
    9    HA   VAL   3           HA       VAL   3   3.835   1.599 -12.006
   10    HB   VAL   3           HB       VAL   3   3.021  -0.655 -12.566
   11   1HG1  VAL   3          HG11      VAL   3   6.036  -0.398 -12.284
   12   2HG1  VAL   3          HG12      VAL   3   5.201  -1.587 -13.301
   13   3HG1  VAL   3          HG13      VAL   3   5.019   0.142 -13.639
   14   1HG2  VAL   3          HG21      VAL   3   4.653  -1.593 -10.178
   15   2HG2  VAL   3          HG22      VAL   3   2.926  -1.862 -10.517
   16   3HG2  VAL   3          HG23      VAL   3   4.146  -2.655 -11.507
   17    H    TRP   4           H        TRP   4   1.818   2.154 -11.999
   18    HA   TRP   4           HA       TRP   4   0.075   1.833  -9.664
   19   1HB   TRP   4          HB1       TRP   4  -0.077   3.339 -12.289
   20   2HB   TRP   4          HB2       TRP   4  -1.486   3.149 -11.248
   21    HD1  TRP   4           HD1      TRP   4   1.411   5.368 -11.714
   22    HE1  TRP   4           HE1      TRP   4   1.755   6.926  -9.693
   23    HE3  TRP   4           HE3      TRP   4  -1.769   3.116  -8.395
   24    HZ2  TRP   4           HZ2      TRP   4   0.853   7.103  -6.962
   25    HZ3  TRP   4           HZ3      TRP   4  -2.031   4.024  -6.096
   26    HH2  TRP   4           HH2      TRP   4  -0.714   5.991  -5.365
   27    H    GLU   5           H        GLU   5  -0.603  -0.185  -9.415
   28    HA   GLU   5           HA       GLU   5  -1.812  -1.647 -11.719
   29   1HB   GLU   5          HB1       GLU   5  -0.063  -2.812 -10.458
   30   2HB   GLU   5          HB2       GLU   5  -1.020  -2.674  -8.971
   31   1HG   GLU   5          HG1       GLU   5  -2.834  -4.006  -9.991
   32   2HG   GLU   5          HG2       GLU   5  -1.979  -4.037 -11.537
   33    H    GLY   6           H        GLY   6  -3.763  -0.884 -11.979
   34   1HA   GLY   6          HA1       GLY   6  -5.940  -0.291 -11.723
   35   2HA   GLY   6          HA2       GLY   6  -6.009  -1.292 -10.269
   36    H    ASN   7           H        ASN   7  -4.913  -0.299  -8.367
   37    HA   ASN   7           HA       ASN   7  -5.062   2.650  -8.176
   38   1HB   ASN   7          HB1       ASN   7  -6.707   2.747  -6.502
   39   2HB   ASN   7          HB2       ASN   7  -7.368   1.651  -7.706
   40   1HD2  ASN   7          HD22      ASN   7  -5.620   1.748  -4.602
   41   2HD2  ASN   7          HD21      ASN   7  -6.373   0.254  -3.991
   42    H    LYS   8           H        LYS   8  -3.161   0.026  -7.545
   43    HA   LYS   8           HA       LYS   8  -1.993   1.100  -4.949
   44   1HB   LYS   8          HB1       LYS   8  -1.955  -1.735  -6.015
   45   2HB   LYS   8          HB2       LYS   8  -1.211  -1.128  -4.544
   46   1HG   LYS   8          HG1       LYS   8  -3.068  -1.673  -3.432
   47   2HG   LYS   8          HG2       LYS   8  -3.875  -0.324  -4.223
   48   1HD   LYS   8          HD1       LYS   8  -4.668  -1.771  -6.021
   49   2HD   LYS   8          HD2       LYS   8  -3.696  -3.129  -5.416
   50   1HE   LYS   8          HE1       LYS   8  -5.045  -3.330  -3.429
   51   2HE   LYS   8          HE2       LYS   8  -5.952  -1.856  -3.829
   52   1HZ   LYS   8          HZ1       LYS   8  -6.714  -2.961  -5.813
   53   2HZ   LYS   8          HZ2       LYS   8  -5.915  -4.340  -5.392
   54   3HZ   LYS   8          HZ3       LYS   8  -7.165  -3.793  -4.463
   55    H    LEU   9           H        LEU   9   0.063   1.560  -4.863
   56    HA   LEU   9           HA       LEU   9   1.642   1.571  -7.354
   57   1HB   LEU   9          HB1       LEU   9   1.288   3.672  -6.070
   58   2HB   LEU   9          HB2       LEU   9   2.131   2.969  -4.694
   59    HG   LEU   9           HG       LEU   9   4.218   2.834  -6.030
   60   1HD1  LEU   9          HD11      LEU   9   2.468   3.988  -8.240
   61   2HD1  LEU   9          HD12      LEU   9   4.231   4.117  -8.256
   62   3HD1  LEU   9          HD13      LEU   9   3.467   2.523  -8.285
   63   1HD2  LEU   9          HD21      LEU   9   2.880   5.571  -6.146
   64   2HD2  LEU   9          HD22      LEU   9   3.749   4.889  -4.752
   65   3HD2  LEU   9          HD23      LEU   9   4.627   5.261  -6.243
   66    H    HIS  10           H        HIS  10   2.697  -0.252  -7.675
   67    HA   HIS  10           HA       HIS  10   4.181  -1.593  -5.426
   68   1HB   HIS  10          HB1       HIS  10   3.447  -2.563  -8.220
   69   2HB   HIS  10          HB2       HIS  10   4.441  -3.456  -7.072
   70    HD1  HIS  10           HD1      HIS  10   3.112  -5.085  -5.555
   71    HD2  HIS  10           HD2      HIS  10   0.804  -1.978  -7.206
   72    HE1  HIS  10           HE1      HIS  10   0.683  -5.530  -4.876
   73    H    CYS  11           H        CYS  11   6.486  -2.312  -6.090
   74    HA   CYS  11           HA       CYS  11   7.750  -0.302  -7.881
   75   1HB   CYS  11          HB1       CYS  11   8.227  -0.703  -4.932
   76   2HB   CYS  11          HB2       CYS  11   9.339   0.182  -5.976
   77   1HN   NH2  12          HN1       NH2  12   9.977  -0.699  -8.443
   78   2HN   NH2  12          HN2       NH2  12  10.557  -2.361  -8.410
  Start of MODEL    5
    1   1H    ACE   1          HA1       ACE   1  11.809   1.918 -10.514
    2   2H    ACE   1          HA2       ACE   1  10.728   2.508 -11.803
    3   3H    ACE   1          HA3       ACE   1  10.999   3.493 -10.341
    4    H    CYS   2           H        CYS   2   8.483   3.200 -10.827
    5    HA   CYS   2           HA       CYS   2   7.412   0.886  -9.353
    6   1HB   CYS   2          HB1       CYS   2   6.793   3.791  -8.720
    7   2HB   CYS   2          HB2       CYS   2   6.091   2.397  -7.911
    8    H    VAL   3           H        VAL   3   5.234   0.456  -9.757
    9    HA   VAL   3           HA       VAL   3   3.932   1.885 -12.035
   10    HB   VAL   3           HB       VAL   3   3.138  -0.362 -12.875
   11   1HG1  VAL   3          HG11      VAL   3   4.821   1.038 -14.024
   12   2HG1  VAL   3          HG12      VAL   3   6.111   0.189 -13.149
   13   3HG1  VAL   3          HG13      VAL   3   5.069  -0.695 -14.286
   14   1HG2  VAL   3          HG21      VAL   3   3.868  -1.746 -10.899
   15   2HG2  VAL   3          HG22      VAL   3   4.456  -2.346 -12.454
   16   3HG2  VAL   3          HG23      VAL   3   5.556  -1.465 -11.376
   17    H    TRP   4           H        TRP   4   1.819   2.047 -12.042
   18    HA   TRP   4           HA       TRP   4   0.288   1.500  -9.587
   19   1HB   TRP   4          HB1       TRP   4  -0.143   3.158 -12.093
   20   2HB   TRP   4          HB2       TRP   4  -1.464   2.786 -11.002
   21    HD1  TRP   4           HD1      TRP   4   1.421   5.139 -11.368
   22    HE1  TRP   4           HE1      TRP   4   1.318   6.885  -9.480
   23    HE3  TRP   4           HE3      TRP   4  -2.086   2.911  -8.388
   24    HZ2  TRP   4           HZ2      TRP   4  -0.096   7.262  -6.996
   25    HZ3  TRP   4           HZ3      TRP   4  -2.807   3.993  -6.261
   26    HH2  TRP   4           HH2      TRP   4  -1.834   6.168  -5.576
   27    H    GLU   5           H        GLU   5  -0.726  -0.426  -9.418
   28    HA   GLU   5           HA       GLU   5  -1.974  -1.613 -11.882
   29   1HB   GLU   5          HB1       GLU   5  -1.117  -2.922  -9.295
   30   2HB   GLU   5          HB2       GLU   5  -2.345  -3.619 -10.364
   31   1HG   GLU   5          HG1       GLU   5  -0.315  -4.662 -10.960
   32   2HG   GLU   5          HG2       GLU   5  -0.727  -3.556 -12.268
   33    H    GLY   6           H        GLY   6  -3.644  -0.175 -11.971
   34   1HA   GLY   6          HA1       GLY   6  -5.873   0.349 -11.755
   35   2HA   GLY   6          HA2       GLY   6  -6.028  -0.990 -10.615
   36    H    ASN   7           H        ASN   7  -5.063  -0.481  -8.401
   37    HA   ASN   7           HA       ASN   7  -6.004   2.236  -7.528
   38   1HB   ASN   7          HB1       ASN   7  -7.350   1.318  -5.835
   39   2HB   ASN   7          HB2       ASN   7  -7.712   0.368  -7.271
   40   1HD2  ASN   7          HD22      ASN   7  -5.683   0.361  -4.285
   41   2HD2  ASN   7          HD21      ASN   7  -5.794  -1.408  -4.121
   42    H    LYS   8           H        LYS   8  -3.294   0.211  -7.415
   43    HA   LYS   8           HA       LYS   8  -2.223   1.837  -5.209
   44   1HB   LYS   8          HB1       LYS   8  -3.290  -0.403  -4.341
   45   2HB   LYS   8          HB2       LYS   8  -1.851  -1.167  -5.023
   46   1HG   LYS   8          HG1       LYS   8  -0.444   0.315  -3.544
   47   2HG   LYS   8          HG2       LYS   8  -1.908   1.104  -2.963
   48   1HD   LYS   8          HD1       LYS   8  -1.050  -0.515  -1.338
   49   2HD   LYS   8          HD2       LYS   8  -2.664  -0.948  -1.889
   50   1HE   LYS   8          HE1       LYS   8  -1.139  -2.901  -1.674
   51   2HE   LYS   8          HE2       LYS   8  -1.802  -2.707  -3.306
   52   1HZ   LYS   8          HZ1       LYS   8   0.880  -1.841  -2.462
   53   2HZ   LYS   8          HZ2       LYS   8   0.537  -3.215  -3.318
   54   3HZ   LYS   8          HZ3       LYS   8   0.254  -1.732  -3.978
   55    H    LEU   9           H        LEU   9   0.074   1.624  -4.947
   56    HA   LEU   9           HA       LEU   9   1.464   1.390  -7.548
   57   1HB   LEU   9          HB1       LEU   9   1.459   3.525  -6.189
   58   2HB   LEU   9          HB2       LEU   9   2.284   2.661  -4.898
   59    HG   LEU   9           HG       LEU   9   4.212   2.243  -6.485
   60   1HD1  LEU   9          HD11      LEU   9   2.521   4.046  -8.273
   61   2HD1  LEU   9          HD12      LEU   9   4.272   3.845  -8.495
   62   3HD1  LEU   9          HD13      LEU   9   3.209   2.455  -8.637
   63   1HD2  LEU   9          HD21      LEU   9   3.444   5.154  -6.011
   64   2HD2  LEU   9          HD22      LEU   9   4.292   4.080  -4.871
   65   3HD2  LEU   9          HD23      LEU   9   5.077   4.547  -6.380
   66    H    HIS  10           H        HIS  10   3.163   0.022  -7.857
   67    HA   HIS  10           HA       HIS  10   4.279  -1.569  -5.574
   68   1HB   HIS  10          HB1       HIS  10   3.639  -2.388  -8.442
   69   2HB   HIS  10          HB2       HIS  10   4.740  -3.292  -7.413
   70    HD1  HIS  10           HD1      HIS  10   3.662  -5.115  -5.955
   71    HD2  HIS  10           HD2      HIS  10   0.980  -2.152  -7.275
   72    HE1  HIS  10           HE1      HIS  10   1.340  -5.822  -5.151
   73    H    CYS  11           H        CYS  11   6.617  -1.933  -5.743
   74    HA   CYS  11           HA       CYS  11   8.034  -0.359  -7.840
   75   1HB   CYS  11          HB1       CYS  11   8.688  -0.413  -4.889
   76   2HB   CYS  11          HB2       CYS  11   9.650   0.363  -6.135
   77   1HN   NH2  12          HN1       NH2  12  10.172  -1.123  -8.379
   78   2HN   NH2  12          HN2       NH2  12  10.605  -2.784  -7.967
  Start of MODEL    6
    1   1H    ACE   1          HA1       ACE   1  11.853   2.831 -10.046
    2   2H    ACE   1          HA2       ACE   1  11.121   2.676 -11.659
    3   3H    ACE   1          HA3       ACE   1  10.732   4.077 -10.627
    4    H    CYS   2           H        CYS   2   8.503   3.612 -10.715
    5    HA   CYS   2           HA       CYS   2   7.535   1.168  -9.349
    6   1HB   CYS   2          HB1       CYS   2   6.586   3.997  -8.779
    7   2HB   CYS   2          HB2       CYS   2   5.992   2.528  -8.018
    8    H    VAL   3           H        VAL   3   5.392   0.595  -9.887
    9    HA   VAL   3           HA       VAL   3   4.087   2.038 -12.137
   10    HB   VAL   3           HB       VAL   3   3.536  -0.051 -13.277
   11   1HG1  VAL   3          HG11      VAL   3   5.472   1.281 -14.024
   12   2HG1  VAL   3          HG12      VAL   3   6.544   0.294 -13.010
   13   3HG1  VAL   3          HG13      VAL   3   5.661  -0.447 -14.358
   14   1HG2  VAL   3          HG21      VAL   3   5.453  -1.406 -11.334
   15   2HG2  VAL   3          HG22      VAL   3   3.704  -1.695 -11.486
   16   3HG2  VAL   3          HG23      VAL   3   4.791  -2.131 -12.811
   17    H    TRP   4           H        TRP   4   1.795   0.950 -12.504
   18    HA   TRP   4           HA       TRP   4   0.473   0.966  -9.823
   19   1HB   TRP   4          HB1       TRP   4  -0.051   2.548 -12.333
   20   2HB   TRP   4          HB2       TRP   4  -1.332   2.243 -11.170
   21    HD1  TRP   4           HD1      TRP   4   1.798   4.295 -11.641
   22    HE1  TRP   4           HE1      TRP   4   2.058   5.967  -9.700
   23    HE3  TRP   4           HE3      TRP   4  -1.951   2.612  -8.592
   24    HZ2  TRP   4           HZ2      TRP   4   0.904   6.407  -7.100
   25    HZ3  TRP   4           HZ3      TRP   4  -2.291   3.623  -6.340
   26    HH2  TRP   4           HH2      TRP   4  -0.872   5.508  -5.590
   27    H    GLU   5           H        GLU   5  -0.953  -0.441  -9.373
   28    HA   GLU   5           HA       GLU   5  -2.307  -2.115 -11.423
   29   1HB   GLU   5          HB1       GLU   5  -0.831  -3.361  -9.891
   30   2HB   GLU   5          HB2       GLU   5  -1.661  -2.679  -8.497
   31   1HG   GLU   5          HG1       GLU   5  -2.408  -4.951  -8.893
   32   2HG   GLU   5          HG2       GLU   5  -3.753  -3.855  -9.183
   33    H    GLY   6           H        GLY   6  -3.629  -0.256 -11.780
   34   1HA   GLY   6          HA1       GLY   6  -5.557   0.956 -11.670
   35   2HA   GLY   6          HA2       GLY   6  -6.164  -0.233 -10.522
   36    H    ASN   7           H        ASN   7  -5.708   0.155  -8.230
   37    HA   ASN   7           HA       ASN   7  -5.323   3.061  -7.515
   38   1HB   ASN   7          HB1       ASN   7  -7.359   1.066  -6.450
   39   2HB   ASN   7          HB2       ASN   7  -6.948   2.556  -5.616
   40   1HD2  ASN   7          HD22      ASN   7  -6.730   3.424  -8.908
   41   2HD2  ASN   7          HD21      ASN   7  -8.410   3.988  -8.966
   42    H    LYS   8           H        LYS   8  -3.669   0.388  -7.487
   43    HA   LYS   8           HA       LYS   8  -2.327   0.861  -4.861
   44   1HB   LYS   8          HB1       LYS   8  -3.625  -1.183  -4.721
   45   2HB   LYS   8          HB2       LYS   8  -3.147  -1.669  -6.342
   46   1HG   LYS   8          HG1       LYS   8  -2.056  -3.072  -4.772
   47   2HG   LYS   8          HG2       LYS   8  -0.859  -2.107  -5.617
   48   1HD   LYS   8          HD1       LYS   8  -0.716  -0.595  -3.592
   49   2HD   LYS   8          HD2       LYS   8  -1.873  -1.659  -2.765
   50   1HE   LYS   8          HE1       LYS   8  -0.366  -3.561  -2.994
   51   2HE   LYS   8          HE2       LYS   8   0.732  -2.622  -4.019
   52   1HZ   LYS   8          HZ1       LYS   8   1.180  -1.206  -2.159
   53   2HZ   LYS   8          HZ2       LYS   8   0.177  -2.093  -1.189
   54   3HZ   LYS   8          HZ3       LYS   8   1.547  -2.773  -1.808
   55    H    LEU   9           H        LEU   9   0.000   0.447  -4.949
   56    HA   LEU   9           HA       LEU   9   1.122   0.405  -7.695
   57   1HB   LEU   9          HB1       LEU   9   1.865   2.419  -7.609
   58   2HB   LEU   9          HB2       LEU   9   1.017   2.703  -6.114
   59    HG   LEU   9           HG       LEU   9   3.898   1.683  -6.194
   60   1HD1  LEU   9          HD11      LEU   9   2.839   4.517  -6.095
   61   2HD1  LEU   9          HD12      LEU   9   4.512   4.035  -5.721
   62   3HD1  LEU   9          HD13      LEU   9   3.861   3.773  -7.347
   63   1HD2  LEU   9          HD21      LEU   9   2.207   2.989  -4.015
   64   2HD2  LEU   9          HD22      LEU   9   2.780   1.306  -4.032
   65   3HD2  LEU   9          HD23      LEU   9   3.942   2.629  -3.893
   66    H    HIS  10           H        HIS  10   3.286  -0.082  -7.908
   67    HA   HIS  10           HA       HIS  10   4.422  -1.972  -5.905
   68   1HB   HIS  10          HB1       HIS  10   3.927  -2.401  -8.877
   69   2HB   HIS  10          HB2       HIS  10   4.939  -3.456  -7.892
   70    HD1  HIS  10           HD1      HIS  10   2.838  -3.687  -5.368
   71    HD2  HIS  10           HD2      HIS  10   2.026  -4.099  -9.478
   72    HE1  HIS  10           HE1      HIS  10   0.800  -5.228  -5.571
   73    H    CYS  11           H        CYS  11   6.520  -1.405  -5.509
   74    HA   CYS  11           HA       CYS  11   7.940   0.262  -7.502
   75   1HB   CYS  11          HB1       CYS  11   8.028   0.247  -4.465
   76   2HB   CYS  11          HB2       CYS  11   9.263   1.038  -5.429
   77   1HN   NH2  12          HN1       NH2  12  10.449   0.164  -7.192
   78   2HN   NH2  12          HN2       NH2  12  11.089  -1.462  -7.006
  Start of MODEL    7
    1   1H    ACE   1          HA1       ACE   1  11.279   3.724  -9.757
    2   2H    ACE   1          HA2       ACE   1  11.445   2.602 -11.126
    3   3H    ACE   1          HA3       ACE   1  10.397   4.026 -11.275
    4    H    CYS   2           H        CYS   2   8.337   3.952 -10.438
    5    HA   CYS   2           HA       CYS   2   7.396   1.422  -9.170
    6   1HB   CYS   2          HB1       CYS   2   6.358   4.257  -8.920
    7   2HB   CYS   2          HB2       CYS   2   5.606   2.839  -8.192
    8    H    VAL   3           H        VAL   3   5.325   0.691  -9.733
    9    HA   VAL   3           HA       VAL   3   4.106   1.696 -12.238
   10    HB   VAL   3           HB       VAL   3   3.639  -0.505 -13.035
   11   1HG1  VAL   3          HG11      VAL   3   5.818   0.447 -13.703
   12   2HG1  VAL   3          HG12      VAL   3   6.604  -0.392 -12.349
   13   3HG1  VAL   3          HG13      VAL   3   5.846  -1.324 -13.649
   14   1HG2  VAL   3          HG21      VAL   3   3.374  -1.776 -10.960
   15   2HG2  VAL   3          HG22      VAL   3   4.532  -2.566 -12.031
   16   3HG2  VAL   3          HG23      VAL   3   5.119  -1.644 -10.631
   17    H    TRP   4           H        TRP   4   1.785   0.809 -12.408
   18    HA   TRP   4           HA       TRP   4   0.424   1.128  -9.746
   19   1HB   TRP   4          HB1       TRP   4   0.053   2.529 -12.379
   20   2HB   TRP   4          HB2       TRP   4  -1.264   2.367 -11.225
   21    HD1  TRP   4           HD1      TRP   4   1.792   4.413 -11.860
   22    HE1  TRP   4           HE1      TRP   4   2.070   6.175 -10.004
   23    HE3  TRP   4           HE3      TRP   4  -1.742   2.708  -8.583
   24    HZ2  TRP   4           HZ2      TRP   4   1.003   6.681  -7.364
   25    HZ3  TRP   4           HZ3      TRP   4  -2.113   3.857  -6.413
   26    HH2  TRP   4           HH2      TRP   4  -0.717   5.809  -5.774
   27    H    GLU   5           H        GLU   5  -0.836  -0.500  -9.234
   28    HA   GLU   5           HA       GLU   5  -2.158  -2.158 -11.325
   29   1HB   GLU   5          HB1       GLU   5  -0.803  -3.360  -9.621
   30   2HB   GLU   5          HB2       GLU   5  -1.855  -2.716  -8.351
   31   1HG   GLU   5          HG1       GLU   5  -2.607  -4.949  -8.905
   32   2HG   GLU   5          HG2       GLU   5  -3.815  -3.825  -9.520
   33    H    GLY   6           H        GLY   6  -3.435  -0.349 -11.822
   34   1HA   GLY   6          HA1       GLY   6  -5.303   0.984 -11.821
   35   2HA   GLY   6          HA2       GLY   6  -6.038  -0.204 -10.742
   36    H    ASN   7           H        ASN   7  -5.710   0.034  -8.491
   37    HA   ASN   7           HA       ASN   7  -5.795   2.895  -7.649
   38   1HB   ASN   7          HB1       ASN   7  -7.745   1.042  -7.485
   39   2HB   ASN   7          HB2       ASN   7  -6.912   0.637  -5.986
   40   1HD2  ASN   7          HD22      ASN   7  -6.214   3.021  -4.860
   41   2HD2  ASN   7          HD21      ASN   7  -7.704   3.989  -4.662
   42    H    LYS   8           H        LYS   8  -3.688   0.289  -7.497
   43    HA   LYS   8           HA       LYS   8  -2.468   1.044  -4.863
   44   1HB   LYS   8          HB1       LYS   8  -2.492  -1.712  -6.161
   45   2HB   LYS   8          HB2       LYS   8  -1.966  -1.300  -4.530
   46   1HG   LYS   8          HG1       LYS   8  -4.297  -0.816  -3.876
   47   2HG   LYS   8          HG2       LYS   8  -4.865  -1.185  -5.510
   48   1HD   LYS   8          HD1       LYS   8  -3.330  -3.218  -3.846
   49   2HD   LYS   8          HD2       LYS   8  -5.089  -3.040  -3.768
   50   1HE   LYS   8          HE1       LYS   8  -5.323  -3.499  -6.138
   51   2HE   LYS   8          HE2       LYS   8  -3.567  -3.632  -6.343
   52   1HZ   LYS   8          HZ1       LYS   8  -5.038  -5.318  -4.462
   53   2HZ   LYS   8          HZ2       LYS   8  -4.888  -5.729  -6.050
   54   3HZ   LYS   8          HZ3       LYS   8  -3.544  -5.570  -5.110
   55    H    LEU   9           H        LEU   9  -0.090   0.697  -4.777
   56    HA   LEU   9           HA       LEU   9   1.229   0.883  -7.455
   57   1HB   LEU   9          HB1       LEU   9   1.361   2.990  -6.771
   58   2HB   LEU   9          HB2       LEU   9   1.306   2.645  -5.062
   59    HG   LEU   9           HG       LEU   9   3.835   2.225  -6.713
   60   1HD1  LEU   9          HD11      LEU   9   3.071   4.579  -6.880
   61   2HD1  LEU   9          HD12      LEU   9   2.966   4.668  -5.108
   62   3HD1  LEU   9          HD13      LEU   9   4.539   4.439  -5.904
   63   1HD2  LEU   9          HD21      LEU   9   3.222   2.435  -3.724
   64   2HD2  LEU   9          HD22      LEU   9   4.094   1.139  -4.567
   65   3HD2  LEU   9          HD23      LEU   9   4.845   2.716  -4.366
   66    H    HIS  10           H        HIS  10   3.212  -0.016  -7.798
   67    HA   HIS  10           HA       HIS  10   4.442  -1.688  -5.655
   68   1HB   HIS  10          HB1       HIS  10   4.150  -2.562  -8.561
   69   2HB   HIS  10          HB2       HIS  10   4.895  -3.469  -7.257
   70    HD1  HIS  10           HD1      HIS  10   3.244  -4.965  -5.788
   71    HD2  HIS  10           HD2      HIS  10   1.446  -2.490  -8.679
   72    HE1  HIS  10           HE1      HIS  10   0.816  -5.750  -6.026
   73    H    CYS  11           H        CYS  11   6.820  -1.740  -5.818
   74    HA   CYS  11           HA       CYS  11   7.977  -0.370  -8.163
   75   1HB   CYS  11          HB1       CYS  11   9.005   0.303  -5.421
   76   2HB   CYS  11          HB2       CYS  11   9.291   1.132  -6.942
   77   1HN   NH2  12          HN1       NH2  12  10.076  -1.129  -8.734
   78   2HN   NH2  12          HN2       NH2  12  10.818  -2.468  -7.862
  Start of MODEL    8
    1   1H    ACE   1          HA1       ACE   1  11.184   3.555  -9.301
    2   2H    ACE   1          HA2       ACE   1  11.872   2.141 -10.149
    3   3H    ACE   1          HA3       ACE   1  10.871   3.308 -11.047
    4    H    CYS   2           H        CYS   2   8.567   3.422 -10.512
    5    HA   CYS   2           HA       CYS   2   7.447   0.955  -9.306
    6   1HB   CYS   2          HB1       CYS   2   6.538   3.772  -8.640
    7   2HB   CYS   2          HB2       CYS   2   5.927   2.280  -7.932
    8    H    VAL   3           H        VAL   3   5.271   0.507  -9.767
    9    HA   VAL   3           HA       VAL   3   4.124   1.777 -12.198
   10    HB   VAL   3           HB       VAL   3   3.538  -0.467 -13.051
   11   1HG1  VAL   3          HG11      VAL   3   5.533   0.808 -13.854
   12   2HG1  VAL   3          HG12      VAL   3   6.543  -0.117 -12.708
   13   3HG1  VAL   3          HG13      VAL   3   5.688  -0.959 -14.028
   14   1HG2  VAL   3          HG21      VAL   3   5.459  -1.575 -10.950
   15   2HG2  VAL   3          HG22      VAL   3   3.713  -1.882 -11.041
   16   3HG2  VAL   3          HG23      VAL   3   4.775  -2.466 -12.319
   17    H    TRP   4           H        TRP   4   1.964   2.107 -12.167
   18    HA   TRP   4           HA       TRP   4   0.423   1.531  -9.771
   19   1HB   TRP   4          HB1       TRP   4  -0.189   2.813 -12.444
   20   2HB   TRP   4          HB2       TRP   4  -1.476   2.374 -11.340
   21    HD1  TRP   4           HD1      TRP   4   1.001   5.084 -11.930
   22    HE1  TRP   4           HE1      TRP   4   0.783   6.895 -10.109
   23    HE3  TRP   4           HE3      TRP   4  -2.068   2.618  -8.665
   24    HZ2  TRP   4           HZ2      TRP   4  -0.587   7.247  -7.601
   25    HZ3  TRP   4           HZ3      TRP   4  -2.783   3.699  -6.540
   26    HH2  TRP   4           HH2      TRP   4  -2.084   6.017  -6.022
   27    H    GLU   5           H        GLU   5  -1.147   0.072  -9.432
   28    HA   GLU   5           HA       GLU   5  -2.082  -1.742 -11.620
   29   1HB   GLU   5          HB1       GLU   5  -0.445  -2.883 -10.140
   30   2HB   GLU   5          HB2       GLU   5  -1.451  -2.484  -8.739
   31   1HG   GLU   5          HG1       GLU   5  -3.342  -3.813  -9.929
   32   2HG   GLU   5          HG2       GLU   5  -2.091  -4.372 -11.044
   33    H    GLY   6           H        GLY   6  -3.871  -0.318 -11.886
   34   1HA   GLY   6          HA1       GLY   6  -6.077   0.267 -11.671
   35   2HA   GLY   6          HA2       GLY   6  -6.219  -0.959 -10.414
   36    H    ASN   7           H        ASN   7  -5.115  -0.255  -8.334
   37    HA   ASN   7           HA       ASN   7  -5.598   2.573  -7.534
   38   1HB   ASN   7          HB1       ASN   7  -7.297   0.214  -6.808
   39   2HB   ASN   7          HB2       ASN   7  -6.820   1.222  -5.462
   40   1HD2  ASN   7          HD22      ASN   7  -7.514   2.519  -8.816
   41   2HD2  ASN   7          HD21      ASN   7  -8.945   3.356  -8.172
   42    H    LYS   8           H        LYS   8  -3.394   0.111  -7.480
   43    HA   LYS   8           HA       LYS   8  -2.124   1.054  -4.923
   44   1HB   LYS   8          HB1       LYS   8  -1.650  -1.691  -6.114
   45   2HB   LYS   8          HB2       LYS   8  -1.265  -1.074  -4.514
   46   1HG   LYS   8          HG1       LYS   8  -3.007  -2.491  -4.046
   47   2HG   LYS   8          HG2       LYS   8  -3.866  -0.952  -4.159
   48   1HD   LYS   8          HD1       LYS   8  -4.642  -1.527  -6.421
   49   2HD   LYS   8          HD2       LYS   8  -3.602  -2.954  -6.465
   50   1HE   LYS   8          HE1       LYS   8  -4.948  -4.039  -4.780
   51   2HE   LYS   8          HE2       LYS   8  -5.856  -2.544  -4.473
   52   1HZ   LYS   8          HZ1       LYS   8  -6.679  -2.651  -6.708
   53   2HZ   LYS   8          HZ2       LYS   8  -5.846  -4.043  -6.998
   54   3HZ   LYS   8          HZ3       LYS   8  -7.071  -4.030  -5.890
   55    H    LEU   9           H        LEU   9   0.159   1.116  -4.930
   56    HA   LEU   9           HA       LEU   9   1.436   1.312  -7.626
   57   1HB   LEU   9          HB1       LEU   9   1.151   3.476  -6.436
   58   2HB   LEU   9          HB2       LEU   9   2.065   2.831  -5.075
   59    HG   LEU   9           HG       LEU   9   4.072   2.587  -6.527
   60   1HD1  LEU   9          HD11      LEU   9   2.177   3.648  -8.658
   61   2HD1  LEU   9          HD12      LEU   9   3.933   3.950  -8.765
   62   3HD1  LEU   9          HD13      LEU   9   3.338   2.287  -8.716
   63   1HD2  LEU   9          HD21      LEU   9   3.721   4.683  -5.265
   64   2HD2  LEU   9          HD22      LEU   9   4.568   4.966  -6.792
   65   3HD2  LEU   9          HD23      LEU   9   2.840   5.365  -6.656
   66    H    HIS  10           H        HIS  10   2.960  -0.186  -8.012
   67    HA   HIS  10           HA       HIS  10   4.199  -1.653  -5.707
   68   1HB   HIS  10          HB1       HIS  10   3.560  -2.500  -8.558
   69   2HB   HIS  10          HB2       HIS  10   4.539  -3.454  -7.446
   70    HD1  HIS  10           HD1      HIS  10   3.200  -4.459  -5.245
   71    HD2  HIS  10           HD2      HIS  10   0.913  -2.512  -8.197
   72    HE1  HIS  10           HE1      HIS  10   0.747  -5.010  -4.757
   73    H    CYS  11           H        CYS  11   6.448  -1.710  -5.573
   74    HA   CYS  11           HA       CYS  11   7.940  -0.129  -7.609
   75   1HB   CYS  11          HB1       CYS  11   8.314  -0.310  -4.614
   76   2HB   CYS  11          HB2       CYS  11   9.420   0.518  -5.727
   77   1HN   NH2  12          HN1       NH2  12   9.633  -1.038  -8.621
   78   2HN   NH2  12          HN2       NH2  12  10.282  -2.613  -8.174
  Start of MODEL    9
    1   1H    ACE   1          HA1       ACE   1  11.276   3.285 -10.206
    2   2H    ACE   1          HA2       ACE   1  11.972   1.652 -10.119
    3   3H    ACE   1          HA3       ACE   1  11.001   2.118 -11.532
    4    H    CYS   2           H        CYS   2   8.738   3.005 -10.851
    5    HA   CYS   2           HA       CYS   2   7.474   0.918  -9.204
    6   1HB   CYS   2          HB1       CYS   2   6.773   3.865  -9.018
    7   2HB   CYS   2          HB2       CYS   2   5.981   2.557  -8.151
    8    H    VAL   3           H        VAL   3   5.255   0.558  -9.690
    9    HA   VAL   3           HA       VAL   3   4.138   1.878 -12.095
   10    HB   VAL   3           HB       VAL   3   3.289  -0.467 -12.787
   11   1HG1  VAL   3          HG11      VAL   3   4.914   1.017 -14.016
   12   2HG1  VAL   3          HG12      VAL   3   6.231   0.110 -13.246
   13   3HG1  VAL   3          HG13      VAL   3   5.079  -0.717 -14.323
   14   1HG2  VAL   3          HG21      VAL   3   4.158  -1.712 -10.785
   15   2HG2  VAL   3          HG22      VAL   3   4.730  -2.359 -12.334
   16   3HG2  VAL   3          HG23      VAL   3   5.813  -1.376 -11.336
   17    H    TRP   4           H        TRP   4   1.944   1.929 -12.266
   18    HA   TRP   4           HA       TRP   4   0.354   1.535  -9.811
   19   1HB   TRP   4          HB1       TRP   4  -0.032   2.995 -12.433
   20   2HB   TRP   4          HB2       TRP   4  -1.403   2.613 -11.410
   21    HD1  TRP   4           HD1      TRP   4   1.318   5.115 -11.767
   22    HE1  TRP   4           HE1      TRP   4   1.166   6.864  -9.886
   23    HE3  TRP   4           HE3      TRP   4  -2.071   2.764  -8.735
   24    HZ2  TRP   4           HZ2      TRP   4  -0.268   7.216  -7.413
   25    HZ3  TRP   4           HZ3      TRP   4  -2.817   3.837  -6.616
   26    HH2  TRP   4           HH2      TRP   4  -1.932   6.056  -5.957
   27    H    GLU   5           H        GLU   5  -1.215   0.059  -9.591
   28    HA   GLU   5           HA       GLU   5  -2.302  -1.374 -11.959
   29   1HB   GLU   5          HB1       GLU   5  -0.473  -2.684 -10.772
   30   2HB   GLU   5          HB2       GLU   5  -1.518  -2.751  -9.363
   31   1HG   GLU   5          HG1       GLU   5  -1.697  -4.806 -10.643
   32   2HG   GLU   5          HG2       GLU   5  -3.238  -3.952 -10.699
   33    H    GLY   6           H        GLY   6  -4.140  -0.139 -11.908
   34   1HA   GLY   6          HA1       GLY   6  -6.361   0.207 -11.491
   35   2HA   GLY   6          HA2       GLY   6  -6.307  -1.075 -10.279
   36    H    ASN   7           H        ASN   7  -5.301  -0.430  -8.182
   37    HA   ASN   7           HA       ASN   7  -5.749   2.431  -7.451
   38   1HB   ASN   7          HB1       ASN   7  -7.151   1.931  -5.590
   39   2HB   ASN   7          HB2       ASN   7  -7.855   1.169  -7.009
   40   1HD2  ASN   7          HD22      ASN   7  -5.665   0.453  -4.247
   41   2HD2  ASN   7          HD21      ASN   7  -6.325  -1.193  -4.024
   42    H    LYS   8           H        LYS   8  -3.406   0.233  -7.579
   43    HA   LYS   8           HA       LYS   8  -2.130   1.209  -5.065
   44   1HB   LYS   8          HB1       LYS   8  -3.115  -1.020  -4.718
   45   2HB   LYS   8          HB2       LYS   8  -2.203  -1.671  -6.078
   46   1HG   LYS   8          HG1       LYS   8  -0.180  -1.635  -4.945
   47   2HG   LYS   8          HG2       LYS   8  -0.644  -0.312  -3.873
   48   1HD   LYS   8          HD1       LYS   8  -1.896  -3.076  -3.663
   49   2HD   LYS   8          HD2       LYS   8  -0.432  -2.593  -2.781
   50   1HE   LYS   8          HE1       LYS   8  -1.582  -0.768  -1.685
   51   2HE   LYS   8          HE2       LYS   8  -3.055  -1.051  -2.625
   52   1HZ   LYS   8          HZ1       LYS   8  -1.902  -3.025  -0.792
   53   2HZ   LYS   8          HZ2       LYS   8  -3.075  -1.946  -0.368
   54   3HZ   LYS   8          HZ3       LYS   8  -3.380  -3.076  -1.527
   55    H    LEU   9           H        LEU   9   0.104   1.256  -5.053
   56    HA   LEU   9           HA       LEU   9   1.498   1.274  -7.681
   57   1HB   LEU   9          HB1       LEU   9   1.342   3.442  -6.333
   58   2HB   LEU   9          HB2       LEU   9   2.252   2.629  -5.062
   59    HG   LEU   9           HG       LEU   9   4.087   2.245  -6.876
   60   1HD1  LEU   9          HD11      LEU   9   2.652   2.882  -8.832
   61   2HD1  LEU   9          HD12      LEU   9   2.520   4.519  -8.181
   62   3HD1  LEU   9          HD13      LEU   9   4.095   3.898  -8.708
   63   1HD2  LEU   9          HD21      LEU   9   3.411   5.033  -5.858
   64   2HD2  LEU   9          HD22      LEU   9   4.383   3.796  -5.029
   65   3HD2  LEU   9          HD23      LEU   9   4.989   4.540  -6.515
   66    H    HIS  10           H        HIS  10   3.230  -0.080  -7.923
   67    HA   HIS  10           HA       HIS  10   4.361  -1.497  -5.532
   68   1HB   HIS  10          HB1       HIS  10   3.936  -2.640  -8.321
   69   2HB   HIS  10          HB2       HIS  10   4.659  -3.477  -6.955
   70    HD1  HIS  10           HD1      HIS  10   2.890  -4.265  -4.988
   71    HD2  HIS  10           HD2      HIS  10   1.280  -2.556  -8.482
   72    HE1  HIS  10           HE1      HIS  10   0.398  -4.861  -5.022
   73    H    CYS  11           H        CYS  11   6.647  -1.652  -5.509
   74    HA   CYS  11           HA       CYS  11   8.148  -0.377  -7.741
   75   1HB   CYS  11          HB1       CYS  11   8.667   0.117  -4.798
   76   2HB   CYS  11          HB2       CYS  11   9.470   0.883  -6.158
   77   1HN   NH2  12          HN1       NH2  12  10.607  -0.667  -7.413
   78   2HN   NH2  12          HN2       NH2  12  11.104  -2.260  -6.839
  Start of MODEL   10
    1   1H    ACE   1          HA1       ACE   1  11.168   2.915 -10.952
    2   2H    ACE   1          HA2       ACE   1  10.612   4.127  -9.766
    3   3H    ACE   1          HA3       ACE   1  11.693   2.817  -9.257
    4    H    CYS   2           H        CYS   2   8.429   3.491 -10.542
    5    HA   CYS   2           HA       CYS   2   7.423   0.963  -9.406
    6   1HB   CYS   2          HB1       CYS   2   6.208   3.647  -8.716
    7   2HB   CYS   2          HB2       CYS   2   5.813   2.091  -8.010
    8    H    VAL   3           H        VAL   3   5.222   0.462  -9.903
    9    HA   VAL   3           HA       VAL   3   4.001   1.989 -12.118
   10    HB   VAL   3           HB       VAL   3   3.022  -0.135 -13.014
   11   1HG1  VAL   3          HG11      VAL   3   4.778   1.047 -14.199
   12   2HG1  VAL   3          HG12      VAL   3   6.029   0.198 -13.267
   13   3HG1  VAL   3          HG13      VAL   3   4.977  -0.704 -14.381
   14   1HG2  VAL   3          HG21      VAL   3   3.720  -1.582 -10.970
   15   2HG2  VAL   3          HG22      VAL   3   3.855  -2.257 -12.599
   16   3HG2  VAL   3          HG23      VAL   3   5.306  -1.670 -11.767
   17    H    TRP   4           H        TRP   4   1.688   1.741 -12.271
   18    HA   TRP   4           HA       TRP   4   0.314   1.456  -9.650
   19   1HB   TRP   4          HB1       TRP   4  -0.289   2.886 -12.261
   20   2HB   TRP   4          HB2       TRP   4  -1.546   2.574 -11.077
   21    HD1  TRP   4           HD1      TRP   4   1.021   5.092 -11.911
   22    HE1  TRP   4           HE1      TRP   4   1.209   6.860 -10.055
   23    HE3  TRP   4           HE3      TRP   4  -1.761   2.784  -8.293
   24    HZ2  TRP   4           HZ2      TRP   4   0.429   7.146  -7.299
   25    HZ3  TRP   4           HZ3      TRP   4  -2.055   3.856  -6.063
   26    HH2  TRP   4           HH2      TRP   4  -0.901   5.981  -5.534
   27    H    GLU   5           H        GLU   5  -0.996  -0.225  -9.275
   28    HA   GLU   5           HA       GLU   5  -1.960  -1.902 -11.551
   29   1HB   GLU   5          HB1       GLU   5  -0.313  -2.972  -9.983
   30   2HB   GLU   5          HB2       GLU   5  -1.520  -2.835  -8.696
   31   1HG   GLU   5          HG1       GLU   5  -3.108  -4.162 -10.148
   32   2HG   GLU   5          HG2       GLU   5  -1.811  -4.354 -11.333
   33    H    GLY   6           H        GLY   6  -3.651  -0.467 -11.890
   34   1HA   GLY   6          HA1       GLY   6  -5.834   0.243 -11.774
   35   2HA   GLY   6          HA2       GLY   6  -6.118  -0.853 -10.419
   36    H    ASN   7           H        ASN   7  -5.137  -0.111  -8.301
   37    HA   ASN   7           HA       ASN   7  -4.658   2.771  -8.075
   38   1HB   ASN   7          HB1       ASN   7  -7.293   2.011  -7.757
   39   2HB   ASN   7          HB2       ASN   7  -6.725   1.933  -6.088
   40   1HD2  ASN   7          HD22      ASN   7  -6.131   4.071  -8.948
   41   2HD2  ASN   7          HD21      ASN   7  -6.461   5.551  -8.016
   42    H    LYS   8           H        LYS   8  -3.418  -0.033  -7.346
   43    HA   LYS   8           HA       LYS   8  -2.168   0.923  -4.763
   44   1HB   LYS   8          HB1       LYS   8  -3.372  -1.386  -4.882
   45   2HB   LYS   8          HB2       LYS   8  -2.051  -1.878  -5.932
   46   1HG   LYS   8          HG1       LYS   8  -1.775  -2.522  -3.542
   47   2HG   LYS   8          HG2       LYS   8  -0.428  -1.582  -4.169
   48   1HD   LYS   8          HD1       LYS   8  -1.059  -0.966  -1.850
   49   2HD   LYS   8          HD2       LYS   8  -1.169   0.403  -2.949
   50   1HE   LYS   8          HE1       LYS   8  -3.638   0.059  -3.109
   51   2HE   LYS   8          HE2       LYS   8  -3.502  -1.313  -1.991
   52   1HZ   LYS   8          HZ1       LYS   8  -2.604   0.232  -0.368
   53   2HZ   LYS   8          HZ2       LYS   8  -2.839   1.490  -1.409
   54   3HZ   LYS   8          HZ3       LYS   8  -4.132   0.646  -0.832
   55    H    LEU   9           H        LEU   9  -0.032   1.336  -4.774
   56    HA   LEU   9           HA       LEU   9   1.352   1.345  -7.391
   57   1HB   LEU   9          HB1       LEU   9   1.366   3.334  -5.727
   58   2HB   LEU   9          HB2       LEU   9   2.398   2.320  -4.715
   59    HG   LEU   9           HG       LEU   9   3.944   2.128  -6.808
   60   1HD1  LEU   9          HD11      LEU   9   2.281   3.065  -8.450
   61   2HD1  LEU   9          HD12      LEU   9   2.396   4.621  -7.607
   62   3HD1  LEU   9          HD13      LEU   9   3.812   3.946  -8.431
   63   1HD2  LEU   9          HD21      LEU   9   3.580   4.754  -5.322
   64   2HD2  LEU   9          HD22      LEU   9   4.643   3.394  -4.895
   65   3HD2  LEU   9          HD23      LEU   9   4.986   4.360  -6.335
   66    H    HIS  10           H        HIS  10   3.082   0.068  -7.844
   67    HA   HIS  10           HA       HIS  10   4.187  -1.773  -5.764
   68   1HB   HIS  10          HB1       HIS  10   3.273  -2.324  -8.615
   69   2HB   HIS  10          HB2       HIS  10   4.354  -3.408  -7.737
   70    HD1  HIS  10           HD1      HIS  10   3.231  -4.933  -5.848
   71    HD2  HIS  10           HD2      HIS  10   0.674  -2.156  -7.708
   72    HE1  HIS  10           HE1      HIS  10   0.857  -5.478  -5.062
   73    H    CYS  11           H        CYS  11   6.417  -1.696  -5.672
   74    HA   CYS  11           HA       CYS  11   7.818  -0.071  -7.750
   75   1HB   CYS  11          HB1       CYS  11   8.281  -0.198  -4.765
   76   2HB   CYS  11          HB2       CYS  11   9.287   0.685  -5.907
   77   1HN   NH2  12          HN1       NH2  12  10.013  -0.530  -8.194
   78   2HN   NH2  12          HN2       NH2  12  10.652  -2.148  -7.891
  Start of MODEL   11
    1   1H    ACE   1          HA1       ACE   1  10.964   2.325 -11.285
    2   2H    ACE   1          HA2       ACE   1  10.809   3.808 -10.299
    3   3H    ACE   1          HA3       ACE   1  11.748   2.428  -9.695
    4    H    CYS   2           H        CYS   2   8.456   3.387 -10.705
    5    HA   CYS   2           HA       CYS   2   7.292   1.151  -9.226
    6   1HB   CYS   2          HB1       CYS   2   6.495   4.025  -8.693
    7   2HB   CYS   2          HB2       CYS   2   5.752   2.600  -7.985
    8    H    VAL   3           H        VAL   3   5.346   0.462  -9.995
    9    HA   VAL   3           HA       VAL   3   3.959   1.970 -12.168
   10    HB   VAL   3           HB       VAL   3   3.360  -0.330 -13.130
   11   1HG1  VAL   3          HG11      VAL   3   6.169   0.767 -13.488
   12   2HG1  VAL   3          HG12      VAL   3   5.340  -0.356 -14.590
   13   3HG1  VAL   3          HG13      VAL   3   4.698   1.274 -14.348
   14   1HG2  VAL   3          HG21      VAL   3   4.369  -1.708 -11.276
   15   2HG2  VAL   3          HG22      VAL   3   4.912  -2.145 -12.904
   16   3HG2  VAL   3          HG23      VAL   3   5.977  -1.204 -11.844
   17    H    TRP   4           H        TRP   4   1.755   1.857 -12.187
   18    HA   TRP   4           HA       TRP   4   0.447   1.126  -9.674
   19   1HB   TRP   4          HB1       TRP   4  -0.465   2.485 -12.233
   20   2HB   TRP   4          HB2       TRP   4  -1.562   2.083 -10.928
   21    HD1  TRP   4           HD1      TRP   4   1.206   4.546 -11.794
   22    HE1  TRP   4           HE1      TRP   4   1.141   6.499 -10.125
   23    HE3  TRP   4           HE3      TRP   4  -2.197   2.674  -8.469
   24    HZ2  TRP   4           HZ2      TRP   4  -0.192   7.156  -7.654
   25    HZ3  TRP   4           HZ3      TRP   4  -2.798   3.953  -6.425
   26    HH2  TRP   4           HH2      TRP   4  -1.819   6.195  -6.019
   27    H    GLU   5           H        GLU   5  -0.949  -0.467  -9.305
   28    HA   GLU   5           HA       GLU   5  -1.619  -2.491 -11.380
   29   1HB   GLU   5          HB1       GLU   5  -0.654  -3.056  -9.097
   30   2HB   GLU   5          HB2       GLU   5  -2.141  -2.457  -8.378
   31   1HG   GLU   5          HG1       GLU   5  -2.285  -4.784  -8.349
   32   2HG   GLU   5          HG2       GLU   5  -3.349  -4.334  -9.662
   33    H    GLY   6           H        GLY   6  -2.795   0.377 -10.422
   34   1HA   GLY   6          HA1       GLY   6  -4.946   1.011 -11.598
   35   2HA   GLY   6          HA2       GLY   6  -5.719  -0.271 -10.649
   36    H    ASN   7           H        ASN   7  -5.872  -0.030  -8.346
   37    HA   ASN   7           HA       ASN   7  -5.921   2.766  -7.367
   38   1HB   ASN   7          HB1       ASN   7  -7.344   1.880  -5.652
   39   2HB   ASN   7          HB2       ASN   7  -7.865   1.124  -7.159
   40   1HD2  ASN   7          HD22      ASN   7  -6.715   0.529  -3.944
   41   2HD2  ASN   7          HD21      ASN   7  -6.521  -1.215  -4.178
   42    H    LYS   8           H        LYS   8  -3.595   0.489  -7.507
   43    HA   LYS   8           HA       LYS   8  -2.324   1.040  -4.866
   44   1HB   LYS   8          HB1       LYS   8  -3.534  -1.075  -4.744
   45   2HB   LYS   8          HB2       LYS   8  -2.852  -1.621  -6.276
   46   1HG   LYS   8          HG1       LYS   8  -0.611  -1.764  -5.287
   47   2HG   LYS   8          HG2       LYS   8  -1.223  -1.083  -3.762
   48   1HD   LYS   8          HD1       LYS   8  -2.730  -3.053  -3.516
   49   2HD   LYS   8          HD2       LYS   8  -2.060  -3.745  -5.014
   50   1HE   LYS   8          HE1       LYS   8   0.120  -3.963  -4.056
   51   2HE   LYS   8          HE2       LYS   8  -0.298  -2.928  -2.679
   52   1HZ   LYS   8          HZ1       LYS   8  -1.463  -5.570  -3.197
   53   2HZ   LYS   8          HZ2       LYS   8  -0.276  -5.242  -2.097
   54   3HZ   LYS   8          HZ3       LYS   8  -1.779  -4.595  -1.906
   55    H    LEU   9           H        LEU   9  -0.070   1.090  -4.931
   56    HA   LEU   9           HA       LEU   9   1.208   1.144  -7.622
   57   1HB   LEU   9          HB1       LEU   9   1.152   3.218  -6.122
   58   2HB   LEU   9          HB2       LEU   9   2.167   2.326  -4.989
   59    HG   LEU   9           HG       LEU   9   3.915   2.113  -6.803
   60   1HD1  LEU   9          HD11      LEU   9   1.913   3.849  -8.285
   61   2HD1  LEU   9          HD12      LEU   9   3.636   3.850  -8.706
   62   3HD1  LEU   9          HD13      LEU   9   2.698   2.364  -8.830
   63   1HD2  LEU   9          HD21      LEU   9   3.046   4.944  -6.104
   64   2HD2  LEU   9          HD22      LEU   9   4.056   3.872  -5.101
   65   3HD2  LEU   9          HD23      LEU   9   4.662   4.452  -6.656
   66    H    HIS  10           H        HIS  10   3.061  -0.084  -8.043
   67    HA   HIS  10           HA       HIS  10   4.244  -1.684  -5.812
   68   1HB   HIS  10          HB1       HIS  10   3.835  -2.498  -8.724
   69   2HB   HIS  10          HB2       HIS  10   4.815  -3.380  -7.553
   70    HD1  HIS  10           HD1      HIS  10   3.534  -5.070  -6.023
   71    HD2  HIS  10           HD2      HIS  10   1.113  -2.294  -8.045
   72    HE1  HIS  10           HE1      HIS  10   1.106  -5.747  -5.560
   73    H    CYS  11           H        CYS  11   6.497  -1.788  -5.805
   74    HA   CYS  11           HA       CYS  11   7.939  -0.043  -7.739
   75   1HB   CYS  11          HB1       CYS  11   8.227  -0.161  -4.731
   76   2HB   CYS  11          HB2       CYS  11   9.268   0.765  -5.808
   77   1HN   NH2  12          HN1       NH2  12  10.207  -0.492  -8.001
   78   2HN   NH2  12          HN2       NH2  12  10.798  -2.126  -7.669
  Start of MODEL   12
    1   1H    ACE   1          HA1       ACE   1  11.771   2.267 -10.060
    2   2H    ACE   1          HA2       ACE   1  10.795   2.460 -11.527
    3   3H    ACE   1          HA3       ACE   1  10.843   3.762 -10.316
    4    H    CYS   2           H        CYS   2   8.444   3.405 -10.652
    5    HA   CYS   2           HA       CYS   2   7.356   1.080  -9.244
    6   1HB   CYS   2          HB1       CYS   2   6.609   3.936  -8.571
    7   2HB   CYS   2          HB2       CYS   2   5.821   2.496  -7.936
    8    H    VAL   3           H        VAL   3   5.319   0.509  -9.925
    9    HA   VAL   3           HA       VAL   3   4.059   2.062 -12.147
   10    HB   VAL   3           HB       VAL   3   3.168  -0.018 -13.098
   11   1HG1  VAL   3          HG11      VAL   3   6.199   0.159 -13.025
   12   2HG1  VAL   3          HG12      VAL   3   5.260  -0.800 -14.186
   13   3HG1  VAL   3          HG13      VAL   3   5.087   0.961 -14.154
   14   1HG2  VAL   3          HG21      VAL   3   3.288  -1.548 -11.192
   15   2HG2  VAL   3          HG22      VAL   3   4.140  -2.206 -12.588
   16   3HG2  VAL   3          HG23      VAL   3   5.067  -1.510 -11.245
   17    H    TRP   4           H        TRP   4   1.695   1.635 -12.282
   18    HA   TRP   4           HA       TRP   4   0.462   1.386  -9.555
   19   1HB   TRP   4          HB1       TRP   4  -0.295   2.908 -12.059
   20   2HB   TRP   4          HB2       TRP   4  -1.464   2.514 -10.809
   21    HD1  TRP   4           HD1      TRP   4   1.298   4.936 -11.561
   22    HE1  TRP   4           HE1      TRP   4   1.447   6.687  -9.681
   23    HE3  TRP   4           HE3      TRP   4  -1.774   2.708  -8.149
   24    HZ2  TRP   4           HZ2      TRP   4   0.294   7.109  -7.066
   25    HZ3  TRP   4           HZ3      TRP   4  -2.282   3.832  -5.980
   26    HH2  TRP   4           HH2      TRP   4  -1.259   6.022  -5.439
   27    H    GLU   5           H        GLU   5  -0.680  -0.397  -9.168
   28    HA   GLU   5           HA       GLU   5  -1.845  -1.908 -11.449
   29   1HB   GLU   5          HB1       GLU   5  -0.333  -3.265 -10.112
   30   2HB   GLU   5          HB2       GLU   5  -1.244  -2.873  -8.644
   31   1HG   GLU   5          HG1       GLU   5  -1.809  -5.110  -9.549
   32   2HG   GLU   5          HG2       GLU   5  -3.209  -4.044  -9.476
   33    H    GLY   6           H        GLY   6  -3.526  -0.648 -11.797
   34   1HA   GLY   6          HA1       GLY   6  -5.726  -0.049 -11.743
   35   2HA   GLY   6          HA2       GLY   6  -5.939  -1.102 -10.338
   36    H    ASN   7           H        ASN   7  -5.136  -0.184  -8.273
   37    HA   ASN   7           HA       ASN   7  -5.288   2.775  -8.028
   38   1HB   ASN   7          HB1       ASN   7  -7.052   2.774  -6.413
   39   2HB   ASN   7          HB2       ASN   7  -7.616   1.908  -7.835
   40   1HD2  ASN   7          HD22      ASN   7  -6.030   1.265  -4.665
   41   2HD2  ASN   7          HD21      ASN   7  -7.009  -0.202  -4.370
   42    H    LYS   8           H        LYS   8  -3.367   0.291  -7.466
   43    HA   LYS   8           HA       LYS   8  -2.210   1.333  -4.890
   44   1HB   LYS   8          HB1       LYS   8  -3.486  -0.685  -4.434
   45   2HB   LYS   8          HB2       LYS   8  -2.712  -1.545  -5.768
   46   1HG   LYS   8          HG1       LYS   8  -0.598  -1.606  -4.679
   47   2HG   LYS   8          HG2       LYS   8  -1.068  -0.388  -3.485
   48   1HD   LYS   8          HD1       LYS   8  -2.396  -3.132  -3.655
   49   2HD   LYS   8          HD2       LYS   8  -0.979  -2.774  -2.647
   50   1HE   LYS   8          HE1       LYS   8  -2.303  -0.847  -1.643
   51   2HE   LYS   8          HE2       LYS   8  -3.740  -1.503  -2.447
   52   1HZ   LYS   8          HZ1       LYS   8  -2.053  -3.013  -0.581
   53   2HZ   LYS   8          HZ2       LYS   8  -3.424  -2.210  -0.143
   54   3HZ   LYS   8          HZ3       LYS   8  -3.513  -3.475  -1.197
   55    H    LEU   9           H        LEU   9  -0.087   1.634  -4.896
   56    HA   LEU   9           HA       LEU   9   1.388   1.432  -7.409
   57   1HB   LEU   9          HB1       LEU   9   1.398   3.409  -5.831
   58   2HB   LEU   9          HB2       LEU   9   2.177   2.390  -4.635
   59    HG   LEU   9           HG       LEU   9   3.970   2.095  -6.673
   60   1HD1  LEU   9          HD11      LEU   9   2.761   4.873  -7.039
   61   2HD1  LEU   9          HD12      LEU   9   4.305   4.342  -7.718
   62   3HD1  LEU   9          HD13      LEU   9   2.802   3.566  -8.246
   63   1HD2  LEU   9          HD21      LEU   9   3.792   4.355  -4.644
   64   2HD2  LEU   9          HD22      LEU   9   4.560   2.764  -4.440
   65   3HD2  LEU   9          HD23      LEU   9   5.257   3.940  -5.562
   66    H    HIS  10           H        HIS  10   2.964   0.048  -7.920
   67    HA   HIS  10           HA       HIS  10   4.075  -1.905  -5.941
   68   1HB   HIS  10          HB1       HIS  10   3.419  -2.183  -8.906
   69   2HB   HIS  10          HB2       HIS  10   4.595  -3.218  -8.111
   70    HD1  HIS  10           HD1      HIS  10   3.641  -5.375  -7.083
   71    HD2  HIS  10           HD2      HIS  10   0.806  -2.335  -7.733
   72    HE1  HIS  10           HE1      HIS  10   1.348  -6.398  -6.587
   73    H    CYS  11           H        CYS  11   6.386  -2.134  -6.052
   74    HA   CYS  11           HA       CYS  11   7.836  -0.248  -7.847
   75   1HB   CYS  11          HB1       CYS  11   8.174  -0.568  -4.862
   76   2HB   CYS  11          HB2       CYS  11   9.266   0.347  -5.898
   77   1HN   NH2  12          HN1       NH2  12  10.135  -0.693  -8.099
   78   2HN   NH2  12          HN2       NH2  12  10.665  -2.370  -7.951
  Start of MODEL   13
    1   1H    ACE   1          HA1       ACE   1  11.982   2.181  -9.641
    2   2H    ACE   1          HA2       ACE   1  11.588   1.888 -11.350
    3   3H    ACE   1          HA3       ACE   1  11.091   3.407 -10.558
    4    H    CYS   2           H        CYS   2   8.881   3.192 -10.796
    5    HA   CYS   2           HA       CYS   2   7.570   0.998  -9.291
    6   1HB   CYS   2          HB1       CYS   2   6.965   3.955  -9.103
    7   2HB   CYS   2          HB2       CYS   2   6.135   2.687  -8.216
    8    H    VAL   3           H        VAL   3   5.329   0.846  -9.546
    9    HA   VAL   3           HA       VAL   3   4.159   1.614 -12.170
   10    HB   VAL   3           HB       VAL   3   3.234  -0.704 -12.313
   11   1HG1  VAL   3          HG11      VAL   3   6.272  -0.514 -12.318
   12   2HG1  VAL   3          HG12      VAL   3   5.332  -1.828 -13.042
   13   3HG1  VAL   3          HG13      VAL   3   5.167  -0.175 -13.664
   14   1HG2  VAL   3          HG21      VAL   3   3.542  -1.275  -9.846
   15   2HG2  VAL   3          HG22      VAL   3   4.034  -2.522 -10.997
   16   3HG2  VAL   3          HG23      VAL   3   5.265  -1.524 -10.203
   17    H    TRP   4           H        TRP   4   1.751   0.921 -12.119
   18    HA   TRP   4           HA       TRP   4   0.439   1.044  -9.492
   19   1HB   TRP   4          HB1       TRP   4  -0.126   2.893 -11.839
   20   2HB   TRP   4          HB2       TRP   4  -1.310   2.536 -10.597
   21    HD1  TRP   4           HD1      TRP   4   1.925   4.473 -11.113
   22    HE1  TRP   4           HE1      TRP   4   2.181   6.202  -9.222
   23    HE3  TRP   4           HE3      TRP   4  -1.914   2.952  -8.103
   24    HZ2  TRP   4           HZ2      TRP   4   0.909   6.810  -6.701
   25    HZ3  TRP   4           HZ3      TRP   4  -2.368   4.108  -5.951
   26    HH2  TRP   4           HH2      TRP   4  -0.939   6.009  -5.227
   27    H    GLU   5           H        GLU   5  -1.296  -0.284  -9.438
   28    HA   GLU   5           HA       GLU   5  -2.323  -1.480 -11.985
   29   1HB   GLU   5          HB1       GLU   5  -2.633  -3.612 -10.629
   30   2HB   GLU   5          HB2       GLU   5  -1.042  -3.230 -11.269
   31   1HG   GLU   5          HG1       GLU   5  -0.249  -2.496  -9.078
   32   2HG   GLU   5          HG2       GLU   5  -1.863  -2.705  -8.385
   33    H    GLY   6           H        GLY   6  -3.959   0.026 -11.977
   34   1HA   GLY   6          HA1       GLY   6  -6.192   0.538 -11.755
   35   2HA   GLY   6          HA2       GLY   6  -6.380  -0.812 -10.632
   36    H    ASN   7           H        ASN   7  -5.300  -0.391  -8.440
   37    HA   ASN   7           HA       ASN   7  -5.895   2.401  -7.504
   38   1HB   ASN   7          HB1       ASN   7  -7.365   1.616  -5.814
   39   2HB   ASN   7          HB2       ASN   7  -7.879   0.866  -7.318
   40   1HD2  ASN   7          HD22      ASN   7  -6.278   0.293  -4.189
   41   2HD2  ASN   7          HD21      ASN   7  -6.554  -1.459  -4.273
   42    H    LYS   8           H        LYS   8  -3.445   0.145  -7.497
   43    HA   LYS   8           HA       LYS   8  -2.252   1.443  -5.114
   44   1HB   LYS   8          HB1       LYS   8  -1.509  -0.671  -4.157
   45   2HB   LYS   8          HB2       LYS   8  -3.267  -0.588  -4.252
   46   1HG   LYS   8          HG1       LYS   8  -3.059  -1.989  -6.429
   47   2HG   LYS   8          HG2       LYS   8  -1.364  -2.219  -5.963
   48   1HD   LYS   8          HD1       LYS   8  -2.393  -3.011  -3.657
   49   2HD   LYS   8          HD2       LYS   8  -3.890  -3.190  -4.600
   50   1HE   LYS   8          HE1       LYS   8  -2.747  -4.673  -6.178
   51   2HE   LYS   8          HE2       LYS   8  -1.207  -4.442  -5.326
   52   1HZ   LYS   8          HZ1       LYS   8  -3.601  -5.610  -4.101
   53   2HZ   LYS   8          HZ2       LYS   8  -2.380  -6.491  -4.773
   54   3HZ   LYS   8          HZ3       LYS   8  -2.082  -5.542  -3.458
   55    H    LEU   9           H        LEU   9  -0.026   1.527  -5.018
   56    HA   LEU   9           HA       LEU   9   1.402   1.115  -7.570
   57   1HB   LEU   9          HB1       LEU   9   1.626   3.300  -7.114
   58   2HB   LEU   9          HB2       LEU   9   1.560   3.142  -5.375
   59    HG   LEU   9           HG       LEU   9   4.061   2.176  -6.779
   60   1HD1  LEU   9          HD11      LEU   9   3.279   5.076  -6.527
   61   2HD1  LEU   9          HD12      LEU   9   4.965   4.516  -6.637
   62   3HD1  LEU   9          HD13      LEU   9   3.838   4.175  -7.960
   63   1HD2  LEU   9          HD21      LEU   9   3.703   2.061  -4.254
   64   2HD2  LEU   9          HD22      LEU   9   5.131   2.964  -4.773
   65   3HD2  LEU   9          HD23      LEU   9   3.671   3.834  -4.257
   66    H    HIS  10           H        HIS  10   3.384   0.220  -7.683
   67    HA   HIS  10           HA       HIS  10   4.518  -1.140  -5.330
   68   1HB   HIS  10          HB1       HIS  10   3.552  -2.532  -7.846
   69   2HB   HIS  10          HB2       HIS  10   4.879  -3.202  -6.894
   70    HD1  HIS  10           HD1      HIS  10   4.301  -4.044  -4.417
   71    HD2  HIS  10           HD2      HIS  10   1.084  -2.464  -6.619
   72    HE1  HIS  10           HE1      HIS  10   2.188  -4.489  -3.046
   73    H    CYS  11           H        CYS  11   6.848  -1.765  -5.707
   74    HA   CYS  11           HA       CYS  11   8.093  -0.474  -8.060
   75   1HB   CYS  11          HB1       CYS  11   9.121  -0.085  -5.244
   76   2HB   CYS  11          HB2       CYS  11   9.732   0.669  -6.709
   77   1HN   NH2  12          HN1       NH2  12  10.214  -1.224  -8.590
   78   2HN   NH2  12          HN2       NH2  12  10.714  -2.819  -8.015
  Start of MODEL   14
    1   1H    ACE   1          HA1       ACE   1  11.816   2.228 -10.152
    2   2H    ACE   1          HA2       ACE   1  10.871   3.530 -10.917
    3   3H    ACE   1          HA3       ACE   1  11.277   3.609  -9.178
    4    H    CYS   2           H        CYS   2   8.608   3.701 -10.389
    5    HA   CYS   2           HA       CYS   2   7.415   1.279  -9.166
    6   1HB   CYS   2          HB1       CYS   2   6.647   4.156  -8.673
    7   2HB   CYS   2          HB2       CYS   2   5.787   2.755  -8.029
    8    H    VAL   3           H        VAL   3   5.520   0.559  -9.852
    9    HA   VAL   3           HA       VAL   3   4.331   1.765 -12.263
   10    HB   VAL   3           HB       VAL   3   4.329  -1.207 -11.571
   11   1HG1  VAL   3          HG11      VAL   3   3.568   0.305 -14.117
   12   2HG1  VAL   3          HG12      VAL   3   3.823  -1.445 -14.066
   13   3HG1  VAL   3          HG13      VAL   3   2.519  -0.755 -13.128
   14   1HG2  VAL   3          HG21      VAL   3   6.661  -0.563 -12.064
   15   2HG2  VAL   3          HG22      VAL   3   5.992  -1.590 -13.310
   16   3HG2  VAL   3          HG23      VAL   3   6.135   0.159 -13.605
   17    H    TRP   4           H        TRP   4   1.844   0.802 -12.344
   18    HA   TRP   4           HA       TRP   4   0.538   0.982  -9.645
   19   1HB   TRP   4          HB1       TRP   4  -0.028   2.680 -12.083
   20   2HB   TRP   4          HB2       TRP   4  -1.236   2.352 -10.851
   21    HD1  TRP   4           HD1      TRP   4   2.046   4.230 -11.329
   22    HE1  TRP   4           HE1      TRP   4   2.257   6.020  -9.491
   23    HE3  TRP   4           HE3      TRP   4  -1.888   2.829  -8.367
   24    HZ2  TRP   4           HZ2      TRP   4   0.937   6.709  -7.026
   25    HZ3  TRP   4           HZ3      TRP   4  -2.350   4.036  -6.237
   26    HH2  TRP   4           HH2      TRP   4  -0.955   5.978  -5.572
   27    H    GLU   5           H        GLU   5  -0.932  -0.396  -9.276
   28    HA   GLU   5           HA       GLU   5  -2.063  -2.123 -11.430
   29   1HB   GLU   5          HB1       GLU   5  -2.403  -3.762  -9.526
   30   2HB   GLU   5          HB2       GLU   5  -0.759  -3.499 -10.096
   31   1HG   GLU   5          HG1       GLU   5  -0.308  -2.002  -8.158
   32   2HG   GLU   5          HG2       GLU   5  -1.958  -2.254  -7.595
   33    H    GLY   6           H        GLY   6  -3.370  -0.137 -11.698
   34   1HA   GLY   6          HA1       GLY   6  -5.529   0.674 -11.811
   35   2HA   GLY   6          HA2       GLY   6  -6.045  -0.585 -10.691
   36    H    ASN   7           H        ASN   7  -5.264  -0.182  -8.386
   37    HA   ASN   7           HA       ASN   7  -5.850   2.679  -7.607
   38   1HB   ASN   7          HB1       ASN   7  -7.092   0.128  -6.504
   39   2HB   ASN   7          HB2       ASN   7  -7.367   1.741  -5.857
   40   1HD2  ASN   7          HD22      ASN   7  -8.582   3.329  -7.210
   41   2HD2  ASN   7          HD21      ASN   7  -9.591   2.633  -8.485
   42    H    LYS   8           H        LYS   8  -3.511   0.444  -7.375
   43    HA   LYS   8           HA       LYS   8  -2.373   1.401  -4.805
   44   1HB   LYS   8          HB1       LYS   8  -3.479  -0.716  -4.267
   45   2HB   LYS   8          HB2       LYS   8  -2.899  -1.457  -5.745
   46   1HG   LYS   8          HG1       LYS   8  -1.634  -2.429  -4.028
   47   2HG   LYS   8          HG2       LYS   8  -0.537  -1.329  -4.829
   48   1HD   LYS   8          HD1       LYS   8  -1.384   0.363  -2.906
   49   2HD   LYS   8          HD2       LYS   8  -1.844  -1.157  -2.114
   50   1HE   LYS   8          HE1       LYS   8   0.597  -1.917  -2.571
   51   2HE   LYS   8          HE2       LYS   8   0.905  -0.223  -2.995
   52   1HZ   LYS   8          HZ1       LYS   8  -0.075   0.284  -0.763
   53   2HZ   LYS   8          HZ2       LYS   8   0.095  -1.320  -0.414
   54   3HZ   LYS   8          HZ3       LYS   8   1.421  -0.406  -0.776
   55    H    LEU   9           H        LEU   9   0.000   1.262  -4.874
   56    HA   LEU   9           HA       LEU   9   1.132   0.914  -7.624
   57   1HB   LEU   9          HB1       LEU   9   2.071   2.763  -7.583
   58   2HB   LEU   9          HB2       LEU   9   1.134   3.206  -6.186
   59    HG   LEU   9           HG       LEU   9   3.975   2.076  -6.100
   60   1HD1  LEU   9          HD11      LEU   9   2.930   4.933  -5.941
   61   2HD1  LEU   9          HD12      LEU   9   4.621   4.431  -5.696
   62   3HD1  LEU   9          HD13      LEU   9   3.856   4.218  -7.276
   63   1HD2  LEU   9          HD21      LEU   9   2.174   3.312  -3.962
   64   2HD2  LEU   9          HD22      LEU   9   2.959   1.716  -3.935
   65   3HD2  LEU   9          HD23      LEU   9   3.938   3.178  -3.795
   66    H    HIS  10           H        HIS  10   3.241   0.133  -7.879
   67    HA   HIS  10           HA       HIS  10   4.290  -1.619  -5.744
   68   1HB   HIS  10          HB1       HIS  10   4.606  -3.470  -7.382
   69   2HB   HIS  10          HB2       HIS  10   2.943  -3.174  -6.899
   70    HD1  HIS  10           HD1      HIS  10   4.515  -4.278  -9.838
   71    HD2  HIS  10           HD2      HIS  10   1.658  -1.339  -8.915
   72    HE1  HIS  10           HE1      HIS  10   3.042  -3.990 -11.914
   73    H    CYS  11           H        CYS  11   6.612  -1.976  -5.949
   74    HA   CYS  11           HA       CYS  11   7.932  -0.183  -7.931
   75   1HB   CYS  11          HB1       CYS  11   8.457  -0.277  -4.957
   76   2HB   CYS  11          HB2       CYS  11   9.352   0.691  -6.125
   77   1HN   NH2  12          HN1       NH2  12  10.319  -0.488  -8.070
   78   2HN   NH2  12          HN2       NH2  12  10.885  -2.157  -7.942
  Start of MODEL   15
    1   1H    ACE   1          HA1       ACE   1  11.252   2.444 -11.067
    2   2H    ACE   1          HA2       ACE   1   9.995   3.470 -11.783
    3   3H    ACE   1          HA3       ACE   1  10.752   3.938 -10.237
    4    H    CYS   2           H        CYS   2   8.058   3.846 -10.358
    5    HA   CYS   2           HA       CYS   2   7.256   1.278  -9.104
    6   1HB   CYS   2          HB1       CYS   2   5.968   4.010  -8.848
    7   2HB   CYS   2          HB2       CYS   2   5.397   2.537  -8.068
    8    H    VAL   3           H        VAL   3   5.320   0.334  -9.767
    9    HA   VAL   3           HA       VAL   3   4.106   1.390 -12.283
   10    HB   VAL   3           HB       VAL   3   3.605  -0.790 -13.018
   11   1HG1  VAL   3          HG11      VAL   3   5.911   0.049 -13.495
   12   2HG1  VAL   3          HG12      VAL   3   6.508  -0.874 -12.099
   13   3HG1  VAL   3          HG13      VAL   3   5.792  -1.722 -13.480
   14   1HG2  VAL   3          HG21      VAL   3   3.161  -1.960 -10.864
   15   2HG2  VAL   3          HG22      VAL   3   4.218  -2.868 -11.939
   16   3HG2  VAL   3          HG23      VAL   3   4.910  -2.007 -10.551
   17    H    TRP   4           H        TRP   4   1.871   1.295 -12.477
   18    HA   TRP   4           HA       TRP   4   0.377   1.235  -9.901
   19   1HB   TRP   4          HB1       TRP   4  -0.006   2.658 -12.532
   20   2HB   TRP   4          HB2       TRP   4  -1.387   2.319 -11.508
   21    HD1  TRP   4           HD1      TRP   4   1.188   4.873 -11.997
   22    HE1  TRP   4           HE1      TRP   4   1.067   6.649 -10.139
   23    HE3  TRP   4           HE3      TRP   4  -1.791   2.381  -8.686
   24    HZ2  TRP   4           HZ2      TRP   4  -0.144   6.930  -7.519
   25    HZ3  TRP   4           HZ3      TRP   4  -2.300   3.383  -6.452
   26    HH2  TRP   4           HH2      TRP   4  -1.521   5.642  -5.886
   27    H    GLU   5           H        GLU   5  -1.161  -0.118  -9.534
   28    HA   GLU   5           HA       GLU   5  -2.338  -1.915 -11.608
   29   1HB   GLU   5          HB1       GLU   5  -0.732  -3.039 -10.123
   30   2HB   GLU   5          HB2       GLU   5  -1.587  -2.449  -8.708
   31   1HG   GLU   5          HG1       GLU   5  -3.625  -3.770  -9.500
   32   2HG   GLU   5          HG2       GLU   5  -2.607  -4.423 -10.790
   33    H    GLY   6           H        GLY   6  -3.870  -0.165 -11.893
   34   1HA   GLY   6          HA1       GLY   6  -5.945   0.800 -11.667
   35   2HA   GLY   6          HA2       GLY   6  -6.308  -0.369 -10.395
   36    H    ASN   7           H        ASN   7  -5.339   0.080  -8.293
   37    HA   ASN   7           HA       ASN   7  -5.085   2.969  -7.562
   38   1HB   ASN   7          HB1       ASN   7  -6.814   0.992  -6.027
   39   2HB   ASN   7          HB2       ASN   7  -6.636   2.716  -5.714
   40   1HD2  ASN   7          HD22      ASN   7  -7.011   3.797  -8.376
   41   2HD2  ASN   7          HD21      ASN   7  -8.681   3.376  -8.760
   42    H    LYS   8           H        LYS   8  -3.480   0.153  -7.623
   43    HA   LYS   8           HA       LYS   8  -2.158   0.491  -4.956
   44   1HB   LYS   8          HB1       LYS   8  -2.318  -1.992  -6.706
   45   2HB   LYS   8          HB2       LYS   8  -1.665  -1.892  -5.077
   46   1HG   LYS   8          HG1       LYS   8  -4.603  -1.478  -5.840
   47   2HG   LYS   8          HG2       LYS   8  -3.911  -2.969  -5.223
   48   1HD   LYS   8          HD1       LYS   8  -3.318  -1.887  -3.101
   49   2HD   LYS   8          HD2       LYS   8  -3.918  -0.323  -3.698
   50   1HE   LYS   8          HE1       LYS   8  -6.180  -1.383  -4.014
   51   2HE   LYS   8          HE2       LYS   8  -5.542  -2.854  -3.254
   52   1HZ   LYS   8          HZ1       LYS   8  -5.015  -1.468  -1.324
   53   2HZ   LYS   8          HZ2       LYS   8  -5.780  -0.193  -2.036
   54   3HZ   LYS   8          HZ3       LYS   8  -6.634  -1.549  -1.640
   55    H    LEU   9           H        LEU   9   0.104   0.507  -4.912
   56    HA   LEU   9           HA       LEU   9   1.449   1.053  -7.523
   57   1HB   LEU   9          HB1       LEU   9   0.702   3.045  -6.257
   58   2HB   LEU   9          HB2       LEU   9   1.628   2.505  -4.864
   59    HG   LEU   9           HG       LEU   9   3.731   2.930  -6.064
   60   1HD1  LEU   9          HD11      LEU   9   1.936   3.916  -8.323
   61   2HD1  LEU   9          HD12      LEU   9   3.657   4.271  -8.190
   62   3HD1  LEU   9          HD13      LEU   9   3.111   2.599  -8.425
   63   1HD2  LEU   9          HD21      LEU   9   2.540   4.695  -4.731
   64   2HD2  LEU   9          HD22      LEU   9   3.493   5.393  -6.052
   65   3HD2  LEU   9          HD23      LEU   9   1.732   5.239  -6.211
   66    H    HIS  10           H        HIS  10   3.154  -0.217  -7.863
   67    HA   HIS  10           HA       HIS  10   4.480  -1.564  -5.533
   68   1HB   HIS  10          HB1       HIS  10   3.801  -2.785  -8.233
   69   2HB   HIS  10          HB2       HIS  10   4.635  -3.585  -6.899
   70    HD1  HIS  10           HD1      HIS  10   2.844  -3.126  -4.453
   71    HD2  HIS  10           HD2      HIS  10   1.322  -3.576  -8.354
   72    HE1  HIS  10           HE1      HIS  10   0.399  -3.830  -4.212
   73    H    CYS  11           H        CYS  11   6.644  -1.361  -5.461
   74    HA   CYS  11           HA       CYS  11   7.977   0.007  -7.755
   75   1HB   CYS  11          HB1       CYS  11   8.478   0.366  -4.802
   76   2HB   CYS  11          HB2       CYS  11   9.166   1.319  -6.114
   77   1HN   NH2  12          HN1       NH2  12   9.820  -0.859  -8.564
   78   2HN   NH2  12          HN2       NH2  12  10.660  -2.198  -7.782
  Start of MODEL   16
    1   1H    ACE   1          HA1       ACE   1  10.918   3.064 -10.992
    2   2H    ACE   1          HA2       ACE   1  11.619   2.518  -9.447
    3   3H    ACE   1          HA3       ACE   1  11.602   1.423 -10.843
    4    H    CYS   2           H        CYS   2   8.705   3.146 -10.796
    5    HA   CYS   2           HA       CYS   2   7.274   1.025  -9.281
    6   1HB   CYS   2          HB1       CYS   2   6.943   4.020  -8.971
    7   2HB   CYS   2          HB2       CYS   2   5.981   2.788  -8.163
    8    H    VAL   3           H        VAL   3   5.140   0.659  -9.735
    9    HA   VAL   3           HA       VAL   3   3.913   2.093 -12.012
   10    HB   VAL   3           HB       VAL   3   3.139  -0.092 -12.920
   11   1HG1  VAL   3          HG11      VAL   3   5.238   1.155 -13.687
   12   2HG1  VAL   3          HG12      VAL   3   6.167  -0.061 -12.790
   13   3HG1  VAL   3          HG13      VAL   3   5.108  -0.556 -14.128
   14   1HG2  VAL   3          HG21      VAL   3   5.076  -1.335 -10.910
   15   2HG2  VAL   3          HG22      VAL   3   3.320  -1.568 -10.969
   16   3HG2  VAL   3          HG23      VAL   3   4.340  -2.180 -12.276
   17    H    TRP   4           H        TRP   4   1.581   1.954 -12.146
   18    HA   TRP   4           HA       TRP   4   0.244   1.435  -9.552
   19   1HB   TRP   4          HB1       TRP   4  -0.604   3.044 -11.971
   20   2HB   TRP   4          HB2       TRP   4  -1.656   2.674 -10.613
   21    HD1  TRP   4           HD1      TRP   4   1.125   4.980 -11.635
   22    HE1  TRP   4           HE1      TRP   4   1.520   6.748  -9.811
   23    HE3  TRP   4           HE3      TRP   4  -1.843   3.030  -7.950
   24    HZ2  TRP   4           HZ2      TRP   4   0.684   7.236  -7.095
   25    HZ3  TRP   4           HZ3      TRP   4  -2.051   4.190  -5.761
   26    HH2  TRP   4           HH2      TRP   4  -0.785   6.255  -5.313
   27    H    GLU   5           H        GLU   5  -0.740  -0.395  -9.268
   28    HA   GLU   5           HA       GLU   5  -1.887  -1.995 -11.507
   29   1HB   GLU   5          HB1       GLU   5  -0.312  -3.067  -9.998
   30   2HB   GLU   5          HB2       GLU   5  -1.313  -2.661  -8.596
   31   1HG   GLU   5          HG1       GLU   5  -1.613  -4.981  -9.157
   32   2HG   GLU   5          HG2       GLU   5  -3.117  -4.143  -9.531
   33    H    GLY   6           H        GLY   6  -3.551  -0.496 -11.868
   34   1HA   GLY   6          HA1       GLY   6  -5.781   0.100 -11.819
   35   2HA   GLY   6          HA2       GLY   6  -6.026  -1.005 -10.466
   36    H    ASN   7           H        ASN   7  -4.954  -0.184  -8.407
   37    HA   ASN   7           HA       ASN   7  -5.191   2.750  -7.976
   38   1HB   ASN   7          HB1       ASN   7  -6.745   2.499  -6.106
   39   2HB   ASN   7          HB2       ASN   7  -7.453   1.935  -7.619
   40   1HD2  ASN   7          HD22      ASN   7  -8.304  -0.205  -7.650
   41   2HD2  ASN   7          HD21      ASN   7  -8.027  -1.278  -6.269
   42    H    LYS   8           H        LYS   8  -3.405  -0.047  -7.353
   43    HA   LYS   8           HA       LYS   8  -2.163   1.093  -4.859
   44   1HB   LYS   8          HB1       LYS   8  -2.065  -1.700  -6.086
   45   2HB   LYS   8          HB2       LYS   8  -1.206  -1.204  -4.630
   46   1HG   LYS   8          HG1       LYS   8  -3.273  -0.941  -3.389
   47   2HG   LYS   8          HG2       LYS   8  -4.235  -1.107  -4.862
   48   1HD   LYS   8          HD1       LYS   8  -4.391  -3.199  -3.728
   49   2HD   LYS   8          HD2       LYS   8  -3.409  -3.421  -5.170
   50   1HE   LYS   8          HE1       LYS   8  -2.159  -4.599  -3.652
   51   2HE   LYS   8          HE2       LYS   8  -1.376  -3.020  -3.512
   52   1HZ   LYS   8          HZ1       LYS   8  -3.485  -4.064  -1.752
   53   2HZ   LYS   8          HZ2       LYS   8  -1.879  -4.003  -1.387
   54   3HZ   LYS   8          HZ3       LYS   8  -2.737  -2.605  -1.582
   55    H    LEU   9           H        LEU   9   0.063   1.458  -4.837
   56    HA   LEU   9           HA       LEU   9   1.448   1.316  -7.449
   57   1HB   LEU   9          HB1       LEU   9   1.527   3.412  -5.960
   58   2HB   LEU   9          HB2       LEU   9   2.531   2.459  -4.858
   59    HG   LEU   9           HG       LEU   9   4.064   2.029  -6.919
   60   1HD1  LEU   9          HD11      LEU   9   2.252   2.960  -8.553
   61   2HD1  LEU   9          HD12      LEU   9   2.753   4.549  -7.989
   62   3HD1  LEU   9          HD13      LEU   9   3.919   3.483  -8.795
   63   1HD2  LEU   9          HD21      LEU   9   3.740   4.816  -5.739
   64   2HD2  LEU   9          HD22      LEU   9   4.780   3.502  -5.144
   65   3HD2  LEU   9          HD23      LEU   9   5.143   4.292  -6.688
   66    H    HIS  10           H        HIS  10   2.992  -0.106  -7.906
   67    HA   HIS  10           HA       HIS  10   4.218  -1.761  -5.743
   68   1HB   HIS  10          HB1       HIS  10   3.385  -2.607  -8.541
   69   2HB   HIS  10          HB2       HIS  10   4.422  -3.567  -7.484
   70    HD1  HIS  10           HD1      HIS  10   2.984  -3.693  -4.795
   71    HD2  HIS  10           HD2      HIS  10   1.009  -3.566  -8.487
   72    HE1  HIS  10           HE1      HIS  10   0.640  -4.640  -4.397
   73    H    CYS  11           H        CYS  11   6.402  -1.792  -5.738
   74    HA   CYS  11           HA       CYS  11   7.867  -0.224  -7.808
   75   1HB   CYS  11          HB1       CYS  11   8.056  -0.149  -4.786
   76   2HB   CYS  11          HB2       CYS  11   9.226   0.619  -5.848
   77   1HN   NH2  12          HN1       NH2  12  10.321  -0.529  -7.576
   78   2HN   NH2  12          HN2       NH2  12  10.882  -2.152  -7.178
  Start of MODEL   17
    1   1H    ACE   1          HA1       ACE   1  11.801   3.094  -9.442
    2   2H    ACE   1          HA2       ACE   1  11.118   3.391 -11.057
    3   3H    ACE   1          HA3       ACE   1  10.637   4.413  -9.674
    4    H    CYS   2           H        CYS   2   8.435   3.806 -10.318
    5    HA   CYS   2           HA       CYS   2   7.612   1.147  -9.265
    6   1HB   CYS   2          HB1       CYS   2   6.238   3.796  -8.753
    7   2HB   CYS   2          HB2       CYS   2   5.793   2.248  -8.061
    8    H    VAL   3           H        VAL   3   5.462   0.524  -9.729
    9    HA   VAL   3           HA       VAL   3   4.262   1.528 -12.271
   10    HB   VAL   3           HB       VAL   3   3.398  -0.745 -12.676
   11   1HG1  VAL   3          HG11      VAL   3   5.429  -0.064 -13.845
   12   2HG1  VAL   3          HG12      VAL   3   6.435  -0.660 -12.505
   13   3HG1  VAL   3          HG13      VAL   3   5.473  -1.795 -13.472
   14   1HG2  VAL   3          HG21      VAL   3   3.449  -1.685 -10.405
   15   2HG2  VAL   3          HG22      VAL   3   4.337  -2.711 -11.535
   16   3HG2  VAL   3          HG23      VAL   3   5.230  -1.661 -10.422
   17    H    TRP   4           H        TRP   4   1.873   1.140 -12.307
   18    HA   TRP   4           HA       TRP   4   0.612   1.004  -9.617
   19   1HB   TRP   4          HB1       TRP   4   0.150   3.056 -11.797
   20   2HB   TRP   4          HB2       TRP   4  -1.115   2.621 -10.668
   21    HD1  TRP   4           HD1      TRP   4   2.247   4.427 -10.748
   22    HE1  TRP   4           HE1      TRP   4   2.396   5.985  -8.704
   23    HE3  TRP   4           HE3      TRP   4  -1.938   2.893  -8.241
   24    HZ2  TRP   4           HZ2      TRP   4   0.900   6.491  -6.291
   25    HZ3  TRP   4           HZ3      TRP   4  -2.541   3.926  -6.055
   26    HH2  TRP   4           HH2      TRP   4  -1.139   5.707  -5.079
   27    H    GLU   5           H        GLU   5  -1.269  -0.002  -9.485
   28    HA   GLU   5           HA       GLU   5  -2.384  -1.509 -11.807
   29   1HB   GLU   5          HB1       GLU   5  -1.492  -2.505  -9.066
   30   2HB   GLU   5          HB2       GLU   5  -2.593  -3.409 -10.099
   31   1HG   GLU   5          HG1       GLU   5   0.300  -2.696 -10.719
   32   2HG   GLU   5          HG2       GLU   5  -0.344  -4.280 -10.286
   33    H    GLY   6           H        GLY   6  -4.352  -0.493 -11.947
   34   1HA   GLY   6          HA1       GLY   6  -6.571  -0.126 -11.470
   35   2HA   GLY   6          HA2       GLY   6  -6.375  -1.125 -10.029
   36    H    ASN   7           H        ASN   7  -5.287  -0.065  -8.207
   37    HA   ASN   7           HA       ASN   7  -5.442   2.853  -7.946
   38   1HB   ASN   7          HB1       ASN   7  -7.040   2.965  -6.203
   39   2HB   ASN   7          HB2       ASN   7  -7.782   2.014  -7.484
   40   1HD2  ASN   7          HD22      ASN   7  -7.172   2.109  -4.143
   41   2HD2  ASN   7          HD21      ASN   7  -7.518   0.393  -3.869
   42    H    LYS   8           H        LYS   8  -3.539   0.283  -7.476
   43    HA   LYS   8           HA       LYS   8  -2.239   1.458  -5.056
   44   1HB   LYS   8          HB1       LYS   8  -2.642  -1.496  -5.706
   45   2HB   LYS   8          HB2       LYS   8  -1.542  -0.910  -4.465
   46   1HG   LYS   8          HG1       LYS   8  -4.562  -0.476  -4.437
   47   2HG   LYS   8          HG2       LYS   8  -3.687  -1.744  -3.580
   48   1HD   LYS   8          HD1       LYS   8  -2.387   0.058  -2.350
   49   2HD   LYS   8          HD2       LYS   8  -3.435   1.260  -3.118
   50   1HE   LYS   8          HE1       LYS   8  -4.305   0.839  -0.937
   51   2HE   LYS   8          HE2       LYS   8  -5.426   0.102  -2.097
   52   1HZ   LYS   8          HZ1       LYS   8  -3.290  -1.417  -0.789
   53   2HZ   LYS   8          HZ2       LYS   8  -4.777  -1.233  -0.102
   54   3HZ   LYS   8          HZ3       LYS   8  -4.628  -1.997  -1.557
   55    H    LEU   9           H        LEU   9   0.097   0.911  -4.938
   56    HA   LEU   9           HA       LEU   9   1.282   0.598  -7.646
   57   1HB   LEU   9          HB1       LEU   9   2.302   2.512  -7.585
   58   2HB   LEU   9          HB2       LEU   9   1.212   2.969  -6.299
   59    HG   LEU   9           HG       LEU   9   3.958   1.762  -5.799
   60   1HD1  LEU   9          HD11      LEU   9   4.169   3.844  -7.095
   61   2HD1  LEU   9          HD12      LEU   9   3.191   4.700  -5.887
   62   3HD1  LEU   9          HD13      LEU   9   4.776   4.022  -5.441
   63   1HD2  LEU   9          HD21      LEU   9   2.142   1.791  -3.935
   64   2HD2  LEU   9          HD22      LEU   9   3.716   2.510  -3.563
   65   3HD2  LEU   9          HD23      LEU   9   2.333   3.555  -3.958
   66    H    HIS  10           H        HIS  10   3.430  -0.079  -7.823
   67    HA   HIS  10           HA       HIS  10   4.511  -1.708  -5.582
   68   1HB   HIS  10          HB1       HIS  10   4.360  -2.745  -8.430
   69   2HB   HIS  10          HB2       HIS  10   4.849  -3.627  -6.995
   70    HD1  HIS  10           HD1      HIS  10   2.196  -2.876  -5.231
   71    HD2  HIS  10           HD2      HIS  10   2.289  -4.051  -9.261
   72    HE1  HIS  10           HE1      HIS  10  -0.058  -4.006  -5.720
   73    H    CYS  11           H        CYS  11   6.921  -1.884  -5.739
   74    HA   CYS  11           HA       CYS  11   8.126  -0.043  -7.757
   75   1HB   CYS  11          HB1       CYS  11   8.572   0.008  -4.767
   76   2HB   CYS  11          HB2       CYS  11   9.419   1.004  -5.947
   77   1HN   NH2  12          HN1       NH2  12  10.418  -0.201  -8.087
   78   2HN   NH2  12          HN2       NH2  12  11.241  -1.700  -7.658
  Start of MODEL   18
    1   1H    ACE   1          HA1       ACE   1  10.590   3.292 -11.334
    2   2H    ACE   1          HA2       ACE   1  11.329   3.127  -9.718
    3   3H    ACE   1          HA3       ACE   1  11.536   1.840 -10.927
    4    H    CYS   2           H        CYS   2   8.440   3.397 -10.702
    5    HA   CYS   2           HA       CYS   2   7.280   1.028  -9.355
    6   1HB   CYS   2          HB1       CYS   2   6.554   3.906  -8.761
    7   2HB   CYS   2          HB2       CYS   2   5.834   2.478  -8.031
    8    H    VAL   3           H        VAL   3   5.050   0.701  -9.639
    9    HA   VAL   3           HA       VAL   3   3.824   1.834 -12.077
   10    HB   VAL   3           HB       VAL   3   3.192  -0.442 -12.821
   11   1HG1  VAL   3          HG11      VAL   3   5.116   0.696 -13.837
   12   2HG1  VAL   3          HG12      VAL   3   6.201  -0.032 -12.633
   13   3HG1  VAL   3          HG13      VAL   3   5.349  -1.059 -13.798
   14   1HG2  VAL   3          HG21      VAL   3   5.107  -1.428 -10.661
   15   2HG2  VAL   3          HG22      VAL   3   3.376  -1.799 -10.822
   16   3HG2  VAL   3          HG23      VAL   3   4.522  -2.410 -12.016
   17    H    TRP   4           H        TRP   4   1.636   1.995 -11.990
   18    HA   TRP   4           HA       TRP   4   0.274   1.480  -9.420
   19   1HB   TRP   4          HB1       TRP   4  -0.344   3.072 -11.920
   20   2HB   TRP   4          HB2       TRP   4  -1.619   2.630 -10.800
   21    HD1  TRP   4           HD1      TRP   4   1.104   5.155 -11.248
   22    HE1  TRP   4           HE1      TRP   4   0.999   6.879  -9.339
   23    HE3  TRP   4           HE3      TRP   4  -2.156   2.743  -8.153
   24    HZ2  TRP   4           HZ2      TRP   4  -0.322   7.168  -6.791
   25    HZ3  TRP   4           HZ3      TRP   4  -2.841   3.779  -5.979
   26    HH2  TRP   4           HH2      TRP   4  -1.914   5.962  -5.293
   27    H    GLU   5           H        GLU   5  -0.646  -0.473  -9.118
   28    HA   GLU   5           HA       GLU   5  -1.636  -2.041 -11.471
   29   1HB   GLU   5          HB1       GLU   5  -1.364  -2.844  -8.552
   30   2HB   GLU   5          HB2       GLU   5  -2.032  -3.842  -9.859
   31   1HG   GLU   5          HG1       GLU   5   0.155  -3.599 -11.093
   32   2HG   GLU   5          HG2       GLU   5   0.828  -2.811  -9.669
   33    H    GLY   6           H        GLY   6  -3.059  -0.270 -11.819
   34   1HA   GLY   6          HA1       GLY   6  -5.216   0.486 -12.068
   35   2HA   GLY   6          HA2       GLY   6  -5.777  -0.818 -11.021
   36    H    ASN   7           H        ASN   7  -4.874  -0.335  -8.619
   37    HA   ASN   7           HA       ASN   7  -5.772   2.441  -7.866
   38   1HB   ASN   7          HB1       ASN   7  -6.804  -0.108  -6.576
   39   2HB   ASN   7          HB2       ASN   7  -7.382   1.537  -6.317
   40   1HD2  ASN   7          HD22      ASN   7  -8.306   2.653  -8.460
   41   2HD2  ASN   7          HD21      ASN   7  -9.214   1.493  -9.439
   42    H    LYS   8           H        LYS   8  -3.247   0.359  -7.467
   43    HA   LYS   8           HA       LYS   8  -2.309   1.754  -5.060
   44   1HB   LYS   8          HB1       LYS   8  -1.555  -0.419  -4.018
   45   2HB   LYS   8          HB2       LYS   8  -3.272  -0.043  -3.939
   46   1HG   LYS   8          HG1       LYS   8  -3.695  -1.634  -5.840
   47   2HG   LYS   8          HG2       LYS   8  -1.975  -2.058  -5.825
   48   1HD   LYS   8          HD1       LYS   8  -2.181  -2.864  -3.500
   49   2HD   LYS   8          HD2       LYS   8  -3.840  -2.261  -3.414
   50   1HE   LYS   8          HE1       LYS   8  -3.908  -4.636  -3.680
   51   2HE   LYS   8          HE2       LYS   8  -4.543  -3.876  -5.147
   52   1HZ   LYS   8          HZ1       LYS   8  -1.815  -4.917  -4.826
   53   2HZ   LYS   8          HZ2       LYS   8  -3.049  -5.707  -5.583
   54   3HZ   LYS   8          HZ3       LYS   8  -2.461  -4.297  -6.207
   55    H    LEU   9           H        LEU   9  -0.004   1.552  -4.736
   56    HA   LEU   9           HA       LEU   9   1.372   1.370  -7.349
   57   1HB   LEU   9          HB1       LEU   9   1.270   3.524  -5.905
   58   2HB   LEU   9          HB2       LEU   9   2.360   2.693  -4.798
   59    HG   LEU   9           HG       LEU   9   4.016   2.454  -6.712
   60   1HD1  LEU   9          HD11      LEU   9   2.033   4.308  -8.071
   61   2HD1  LEU   9          HD12      LEU   9   3.671   4.000  -8.671
   62   3HD1  LEU   9          HD13      LEU   9   2.480   2.701  -8.627
   63   1HD2  LEU   9          HD21      LEU   9   3.091   5.263  -5.960
   64   2HD2  LEU   9          HD22      LEU   9   4.296   4.271  -5.104
   65   3HD2  LEU   9          HD23      LEU   9   4.649   4.887  -6.726
   66    H    HIS  10           H        HIS  10   3.050   0.015  -7.714
   67    HA   HIS  10           HA       HIS  10   4.380  -1.359  -5.429
   68   1HB   HIS  10          HB1       HIS  10   3.444  -2.629  -8.035
   69   2HB   HIS  10          HB2       HIS  10   4.472  -3.419  -6.839
   70    HD1  HIS  10           HD1      HIS  10   3.233  -4.150  -4.504
   71    HD2  HIS  10           HD2      HIS  10   0.821  -2.388  -7.462
   72    HE1  HIS  10           HE1      HIS  10   0.802  -4.580  -3.825
   73    H    CYS  11           H        CYS  11   6.618  -2.144  -6.087
   74    HA   CYS  11           HA       CYS  11   7.811  -0.541  -8.275
   75   1HB   CYS  11          HB1       CYS  11   8.840  -0.491  -5.431
   76   2HB   CYS  11          HB2       CYS  11   9.448   0.447  -6.788
   77   1HN   NH2  12          HN1       NH2  12  10.213  -1.009  -8.519
   78   2HN   NH2  12          HN2       NH2  12  10.675  -2.696  -8.270
  Start of MODEL   19
    1   1H    ACE   1          HA1       ACE   1  11.327   2.960 -10.896
    2   2H    ACE   1          HA2       ACE   1  11.158   3.791  -9.326
    3   3H    ACE   1          HA3       ACE   1  12.125   2.307  -9.448
    4    H    CYS   2           H        CYS   2   8.846   3.433 -10.322
    5    HA   CYS   2           HA       CYS   2   7.675   0.918  -9.287
    6   1HB   CYS   2          HB1       CYS   2   6.639   3.675  -8.583
    7   2HB   CYS   2          HB2       CYS   2   6.094   2.141  -7.921
    8    H    VAL   3           H        VAL   3   5.401   0.687  -9.672
    9    HA   VAL   3           HA       VAL   3   4.306   1.926 -12.141
   10    HB   VAL   3           HB       VAL   3   3.434  -0.381 -12.732
   11   1HG1  VAL   3          HG11      VAL   3   6.439   0.068 -12.807
   12   2HG1  VAL   3          HG12      VAL   3   5.544  -1.098 -13.802
   13   3HG1  VAL   3          HG13      VAL   3   5.233   0.636 -13.984
   14   1HG2  VAL   3          HG21      VAL   3   3.824  -1.610 -10.621
   15   2HG2  VAL   3          HG22      VAL   3   4.657  -2.363 -11.989
   16   3HG2  VAL   3          HG23      VAL   3   5.579  -1.408 -10.823
   17    H    TRP   4           H        TRP   4   1.931   1.348 -12.382
   18    HA   TRP   4           HA       TRP   4   0.394   1.211  -9.795
   19   1HB   TRP   4          HB1       TRP   4  -0.102   2.871 -12.286
   20   2HB   TRP   4          HB2       TRP   4  -1.304   2.550 -11.044
   21    HD1  TRP   4           HD1      TRP   4   2.001   4.406 -11.511
   22    HE1  TRP   4           HE1      TRP   4   2.219   6.204  -9.685
   23    HE3  TRP   4           HE3      TRP   4  -2.154   3.252  -8.744
   24    HZ2  TRP   4           HZ2      TRP   4   0.867   6.925  -7.243
   25    HZ3  TRP   4           HZ3      TRP   4  -2.625   4.464  -6.639
   26    HH2  TRP   4           HH2      TRP   4  -1.162   6.338  -5.907
   27    H    GLU   5           H        GLU   5  -1.194  -0.245  -9.726
   28    HA   GLU   5           HA       GLU   5  -1.721  -1.873 -12.215
   29   1HB   GLU   5          HB1       GLU   5  -0.183  -2.806 -10.440
   30   2HB   GLU   5          HB2       GLU   5  -1.601  -2.948  -9.386
   31   1HG   GLU   5          HG1       GLU   5  -2.625  -4.543 -10.893
   32   2HG   GLU   5          HG2       GLU   5  -1.502  -4.132 -12.196
   33    H    GLY   6           H        GLY   6  -3.322   0.282 -10.364
   34   1HA   GLY   6          HA1       GLY   6  -5.964  -0.280 -11.028
   35   2HA   GLY   6          HA2       GLY   6  -5.644  -1.268  -9.591
   36    H    ASN   7           H        ASN   7  -6.088  -0.377  -7.736
   37    HA   ASN   7           HA       ASN   7  -6.103   2.570  -7.393
   38   1HB   ASN   7          HB1       ASN   7  -8.007   0.857  -6.754
   39   2HB   ASN   7          HB2       ASN   7  -7.036   0.568  -5.311
   40   1HD2  ASN   7          HD22      ASN   7  -6.180   3.034  -4.513
   41   2HD2  ASN   7          HD21      ASN   7  -7.582   4.127  -4.362
   42    H    LYS   8           H        LYS   8  -3.696   0.386  -7.301
   43    HA   LYS   8           HA       LYS   8  -2.244   1.850  -5.183
   44   1HB   LYS   8          HB1       LYS   8  -2.468  -1.187  -5.357
   45   2HB   LYS   8          HB2       LYS   8  -1.232  -0.356  -4.413
   46   1HG   LYS   8          HG1       LYS   8  -2.979   0.796  -3.077
   47   2HG   LYS   8          HG2       LYS   8  -4.234  -0.085  -3.973
   48   1HD   LYS   8          HD1       LYS   8  -3.183  -2.241  -3.227
   49   2HD   LYS   8          HD2       LYS   8  -2.070  -1.301  -2.213
   50   1HE   LYS   8          HE1       LYS   8  -3.991  -0.411  -0.927
   51   2HE   LYS   8          HE2       LYS   8  -5.110  -1.336  -1.947
   52   1HZ   LYS   8          HZ1       LYS   8  -2.965  -2.544  -0.353
   53   2HZ   LYS   8          HZ2       LYS   8  -4.530  -2.420   0.153
   54   3HZ   LYS   8          HZ3       LYS   8  -4.161  -3.330  -1.170
   55    H    LEU   9           H        LEU   9  -0.020   1.403  -5.174
   56    HA   LEU   9           HA       LEU   9   1.231   1.065  -7.832
   57   1HB   LEU   9          HB1       LEU   9   1.463   3.272  -7.377
   58   2HB   LEU   9          HB2       LEU   9   1.466   3.104  -5.642
   59    HG   LEU   9           HG       LEU   9   3.892   2.399  -7.337
   60   1HD1  LEU   9          HD11      LEU   9   3.136   4.796  -7.608
   61   2HD1  LEU   9          HD12      LEU   9   3.324   4.998  -5.854
   62   3HD1  LEU   9          HD13      LEU   9   4.731   4.613  -6.872
   63   1HD2  LEU   9          HD21      LEU   9   3.489   3.002  -4.360
   64   2HD2  LEU   9          HD22      LEU   9   4.128   1.504  -5.057
   65   3HD2  LEU   9          HD23      LEU   9   5.070   2.986  -5.150
   66    H    HIS  10           H        HIS  10   3.265   0.120  -7.939
   67    HA   HIS  10           HA       HIS  10   4.244  -1.426  -5.599
   68   1HB   HIS  10          HB1       HIS  10   3.764  -2.697  -8.327
   69   2HB   HIS  10          HB2       HIS  10   4.370  -3.493  -6.874
   70    HD1  HIS  10           HD1      HIS  10   2.414  -3.368  -4.731
   71    HD2  HIS  10           HD2      HIS  10   1.201  -2.744  -8.705
   72    HE1  HIS  10           HE1      HIS  10  -0.141  -3.506  -4.745
   73    H    CYS  11           H        CYS  11   6.469  -1.699  -5.596
   74    HA   CYS  11           HA       CYS  11   7.950  -0.254  -7.739
   75   1HB   CYS  11          HB1       CYS  11   8.444  -0.502  -4.773
   76   2HB   CYS  11          HB2       CYS  11   9.506   0.355  -5.896
   77   1HN   NH2  12          HN1       NH2  12  10.232  -0.813  -8.067
   78   2HN   NH2  12          HN2       NH2  12  10.681  -2.512  -7.906
  Start of MODEL   20
    1   1H    ACE   1          HA1       ACE   1  11.932   2.496 -10.463
    2   2H    ACE   1          HA2       ACE   1  11.117   1.995 -11.964
    3   3H    ACE   1          HA3       ACE   1  10.804   3.605 -11.270
    4    H    CYS   2           H        CYS   2   8.582   3.180 -11.193
    5    HA   CYS   2           HA       CYS   2   7.568   1.087  -9.398
    6   1HB   CYS   2          HB1       CYS   2   6.955   4.043  -9.144
    7   2HB   CYS   2          HB2       CYS   2   6.090   2.779  -8.272
    8    H    VAL   3           H        VAL   3   5.198   0.910  -9.568
    9    HA   VAL   3           HA       VAL   3   3.989   1.709 -12.171
   10    HB   VAL   3           HB       VAL   3   3.302  -0.555 -12.656
   11   1HG1  VAL   3          HG11      VAL   3   5.572   0.036 -13.483
   12   2HG1  VAL   3          HG12      VAL   3   6.278  -0.680 -12.017
   13   3HG1  VAL   3          HG13      VAL   3   5.389  -1.697 -13.156
   14   1HG2  VAL   3          HG21      VAL   3   4.753  -1.410 -10.121
   15   2HG2  VAL   3          HG22      VAL   3   2.992  -1.464 -10.398
   16   3HG2  VAL   3          HG23      VAL   3   4.062  -2.511 -11.329
   17    H    TRP   4           H        TRP   4   1.542   0.843 -12.146
   18    HA   TRP   4           HA       TRP   4   0.443   0.690  -9.415
   19   1HB   TRP   4          HB1       TRP   4  -0.639   2.563 -11.553
   20   2HB   TRP   4          HB2       TRP   4  -1.563   2.023 -10.169
   21    HD1  TRP   4           HD1      TRP   4   1.636   4.024 -10.860
   22    HE1  TRP   4           HE1      TRP   4   1.924   5.805  -9.024
   23    HE3  TRP   4           HE3      TRP   4  -2.360   2.816  -7.881
   24    HZ2  TRP   4           HZ2      TRP   4   0.516   6.702  -6.690
   25    HZ3  TRP   4           HZ3      TRP   4  -2.837   4.123  -5.833
   26    HH2  TRP   4           HH2      TRP   4  -1.414   6.082  -5.234
   27    H    GLU   5           H        GLU   5  -1.159  -0.693  -9.158
   28    HA   GLU   5           HA       GLU   5  -2.149  -2.299 -11.468
   29   1HB   GLU   5          HB1       GLU   5  -1.192  -3.230  -9.187
   30   2HB   GLU   5          HB2       GLU   5  -2.805  -2.891  -8.569
   31   1HG   GLU   5          HG1       GLU   5  -3.793  -4.429 -10.199
   32   2HG   GLU   5          HG2       GLU   5  -2.264  -4.566 -11.072
   33    H    GLY   6           H        GLY   6  -2.854   0.292 -11.468
   34   1HA   GLY   6          HA1       GLY   6  -4.492   1.833 -11.703
   35   2HA   GLY   6          HA2       GLY   6  -5.636   0.502 -11.746
   36    H    ASN   7           H        ASN   7  -4.957  -0.155  -8.858
   37    HA   ASN   7           HA       ASN   7  -6.249   2.180  -7.420
   38   1HB   ASN   7          HB1       ASN   7  -6.592  -0.837  -7.212
   39   2HB   ASN   7          HB2       ASN   7  -6.863   0.168  -5.800
   40   1HD2  ASN   7          HD22      ASN   7  -7.892   0.575  -9.300
   41   2HD2  ASN   7          HD21      ASN   7  -9.573   0.728  -8.761
   42    H    LYS   8           H        LYS   8  -3.485   0.137  -7.444
   43    HA   LYS   8           HA       LYS   8  -2.446   1.206  -4.865
   44   1HB   LYS   8          HB1       LYS   8  -2.505  -1.717  -5.775
   45   2HB   LYS   8          HB2       LYS   8  -1.451  -1.126  -4.504
   46   1HG   LYS   8          HG1       LYS   8  -4.483  -1.302  -4.394
   47   2HG   LYS   8          HG2       LYS   8  -3.282  -2.262  -3.529
   48   1HD   LYS   8          HD1       LYS   8  -2.486   0.053  -2.557
   49   2HD   LYS   8          HD2       LYS   8  -4.095   0.609  -3.035
   50   1HE   LYS   8          HE1       LYS   8  -3.482  -1.758  -1.207
   51   2HE   LYS   8          HE2       LYS   8  -3.954  -0.141  -0.665
   52   1HZ   LYS   8          HZ1       LYS   8  -6.029  -0.448  -1.860
   53   2HZ   LYS   8          HZ2       LYS   8  -5.596  -1.998  -2.231
   54   3HZ   LYS   8          HZ3       LYS   8  -5.814  -1.555  -0.659
   55    H    LEU   9           H        LEU   9  -0.088   1.097  -4.771
   56    HA   LEU   9           HA       LEU   9   1.178   0.912  -7.450
   57   1HB   LEU   9          HB1       LEU   9   1.863   2.935  -7.377
   58   2HB   LEU   9          HB2       LEU   9   0.841   3.230  -5.991
   59    HG   LEU   9           HG       LEU   9   3.742   2.329  -5.702
   60   1HD1  LEU   9          HD11      LEU   9   2.676   5.158  -5.906
   61   2HD1  LEU   9          HD12      LEU   9   4.326   4.683  -5.433
   62   3HD1  LEU   9          HD13      LEU   9   3.740   4.322  -7.063
   63   1HD2  LEU   9          HD21      LEU   9   2.216   2.164  -3.688
   64   2HD2  LEU   9          HD22      LEU   9   3.520   3.342  -3.478
   65   3HD2  LEU   9          HD23      LEU   9   1.875   3.898  -3.851
   66    H    HIS  10           H        HIS  10   3.312   0.329  -7.655
   67    HA   HIS  10           HA       HIS  10   4.515  -1.302  -5.462
   68   1HB   HIS  10          HB1       HIS  10   3.770  -2.280  -8.246
   69   2HB   HIS  10          HB2       HIS  10   4.759  -3.186  -7.111
   70    HD1  HIS  10           HD1      HIS  10   2.495  -2.300  -4.669
   71    HD2  HIS  10           HD2      HIS  10   1.942  -4.227  -8.359
   72    HE1  HIS  10           HE1      HIS  10   0.464  -3.843  -4.392
   73    H    CYS  11           H        CYS  11   6.833  -1.887  -5.929
   74    HA   CYS  11           HA       CYS  11   8.131  -0.265  -8.036
   75   1HB   CYS  11          HB1       CYS  11   8.780  -0.075  -5.085
   76   2HB   CYS  11          HB2       CYS  11   9.687   0.706  -6.372
   77   1HN   NH2  12          HN1       NH2  12  10.587  -0.645  -8.071
   78   2HN   NH2  12          HN2       NH2  12  11.059  -2.323  -7.810