*HEADER    DE NOVO PROTEIN                         11-OCT-02   1N0C              
*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_HWLV, DISULFIDE CYCLIZED BETA-HAIRPIN                  
*COMPND   3 PEPTIDE;                                                             
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: THE STRUCTURE HAS A HISTIDINE AND VALINE              
*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.RUSSEL, T.BLANDL, N.J.SKELTON, A.G.COCHRAN                        
*REVDAT   1   21-OCT-03 1N0C    0                                                


#
# 2    CYS   HA    1    ACE   MA        5.20    (#     38 )
 &rst
  ixpk= 38, nxpk= 0, iat=  10,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,

      rk2=25.0, rk3=25.0, ir6=1, ialtd=0,
 igr2=   1,   3,   4,
 &end
#
# 2    CYS   HA    11   CYS   HA        3.00    (#     36 )
 &rst
  ixpk= 36, nxpk= 0, iat=  10, 154, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 2    CYS  HB3    9    LEU  QQD        7.20    (#     85 )
 &rst
  ixpk= 85, nxpk= 0, iat=  13, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 2    CYS  HB3    9    LEU  QQD        7.20    (#     84 )
 &rst
  ixpk= 84, nxpk= 0, iat=  13, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 2    CYS  HB3    9    LEU   HG        3.40    (#     81 )
 &rst
  ixpk= 81, nxpk= 0, iat=  13, 124, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 2    CYS   HN    2    CYS  HB2        3.00    (#     19 )
 &rst
  ixpk= 19, nxpk= 0, iat=   8,  12, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 3    HIS   HA    2    CYS  HB3        5.20    (#     50 )
 &rst
  ixpk= 50, nxpk= 0, iat=  20,  13, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS  HD2    5    GLU   HA        5.20    (#     35 )
 &rst
  ixpk= 35, nxpk= 0, iat=  31,  61, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS  HD2    5    GLU  QPB        5.20    (#     14 )
 &rst
  ixpk= 14, nxpk= 0, iat=  31,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2=  63,  64,
 &end
#
# 3    HIS  HD2    5    GLU  QPB        5.20    (#     15 )
 &rst
  ixpk= 15, nxpk= 0, iat=  31,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2=  63,  64,
 &end
#
# 3    HIS  HD2    5    GLU  QPG        3.40    (#     16 )
 &rst
  ixpk= 16, nxpk= 0, iat=  31,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  66,  67,
 &end
#
# 3    HIS  HD2    5    GLU  QPG        3.40    (#     17 )
 &rst
  ixpk= 17, nxpk= 0, iat=  31,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  66,  67,
 &end
#
# 3    HIS  HD2    10   VAL   HB        5.20    (#     13 )
 &rst
  ixpk= 13, nxpk= 0, iat=  31, 140, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS  HD2    10   VAL  MG2        5.20    (#     12 )
 &rst
  ixpk= 12, nxpk= 0, iat=  31,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 146, 147, 148,
 &end
#
# 3    HIS  HE1    10   VAL   HB        5.20    (#     73 )
 &rst
  ixpk= 73, nxpk= 0, iat=  28, 140, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS  HE1    10   VAL  MG1        5.20    (#      1 )
 &rst
  ixpk= 1, nxpk= 0, iat=  28,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 142, 143, 144,
 &end
#
# 3    HIS  HE1    10   VAL  MG2        5.20    (#     70 )
 &rst
  ixpk= 70, nxpk= 0, iat=  28,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 146, 147, 148,
 &end
#
# 3    HIS   HN    2    CYS   HA        3.00    (#     79 )
 &rst
  ixpk= 79, nxpk= 0, iat=  18,  10, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 3    HIS   HN    3    HIS  HD2        5.20    (#     57 )
 &rst
  ixpk= 57, nxpk= 0, iat=  18,  31, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS   HN    9    LEU  QQD        7.20    (#     68 )
 &rst
  ixpk= 68, nxpk= 0, iat=  18, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 3    HIS   HN    10   VAL   HB        5.20    (#     67 )
 &rst
  ixpk= 67, nxpk= 0, iat=  18, 140, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 3    HIS   HN    10   VAL   HN        4.20    (#     60 )
 &rst
  ixpk= 60, nxpk= 0, iat=  18, 136, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP   HA    9    LEU   HA        3.00    (#     40 )
 &rst
  ixpk= 40, nxpk= 0, iat=  37, 119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP   HA    9    LEU  QQD        7.20    (#     59 )
 &rst
  ixpk= 59, nxpk= 0, iat=  37, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HD1    3    HIS   HA        5.20    (#     30 )
 &rst
  ixpk= 30, nxpk= 0, iat=  43,  20, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HD1    9    LEU   HA        5.20    (#     23 )
 &rst
  ixpk= 23, nxpk= 0, iat=  43, 119, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HD1    9    LEU  QQD        7.20    (#      7 )
 &rst
  ixpk= 7, nxpk= 0, iat=  43, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HD1    4    TRP  HB2        3.00    (#     19 )
 &rst
  ixpk= 19, nxpk= 0, iat=  43,  39, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP  HD1    4    TRP  HB3        4.20    (#     21 )
 &rst
  ixpk= 21, nxpk= 0, iat=  43,  40, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HE1    9    LEU  QQD        7.20    (#     50 )
 &rst
  ixpk= 50, nxpk= 0, iat=  45, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HE3    9    LEU   HA        4.20    (#     22 )
 &rst
  ixpk= 22, nxpk= 0, iat=  54, 119, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HE3    9    LEU  HB2        5.20    (#      9 )
 &rst
  ixpk= 9, nxpk= 0, iat=  54, 121, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HE3    9    LEU  QQD        7.20    (#      6 )
 &rst
  ixpk= 6, nxpk= 0, iat=  54, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HE3    8    LYS   HA        5.20    (#     28 )
 &rst
  ixpk= 28, nxpk= 0, iat=  54,  97, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HE3    4    TRP  HB2        5.20    (#     18 )
 &rst
  ixpk= 18, nxpk= 0, iat=  54,  39, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HE3    4    TRP  HB3        3.00    (#     20 )
 &rst
  ixpk= 20, nxpk= 0, iat=  54,  40, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP  HH2    9    LEU  HB2        5.20    (#     10 )
 &rst
  ixpk= 10, nxpk= 0, iat=  50, 121, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HH2    9    LEU  QQD        7.20    (#      8 )
 &rst
  ixpk= 8, nxpk= 0, iat=  50, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HH2    9    LEU  QQD        7.20    (#      4 )
 &rst
  ixpk= 4, nxpk= 0, iat=  50, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP   HN    3    HIS   HA        3.40    (#     66 )
 &rst
  ixpk= 66, nxpk= 0, iat=  35,  20, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 4    TRP   HN    3    HIS  HB3        4.20    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=  35,  23, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP   HN    3    HIS  HB2        3.40    (#     78 )
 &rst
  ixpk= 78, nxpk= 0, iat=  35,  22, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 4    TRP   HN    3    HIS  HD2        5.20    (#     56 )
 &rst
  ixpk= 56, nxpk= 0, iat=  35,  31, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP   HN    4    TRP  HB2        3.00    (#     15 )
 &rst
  ixpk= 15, nxpk= 0, iat=  35,  39, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 4    TRP  HZ2    9    LEU  QQD        7.20    (#      5 )
 &rst
  ixpk= 5, nxpk= 0, iat=  48, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HZ2    9    LEU  QQD        7.20    (#      2 )
 &rst
  ixpk= 2, nxpk= 0, iat=  48, 123, r1= 1.30, r2= 1.80, r3= 7.20, r4= 7.70,  &end
#
# 4    TRP  HZ3    9    LEU   HA        5.20    (#     27 )
 &rst
  ixpk= 27, nxpk= 0, iat=  52, 119, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 4    TRP  HZ3    9    LEU  HB2        4.20    (#     11 )
 &rst
  ixpk= 11, nxpk= 0, iat=  52, 121, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 4    TRP  HZ3    8    LYS   HA        3.40    (#     34 )
 &rst
  ixpk= 34, nxpk= 0, iat=  52,  97, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 5    GLU   HA    5    GLU  QPG        3.00    (#     52 )
 &rst
  ixpk= 52, nxpk= 0, iat=  61,  -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
 igr2=  66,  67,
 &end
#
# 5    GLU   HA    5    GLU  QPG        3.00    (#     51 )
 &rst
  ixpk= 51, nxpk= 0, iat=  61,  -1, r1= 1.30, r2= 1.80, r3= 3.37, r4= 3.87,
 igr2=  66,  67,
 &end
#
# 5    GLU   HA    6    GLY  QPA        5.20    (#     65 )
 &rst
  ixpk= 65, nxpk= 0, iat=  61,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2=  76,  77,
 &end
#
# 5    GLU  QPB    10   VAL  MG2        5.20    (#     87 )
 &rst
  ixpk= 87, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51,
 igr1=  63,  64,
 igr2= 146, 147, 148,
 &end
#
# 5    GLU  QPB    10   VAL  MG2        5.20    (#     86 )
 &rst
  ixpk= 86, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51,
 igr1=  63,  64,
 igr2= 146, 147, 148,
 &end
#
# 5    GLU  QPG    10   VAL  MG2        5.20    (#     83 )
 &rst
  ixpk= 83, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51,
 igr1=  66,  67,
 igr2= 146, 147, 148,
 &end
#
# 5    GLU  QPG    10   VAL  MG2        5.20    (#     82 )
 &rst
  ixpk= 82, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51,
 igr1=  66,  67,
 igr2= 146, 147, 148,
 &end
#
# 5    GLU   HN    8    LYS   HN        4.20    (#     58 )
 &rst
  ixpk= 58, nxpk= 0, iat=  59,  95, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 5    GLU   HN    4    TRP   HA        3.00    (#     64 )
 &rst
  ixpk= 64, nxpk= 0, iat=  59,  37, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 5    GLU   HN    4    TRP  HE3        5.20    (#     54 )
 &rst
  ixpk= 54, nxpk= 0, iat=  59,  54, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 5    GLU   HN    10   VAL  MG2        5.20    (#     51 )
 &rst
  ixpk= 51, nxpk= 0, iat=  59,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 146, 147, 148,
 &end
#
# 6    GLY   HN    5    GLU   HA        3.00    (#     65 )
 &rst
  ixpk= 65, nxpk= 0, iat=  74,  61, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 7    ASN   HN    8    LYS   HN        3.40    (#     59 )
 &rst
  ixpk= 59, nxpk= 0, iat=  81,  95, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 8    LYS   HA    9    LEU   HA        5.20    (#     64 )
 &rst
  ixpk= 64, nxpk= 0, iat=  97, 119, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 8    LYS  QPG    10   VAL  MG2        5.20    (#     96 )
 &rst
  ixpk= 96, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51,
 igr1= 102, 103,
 igr2= 146, 147, 148,
 &end
#
# 8    LYS   HN    8    LYS  QPG        5.20    (#     33 )
 &rst
  ixpk= 33, nxpk= 0, iat=  95,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2= 102, 103,
 &end
#
# 8    LYS   HN    8    LYS  QPG        5.20    (#     32 )
 &rst
  ixpk= 32, nxpk= 0, iat=  95,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2= 102, 103,
 &end
#
# 8    LYS   HN    4    TRP  HE3        4.20    (#     63 )
 &rst
  ixpk= 63, nxpk= 0, iat=  95,  54, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 9    LEU   HA    9    LEU   HG        3.40    (#     70 )
 &rst
  ixpk= 70, nxpk= 0, iat= 119, 124, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HA    10   VAL  MG2        5.20    (#     69 )
 &rst
  ixpk= 69, nxpk= 0, iat= 119,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 146, 147, 148,
 &end
#
# 9    LEU   HN    9    LEU  HB3        3.40    (#     28 )
 &rst
  ixpk= 28, nxpk= 0, iat= 117, 122, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 9    LEU   HN    8    LYS   HA        3.00    (#     84 )
 &rst
  ixpk= 84, nxpk= 0, iat= 117,  97, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 9    LEU   HN    4    TRP  HZ3        4.20    (#     62 )
 &rst
  ixpk= 62, nxpk= 0, iat= 117,  52, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 10   VAL   HN    9    LEU   HA        3.00    (#     82 )
 &rst
  ixpk= 82, nxpk= 0, iat= 136, 119, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50,  &end
#
# 10   VAL   HN    9    LEU   HG        5.20    (#     74 )
 &rst
  ixpk= 74, nxpk= 0, iat= 136, 124, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 10   VAL   HN    10   VAL   HB        3.40    (#     25 )
 &rst
  ixpk= 25, nxpk= 0, iat= 136, 140, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HA    2    CYS  HB3        4.20    (#     49 )
 &rst
  ixpk= 49, nxpk= 0, iat= 154,  13, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70,  &end
#
# 11   CYS   HA    10   VAL   HA        5.20    (#     39 )
 &rst
  ixpk= 39, nxpk= 0, iat= 154, 138, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 11   CYS   HA    10   VAL  MG1        5.20    (#     97 )
 &rst
  ixpk= 97, nxpk= 0, iat= 154,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 142, 143, 144,
 &end
#
# 11   CYS   HN    11   CYS  HB2        3.40    (#     18 )
 &rst
  ixpk= 18, nxpk= 0, iat= 152, 156, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HN    12   NHE  HN2        5.20    (#     61 )
 &rst
  ixpk= 61, nxpk= 0, iat= 152, 163, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 11   CYS   HN    10   VAL   HA        3.40    (#     83 )
 &rst
  ixpk= 83, nxpk= 0, iat= 152, 138, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90,  &end
#
# 11   CYS   HN    10   VAL  MG1        5.20    (#     72 )
 &rst
  ixpk= 72, nxpk= 0, iat= 152,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 142, 143, 144,
 &end
#
# 12   NHE  HN2    11   CYS  HB2        5.20    (#     97 )
 &rst
  ixpk= 97, nxpk= 0, iat= 163, 156, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 12   NHE  HN2    2    CYS   HA        5.20    (#    110 )
 &rst
  ixpk= 110, nxpk= 0, iat= 163,  10, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70,  &end
#
# 12   NHE  HN2    10   VAL  MG1        5.20    (#     89 )
 &rst
  ixpk= 89, nxpk= 0, iat= 163,  -1, r1= 1.30, r2= 1.80, r3= 6.24, r4= 6.74,
 igr2= 142, 143, 144,
 &end
#
# 8    LYS   HA    8    LYS  QPD        4.20    (#     56 )
 &rst
  ixpk= 56, nxpk= 0, iat=  97,  -1, r1= 1.30, r2= 1.80, r3= 4.71, r4= 5.21,
 igr2= 105, 106,
 &end
#
# 8    LYS   HA    8    LYS  QPE        5.20    (#     48 )
 &rst
  ixpk= 48, nxpk= 0, iat=  97,  -1, r1= 1.30, r2= 1.80, r3= 5.84, r4= 6.34,
 igr2= 108, 109,
 &end
#
# 8    LYS  QPB    10   VAL  MG2        6.20    (#     88 )
 &rst
  ixpk= 88, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.36, r4= 8.86,
 igr1=  99, 100,
 igr2= 146, 147, 148,
 &end
#
# 8    LYS  QPD    10   VAL  MG2        6.20    (#     89 )
 &rst
  ixpk= 89, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.36, r4= 8.86,
 igr1= 105, 106,
 igr2= 146, 147, 148,
 &end
#
# 8    LYS  QPE    8    LYS  QPB        5.20    (#     77 )
 &rst
  ixpk= 77, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05,
 igr1= 108, 109,
 igr2=  99, 100,
 &end
#
# 8    LYS  QPE    10   VAL  MG1        6.20    (#    100 )
 &rst
  ixpk= 100, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.36, r4= 8.86,
 igr1= 108, 109,
 igr2= 142, 143, 144,
 &end
#
# 8    LYS  QPE    10   VAL  MG2        6.20    (#     74 )
 &rst
  ixpk= 74, nxpk= 0, iat=  -1,  -1, r1= 1.30, r2= 1.80, r3= 8.36, r4= 8.86,
 igr1= 108, 109,
 igr2= 146, 147, 148,
 &end
#
# 8    LYS   HN    8    LYS  QPB        3.40    (#     35 )
 &rst
  ixpk= 35, nxpk= 0, iat=  95,  -1, r1= 1.30, r2= 1.80, r3= 3.82, r4= 4.32,
 igr2=  99, 100,
 &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 4 atoms:  CA CG HB2 HB3
 &rst iat=36,41,39,40, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=34,56,37,38, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=60,65,63,64, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=62,68,66,67, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=58,71,61,62, &end
#
#  chirality for residue 6 atoms:  N C HA2 HA3
 &rst iat=73,78,76,77, &end
#
#  chirality for residue 7 atoms:  CA CG HB2 HB3
 &rst iat=82,87,85,86, &end
#
#  chirality for residue 7 atoms:  N C HA CB
 &rst iat=80,92,83,84, &end
#
#  chirality for residue 8 atoms:  CA CG HB2 HB3
 &rst iat=96,101,99,100, &end
#
#  chirality for residue 8 atoms:  CB CD HG2 HG3
 &rst iat=98,104,102,103, &end
#
#  chirality for residue 8 atoms:  CD NZ HE2 HE3
 &rst iat=104,110,108,109, &end
#
#  chirality for residue 8 atoms:  CG CE HD2 HD3
 &rst iat=101,107,105,106, &end
#
#  chirality for residue 8 atoms:  N C HA CB
 &rst iat=94,114,97,98, &end
#
#  chirality for residue 9 atoms:  CA CG HB2 HB3
 &rst iat=118,123,121,122, &end
#
#  chirality for residue 9 atoms:  CB CD1 CD2 HG
 &rst iat=120,125,129,124, &end
#
#  chirality for residue 9 atoms:  N C HA CB
 &rst iat=116,133,119,120, &end
#
#  chirality for residue 10 atoms:  CA CG1 CG2 HB
 &rst iat=137,141,145,140, &end
#
#  chirality for residue 10 atoms:  N C HA CB
 &rst iat=135,149,138,139, &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=36,34,32,19, &end
#
#  trans-omega constraint for residue 5
 &rst iat=60,58,56,36, &end
#
#  trans-omega constraint for residue 6
 &rst iat=75,73,71,60, &end
#
#  trans-omega constraint for residue 7
 &rst iat=82,80,78,75, &end
#
#  trans-omega constraint for residue 8
 &rst iat=96,94,92,82, &end
#
#  trans-omega constraint for residue 9
 &rst iat=118,116,114,96, &end
#
#  trans-omega constraint for residue 10
 &rst iat=137,135,133,118, &end
#
#  trans-omega constraint for residue 11
 &rst iat=153,151,149,137, &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   -179 -1 
 &rst iat = 15,17,19,32,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 3 C   4 N   4 CA   4 C   -179 -1 
 &rst iat = 32,34,36,56,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 4 C   5 N   5 CA   5 C   -140 -100 
 &rst iat = 56,58,60,71,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 6 C   7 N   7 CA   7 C   -150 -90 
 &rst iat = 78,80,82,92,
        r1=-160., r2=-150., r3=-90., r4=-80., &end
#
# 7 C   8 N   8 CA   8 C   -140 -100 
 &rst iat = 92,94,96,114,
        r1=-150., r2=-140., r3=-100., r4=-90., &end
#
# 8 C   9 N   9 CA   9 C   -179 -1 
 &rst iat = 114,116,118,133,
        r1=-189., r2=-179., r3=-1., r4=9., &end
#
# 9 C   10 N   10 CA   10 C   -140 -100 
 &rst iat = 133,135,137,149,
        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
#
# 3 N   3 CA   3 CB   3 CG   30 90 
 &rst iat = 17,19,21,24,
        r1=20., r2=30., r3=90., r4=100.,  rk2=50., rk3=50., &end
#
# 4 N   4 CA   4 CB   4 CG   -90 -30 
 &rst iat = 34,36,38,41,
        r1=-100., r2=-90., r3=-30., r4=-20., &end
#
# 9 N   9 CA   9 CB   9 CG   150 210 
 &rst iat = 116,118,120,123,
        r1=140., r2=150., r3=210., r4=220., &end
#
# 10 HA   10 CA   10 CB   10 HB   150 210 
 &rst iat = 138,137,139,140,
        r1=140., r2=150., r3=210., r4=220., &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
#
#   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
#
#   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
#
#   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  11.629   1.771 -10.354
    2   2H    ACE   1          HA2       ACE   1  11.423   0.223 -11.193
    3   3H    ACE   1          HA3       ACE   1  10.741   1.701 -11.905
    4    H    CYS   2           H        CYS   2   8.976   2.738 -10.777
    5    HA   CYS   2           HA       CYS   2   7.313   0.816  -9.251
    6   1HB   CYS   2          HB1       CYS   2   7.431   3.815  -8.891
    7   2HB   CYS   2          HB2       CYS   2   6.298   2.744  -8.068
    8    H    HIS   3           H        HIS   3   5.187   0.716  -9.767
    9    HA   HIS   3           HA       HIS   3   4.138   2.220 -12.081
   10   1HB   HIS   3          HB1       HIS   3   3.292   0.120 -13.118
   11   2HB   HIS   3          HB2       HIS   3   5.023   0.337 -13.226
   12    HD1  HIS   3           HD1      HIS   3   6.115  -1.076 -10.688
   13    HD2  HIS   3           HD2      HIS   3   2.840  -2.417 -12.954
   14    HE1  HIS   3           HE1      HIS   3   5.971  -3.601 -10.342
   15    H    TRP   4           H        TRP   4   1.849   1.959 -12.315
   16    HA   TRP   4           HA       TRP   4   0.511   1.827  -9.659
   17   1HB   TRP   4          HB1       TRP   4   0.265   3.643 -12.061
   18   2HB   TRP   4          HB2       TRP   4  -1.082   3.413 -10.954
   19    HD1  TRP   4           HD1      TRP   4   2.247   5.170 -11.216
   20    HE1  TRP   4           HE1      TRP   4   2.610   6.648  -9.140
   21    HE3  TRP   4           HE3      TRP   4  -1.662   3.545  -8.354
   22    HZ2  TRP   4           HZ2      TRP   4   1.378   7.056  -6.566
   23    HZ3  TRP   4           HZ3      TRP   4  -2.080   4.529  -6.111
   24    HH2  TRP   4           HH2      TRP   4  -0.557   6.268  -5.206
   25    H    GLU   5           H        GLU   5  -0.741   0.127  -9.391
   26    HA   GLU   5           HA       GLU   5  -1.829  -1.306 -11.793
   27   1HB   GLU   5          HB1       GLU   5  -0.692  -2.451  -9.220
   28   2HB   GLU   5          HB2       GLU   5  -1.559  -3.390 -10.437
   29   1HG   GLU   5          HG1       GLU   5   1.013  -1.829 -10.976
   30   2HG   GLU   5          HG2       GLU   5   0.924  -3.554 -10.635
   31    H    GLY   6           H        GLY   6  -3.865  -0.754 -11.892
   32   1HA   GLY   6          HA1       GLY   6  -6.114  -0.758 -11.488
   33   2HA   GLY   6          HA2       GLY   6  -5.820  -1.804 -10.093
   34    H    ASN   7           H        ASN   7  -4.884  -0.670  -8.203
   35    HA   ASN   7           HA       ASN   7  -6.011   2.053  -7.727
   36   1HB   ASN   7          HB1       ASN   7  -7.284   1.320  -5.833
   37   2HB   ASN   7          HB2       ASN   7  -7.716   0.297  -7.200
   38   1HD2  ASN   7          HD22      ASN   7  -6.118   0.379  -4.043
   39   2HD2  ASN   7          HD21      ASN   7  -6.036  -1.393  -3.941
   40    H    LYS   8           H        LYS   8  -3.226   0.184  -7.445
   41    HA   LYS   8           HA       LYS   8  -2.230   1.894  -5.227
   42   1HB   LYS   8          HB1       LYS   8  -1.313   0.022  -4.017
   43   2HB   LYS   8          HB2       LYS   8  -3.037  -0.157  -4.209
   44   1HG   LYS   8          HG1       LYS   8  -2.477  -2.299  -4.686
   45   2HG   LYS   8          HG2       LYS   8  -2.349  -1.671  -6.319
   46   1HD   LYS   8          HD1       LYS   8  -0.451  -3.073  -5.889
   47   2HD   LYS   8          HD2       LYS   8   0.145  -1.405  -5.927
   48   1HE   LYS   8          HE1       LYS   8   0.001  -1.379  -3.400
   49   2HE   LYS   8          HE2       LYS   8  -0.481  -3.086  -3.457
   50   1HZ   LYS   8          HZ1       LYS   8   1.638  -3.540  -4.508
   51   2HZ   LYS   8          HZ2       LYS   8   2.065  -1.952  -4.365
   52   3HZ   LYS   8          HZ3       LYS   8   1.823  -2.861  -3.015
   53    H    LEU   9           H        LEU   9   0.084   1.632  -4.809
   54    HA   LEU   9           HA       LEU   9   1.683   1.806  -7.288
   55   1HB   LEU   9          HB1       LEU   9   1.684   3.682  -5.568
   56   2HB   LEU   9          HB2       LEU   9   2.182   2.558  -4.360
   57    HG   LEU   9           HG       LEU   9   4.349   2.205  -5.688
   58   1HD1  LEU   9          HD11      LEU   9   3.314   4.712  -7.096
   59   2HD1  LEU   9          HD12      LEU   9   4.983   4.155  -7.140
   60   3HD1  LEU   9          HD13      LEU   9   3.705   3.151  -7.860
   61   1HD2  LEU   9          HD21      LEU   9   4.176   3.581  -3.629
   62   2HD2  LEU   9          HD22      LEU   9   5.351   4.246  -4.774
   63   3HD2  LEU   9          HD23      LEU   9   3.753   5.000  -4.619
   64    H    VAL  10           H        VAL  10   2.830   0.104  -7.914
   65    HA   VAL  10           HA       VAL  10   3.926  -1.837  -5.895
   66    HB   VAL  10           HB       VAL  10   3.485  -2.189  -8.876
   67   1HG1  VAL  10          HG11      VAL  10   4.386  -4.195  -6.747
   68   2HG1  VAL  10          HG12      VAL  10   4.065  -4.566  -8.458
   69   3HG1  VAL  10          HG13      VAL  10   5.411  -3.518  -8.030
   70   1HG2  VAL  10          HG21      VAL  10   1.936  -3.394  -6.557
   71   2HG2  VAL  10          HG22      VAL  10   1.319  -2.289  -7.826
   72   3HG2  VAL  10          HG23      VAL  10   1.806  -3.924  -8.247
   73    H    CYS  11           H        CYS  11   6.139  -1.980  -5.779
   74    HA   CYS  11           HA       CYS  11   7.828  -0.549  -7.784
   75   1HB   CYS  11          HB1       CYS  11   8.085  -0.609  -4.771
   76   2HB   CYS  11          HB2       CYS  11   9.336  -0.013  -5.853
   77   1HN   NH2  12          HN1       NH2  12   9.686  -1.631  -8.450
   78   2HN   NH2  12          HN2       NH2  12  10.093  -3.241  -7.843
  Start of MODEL    2
    1   1H    ACE   1          HA1       ACE   1  11.043   1.291 -11.920
    2   2H    ACE   1          HA2       ACE   1  11.357   2.580 -10.727
    3   3H    ACE   1          HA3       ACE   1  11.936   0.925 -10.428
    4    H    CYS   2           H        CYS   2   9.128   3.043 -10.451
    5    HA   CYS   2           HA       CYS   2   7.470   0.857  -9.349
    6   1HB   CYS   2          HB1       CYS   2   7.212   3.712  -8.444
    7   2HB   CYS   2          HB2       CYS   2   6.473   2.285  -7.704
    8    H    HIS   3           H        HIS   3   5.385   0.761  -9.874
    9    HA   HIS   3           HA       HIS   3   4.235   2.651 -11.840
   10   1HB   HIS   3          HB1       HIS   3   3.496   0.791 -13.257
   11   2HB   HIS   3          HB2       HIS   3   5.237   0.830 -13.154
   12    HD1  HIS   3           HD1      HIS   3   6.327  -1.129 -11.425
   13    HD2  HIS   3           HD2      HIS   3   2.270  -1.427 -12.502
   14    HE1  HIS   3           HE1      HIS   3   5.597  -3.525 -10.888
   15    H    TRP   4           H        TRP   4   1.832   1.427 -12.255
   16    HA   TRP   4           HA       TRP   4   0.525   1.319  -9.550
   17   1HB   TRP   4          HB1       TRP   4  -0.347   2.778 -12.056
   18   2HB   TRP   4          HB2       TRP   4  -1.371   2.436 -10.671
   19    HD1  TRP   4           HD1      TRP   4   1.601   4.599 -11.653
   20    HE1  TRP   4           HE1      TRP   4   1.892   6.469  -9.911
   21    HE3  TRP   4           HE3      TRP   4  -1.920   3.110  -8.307
   22    HZ2  TRP   4           HZ2      TRP   4   0.794   7.163  -7.317
   23    HZ3  TRP   4           HZ3      TRP   4  -2.317   4.400  -6.194
   24    HH2  TRP   4           HH2      TRP   4  -0.945   6.409  -5.694
   25    H    GLU   5           H        GLU   5  -1.107  -0.045  -9.272
   26    HA   GLU   5           HA       GLU   5  -1.984  -1.875 -11.472
   27   1HB   GLU   5          HB1       GLU   5  -1.161  -2.553  -8.616
   28   2HB   GLU   5          HB2       GLU   5  -2.060  -3.650  -9.662
   29   1HG   GLU   5          HG1       GLU   5   0.715  -2.525 -10.249
   30   2HG   GLU   5          HG2       GLU   5   0.351  -4.151  -9.667
   31    H    GLY   6           H        GLY   6  -3.954  -0.992 -11.830
   32   1HA   GLY   6          HA1       GLY   6  -6.203  -0.589 -11.560
   33   2HA   GLY   6          HA2       GLY   6  -6.136  -1.488 -10.040
   34    H    ASN   7           H        ASN   7  -5.156  -0.331  -8.233
   35    HA   ASN   7           HA       ASN   7  -5.475   2.590  -8.119
   36   1HB   ASN   7          HB1       ASN   7  -7.249   2.644  -6.512
   37   2HB   ASN   7          HB2       ASN   7  -7.782   1.689  -7.885
   38   1HD2  ASN   7          HD22      ASN   7  -6.107   1.139  -4.727
   39   2HD2  ASN   7          HD21      ASN   7  -7.145  -0.263  -4.331
   40    H    LYS   8           H        LYS   8  -3.392   0.299  -7.479
   41    HA   LYS   8           HA       LYS   8  -2.358   1.730  -5.091
   42   1HB   LYS   8          HB1       LYS   8  -1.443  -0.366  -4.170
   43   2HB   LYS   8          HB2       LYS   8  -3.190  -0.296  -4.111
   44   1HG   LYS   8          HG1       LYS   8  -1.974  -1.669  -6.504
   45   2HG   LYS   8          HG2       LYS   8  -1.771  -2.456  -4.941
   46   1HD   LYS   8          HD1       LYS   8  -4.118  -2.602  -4.550
   47   2HD   LYS   8          HD2       LYS   8  -4.510  -1.585  -5.947
   48   1HE   LYS   8          HE1       LYS   8  -4.127  -3.237  -7.477
   49   2HE   LYS   8          HE2       LYS   8  -2.863  -4.014  -6.509
   50   1HZ   LYS   8          HZ1       LYS   8  -5.735  -4.127  -5.911
   51   2HZ   LYS   8          HZ2       LYS   8  -4.876  -5.316  -6.670
   52   3HZ   LYS   8          HZ3       LYS   8  -4.529  -4.916  -5.109
   53    H    LEU   9           H        LEU   9  -0.015   1.332  -4.773
   54    HA   LEU   9           HA       LEU   9   1.452   1.678  -7.326
   55   1HB   LEU   9          HB1       LEU   9   1.177   3.435  -5.572
   56   2HB   LEU   9          HB2       LEU   9   2.107   2.470  -4.444
   57    HG   LEU   9           HG       LEU   9   3.313   3.358  -7.094
   58   1HD1  LEU   9          HD11      LEU   9   2.287   5.352  -5.889
   59   2HD1  LEU   9          HD12      LEU   9   3.284   4.957  -4.480
   60   3HD1  LEU   9          HD13      LEU   9   4.046   5.441  -6.010
   61   1HD2  LEU   9          HD21      LEU   9   4.566   2.843  -4.373
   62   2HD2  LEU   9          HD22      LEU   9   4.693   1.805  -5.813
   63   3HD2  LEU   9          HD23      LEU   9   5.406   3.422  -5.823
   64    H    VAL  10           H        VAL  10   3.187   0.375  -7.851
   65    HA   VAL  10           HA       VAL  10   4.171  -1.689  -5.916
   66    HB   VAL  10           HB       VAL  10   3.526  -2.208  -8.848
   67   1HG1  VAL  10          HG11      VAL  10   5.514  -3.495  -7.970
   68   2HG1  VAL  10          HG12      VAL  10   4.463  -4.166  -6.703
   69   3HG1  VAL  10          HG13      VAL  10   4.156  -4.513  -8.418
   70   1HG2  VAL  10          HG21      VAL  10   2.100  -3.173  -6.338
   71   2HG2  VAL  10          HG22      VAL  10   1.408  -2.285  -7.720
   72   3HG2  VAL  10          HG23      VAL  10   1.938  -3.954  -7.923
   73    H    CYS  11           H        CYS  11   6.370  -1.639  -5.769
   74    HA   CYS  11           HA       CYS  11   7.947  -0.510  -8.036
   75   1HB   CYS  11          HB1       CYS  11   8.881  -0.909  -5.197
   76   2HB   CYS  11          HB2       CYS  11   9.740  -0.114  -6.515
   77   1HN   NH2  12          HN1       NH2  12   9.652  -1.701  -8.941
   78   2HN   NH2  12          HN2       NH2  12   9.894  -3.402  -8.524
  Start of MODEL    3
    1   1H    ACE   1          HA1       ACE   1  11.995   0.788  -9.828
    2   2H    ACE   1          HA2       ACE   1  11.314   0.181 -11.350
    3   3H    ACE   1          HA3       ACE   1  11.334   1.933 -11.021
    4    H    CYS   2           H        CYS   2   9.212   2.534 -10.757
    5    HA   CYS   2           HA       CYS   2   7.449   0.826  -9.131
    6   1HB   CYS   2          HB1       CYS   2   7.856   3.817  -8.917
    7   2HB   CYS   2          HB2       CYS   2   6.568   2.972  -8.070
    8    H    HIS   3           H        HIS   3   5.306   0.768  -9.777
    9    HA   HIS   3           HA       HIS   3   4.312   2.572 -11.892
   10   1HB   HIS   3          HB1       HIS   3   3.518   0.679 -13.255
   11   2HB   HIS   3          HB2       HIS   3   5.257   0.741 -13.167
   12    HD1  HIS   3           HD1      HIS   3   6.382  -1.204 -11.448
   13    HD2  HIS   3           HD2      HIS   3   2.333  -1.562 -12.541
   14    HE1  HIS   3           HE1      HIS   3   5.713  -3.644 -11.018
   15    H    TRP   4           H        TRP   4   1.892   1.880 -12.351
   16    HA   TRP   4           HA       TRP   4   0.487   1.573  -9.726
   17   1HB   TRP   4          HB1       TRP   4  -0.085   3.246 -12.194
   18   2HB   TRP   4          HB2       TRP   4  -1.326   2.814 -11.039
   19    HD1  TRP   4           HD1      TRP   4   1.753   5.040 -11.340
   20    HE1  TRP   4           HE1      TRP   4   1.694   6.786  -9.451
   21    HE3  TRP   4           HE3      TRP   4  -2.201   3.214  -8.671
   22    HZ2  TRP   4           HZ2      TRP   4   0.168   7.290  -7.056
   23    HZ3  TRP   4           HZ3      TRP   4  -2.924   4.329  -6.556
   24    HH2  TRP   4           HH2      TRP   4  -1.768   6.367  -5.763
   25    H    GLU   5           H        GLU   5  -0.946  -0.084  -9.514
   26    HA   GLU   5           HA       GLU   5  -2.085  -1.272 -11.988
   27   1HB   GLU   5          HB1       GLU   5  -1.288  -3.004  -9.628
   28   2HB   GLU   5          HB2       GLU   5  -1.961  -3.494 -11.185
   29   1HG   GLU   5          HG1       GLU   5   0.148  -2.556 -12.276
   30   2HG   GLU   5          HG2       GLU   5   0.814  -2.386 -10.640
   31    H    GLY   6           H        GLY   6  -4.229  -0.979 -11.931
   32   1HA   GLY   6          HA1       GLY   6  -6.361  -0.564 -11.216
   33   2HA   GLY   6          HA2       GLY   6  -6.027  -1.619  -9.835
   34    H    ASN   7           H        ASN   7  -5.635  -0.723  -7.858
   35    HA   ASN   7           HA       ASN   7  -5.786   2.256  -7.622
   36   1HB   ASN   7          HB1       ASN   7  -6.728   0.304  -5.513
   37   2HB   ASN   7          HB2       ASN   7  -7.119   2.014  -5.686
   38   1HD2  ASN   7          HD22      ASN   7  -8.424   2.566  -7.828
   39   2HD2  ASN   7          HD21      ASN   7  -9.609   1.311  -8.213
   40    H    LYS   8           H        LYS   8  -3.384   0.002  -7.412
   41    HA   LYS   8           HA       LYS   8  -2.167   1.396  -5.070
   42   1HB   LYS   8          HB1       LYS   8  -2.931  -0.918  -4.507
   43   2HB   LYS   8          HB2       LYS   8  -1.884  -1.540  -5.776
   44   1HG   LYS   8          HG1       LYS   8  -0.811  -1.954  -3.739
   45   2HG   LYS   8          HG2       LYS   8   0.118  -0.682  -4.488
   46   1HD   LYS   8          HD1       LYS   8  -2.003  -0.182  -2.346
   47   2HD   LYS   8          HD2       LYS   8  -0.324  -0.562  -1.962
   48   1HE   LYS   8          HE1       LYS   8   0.488   1.445  -3.033
   49   2HE   LYS   8          HE2       LYS   8  -1.138   1.846  -3.614
   50   1HZ   LYS   8          HZ1       LYS   8  -1.838   1.995  -1.327
   51   2HZ   LYS   8          HZ2       LYS   8  -0.288   1.754  -0.818
   52   3HZ   LYS   8          HZ3       LYS   8  -0.668   3.090  -1.708
   53    H    LEU   9           H        LEU   9  -0.075   1.780  -5.038
   54    HA   LEU   9           HA       LEU   9   1.516   1.954  -7.499
   55   1HB   LEU   9          HB1       LEU   9   1.228   3.875  -5.935
   56   2HB   LEU   9          HB2       LEU   9   1.896   2.875  -4.621
   57    HG   LEU   9           HG       LEU   9   4.065   2.709  -5.918
   58   1HD1  LEU   9          HD11      LEU   9   3.219   3.352  -8.178
   59   2HD1  LEU   9          HD12      LEU   9   2.853   4.982  -7.557
   60   3HD1  LEU   9          HD13      LEU   9   4.527   4.410  -7.637
   61   1HD2  LEU   9          HD21      LEU   9   3.068   5.481  -5.114
   62   2HD2  LEU   9          HD22      LEU   9   3.770   4.258  -4.030
   63   3HD2  LEU   9          HD23      LEU   9   4.774   5.009  -5.280
   64    H    VAL  10           H        VAL  10   2.896   0.307  -7.969
   65    HA   VAL  10           HA       VAL  10   3.900  -1.509  -5.808
   66    HB   VAL  10           HB       VAL  10   3.355  -2.262  -8.714
   67   1HG1  VAL  10          HG11      VAL  10   5.130  -3.613  -7.553
   68   2HG1  VAL  10          HG12      VAL  10   3.962  -4.009  -6.278
   69   3HG1  VAL  10          HG13      VAL  10   3.692  -4.552  -7.948
   70   1HG2  VAL  10          HG21      VAL  10   1.707  -2.837  -6.203
   71   2HG2  VAL  10          HG22      VAL  10   1.188  -1.919  -7.645
   72   3HG2  VAL  10          HG23      VAL  10   1.488  -3.652  -7.765
   73    H    CYS  11           H        CYS  11   6.068  -1.777  -5.685
   74    HA   CYS  11           HA       CYS  11   7.779  -0.682  -7.858
   75   1HB   CYS  11          HB1       CYS  11   8.355  -0.659  -4.891
   76   2HB   CYS  11          HB2       CYS  11   9.427  -0.058  -6.152
   77   1HN   NH2  12          HN1       NH2  12  10.035  -1.613  -7.889
   78   2HN   NH2  12          HN2       NH2  12  10.175  -3.333  -7.526
  Start of MODEL    4
    1   1H    ACE   1          HA1       ACE   1  11.211   2.123 -11.024
    2   2H    ACE   1          HA2       ACE   1  11.249   2.863  -9.400
    3   3H    ACE   1          HA3       ACE   1  11.932   1.244  -9.655
    4    H    CYS   2           H        CYS   2   8.861   3.001 -10.245
    5    HA   CYS   2           HA       CYS   2   7.378   0.643  -9.256
    6   1HB   CYS   2          HB1       CYS   2   6.754   3.510  -8.555
    7   2HB   CYS   2          HB2       CYS   2   6.044   2.062  -7.829
    8    H    HIS   3           H        HIS   3   5.180   0.482  -9.896
    9    HA   HIS   3           HA       HIS   3   4.274   2.228 -12.129
   10   1HB   HIS   3          HB1       HIS   3   3.384   0.302 -13.325
   11   2HB   HIS   3          HB2       HIS   3   5.129   0.228 -13.193
   12    HD1  HIS   3           HD1      HIS   3   5.809  -1.480 -10.799
   13    HD2  HIS   3           HD2      HIS   3   2.304  -2.029 -13.073
   14    HE1  HIS   3           HE1      HIS   3   5.192  -3.950 -10.623
   15    H    TRP   4           H        TRP   4   1.925   2.226 -12.420
   16    HA   TRP   4           HA       TRP   4   0.461   1.841  -9.866
   17   1HB   TRP   4          HB1       TRP   4  -0.125   3.454 -12.354
   18   2HB   TRP   4          HB2       TRP   4  -1.403   2.958 -11.259
   19    HD1  TRP   4           HD1      TRP   4   1.435   5.413 -11.491
   20    HE1  TRP   4           HE1      TRP   4   1.388   6.993  -9.457
   21    HE3  TRP   4           HE3      TRP   4  -2.116   3.049  -8.693
   22    HZ2  TRP   4           HZ2      TRP   4   0.159   7.082  -6.858
   23    HZ3  TRP   4           HZ3      TRP   4  -2.696   3.891  -6.409
   24    HH2  TRP   4           HH2      TRP   4  -1.542   5.881  -5.484
   25    H    GLU   5           H        GLU   5  -0.904   0.296  -9.529
   26    HA   GLU   5           HA       GLU   5  -1.707  -1.536 -11.719
   27   1HB   GLU   5          HB1       GLU   5   0.306  -2.154 -10.086
   28   2HB   GLU   5          HB2       GLU   5  -0.990  -2.546  -8.964
   29   1HG   GLU   5          HG1       GLU   5  -1.964  -3.965 -10.952
   30   2HG   GLU   5          HG2       GLU   5  -0.372  -3.735 -11.691
   31    H    GLY   6           H        GLY   6  -3.745  -0.552 -11.804
   32   1HA   GLY   6          HA1       GLY   6  -5.975  -0.277 -11.339
   33   2HA   GLY   6          HA2       GLY   6  -5.826  -1.542 -10.115
   34    H    ASN   7           H        ASN   7  -5.386  -0.929  -7.942
   35    HA   ASN   7           HA       ASN   7  -6.159   1.890  -7.298
   36   1HB   ASN   7          HB1       ASN   7  -7.059   1.097  -5.250
   37   2HB   ASN   7          HB2       ASN   7  -7.683   0.071  -6.536
   38   1HD2  ASN   7          HD22      ASN   7  -7.851  -2.090  -5.759
   39   2HD2  ASN   7          HD21      ASN   7  -6.620  -2.722  -4.655
   40    H    LYS   8           H        LYS   8  -3.328   0.046  -7.376
   41    HA   LYS   8           HA       LYS   8  -2.101   1.628  -5.143
   42   1HB   LYS   8          HB1       LYS   8  -2.570  -0.348  -4.099
   43   2HB   LYS   8          HB2       LYS   8  -2.451  -1.315  -5.562
   44   1HG   LYS   8          HG1       LYS   8  -0.026  -1.282  -5.483
   45   2HG   LYS   8          HG2       LYS   8  -0.050  -0.250  -4.030
   46   1HD   LYS   8          HD1       LYS   8  -1.172  -2.018  -2.758
   47   2HD   LYS   8          HD2       LYS   8  -1.345  -3.002  -4.225
   48   1HE   LYS   8          HE1       LYS   8   1.385  -2.428  -4.169
   49   2HE   LYS   8          HE2       LYS   8   0.996  -2.632  -2.453
   50   1HZ   LYS   8          HZ1       LYS   8   0.397  -4.547  -4.599
   51   2HZ   LYS   8          HZ2       LYS   8   1.614  -4.691  -3.497
   52   3HZ   LYS   8          HZ3       LYS   8   0.039  -4.759  -3.004
   53    H    LEU   9           H        LEU   9   0.150   1.729  -5.066
   54    HA   LEU   9           HA       LEU   9   1.607   1.871  -7.642
   55   1HB   LEU   9          HB1       LEU   9   1.502   3.842  -6.128
   56   2HB   LEU   9          HB2       LEU   9   2.143   2.863  -4.815
   57    HG   LEU   9           HG       LEU   9   4.258   2.534  -6.254
   58   1HD1  LEU   9          HD11      LEU   9   3.013   4.892  -7.745
   59   2HD1  LEU   9          HD12      LEU   9   4.695   4.374  -7.886
   60   3HD1  LEU   9          HD13      LEU   9   3.400   3.291  -8.431
   61   1HD2  LEU   9          HD21      LEU   9   4.118   4.022  -4.274
   62   2HD2  LEU   9          HD22      LEU   9   5.183   4.686  -5.519
   63   3HD2  LEU   9          HD23      LEU   9   3.544   5.347  -5.308
   64    H    VAL  10           H        VAL  10   2.706   0.028  -8.156
   65    HA   VAL  10           HA       VAL  10   3.803  -1.767  -6.017
   66    HB   VAL  10           HB       VAL  10   3.169  -2.343  -8.934
   67   1HG1  VAL  10          HG11      VAL  10   5.207  -3.603  -8.220
   68   2HG1  VAL  10          HG12      VAL  10   4.328  -4.208  -6.802
   69   3HG1  VAL  10          HG13      VAL  10   3.822  -4.670  -8.441
   70   1HG2  VAL  10          HG21      VAL  10   1.983  -3.459  -6.351
   71   2HG2  VAL  10          HG22      VAL  10   1.164  -2.346  -7.478
   72   3HG2  VAL  10          HG23      VAL  10   1.576  -3.983  -7.995
   73    H    CYS  11           H        CYS  11   5.849  -1.355  -5.544
   74    HA   CYS  11           HA       CYS  11   7.789  -0.566  -7.667
   75   1HB   CYS  11          HB1       CYS  11   8.164  -0.683  -4.667
   76   2HB   CYS  11          HB2       CYS  11   9.270   0.006  -5.851
   77   1HN   NH2  12          HN1       NH2  12   9.612  -1.885  -8.124
   78   2HN   NH2  12          HN2       NH2  12   9.721  -3.521  -7.469
  Start of MODEL    5
    1   1H    ACE   1          HA1       ACE   1  10.821   0.052 -11.772
    2   2H    ACE   1          HA2       ACE   1  11.454   0.675 -10.226
    3   3H    ACE   1          HA3       ACE   1  11.323  -1.075 -10.494
    4    H    CYS   2           H        CYS   2   9.299   1.845 -10.653
    5    HA   CYS   2           HA       CYS   2   7.122   0.419  -9.246
    6   1HB   CYS   2          HB1       CYS   2   7.941   3.308  -8.995
    7   2HB   CYS   2          HB2       CYS   2   6.603   2.573  -8.120
    8    H    HIS   3           H        HIS   3   5.042   0.748  -9.919
    9    HA   HIS   3           HA       HIS   3   4.433   2.802 -11.938
   10   1HB   HIS   3          HB1       HIS   3   3.465   1.160 -13.463
   11   2HB   HIS   3          HB2       HIS   3   5.165   0.913 -13.253
   12    HD1  HIS   3           HD1      HIS   3   5.807  -1.332 -11.562
   13    HD2  HIS   3           HD2      HIS   3   1.853  -0.827 -12.938
   14    HE1  HIS   3           HE1      HIS   3   4.718  -3.642 -11.543
   15    H    TRP   4           H        TRP   4   1.894   2.737 -12.368
   16    HA   TRP   4           HA       TRP   4   0.507   2.177  -9.775
   17   1HB   TRP   4          HB1       TRP   4  -0.273   3.959 -12.087
   18   2HB   TRP   4          HB2       TRP   4  -1.405   3.385 -10.879
   19    HD1  TRP   4           HD1      TRP   4   1.460   5.816 -11.268
   20    HE1  TRP   4           HE1      TRP   4   1.767   7.171  -9.097
   21    HE3  TRP   4           HE3      TRP   4  -2.043   3.524  -8.386
   22    HZ2  TRP   4           HZ2      TRP   4   0.686   7.192  -6.422
   23    HZ3  TRP   4           HZ3      TRP   4  -2.544   4.359  -6.079
   24    HH2  TRP   4           HH2      TRP   4  -1.157   6.170  -5.093
   25    H    GLU   5           H        GLU   5  -0.609   0.409  -9.499
   26    HA   GLU   5           HA       GLU   5  -1.542  -1.167 -11.842
   27   1HB   GLU   5          HB1       GLU   5   0.667  -1.866 -10.533
   28   2HB   GLU   5          HB2       GLU   5  -0.531  -2.496  -9.384
   29   1HG   GLU   5          HG1       GLU   5  -0.261  -3.326 -12.280
   30   2HG   GLU   5          HG2       GLU   5   0.288  -4.232 -10.870
   31    H    GLY   6           H        GLY   6  -3.676  -1.139 -11.724
   32   1HA   GLY   6          HA1       GLY   6  -5.823  -1.571 -10.977
   33   2HA   GLY   6          HA2       GLY   6  -5.109  -2.261  -9.498
   34    H    ASN   7           H        ASN   7  -4.765  -1.029  -7.760
   35    HA   ASN   7           HA       ASN   7  -5.897   1.724  -7.619
   36   1HB   ASN   7          HB1       ASN   7  -7.275  -0.599  -6.744
   37   2HB   ASN   7          HB2       ASN   7  -6.610   0.079  -5.273
   38   1HD2  ASN   7          HD22      ASN   7  -7.203   2.316  -4.718
   39   2HD2  ASN   7          HD21      ASN   7  -8.708   2.938  -5.432
   40    H    LYS   8           H        LYS   8  -3.097   0.139  -7.356
   41    HA   LYS   8           HA       LYS   8  -2.167   1.793  -5.079
   42   1HB   LYS   8          HB1       LYS   8  -2.775  -0.726  -4.515
   43   2HB   LYS   8          HB2       LYS   8  -1.278  -1.078  -5.385
   44   1HG   LYS   8          HG1       LYS   8  -0.132   0.558  -3.718
   45   2HG   LYS   8          HG2       LYS   8  -1.679   0.633  -2.877
   46   1HD   LYS   8          HD1       LYS   8  -0.174  -0.934  -1.772
   47   2HD   LYS   8          HD2       LYS   8  -1.556  -1.807  -2.454
   48   1HE   LYS   8          HE1       LYS   8  -0.152  -2.433  -4.424
   49   2HE   LYS   8          HE2       LYS   8   1.235  -1.597  -3.685
   50   1HZ   LYS   8          HZ1       LYS   8  -0.191  -3.734  -2.278
   51   2HZ   LYS   8          HZ2       LYS   8   0.963  -4.083  -3.392
   52   3HZ   LYS   8          HZ3       LYS   8   1.360  -3.203  -2.061
   53    H    LEU   9           H        LEU   9   0.055   2.186  -5.041
   54    HA   LEU   9           HA       LEU   9   1.526   2.135  -7.565
   55   1HB   LEU   9          HB1       LEU   9   1.631   4.035  -5.872
   56   2HB   LEU   9          HB2       LEU   9   2.270   2.893  -4.689
   57    HG   LEU   9           HG       LEU   9   4.133   2.521  -6.639
   58   1HD1  LEU   9          HD11      LEU   9   2.941   4.269  -8.071
   59   2HD1  LEU   9          HD12      LEU   9   3.505   5.478  -6.889
   60   3HD1  LEU   9          HD13      LEU   9   4.683   4.509  -7.800
   61   1HD2  LEU   9          HD21      LEU   9   4.132   4.782  -4.605
   62   2HD2  LEU   9          HD22      LEU   9   4.689   3.108  -4.344
   63   3HD2  LEU   9          HD23      LEU   9   5.557   4.171  -5.460
   64    H    VAL  10           H        VAL  10   2.549   0.385  -8.245
   65    HA   VAL  10           HA       VAL  10   3.366  -1.732  -6.310
   66    HB   VAL  10           HB       VAL  10   2.562  -1.892  -9.228
   67   1HG1  VAL  10          HG11      VAL  10   3.589  -4.148  -7.434
   68   2HG1  VAL  10          HG12      VAL  10   2.876  -4.320  -9.054
   69   3HG1  VAL  10          HG13      VAL  10   4.414  -3.505  -8.877
   70   1HG2  VAL  10          HG21      VAL  10   1.450  -2.853  -6.538
   71   2HG2  VAL  10          HG22      VAL  10   0.693  -1.762  -7.698
   72   3HG2  VAL  10          HG23      VAL  10   0.886  -3.510  -8.072
   73    H    CYS  11           H        CYS  11   5.305  -1.314  -5.665
   74    HA   CYS  11           HA       CYS  11   7.474  -0.871  -7.637
   75   1HB   CYS  11          HB1       CYS  11   7.287  -0.668  -4.592
   76   2HB   CYS  11          HB2       CYS  11   8.804  -0.513  -5.453
   77   1HN   NH2  12          HN1       NH2  12   8.870  -4.076  -7.262
   78   2HN   NH2  12          HN2       NH2  12   8.675  -2.635  -8.273
  Start of MODEL    6
    1   1H    ACE   1          HA1       ACE   1  11.758   2.333 -10.017
    2   2H    ACE   1          HA2       ACE   1  12.218   0.621 -10.089
    3   3H    ACE   1          HA3       ACE   1  11.547   1.410 -11.532
    4    H    CYS   2           H        CYS   2   9.366   2.736 -10.621
    5    HA   CYS   2           HA       CYS   2   7.638   0.642  -9.416
    6   1HB   CYS   2          HB1       CYS   2   7.468   3.600  -8.839
    7   2HB   CYS   2          HB2       CYS   2   6.541   2.341  -8.024
    8    H    HIS   3           H        HIS   3   5.390   0.825  -9.752
    9    HA   HIS   3           HA       HIS   3   4.395   2.522 -11.911
   10   1HB   HIS   3          HB1       HIS   3   3.560   0.622 -13.228
   11   2HB   HIS   3          HB2       HIS   3   5.308   0.660 -13.167
   12    HD1  HIS   3           HD1      HIS   3   6.287  -1.158 -11.063
   13    HD2  HIS   3           HD2      HIS   3   2.584  -1.757 -12.965
   14    HE1  HIS   3           HE1      HIS   3   5.783  -3.663 -10.917
   15    H    TRP   4           H        TRP   4   2.003   1.761 -12.310
   16    HA   TRP   4           HA       TRP   4   0.597   1.720  -9.666
   17   1HB   TRP   4          HB1       TRP   4   0.448   3.534 -12.081
   18   2HB   TRP   4          HB2       TRP   4  -0.946   3.279 -11.056
   19    HD1  TRP   4           HD1      TRP   4   2.286   5.190 -11.177
   20    HE1  TRP   4           HE1      TRP   4   2.363   6.819  -9.187
   21    HE3  TRP   4           HE3      TRP   4  -1.558   3.271  -8.419
   22    HZ2  TRP   4           HZ2      TRP   4   0.738   7.407  -6.852
   23    HZ3  TRP   4           HZ3      TRP   4  -2.280   4.365  -6.311
   24    HH2  TRP   4           HH2      TRP   4  -1.182   6.473  -5.559
   25    H    GLU   5           H        GLU   5  -0.948   0.161  -9.503
   26    HA   GLU   5           HA       GLU   5  -2.194  -0.920 -11.987
   27   1HB   GLU   5          HB1       GLU   5  -1.073  -2.697  -9.782
   28   2HB   GLU   5          HB2       GLU   5  -1.885  -3.197 -11.272
   29   1HG   GLU   5          HG1       GLU   5   0.036  -1.992 -12.520
   30   2HG   GLU   5          HG2       GLU   5   0.875  -1.973 -10.960
   31    H    GLY   6           H        GLY   6  -4.334  -1.588 -11.731
   32   1HA   GLY   6          HA1       GLY   6  -6.462  -1.343 -10.891
   33   2HA   GLY   6          HA2       GLY   6  -5.822  -1.961  -9.361
   34    H    ASN   7           H        ASN   7  -5.625  -0.608  -7.703
   35    HA   ASN   7           HA       ASN   7  -5.542   2.346  -8.054
   36   1HB   ASN   7          HB1       ASN   7  -7.064   2.575  -6.095
   37   2HB   ASN   7          HB2       ASN   7  -7.834   1.815  -7.483
   38   1HD2  ASN   7          HD22      ASN   7  -6.207   1.056  -4.388
   39   2HD2  ASN   7          HD21      ASN   7  -7.165  -0.430  -4.131
   40    H    LYS   8           H        LYS   8  -3.384   0.341  -7.630
   41    HA   LYS   8           HA       LYS   8  -2.323   1.194  -4.974
   42   1HB   LYS   8          HB1       LYS   8  -3.268  -1.129  -5.028
   43   2HB   LYS   8          HB2       LYS   8  -2.159  -1.545  -6.333
   44   1HG   LYS   8          HG1       LYS   8  -0.239  -1.371  -4.889
   45   2HG   LYS   8          HG2       LYS   8  -1.197  -0.622  -3.592
   46   1HD   LYS   8          HD1       LYS   8  -2.530  -2.703  -3.381
   47   2HD   LYS   8          HD2       LYS   8  -1.571  -3.465  -4.652
   48   1HE   LYS   8          HE1       LYS   8  -0.542  -2.535  -1.933
   49   2HE   LYS   8          HE2       LYS   8  -0.927  -4.198  -2.395
   50   1HZ   LYS   8          HZ1       LYS   8   0.787  -4.004  -4.104
   51   2HZ   LYS   8          HZ2       LYS   8   1.222  -2.535  -3.485
   52   3HZ   LYS   8          HZ3       LYS   8   1.362  -3.895  -2.564
   53    H    LEU   9           H        LEU   9  -0.155   1.482  -4.797
   54    HA   LEU   9           HA       LEU   9   1.477   1.886  -7.229
   55   1HB   LEU   9          HB1       LEU   9   1.236   3.620  -5.477
   56   2HB   LEU   9          HB2       LEU   9   1.952   2.551  -4.281
   57    HG   LEU   9           HG       LEU   9   3.515   3.134  -6.811
   58   1HD1  LEU   9          HD11      LEU   9   3.172   5.068  -4.482
   59   2HD1  LEU   9          HD12      LEU   9   4.451   5.184  -5.712
   60   3HD1  LEU   9          HD13      LEU   9   2.756   5.348  -6.188
   61   1HD2  LEU   9          HD21      LEU   9   4.315   2.836  -3.875
   62   2HD2  LEU   9          HD22      LEU   9   4.500   1.590  -5.126
   63   3HD2  LEU   9          HD23      LEU   9   5.429   3.089  -5.230
   64    H    VAL  10           H        VAL  10   2.970   0.380  -7.868
   65    HA   VAL  10           HA       VAL  10   3.973  -1.597  -5.875
   66    HB   VAL  10           HB       VAL  10   3.575  -2.412  -8.761
   67   1HG1  VAL  10          HG11      VAL  10   3.892  -3.898  -6.107
   68   2HG1  VAL  10          HG12      VAL  10   3.647  -4.675  -7.680
   69   3HG1  VAL  10          HG13      VAL  10   5.120  -3.745  -7.383
   70   1HG2  VAL  10          HG21      VAL  10   1.553  -2.877  -6.532
   71   2HG2  VAL  10          HG22      VAL  10   1.287  -1.923  -8.020
   72   3HG2  VAL  10          HG23      VAL  10   1.557  -3.660  -8.127
   73    H    CYS  11           H        CYS  11   6.087  -1.476  -5.633
   74    HA   CYS  11           HA       CYS  11   7.816  -0.499  -7.852
   75   1HB   CYS  11          HB1       CYS  11   8.350  -0.711  -4.884
   76   2HB   CYS  11          HB2       CYS  11   9.519  -0.177  -6.090
   77   1HN   NH2  12          HN1       NH2  12   9.618  -1.718  -8.561
   78   2HN   NH2  12          HN2       NH2  12   9.798  -3.404  -8.076
  Start of MODEL    7
    1   1H    ACE   1          HA1       ACE   1  10.845   2.832 -11.234
    2   2H    ACE   1          HA2       ACE   1  11.822   2.022  -9.985
    3   3H    ACE   1          HA3       ACE   1  11.321   1.135 -11.443
    4    H    CYS   2           H        CYS   2   8.767   3.054 -10.656
    5    HA   CYS   2           HA       CYS   2   7.401   0.826  -9.337
    6   1HB   CYS   2          HB1       CYS   2   7.054   3.714  -8.505
    7   2HB   CYS   2          HB2       CYS   2   6.252   2.323  -7.760
    8    H    HIS   3           H        HIS   3   5.177   0.740  -9.804
    9    HA   HIS   3           HA       HIS   3   4.090   2.470 -11.932
   10   1HB   HIS   3          HB1       HIS   3   3.387   0.570 -13.288
   11   2HB   HIS   3          HB2       HIS   3   5.124   0.654 -13.176
   12    HD1  HIS   3           HD1      HIS   3   5.687  -1.108 -10.564
   13    HD2  HIS   3           HD2      HIS   3   2.754  -1.939 -13.473
   14    HE1  HIS   3           HE1      HIS   3   5.401  -3.620 -10.607
   15    H    TRP   4           H        TRP   4   1.691   1.436 -12.361
   16    HA   TRP   4           HA       TRP   4   0.411   1.214  -9.660
   17   1HB   TRP   4          HB1       TRP   4  -0.363   2.917 -12.041
   18   2HB   TRP   4          HB2       TRP   4  -1.482   2.471 -10.767
   19    HD1  TRP   4           HD1      TRP   4   1.477   4.754 -11.448
   20    HE1  TRP   4           HE1      TRP   4   1.624   6.513  -9.579
   21    HE3  TRP   4           HE3      TRP   4  -2.026   2.852  -8.260
   22    HZ2  TRP   4           HZ2      TRP   4   0.333   7.070  -7.065
   23    HZ3  TRP   4           HZ3      TRP   4  -2.559   4.022  -6.119
   24    HH2  TRP   4           HH2      TRP   4  -1.403   6.136  -5.535
   25    H    GLU   5           H        GLU   5  -0.768  -0.527  -9.419
   26    HA   GLU   5           HA       GLU   5  -1.984  -1.818 -11.835
   27   1HB   GLU   5          HB1       GLU   5  -1.046  -3.202  -9.299
   28   2HB   GLU   5          HB2       GLU   5  -2.023  -3.930 -10.594
   29   1HG   GLU   5          HG1       GLU   5  -0.212  -3.333 -12.240
   30   2HG   GLU   5          HG2       GLU   5   0.794  -2.790 -10.893
   31    H    GLY   6           H        GLY   6  -3.757  -0.679 -11.911
   32   1HA   GLY   6          HA1       GLY   6  -5.763   0.291 -11.390
   33   2HA   GLY   6          HA2       GLY   6  -5.964  -0.936 -10.126
   34    H    ASN   7           H        ASN   7  -6.141  -0.109  -8.143
   35    HA   ASN   7           HA       ASN   7  -5.415   2.692  -7.624
   36   1HB   ASN   7          HB1       ASN   7  -7.684   1.402  -7.159
   37   2HB   ASN   7          HB2       ASN   7  -6.887   0.921  -5.662
   38   1HD2  ASN   7          HD22      ASN   7  -5.565   3.194  -4.849
   39   2HD2  ASN   7          HD21      ASN   7  -6.745   4.532  -4.707
   40    H    LYS   8           H        LYS   8  -3.361   0.316  -7.618
   41    HA   LYS   8           HA       LYS   8  -2.173   0.896  -4.934
   42   1HB   LYS   8          HB1       LYS   8  -3.361  -1.393  -5.368
   43   2HB   LYS   8          HB2       LYS   8  -1.951  -1.755  -6.359
   44   1HG   LYS   8          HG1       LYS   8  -0.550  -1.101  -4.231
   45   2HG   LYS   8          HG2       LYS   8  -2.103  -1.120  -3.380
   46   1HD   LYS   8          HD1       LYS   8  -1.148  -3.287  -3.049
   47   2HD   LYS   8          HD2       LYS   8  -2.433  -3.503  -4.256
   48   1HE   LYS   8          HE1       LYS   8  -0.522  -3.150  -6.012
   49   2HE   LYS   8          HE2       LYS   8   0.577  -3.380  -4.645
   50   1HZ   LYS   8          HZ1       LYS   8  -0.772  -5.496  -4.315
   51   2HZ   LYS   8          HZ2       LYS   8  -1.261  -5.270  -5.875
   52   3HZ   LYS   8          HZ3       LYS   8   0.341  -5.446  -5.533
   53    H    LEU   9           H        LEU   9  -0.210   1.718  -4.993
   54    HA   LEU   9           HA       LEU   9   1.475   1.773  -7.363
   55   1HB   LEU   9          HB1       LEU   9   1.333   3.654  -5.686
   56   2HB   LEU   9          HB2       LEU   9   1.947   2.551  -4.444
   57    HG   LEU   9           HG       LEU   9   4.081   2.325  -5.781
   58   1HD1  LEU   9          HD11      LEU   9   3.144   3.142  -8.000
   59   2HD1  LEU   9          HD12      LEU   9   3.070   4.773  -7.306
   60   3HD1  LEU   9          HD13      LEU   9   4.628   3.951  -7.493
   61   1HD2  LEU   9          HD21      LEU   9   3.868   3.873  -3.846
   62   2HD2  LEU   9          HD22      LEU   9   4.976   4.503  -5.077
   63   3HD2  LEU   9          HD23      LEU   9   3.332   5.164  -4.940
   64    H    VAL  10           H        VAL  10   2.940   0.354  -7.937
   65    HA   VAL  10           HA       VAL  10   3.943  -1.708  -6.012
   66    HB   VAL  10           HB       VAL  10   3.233  -2.212  -8.930
   67   1HG1  VAL  10          HG11      VAL  10   4.045  -4.064  -6.631
   68   2HG1  VAL  10          HG12      VAL  10   3.521  -4.593  -8.240
   69   3HG1  VAL  10          HG13      VAL  10   5.033  -3.694  -8.061
   70   1HG2  VAL  10          HG21      VAL  10   1.785  -2.906  -6.350
   71   2HG2  VAL  10          HG22      VAL  10   1.148  -1.920  -7.697
   72   3HG2  VAL  10          HG23      VAL  10   1.407  -3.645  -7.915
   73    H    CYS  11           H        CYS  11   5.973  -1.320  -5.636
   74    HA   CYS  11           HA       CYS  11   7.844  -0.312  -7.727
   75   1HB   CYS  11          HB1       CYS  11   8.096  -0.673  -4.725
   76   2HB   CYS  11          HB2       CYS  11   9.376  -0.072  -5.772
   77   1HN   NH2  12          HN1       NH2  12  10.042  -1.333  -7.816
   78   2HN   NH2  12          HN2       NH2  12  10.146  -3.071  -7.544
  Start of MODEL    8
    1   1H    ACE   1          HA1       ACE   1  10.970   2.972 -11.179
    2   2H    ACE   1          HA2       ACE   1  11.885   2.110  -9.920
    3   3H    ACE   1          HA3       ACE   1  11.443   1.278 -11.426
    4    H    CYS   2           H        CYS   2   8.791   2.985 -10.998
    5    HA   CYS   2           HA       CYS   2   7.475   0.912  -9.380
    6   1HB   CYS   2          HB1       CYS   2   6.915   3.886  -9.297
    7   2HB   CYS   2          HB2       CYS   2   6.039   2.688  -8.344
    8    H    HIS   3           H        HIS   3   5.203   0.608  -9.828
    9    HA   HIS   3           HA       HIS   3   4.029   2.048 -12.114
   10   1HB   HIS   3          HB1       HIS   3   3.275   0.093 -13.254
   11   2HB   HIS   3          HB2       HIS   3   5.020  -0.037 -13.094
   12    HD1  HIS   3           HD1      HIS   3   5.845  -1.846 -11.109
   13    HD2  HIS   3           HD2      HIS   3   1.795  -1.884 -12.264
   14    HE1  HIS   3           HE1      HIS   3   4.864  -4.062 -10.291
   15    H    TRP   4           H        TRP   4   1.686   1.546 -12.310
   16    HA   TRP   4           HA       TRP   4   0.375   1.361  -9.631
   17   1HB   TRP   4          HB1       TRP   4  -0.215   2.943 -12.120
   18   2HB   TRP   4          HB2       TRP   4  -1.494   2.529 -10.986
   19    HD1  TRP   4           HD1      TRP   4   1.598   4.722 -11.289
   20    HE1  TRP   4           HE1      TRP   4   1.743   6.305  -9.264
   21    HE3  TRP   4           HE3      TRP   4  -2.297   2.891  -8.520
   22    HZ2  TRP   4           HZ2      TRP   4   0.422   6.654  -6.737
   23    HZ3  TRP   4           HZ3      TRP   4  -2.781   3.809  -6.265
   24    HH2  TRP   4           HH2      TRP   4  -1.443   5.697  -5.369
   25    H    GLU   5           H        GLU   5  -1.099  -0.160  -9.281
   26    HA   GLU   5           HA       GLU   5  -1.932  -2.035 -11.474
   27   1HB   GLU   5          HB1       GLU   5  -1.996  -2.461  -8.467
   28   2HB   GLU   5          HB2       GLU   5  -2.352  -3.658  -9.714
   29   1HG   GLU   5          HG1       GLU   5   0.000  -3.584 -10.460
   30   2HG   GLU   5          HG2       GLU   5   0.378  -2.386  -9.209
   31    H    GLY   6           H        GLY   6  -3.354   0.073 -11.833
   32   1HA   GLY   6          HA1       GLY   6  -5.490   1.030 -11.794
   33   2HA   GLY   6          HA2       GLY   6  -6.054  -0.346 -10.831
   34    H    ASN   7           H        ASN   7  -5.758  -0.322  -8.587
   35    HA   ASN   7           HA       ASN   7  -5.850   2.405  -7.383
   36   1HB   ASN   7          HB1       ASN   7  -6.987  -0.296  -6.587
   37   2HB   ASN   7          HB2       ASN   7  -6.920   1.043  -5.450
   38   1HD2  ASN   7          HD22      ASN   7  -8.459   2.706  -5.572
   39   2HD2  ASN   7          HD21      ASN   7  -9.693   2.672  -6.838
   40    H    LYS   8           H        LYS   8  -3.557  -0.125  -7.493
   41    HA   LYS   8           HA       LYS   8  -2.340   0.759  -4.878
   42   1HB   LYS   8          HB1       LYS   8  -2.171  -1.886  -6.362
   43   2HB   LYS   8          HB2       LYS   8  -1.021  -1.417  -5.117
   44   1HG   LYS   8          HG1       LYS   8  -2.826  -1.252  -3.447
   45   2HG   LYS   8          HG2       LYS   8  -4.019  -1.680  -4.681
   46   1HD   LYS   8          HD1       LYS   8  -3.449  -3.662  -3.354
   47   2HD   LYS   8          HD2       LYS   8  -2.924  -3.858  -5.026
   48   1HE   LYS   8          HE1       LYS   8  -1.232  -4.726  -3.483
   49   2HE   LYS   8          HE2       LYS   8  -0.597  -3.354  -4.392
   50   1HZ   LYS   8          HZ1       LYS   8  -1.612  -3.254  -1.637
   51   2HZ   LYS   8          HZ2       LYS   8  -0.024  -3.227  -2.090
   52   3HZ   LYS   8          HZ3       LYS   8  -1.014  -1.971  -2.480
   53    H    LEU   9           H        LEU   9  -0.083   0.940  -4.755
   54    HA   LEU   9           HA       LEU   9   1.376   1.515  -7.280
   55   1HB   LEU   9          HB1       LEU   9   1.107   3.435  -5.628
   56   2HB   LEU   9          HB2       LEU   9   1.826   2.409  -4.385
   57    HG   LEU   9           HG       LEU   9   3.963   2.340  -5.723
   58   1HD1  LEU   9          HD11      LEU   9   3.010   3.007  -7.962
   59   2HD1  LEU   9          HD12      LEU   9   2.711   4.635  -7.294
   60   3HD1  LEU   9          HD13      LEU   9   4.362   4.021  -7.442
   61   1HD2  LEU   9          HD21      LEU   9   3.657   3.881  -3.817
   62   2HD2  LEU   9          HD22      LEU   9   4.672   4.604  -5.073
   63   3HD2  LEU   9          HD23      LEU   9   2.977   5.109  -4.912
   64    H    VAL  10           H        VAL  10   3.110   0.199  -7.764
   65    HA   VAL  10           HA       VAL  10   4.361  -1.399  -5.569
   66    HB   VAL  10           HB       VAL  10   3.402  -2.465  -8.245
   67   1HG1  VAL  10          HG11      VAL  10   5.306  -3.782  -6.248
   68   2HG1  VAL  10          HG12      VAL  10   4.525  -4.605  -7.614
   69   3HG1  VAL  10          HG13      VAL  10   5.701  -3.331  -7.922
   70   1HG2  VAL  10          HG21      VAL  10   2.961  -3.295  -5.338
   71   2HG2  VAL  10          HG22      VAL  10   1.749  -2.609  -6.431
   72   3HG2  VAL  10          HG23      VAL  10   2.392  -4.220  -6.750
   73    H    CYS  11           H        CYS  11   6.530  -1.463  -5.595
   74    HA   CYS  11           HA       CYS  11   8.014  -0.242  -7.863
   75   1HB   CYS  11          HB1       CYS  11   8.507   0.127  -4.899
   76   2HB   CYS  11          HB2       CYS  11   9.497   0.799  -6.187
   77   1HN   NH2  12          HN1       NH2  12  10.708  -2.522  -7.391
   78   2HN   NH2  12          HN2       NH2  12  10.301  -0.911  -7.999
  Start of MODEL    9
    1   1H    ACE   1          HA1       ACE   1  11.090   1.166 -11.691
    2   2H    ACE   1          HA2       ACE   1  11.754   1.085 -10.032
    3   3H    ACE   1          HA3       ACE   1  11.434  -0.406 -10.937
    4    H    CYS   2           H        CYS   2   9.176   2.329 -10.978
    5    HA   CYS   2           HA       CYS   2   7.310   0.733  -9.321
    6   1HB   CYS   2          HB1       CYS   2   7.722   3.720  -9.250
    7   2HB   CYS   2          HB2       CYS   2   6.473   2.878  -8.335
    8    H    HIS   3           H        HIS   3   5.103   0.922  -9.688
    9    HA   HIS   3           HA       HIS   3   4.097   2.212 -12.120
   10   1HB   HIS   3          HB1       HIS   3   3.159   0.163 -13.021
   11   2HB   HIS   3          HB2       HIS   3   4.895   0.029 -12.936
   12    HD1  HIS   3           HD1      HIS   3   5.797  -1.676 -10.871
   13    HD2  HIS   3           HD2      HIS   3   1.683  -1.626 -11.763
   14    HE1  HIS   3           HE1      HIS   3   4.812  -3.868  -9.969
   15    H    TRP   4           H        TRP   4   1.739   2.021 -12.251
   16    HA   TRP   4           HA       TRP   4   0.368   1.846  -9.591
   17   1HB   TRP   4          HB1       TRP   4  -0.193   3.368 -12.143
   18   2HB   TRP   4          HB2       TRP   4  -1.443   3.034 -10.956
   19    HD1  TRP   4           HD1      TRP   4   1.635   5.185 -11.491
   20    HE1  TRP   4           HE1      TRP   4   1.729   6.995  -9.665
   21    HE3  TRP   4           HE3      TRP   4  -1.887   3.310  -8.319
   22    HZ2  TRP   4           HZ2      TRP   4   0.349   7.622  -7.210
   23    HZ3  TRP   4           HZ3      TRP   4  -2.449   4.502  -6.205
   24    HH2  TRP   4           HH2      TRP   4  -1.368   6.677  -5.665
   25    H    GLU   5           H        GLU   5  -0.765   0.033  -9.216
   26    HA   GLU   5           HA       GLU   5  -1.030  -1.889 -11.450
   27   1HB   GLU   5          HB1       GLU   5   0.142  -2.287  -9.177
   28   2HB   GLU   5          HB2       GLU   5  -1.479  -2.425  -8.500
   29   1HG   GLU   5          HG1       GLU   5  -1.897  -4.323 -10.167
   30   2HG   GLU   5          HG2       GLU   5  -0.223  -4.151 -10.688
   31    H    GLY   6           H        GLY   6  -2.893   0.385 -10.998
   32   1HA   GLY   6          HA1       GLY   6  -5.122   0.716 -11.657
   33   2HA   GLY   6          HA2       GLY   6  -5.421  -1.016 -11.509
   34    H    ASN   7           H        ASN   7  -3.998  -0.013  -8.699
   35    HA   ASN   7           HA       ASN   7  -6.465   0.773  -7.234
   36   1HB   ASN   7          HB1       ASN   7  -5.913  -1.230  -5.645
   37   2HB   ASN   7          HB2       ASN   7  -6.784  -1.530  -7.148
   38   1HD2  ASN   7          HD21      ASN   7  -6.079  -3.436  -8.134
   39   2HD2  ASN   7          HD22      ASN   7  -4.355  -3.794  -8.247
   40    H    LYS   8           H        LYS   8  -3.070  -0.273  -6.748
   41    HA   LYS   8           HA       LYS   8  -2.521   2.243  -5.300
   42   1HB   LYS   8          HB1       LYS   8  -2.112   1.328  -3.327
   43   2HB   LYS   8          HB2       LYS   8  -3.091   0.001  -3.875
   44   1HG   LYS   8          HG1       LYS   8  -0.052   0.095  -3.860
   45   2HG   LYS   8          HG2       LYS   8  -1.065  -0.721  -2.704
   46   1HD   LYS   8          HD1       LYS   8  -1.030  -1.457  -5.659
   47   2HD   LYS   8          HD2       LYS   8  -0.018  -2.212  -4.411
   48   1HE   LYS   8          HE1       LYS   8  -2.006  -2.907  -3.160
   49   2HE   LYS   8          HE2       LYS   8  -3.050  -2.151  -4.385
   50   1HZ   LYS   8          HZ1       LYS   8  -2.083  -3.638  -6.001
   51   2HZ   LYS   8          HZ2       LYS   8  -1.194  -4.383  -4.825
   52   3HZ   LYS   8          HZ3       LYS   8  -2.844  -4.463  -4.794
   53    H    LEU   9           H        LEU   9  -0.059   2.233  -4.771
   54    HA   LEU   9           HA       LEU   9   1.412   2.100  -7.318
   55   1HB   LEU   9          HB1       LEU   9   1.317   4.091  -5.820
   56   2HB   LEU   9          HB2       LEU   9   2.118   3.184  -4.550
   57    HG   LEU   9           HG       LEU   9   3.563   3.294  -7.189
   58   1HD1  LEU   9          HD11      LEU   9   2.620   5.578  -7.007
   59   2HD1  LEU   9          HD12      LEU   9   3.305   5.732  -5.375
   60   3HD1  LEU   9          HD13      LEU   9   4.374   5.581  -6.790
   61   1HD2  LEU   9          HD21      LEU   9   4.384   3.699  -4.271
   62   2HD2  LEU   9          HD22      LEU   9   4.687   2.259  -5.267
   63   3HD2  LEU   9          HD23      LEU   9   5.498   3.788  -5.643
   64    H    VAL  10           H        VAL  10   2.783   0.464  -7.785
   65    HA   VAL  10           HA       VAL  10   3.869  -1.250  -5.585
   66    HB   VAL  10           HB       VAL  10   2.815  -2.111  -8.303
   67   1HG1  VAL  10          HG11      VAL  10   4.899  -3.408  -7.708
   68   2HG1  VAL  10          HG12      VAL  10   4.133  -3.862  -6.171
   69   3HG1  VAL  10          HG13      VAL  10   3.449  -4.397  -7.722
   70   1HG2  VAL  10          HG21      VAL  10   1.948  -2.683  -5.454
   71   2HG2  VAL  10          HG22      VAL  10   0.998  -1.937  -6.770
   72   3HG2  VAL  10          HG23      VAL  10   1.403  -3.651  -6.833
   73    H    CYS  11           H        CYS  11   5.994  -1.965  -5.908
   74    HA   CYS  11           HA       CYS  11   7.427  -0.945  -8.268
   75   1HB   CYS  11          HB1       CYS  11   8.565  -0.872  -5.468
   76   2HB   CYS  11          HB2       CYS  11   9.348  -0.281  -6.929
   77   1HN   NH2  12          HN1       NH2  12   9.339  -2.255  -8.803
   78   2HN   NH2  12          HN2       NH2  12   9.314  -3.950  -8.289
  Start of MODEL   10
    1   1H    ACE   1          HA1       ACE   1  11.841   0.727 -10.344
    2   2H    ACE   1          HA2       ACE   1  11.147  -0.255 -11.651
    3   3H    ACE   1          HA3       ACE   1  11.021   1.518 -11.712
    4    H    CYS   2           H        CYS   2   8.985   2.182 -11.243
    5    HA   CYS   2           HA       CYS   2   7.332   0.585  -9.419
    6   1HB   CYS   2          HB1       CYS   2   7.728   3.579  -9.281
    7   2HB   CYS   2          HB2       CYS   2   6.525   2.717  -8.328
    8    H    HIS   3           H        HIS   3   5.088   0.780  -9.766
    9    HA   HIS   3           HA       HIS   3   4.116   2.398 -12.018
   10   1HB   HIS   3          HB1       HIS   3   3.032   0.435 -13.079
   11   2HB   HIS   3          HB2       HIS   3   4.777   0.412 -13.192
   12    HD1  HIS   3           HD1      HIS   3   5.949  -1.324 -11.178
   13    HD2  HIS   3           HD2      HIS   3   1.914  -1.773 -12.280
   14    HE1  HIS   3           HE1      HIS   3   5.270  -3.707 -10.527
   15    H    TRP   4           H        TRP   4   1.847   2.480 -12.135
   16    HA   TRP   4           HA       TRP   4   0.405   2.067  -9.578
   17   1HB   TRP   4          HB1       TRP   4  -0.092   3.740 -12.052
   18   2HB   TRP   4          HB2       TRP   4  -1.367   3.354 -10.904
   19    HD1  TRP   4           HD1      TRP   4   1.771   5.465 -11.197
   20    HE1  TRP   4           HE1      TRP   4   1.978   6.991  -9.128
   21    HE3  TRP   4           HE3      TRP   4  -1.853   3.362  -8.306
   22    HZ2  TRP   4           HZ2      TRP   4   0.611   7.339  -6.597
   23    HZ3  TRP   4           HZ3      TRP   4  -2.369   4.272  -6.051
   24    HH2  TRP   4           HH2      TRP   4  -1.168   6.271  -5.206
   25    H    GLU   5           H        GLU   5  -0.762   0.342  -9.296
   26    HA   GLU   5           HA       GLU   5  -1.438  -1.425 -11.605
   27   1HB   GLU   5          HB1       GLU   5   0.531  -2.062 -10.262
   28   2HB   GLU   5          HB2       GLU   5  -0.470  -2.162  -8.824
   29   1HG   GLU   5          HG1       GLU   5  -1.251  -3.755 -11.281
   30   2HG   GLU   5          HG2       GLU   5   0.143  -4.287 -10.349
   31    H    GLY   6           H        GLY   6  -3.526  -0.920 -11.874
   32   1HA   GLY   6          HA1       GLY   6  -5.806  -0.936 -11.571
   33   2HA   GLY   6          HA2       GLY   6  -5.578  -1.895 -10.102
   34    H    ASN   7           H        ASN   7  -4.910  -0.764  -8.204
   35    HA   ASN   7           HA       ASN   7  -5.488   2.116  -7.961
   36   1HB   ASN   7          HB1       ASN   7  -7.276   1.864  -6.341
   37   2HB   ASN   7          HB2       ASN   7  -7.703   1.066  -7.847
   38   1HD2  ASN   7          HD22      ASN   7  -6.302   0.371  -4.626
   39   2HD2  ASN   7          HD21      ASN   7  -7.152  -1.200  -4.493
   40    H    LYS   8           H        LYS   8  -3.137   0.290  -7.596
   41    HA   LYS   8           HA       LYS   8  -2.339   1.205  -4.876
   42   1HB   LYS   8          HB1       LYS   8  -3.050  -1.287  -5.109
   43   2HB   LYS   8          HB2       LYS   8  -1.573  -1.510  -6.047
   44   1HG   LYS   8          HG1       LYS   8  -0.199  -0.808  -4.155
   45   2HG   LYS   8          HG2       LYS   8  -1.620  -0.306  -3.240
   46   1HD   LYS   8          HD1       LYS   8  -0.753  -3.139  -3.919
   47   2HD   LYS   8          HD2       LYS   8  -0.809  -2.372  -2.337
   48   1HE   LYS   8          HE1       LYS   8  -3.125  -3.335  -4.034
   49   2HE   LYS   8          HE2       LYS   8  -2.641  -3.873  -2.420
   50   1HZ   LYS   8          HZ1       LYS   8  -3.739  -1.237  -3.084
   51   2HZ   LYS   8          HZ2       LYS   8  -4.559  -2.470  -2.359
   52   3HZ   LYS   8          HZ3       LYS   8  -3.305  -1.740  -1.573
   53    H    LEU   9           H        LEU   9  -0.118   1.760  -4.678
   54    HA   LEU   9           HA       LEU   9   1.440   2.091  -7.186
   55   1HB   LEU   9          HB1       LEU   9   1.278   3.965  -5.522
   56   2HB   LEU   9          HB2       LEU   9   2.013   2.959  -4.303
   57    HG   LEU   9           HG       LEU   9   3.577   3.171  -6.854
   58   1HD1  LEU   9          HD11      LEU   9   3.240   5.584  -5.029
   59   2HD1  LEU   9          HD12      LEU   9   4.470   5.410  -6.302
   60   3HD1  LEU   9          HD13      LEU   9   2.756   5.460  -6.736
   61   1HD2  LEU   9          HD21      LEU   9   4.300   3.526  -3.907
   62   2HD2  LEU   9          HD22      LEU   9   4.517   2.046  -4.860
   63   3HD2  LEU   9          HD23      LEU   9   5.455   3.492  -5.255
   64    H    VAL  10           H        VAL  10   2.819   0.459  -7.772
   65    HA   VAL  10           HA       VAL  10   3.862  -1.381  -5.649
   66    HB   VAL  10           HB       VAL  10   3.081  -2.194  -8.474
   67   1HG1  VAL  10          HG11      VAL  10   3.956  -3.808  -6.027
   68   2HG1  VAL  10          HG12      VAL  10   3.386  -4.503  -7.557
   69   3HG1  VAL  10          HG13      VAL  10   4.892  -3.585  -7.523
   70   1HG2  VAL  10          HG21      VAL  10   1.022  -1.765  -7.119
   71   2HG2  VAL  10          HG22      VAL  10   1.240  -3.463  -7.512
   72   3HG2  VAL  10          HG23      VAL  10   1.630  -2.889  -5.877
   73    H    CYS  11           H        CYS  11   6.020  -1.850  -5.747
   74    HA   CYS  11           HA       CYS  11   7.600  -0.841  -8.058
   75   1HB   CYS  11          HB1       CYS  11   8.380  -0.779  -5.138
   76   2HB   CYS  11          HB2       CYS  11   9.415  -0.306  -6.482
   77   1HN   NH2  12          HN1       NH2  12   9.557  -2.018  -8.527
   78   2HN   NH2  12          HN2       NH2  12   9.664  -3.716  -8.043
  Start of MODEL   11
    1   1H    ACE   1          HA1       ACE   1  11.391   2.171 -10.418
    2   2H    ACE   1          HA2       ACE   1  11.686   0.422 -10.477
    3   3H    ACE   1          HA3       ACE   1  10.951   1.239 -11.877
    4    H    CYS   2           H        CYS   2   9.042   2.805 -10.760
    5    HA   CYS   2           HA       CYS   2   7.281   0.979  -9.212
    6   1HB   CYS   2          HB1       CYS   2   7.563   3.986  -9.072
    7   2HB   CYS   2          HB2       CYS   2   6.396   3.058  -8.126
    8    H    HIS   3           H        HIS   3   5.119   0.882  -9.722
    9    HA   HIS   3           HA       HIS   3   3.955   2.683 -11.735
   10   1HB   HIS   3          HB1       HIS   3   3.226   0.867 -13.211
   11   2HB   HIS   3          HB2       HIS   3   4.968   0.973 -13.154
   12    HD1  HIS   3           HD1      HIS   3   6.123  -0.980 -11.396
   13    HD2  HIS   3           HD2      HIS   3   2.139  -1.451 -12.661
   14    HE1  HIS   3           HE1      HIS   3   5.528  -3.445 -11.039
   15    H    TRP   4           H        TRP   4   1.590   1.777 -12.207
   16    HA   TRP   4           HA       TRP   4   0.303   1.402  -9.550
   17   1HB   TRP   4          HB1       TRP   4  -0.495   3.125 -11.908
   18   2HB   TRP   4          HB2       TRP   4  -1.520   2.772 -10.531
   19    HD1  TRP   4           HD1      TRP   4   1.682   4.676 -11.408
   20    HE1  TRP   4           HE1      TRP   4   2.245   6.306  -9.498
   21    HE3  TRP   4           HE3      TRP   4  -1.901   3.274  -8.068
   22    HZ2  TRP   4           HZ2      TRP   4   1.257   6.927  -6.861
   23    HZ3  TRP   4           HZ3      TRP   4  -2.065   4.371  -5.828
   24    HH2  TRP   4           HH2      TRP   4  -0.484   6.198  -5.223
   25    H    GLU   5           H        GLU   5  -0.838  -0.358  -9.288
   26    HA   GLU   5           HA       GLU   5  -2.050  -1.820 -11.614
   27   1HB   GLU   5          HB1       GLU   5  -1.396  -2.782  -8.790
   28   2HB   GLU   5          HB2       GLU   5  -2.259  -3.713 -10.012
   29   1HG   GLU   5          HG1       GLU   5   0.621  -2.758 -10.267
   30   2HG   GLU   5          HG2       GLU   5   0.095  -4.379  -9.809
   31    H    GLY   6           H        GLY   6  -4.100  -1.074 -11.888
   32   1HA   GLY   6          HA1       GLY   6  -6.307  -0.561 -11.474
   33   2HA   GLY   6          HA2       GLY   6  -6.158  -1.371  -9.915
   34    H    ASN   7           H        ASN   7  -5.096  -0.160  -8.228
   35    HA   ASN   7           HA       ASN   7  -4.971   2.749  -8.298
   36   1HB   ASN   7          HB1       ASN   7  -7.447   2.127  -8.009
   37   2HB   ASN   7          HB2       ASN   7  -7.033   1.539  -6.403
   38   1HD2  ASN   7          HD22      ASN   7  -5.911   3.266  -4.992
   39   2HD2  ASN   7          HD21      ASN   7  -6.662   4.882  -5.134
   40    H    LYS   8           H        LYS   8  -3.190   0.394  -7.742
   41    HA   LYS   8           HA       LYS   8  -2.220   1.075  -4.998
   42   1HB   LYS   8          HB1       LYS   8  -3.471  -1.142  -5.298
   43   2HB   LYS   8          HB2       LYS   8  -2.173  -1.641  -6.388
   44   1HG   LYS   8          HG1       LYS   8  -0.527  -1.485  -4.613
   45   2HG   LYS   8          HG2       LYS   8  -1.711  -0.772  -3.501
   46   1HD   LYS   8          HD1       LYS   8  -2.885  -2.824  -3.234
   47   2HD   LYS   8          HD2       LYS   8  -2.201  -3.511  -4.718
   48   1HE   LYS   8          HE1       LYS   8  -1.044  -4.600  -2.953
   49   2HE   LYS   8          HE2       LYS   8   0.077  -3.411  -3.635
   50   1HZ   LYS   8          HZ1       LYS   8  -0.775  -1.939  -1.785
   51   2HZ   LYS   8          HZ2       LYS   8  -1.355  -3.322  -1.095
   52   3HZ   LYS   8          HZ3       LYS   8   0.259  -3.160  -1.387
   53    H    LEU   9           H        LEU   9   0.010   1.414  -4.787
   54    HA   LEU   9           HA       LEU   9   1.644   1.557  -7.227
   55   1HB   LEU   9          HB1       LEU   9   1.586   3.371  -5.438
   56   2HB   LEU   9          HB2       LEU   9   2.326   2.208  -4.326
   57    HG   LEU   9           HG       LEU   9   4.330   2.104  -5.924
   58   1HD1  LEU   9          HD11      LEU   9   2.902   4.526  -7.096
   59   2HD1  LEU   9          HD12      LEU   9   4.612   4.201  -7.340
   60   3HD1  LEU   9          HD13      LEU   9   3.412   3.058  -7.968
   61   1HD2  LEU   9          HD21      LEU   9   3.618   4.779  -4.631
   62   2HD2  LEU   9          HD22      LEU   9   4.419   3.402  -3.841
   63   3HD2  LEU   9          HD23      LEU   9   5.248   4.281  -5.131
   64    H    VAL  10           H        VAL  10   3.105   0.101  -7.854
   65    HA   VAL  10           HA       VAL  10   4.202  -1.885  -5.894
   66    HB   VAL  10           HB       VAL  10   3.697  -2.419  -8.849
   67   1HG1  VAL  10          HG11      VAL  10   4.648  -4.236  -6.579
   68   2HG1  VAL  10          HG12      VAL  10   4.276  -4.763  -8.233
   69   3HG1  VAL  10          HG13      VAL  10   5.631  -3.672  -7.947
   70   1HG2  VAL  10          HG21      VAL  10   2.197  -3.546  -6.443
   71   2HG2  VAL  10          HG22      VAL  10   1.529  -2.439  -7.671
   72   3HG2  VAL  10          HG23      VAL  10   2.015  -4.067  -8.134
   73    H    CYS  11           H        CYS  11   6.342  -1.561  -5.616
   74    HA   CYS  11           HA       CYS  11   7.976  -0.344  -7.794
   75   1HB   CYS  11          HB1       CYS  11   8.394  -0.247  -4.801
   76   2HB   CYS  11          HB2       CYS  11   9.531   0.344  -5.999
   77   1HN   NH2  12          HN1       NH2  12   9.933  -3.241  -8.022
   78   2HN   NH2  12          HN2       NH2  12   9.314  -1.772  -8.786
  Start of MODEL   12
    1   1H    ACE   1          HA1       ACE   1  11.004   2.639 -11.706
    2   2H    ACE   1          HA2       ACE   1  11.483   3.134 -10.065
    3   3H    ACE   1          HA3       ACE   1  11.986   1.552 -10.699
    4    H    CYS   2           H        CYS   2   8.993   3.458 -10.303
    5    HA   CYS   2           HA       CYS   2   7.670   1.038  -9.271
    6   1HB   CYS   2          HB1       CYS   2   7.133   3.925  -8.538
    7   2HB   CYS   2          HB2       CYS   2   6.280   2.553  -7.822
    8    H    HIS   3           H        HIS   3   5.502   0.690  -9.790
    9    HA   HIS   3           HA       HIS   3   4.278   2.235 -12.006
   10   1HB   HIS   3          HB1       HIS   3   3.585   0.208 -13.135
   11   2HB   HIS   3          HB2       HIS   3   5.332   0.284 -13.063
   12    HD1  HIS   3           HD1      HIS   3   6.268  -1.281 -10.728
   13    HD2  HIS   3           HD2      HIS   3   2.617  -2.151 -12.621
   14    HE1  HIS   3           HE1      HIS   3   5.726  -3.714 -10.182
   15    H    TRP   4           H        TRP   4   1.926   1.314 -12.264
   16    HA   TRP   4           HA       TRP   4   0.590   1.319  -9.580
   17   1HB   TRP   4          HB1       TRP   4  -0.048   2.942 -12.063
   18   2HB   TRP   4          HB2       TRP   4  -1.120   2.693 -10.700
   19    HD1  TRP   4           HD1      TRP   4   2.156   4.508 -11.528
   20    HE1  TRP   4           HE1      TRP   4   2.513   6.341  -9.751
   21    HE3  TRP   4           HE3      TRP   4  -1.609   3.277  -8.323
   22    HZ2  TRP   4           HZ2      TRP   4   1.084   7.373  -7.460
   23    HZ3  TRP   4           HZ3      TRP   4  -2.102   4.694  -6.328
   24    HH2  TRP   4           HH2      TRP   4  -0.829   6.801  -5.962
   25    H    GLU   5           H        GLU   5  -0.986  -0.054  -9.327
   26    HA   GLU   5           HA       GLU   5  -2.110  -1.559 -11.642
   27   1HB   GLU   5          HB1       GLU   5  -0.753  -2.642  -9.179
   28   2HB   GLU   5          HB2       GLU   5  -2.017  -3.579 -10.006
   29   1HG   GLU   5          HG1       GLU   5  -0.843  -3.359 -12.155
   30   2HG   GLU   5          HG2       GLU   5   0.444  -2.416 -11.403
   31    H    GLY   6           H        GLY   6  -4.049  -0.991 -11.792
   32   1HA   GLY   6          HA1       GLY   6  -6.251  -0.615 -11.496
   33   2HA   GLY   6          HA2       GLY   6  -6.174  -1.572 -10.016
   34    H    ASN   7           H        ASN   7  -5.180  -0.329  -8.139
   35    HA   ASN   7           HA       ASN   7  -5.567   2.575  -8.146
   36   1HB   ASN   7          HB1       ASN   7  -7.850   1.385  -7.676
   37   2HB   ASN   7          HB2       ASN   7  -7.212   1.108  -6.060
   38   1HD2  ASN   7          HD22      ASN   7  -5.943   3.530  -5.477
   39   2HD2  ASN   7          HD21      ASN   7  -7.150   4.841  -5.608
   40    H    LYS   8           H        LYS   8  -3.441   0.321  -7.552
   41    HA   LYS   8           HA       LYS   8  -2.382   1.658  -5.101
   42   1HB   LYS   8          HB1       LYS   8  -2.436  -1.334  -5.679
   43   2HB   LYS   8          HB2       LYS   8  -1.525  -0.568  -4.366
   44   1HG   LYS   8          HG1       LYS   8  -3.713   0.452  -3.558
   45   2HG   LYS   8          HG2       LYS   8  -4.552  -0.616  -4.697
   46   1HD   LYS   8          HD1       LYS   8  -2.715  -1.503  -2.432
   47   2HD   LYS   8          HD2       LYS   8  -4.487  -1.515  -2.399
   48   1HE   LYS   8          HE1       LYS   8  -4.569  -3.120  -4.234
   49   2HE   LYS   8          HE2       LYS   8  -2.800  -3.086  -4.390
   50   1HZ   LYS   8          HZ1       LYS   8  -4.257  -3.933  -1.991
   51   2HZ   LYS   8          HZ2       LYS   8  -3.584  -4.956  -3.101
   52   3HZ   LYS   8          HZ3       LYS   8  -2.624  -3.959  -2.202
   53    H    LEU   9           H        LEU   9  -0.120   1.284  -4.766
   54    HA   LEU   9           HA       LEU   9   1.462   1.660  -7.245
   55   1HB   LEU   9          HB1       LEU   9   1.103   3.467  -5.597
   56   2HB   LEU   9          HB2       LEU   9   1.856   2.510  -4.334
   57    HG   LEU   9           HG       LEU   9   3.451   3.169  -6.827
   58   1HD1  LEU   9          HD11      LEU   9   2.850   5.063  -4.504
   59   2HD1  LEU   9          HD12      LEU   9   4.144   5.319  -5.697
   60   3HD1  LEU   9          HD13      LEU   9   2.458   5.314  -6.212
   61   1HD2  LEU   9          HD21      LEU   9   4.484   1.732  -5.038
   62   2HD2  LEU   9          HD22      LEU   9   5.322   3.276  -5.227
   63   3HD2  LEU   9          HD23      LEU   9   4.214   3.037  -3.865
   64    H    VAL  10           H        VAL  10   3.200   0.378  -7.721
   65    HA   VAL  10           HA       VAL  10   4.203  -1.615  -5.742
   66    HB   VAL  10           HB       VAL  10   3.392  -2.318  -8.594
   67   1HG1  VAL  10          HG11      VAL  10   5.227  -3.700  -7.690
   68   2HG1  VAL  10          HG12      VAL  10   4.251  -4.069  -6.247
   69   3HG1  VAL  10          HG13      VAL  10   3.750  -4.643  -7.851
   70   1HG2  VAL  10          HG21      VAL  10   1.815  -2.715  -6.034
   71   2HG2  VAL  10          HG22      VAL  10   1.273  -2.139  -7.635
   72   3HG2  VAL  10          HG23      VAL  10   1.660  -3.835  -7.389
   73    H    CYS  11           H        CYS  11   6.474  -1.692  -5.775
   74    HA   CYS  11           HA       CYS  11   7.828  -0.564  -8.190
   75   1HB   CYS  11          HB1       CYS  11   9.061  -0.751  -5.461
   76   2HB   CYS  11          HB2       CYS  11   9.621   0.159  -6.859
   77   1HN   NH2  12          HN1       NH2  12   9.486  -1.575  -9.230
   78   2HN   NH2  12          HN2       NH2  12   9.946  -3.229  -8.829
  Start of MODEL   13
    1   1H    ACE   1          HA1       ACE   1  11.018   1.739 -11.602
    2   2H    ACE   1          HA2       ACE   1  11.369   2.685 -10.130
    3   3H    ACE   1          HA3       ACE   1  11.835   0.972 -10.222
    4    H    CYS   2           H        CYS   2   8.888   2.943 -10.761
    5    HA   CYS   2           HA       CYS   2   7.306   0.880  -9.340
    6   1HB   CYS   2          HB1       CYS   2   7.059   3.867  -8.946
    7   2HB   CYS   2          HB2       CYS   2   6.030   2.646  -8.190
    8    H    HIS   3           H        HIS   3   5.228   0.651  -9.971
    9    HA   HIS   3           HA       HIS   3   4.073   2.417 -12.030
   10   1HB   HIS   3          HB1       HIS   3   3.339   0.581 -13.427
   11   2HB   HIS   3          HB2       HIS   3   5.089   0.533 -13.291
   12    HD1  HIS   3           HD1      HIS   3   5.904  -1.281 -11.174
   13    HD2  HIS   3           HD2      HIS   3   2.101  -1.696 -12.928
   14    HE1  HIS   3           HE1      HIS   3   5.165  -3.690 -10.758
   15    H    TRP   4           H        TRP   4   1.717   1.539 -12.385
   16    HA   TRP   4           HA       TRP   4   0.464   1.401  -9.686
   17   1HB   TRP   4          HB1       TRP   4  -0.079   2.983 -12.226
   18   2HB   TRP   4          HB2       TRP   4  -1.302   2.748 -10.996
   19    HD1  TRP   4           HD1      TRP   4   2.005   4.648 -11.526
   20    HE1  TRP   4           HE1      TRP   4   2.208   6.412  -9.668
   21    HE3  TRP   4           HE3      TRP   4  -1.925   3.212  -8.643
   22    HZ2  TRP   4           HZ2      TRP   4   0.740   7.185  -7.277
   23    HZ3  TRP   4           HZ3      TRP   4  -2.522   4.444  -6.570
   24    HH2  TRP   4           HH2      TRP   4  -1.220   6.465  -5.908
   25    H    GLU   5           H        GLU   5  -0.734  -0.375  -9.307
   26    HA   GLU   5           HA       GLU   5  -1.935  -1.865 -11.629
   27   1HB   GLU   5          HB1       GLU   5  -1.042  -2.834  -8.910
   28   2HB   GLU   5          HB2       GLU   5  -2.389  -3.615  -9.744
   29   1HG   GLU   5          HG1       GLU   5  -0.879  -3.836 -11.788
   30   2HG   GLU   5          HG2       GLU   5   0.466  -3.454 -10.704
   31    H    GLY   6           H        GLY   6  -3.406  -0.047 -11.758
   32   1HA   GLY   6          HA1       GLY   6  -5.650   0.513 -11.748
   33   2HA   GLY   6          HA2       GLY   6  -5.943  -0.884 -10.714
   34    H    ASN   7           H        ASN   7  -5.018  -0.495  -8.410
   35    HA   ASN   7           HA       ASN   7  -5.939   2.186  -7.400
   36   1HB   ASN   7          HB1       ASN   7  -7.593   0.376  -7.009
   37   2HB   ASN   7          HB2       ASN   7  -6.374  -0.546  -6.120
   38   1HD2  ASN   7          HD22      ASN   7  -8.139   2.625  -6.101
   39   2HD2  ASN   7          HD21      ASN   7  -7.960   2.758  -4.344
   40    H    LYS   8           H        LYS   8  -3.357  -0.232  -7.156
   41    HA   LYS   8           HA       LYS   8  -2.165   1.445  -4.984
   42   1HB   LYS   8          HB1       LYS   8  -2.984  -1.003  -4.449
   43   2HB   LYS   8          HB2       LYS   8  -1.507  -1.488  -5.273
   44   1HG   LYS   8          HG1       LYS   8  -0.763   0.591  -3.421
   45   2HG   LYS   8          HG2       LYS   8  -1.928  -0.401  -2.577
   46   1HD   LYS   8          HD1       LYS   8   0.463  -1.647  -3.998
   47   2HD   LYS   8          HD2       LYS   8   0.569  -1.006  -2.350
   48   1HE   LYS   8          HE1       LYS   8  -1.150  -2.462  -1.543
   49   2HE   LYS   8          HE2       LYS   8  -1.548  -3.023  -3.176
   50   1HZ   LYS   8          HZ1       LYS   8   1.064  -3.472  -1.916
   51   2HZ   LYS   8          HZ2       LYS   8  -0.192  -4.534  -1.821
   52   3HZ   LYS   8          HZ3       LYS   8   0.463  -4.171  -3.286
   53    H    LEU   9           H        LEU   9   0.049   1.577  -4.849
   54    HA   LEU   9           HA       LEU   9   1.533   1.703  -7.379
   55   1HB   LEU   9          HB1       LEU   9   1.449   3.625  -5.817
   56   2HB   LEU   9          HB2       LEU   9   2.041   2.602  -4.512
   57    HG   LEU   9           HG       LEU   9   4.165   2.270  -6.002
   58   1HD1  LEU   9          HD11      LEU   9   3.203   3.293  -8.062
   59   2HD1  LEU   9          HD12      LEU   9   3.062   4.851  -7.201
   60   3HD1  LEU   9          HD13      LEU   9   4.652   4.151  -7.505
   61   1HD2  LEU   9          HD21      LEU   9   4.102   3.524  -3.882
   62   2HD2  LEU   9          HD22      LEU   9   5.161   4.308  -5.063
   63   3HD2  LEU   9          HD23      LEU   9   3.541   4.975  -4.744
   64    H    VAL  10           H        VAL  10   2.890   0.176  -7.991
   65    HA   VAL  10           HA       VAL  10   3.924  -1.867  -6.069
   66    HB   VAL  10           HB       VAL  10   3.222  -2.196  -9.004
   67   1HG1  VAL  10          HG11      VAL  10   5.246  -3.552  -8.343
   68   2HG1  VAL  10          HG12      VAL  10   4.289  -4.281  -7.034
   69   3HG1  VAL  10          HG13      VAL  10   3.839  -4.544  -8.731
   70   1HG2  VAL  10          HG21      VAL  10   2.012  -3.373  -6.461
   71   2HG2  VAL  10          HG22      VAL  10   1.217  -2.258  -7.604
   72   3HG2  VAL  10          HG23      VAL  10   1.619  -3.900  -8.109
   73    H    CYS  11           H        CYS  11   5.923  -1.512  -5.633
   74    HA   CYS  11           HA       CYS  11   7.764  -0.230  -7.583
   75   1HB   CYS  11          HB1       CYS  11   7.574  -0.201  -4.551
   76   2HB   CYS  11          HB2       CYS  11   8.978   0.408  -5.417
   77   1HN   NH2  12          HN1       NH2  12   8.849  -1.862  -8.597
   78   2HN   NH2  12          HN2       NH2  12   9.507  -3.269  -7.762
  Start of MODEL   14
    1   1H    ACE   1          HA1       ACE   1  10.975   1.755 -11.641
    2   2H    ACE   1          HA2       ACE   1  11.543   0.338 -10.733
    3   3H    ACE   1          HA3       ACE   1  10.629   0.112 -12.241
    4    H    CYS   2           H        CYS   2   8.981   2.569 -11.122
    5    HA   CYS   2           HA       CYS   2   7.305   0.984  -9.264
    6   1HB   CYS   2          HB1       CYS   2   7.865   3.959  -9.289
    7   2HB   CYS   2          HB2       CYS   2   6.640   3.218  -8.264
    8    H    HIS   3           H        HIS   3   5.317   0.593  -9.855
    9    HA   HIS   3           HA       HIS   3   4.041   2.121 -12.073
   10   1HB   HIS   3          HB1       HIS   3   3.362  -0.102 -13.015
   11   2HB   HIS   3          HB2       HIS   3   5.067   0.264 -13.146
   12    HD1  HIS   3           HD1      HIS   3   6.718  -1.171 -11.368
   13    HD2  HIS   3           HD2      HIS   3   2.682  -2.313 -11.739
   14    HE1  HIS   3           HE1      HIS   3   6.531  -3.528 -10.406
   15    H    TRP   4           H        TRP   4   1.776   1.769 -12.265
   16    HA   TRP   4           HA       TRP   4   0.433   1.558  -9.614
   17   1HB   TRP   4          HB1       TRP   4  -0.013   3.198 -12.098
   18   2HB   TRP   4          HB2       TRP   4  -1.344   2.849 -11.021
   19    HD1  TRP   4           HD1      TRP   4   1.623   5.069 -11.372
   20    HE1  TRP   4           HE1      TRP   4   1.661   6.800  -9.466
   21    HE3  TRP   4           HE3      TRP   4  -1.926   3.019  -8.354
   22    HZ2  TRP   4           HZ2      TRP   4   0.422   7.161  -6.897
   23    HZ3  TRP   4           HZ3      TRP   4  -2.478   4.077  -6.132
   24    HH2  TRP   4           HH2      TRP   4  -1.291   6.120  -5.409
   25    H    GLU   5           H        GLU   5  -0.896  -0.139  -9.299
   26    HA   GLU   5           HA       GLU   5  -1.948  -1.690 -11.644
   27   1HB   GLU   5          HB1       GLU   5  -1.078  -2.641  -8.897
   28   2HB   GLU   5          HB2       GLU   5  -2.083  -3.608  -9.982
   29   1HG   GLU   5          HG1       GLU   5   0.689  -2.532 -10.638
   30   2HG   GLU   5          HG2       GLU   5   0.308  -4.195 -10.198
   31    H    GLY   6           H        GLY   6  -3.634  -0.348 -11.900
   32   1HA   GLY   6          HA1       GLY   6  -5.792   0.353 -11.800
   33   2HA   GLY   6          HA2       GLY   6  -6.125  -0.948 -10.654
   34    H    ASN   7           H        ASN   7  -5.192  -0.468  -8.421
   35    HA   ASN   7           HA       ASN   7  -5.587   2.372  -7.583
   36   1HB   ASN   7          HB1       ASN   7  -7.145   1.735  -5.839
   37   2HB   ASN   7          HB2       ASN   7  -7.753   1.216  -7.407
   38   1HD2  ASN   7          HD22      ASN   7  -5.846  -0.040  -4.594
   39   2HD2  ASN   7          HD21      ASN   7  -6.594  -1.654  -4.733
   40    H    LYS   8           H        LYS   8  -3.323   0.034  -7.570
   41    HA   LYS   8           HA       LYS   8  -2.258   0.961  -4.935
   42   1HB   LYS   8          HB1       LYS   8  -2.995  -1.458  -4.948
   43   2HB   LYS   8          HB2       LYS   8  -1.858  -1.760  -6.260
   44   1HG   LYS   8          HG1       LYS   8  -0.890  -2.526  -4.185
   45   2HG   LYS   8          HG2       LYS   8   0.035  -1.160  -4.761
   46   1HD   LYS   8          HD1       LYS   8  -1.516   0.260  -3.119
   47   2HD   LYS   8          HD2       LYS   8  -1.937  -1.317  -2.459
   48   1HE   LYS   8          HE1       LYS   8  -0.193  -0.649  -1.079
   49   2HE   LYS   8          HE2       LYS   8   0.664  -1.645  -2.273
   50   1HZ   LYS   8          HZ1       LYS   8   1.158   0.436  -3.436
   51   2HZ   LYS   8          HZ2       LYS   8   0.477   1.291  -2.197
   52   3HZ   LYS   8          HZ3       LYS   8   1.820   0.369  -1.938
   53    H    LEU   9           H        LEU   9  -0.048   1.353  -4.771
   54    HA   LEU   9           HA       LEU   9   1.522   1.784  -7.261
   55   1HB   LEU   9          HB1       LEU   9   1.239   3.610  -5.644
   56   2HB   LEU   9          HB2       LEU   9   1.944   2.651  -4.357
   57    HG   LEU   9           HG       LEU   9   3.520   3.274  -6.895
   58   1HD1  LEU   9          HD11      LEU   9   2.615   5.402  -5.789
   59   2HD1  LEU   9          HD12      LEU   9   3.576   4.958  -4.361
   60   3HD1  LEU   9          HD13      LEU   9   4.373   5.275  -5.917
   61   1HD2  LEU   9          HD21      LEU   9   4.277   2.508  -4.046
   62   2HD2  LEU   9          HD22      LEU   9   4.692   1.666  -5.555
   63   3HD2  LEU   9          HD23      LEU   9   5.429   3.219  -5.187
   64    H    VAL  10           H        VAL  10   3.041   0.298  -7.820
   65    HA   VAL  10           HA       VAL  10   4.061  -1.670  -5.805
   66    HB   VAL  10           HB       VAL  10   3.443  -2.130  -8.744
   67   1HG1  VAL  10          HG11      VAL  10   5.250  -3.589  -7.834
   68   2HG1  VAL  10          HG12      VAL  10   4.160  -4.100  -6.519
   69   3HG1  VAL  10          HG13      VAL  10   3.792  -4.507  -8.209
   70   1HG2  VAL  10          HG21      VAL  10   1.845  -3.033  -6.315
   71   2HG2  VAL  10          HG22      VAL  10   1.303  -1.921  -7.605
   72   3HG2  VAL  10          HG23      VAL  10   1.606  -3.611  -7.978
   73    H    CYS  11           H        CYS  11   6.264  -1.515  -5.553
   74    HA   CYS  11           HA       CYS  11   7.895  -0.359  -7.777
   75   1HB   CYS  11          HB1       CYS  11   8.219  -0.135  -4.781
   76   2HB   CYS  11          HB2       CYS  11   9.507   0.242  -5.911
   77   1HN   NH2  12          HN1       NH2  12   9.277  -1.758  -8.721
   78   2HN   NH2  12          HN2       NH2  12   9.945  -3.177  -7.906
  Start of MODEL   15
    1   1H    ACE   1          HA1       ACE   1  11.111   2.171 -10.914
    2   2H    ACE   1          HA2       ACE   1  11.831   1.021  -9.774
    3   3H    ACE   1          HA3       ACE   1  11.332   0.468 -11.387
    4    H    CYS   2           H        CYS   2   8.916   2.435 -10.874
    5    HA   CYS   2           HA       CYS   2   7.293   0.536  -9.356
    6   1HB   CYS   2          HB1       CYS   2   7.542   3.510  -8.826
    7   2HB   CYS   2          HB2       CYS   2   6.376   2.497  -7.979
    8    H    HIS   3           H        HIS   3   5.047   0.679  -9.769
    9    HA   HIS   3           HA       HIS   3   4.117   2.502 -11.902
   10   1HB   HIS   3          HB1       HIS   3   3.111   0.747 -13.190
   11   2HB   HIS   3          HB2       HIS   3   4.808   0.399 -13.032
   12    HD1  HIS   3           HD1      HIS   3   5.208  -1.480 -10.733
   13    HD2  HIS   3           HD2      HIS   3   1.555  -1.305 -12.829
   14    HE1  HIS   3           HE1      HIS   3   4.087  -3.764 -10.470
   15    H    TRP   4           H        TRP   4   1.668   1.961 -12.254
   16    HA   TRP   4           HA       TRP   4   0.294   1.982  -9.610
   17   1HB   TRP   4          HB1       TRP   4   0.023   3.688 -12.065
   18   2HB   TRP   4          HB2       TRP   4  -1.403   3.330 -11.104
   19    HD1  TRP   4           HD1      TRP   4   1.660   5.502 -11.086
   20    HE1  TRP   4           HE1      TRP   4   1.681   6.966  -8.969
   21    HE3  TRP   4           HE3      TRP   4  -2.118   3.252  -8.514
   22    HZ2  TRP   4           HZ2      TRP   4   0.178   7.184  -6.505
   23    HZ3  TRP   4           HZ3      TRP   4  -2.828   4.101  -6.276
   24    HH2  TRP   4           HH2      TRP   4  -1.694   6.068  -5.279
   25    H    GLU   5           H        GLU   5  -0.511   0.060  -9.307
   26    HA   GLU   5           HA       GLU   5  -1.425  -1.573 -11.612
   27   1HB   GLU   5          HB1       GLU   5   0.485  -2.277 -10.012
   28   2HB   GLU   5          HB2       GLU   5  -0.773  -2.587  -8.826
   29   1HG   GLU   5          HG1       GLU   5  -1.879  -4.122 -10.528
   30   2HG   GLU   5          HG2       GLU   5  -0.503  -3.828 -11.605
   31    H    GLY   6           H        GLY   6  -3.486  -0.916 -11.893
   32   1HA   GLY   6          HA1       GLY   6  -5.769  -0.783 -11.640
   33   2HA   GLY   6          HA2       GLY   6  -5.643  -1.844 -10.240
   34    H    ASN   7           H        ASN   7  -4.652  -0.711  -8.309
   35    HA   ASN   7           HA       ASN   7  -5.764   2.012  -7.812
   36   1HB   ASN   7          HB1       ASN   7  -7.442   0.015  -7.541
   37   2HB   ASN   7          HB2       ASN   7  -6.582  -0.331  -6.049
   38   1HD2  ASN   7          HD22      ASN   7  -6.227   2.265  -4.984
   39   2HD2  ASN   7          HD21      ASN   7  -7.865   2.941  -4.738
   40    H    LYS   8           H        LYS   8  -3.048   0.194  -7.553
   41    HA   LYS   8           HA       LYS   8  -2.190   1.380  -4.946
   42   1HB   LYS   8          HB1       LYS   8  -2.923  -1.068  -4.860
   43   2HB   LYS   8          HB2       LYS   8  -1.618  -1.430  -5.981
   44   1HG   LYS   8          HG1       LYS   8  -0.875  -2.012  -3.813
   45   2HG   LYS   8          HG2       LYS   8   0.018  -0.561  -4.263
   46   1HD   LYS   8          HD1       LYS   8  -1.566   0.800  -2.855
   47   2HD   LYS   8          HD2       LYS   8  -2.402  -0.703  -2.392
   48   1HE   LYS   8          HE1       LYS   8  -0.346  -1.585  -1.400
   49   2HE   LYS   8          HE2       LYS   8   0.567  -0.179  -1.983
   50   1HZ   LYS   8          HZ1       LYS   8  -0.844   1.184  -0.567
   51   2HZ   LYS   8          HZ2       LYS   8  -1.558  -0.174   0.041
   52   3HZ   LYS   8          HZ3       LYS   8   0.050   0.090   0.283
   53    H    LEU   9           H        LEU   9  -0.027   2.004  -4.798
   54    HA   LEU   9           HA       LEU   9   1.575   2.187  -7.269
   55   1HB   LEU   9          HB1       LEU   9   1.278   4.086  -5.654
   56   2HB   LEU   9          HB2       LEU   9   2.163   3.183  -4.436
   57    HG   LEU   9           HG       LEU   9   3.361   3.942  -7.151
   58   1HD1  LEU   9          HD11      LEU   9   2.622   5.964  -5.902
   59   2HD1  LEU   9          HD12      LEU   9   3.547   5.419  -4.488
   60   3HD1  LEU   9          HD13      LEU   9   4.387   5.861  -5.984
   61   1HD2  LEU   9          HD21      LEU   9   4.654   3.121  -4.506
   62   2HD2  LEU   9          HD22      LEU   9   4.711   2.229  -6.043
   63   3HD2  LEU   9          HD23      LEU   9   5.530   3.778  -5.899
   64    H    VAL  10           H        VAL  10   2.823   0.544  -7.832
   65    HA   VAL  10           HA       VAL  10   3.814  -1.387  -5.763
   66    HB   VAL  10           HB       VAL  10   2.723  -2.080  -8.516
   67   1HG1  VAL  10          HG11      VAL  10   3.719  -3.819  -6.198
   68   2HG1  VAL  10          HG12      VAL  10   2.957  -4.416  -7.682
   69   3HG1  VAL  10          HG13      VAL  10   4.530  -3.627  -7.763
   70   1HG2  VAL  10          HG21      VAL  10   1.574  -2.367  -5.704
   71   2HG2  VAL  10          HG22      VAL  10   0.839  -1.557  -7.111
   72   3HG2  VAL  10          HG23      VAL  10   0.986  -3.311  -7.082
   73    H    CYS  11           H        CYS  11   5.885  -1.713  -5.720
   74    HA   CYS  11           HA       CYS  11   7.625  -0.836  -7.969
   75   1HB   CYS  11          HB1       CYS  11   8.202  -1.145  -5.020
   76   2HB   CYS  11          HB2       CYS  11   9.354  -0.583  -6.226
   77   1HN   NH2  12          HN1       NH2  12   9.667  -3.839  -7.840
   78   2HN   NH2  12          HN2       NH2  12   9.872  -2.090  -7.873
  Start of MODEL   16
    1   1H    ACE   1          HA1       ACE   1  11.835   0.599 -10.740
    2   2H    ACE   1          HA2       ACE   1  10.955   1.439 -12.036
    3   3H    ACE   1          HA3       ACE   1  11.475   2.331 -10.579
    4    H    CYS   2           H        CYS   2   9.017   2.806 -10.876
    5    HA   CYS   2           HA       CYS   2   7.447   0.821  -9.349
    6   1HB   CYS   2          HB1       CYS   2   7.527   3.826  -9.026
    7   2HB   CYS   2          HB2       CYS   2   6.400   2.795  -8.151
    8    H    HIS   3           H        HIS   3   5.161   0.865  -9.662
    9    HA   HIS   3           HA       HIS   3   3.996   2.528 -11.785
   10   1HB   HIS   3          HB1       HIS   3   3.231   0.516 -13.064
   11   2HB   HIS   3          HB2       HIS   3   4.963   0.785 -13.128
   12    HD1  HIS   3           HD1      HIS   3   6.514  -1.008 -11.785
   13    HD2  HIS   3           HD2      HIS   3   2.391  -1.809 -12.026
   14    HE1  HIS   3           HE1      HIS   3   6.218  -3.489 -11.214
   15    H    TRP   4           H        TRP   4   1.664   2.179 -12.006
   16    HA   TRP   4           HA       TRP   4   0.379   1.422  -9.439
   17   1HB   TRP   4          HB1       TRP   4  -0.621   3.044 -11.800
   18   2HB   TRP   4          HB2       TRP   4  -1.571   2.584 -10.403
   19    HD1  TRP   4           HD1      TRP   4   1.475   4.771 -11.255
   20    HE1  TRP   4           HE1      TRP   4   1.672   6.631  -9.489
   21    HE3  TRP   4           HE3      TRP   4  -2.171   3.229  -8.044
   22    HZ2  TRP   4           HZ2      TRP   4   0.338   7.410  -7.052
   23    HZ3  TRP   4           HZ3      TRP   4  -2.655   4.504  -5.963
   24    HH2  TRP   4           HH2      TRP   4  -1.439   6.623  -5.485
   25    H    GLU   5           H        GLU   5  -0.990  -0.232  -9.267
   26    HA   GLU   5           HA       GLU   5  -1.926  -1.747 -11.686
   27   1HB   GLU   5          HB1       GLU   5  -0.930  -2.698  -8.987
   28   2HB   GLU   5          HB2       GLU   5  -2.100  -3.647  -9.918
   29   1HG   GLU   5          HG1       GLU   5  -0.558  -3.708 -11.848
   30   2HG   GLU   5          HG2       GLU   5   0.625  -2.761 -10.937
   31    H    GLY   6           H        GLY   6  -3.860  -0.740 -11.961
   32   1HA   GLY   6          HA1       GLY   6  -6.112  -0.362 -11.699
   33   2HA   GLY   6          HA2       GLY   6  -6.086  -1.406 -10.277
   34    H    ASN   7           H        ASN   7  -4.965  -0.385  -8.390
   35    HA   ASN   7           HA       ASN   7  -5.735   2.460  -7.873
   36   1HB   ASN   7          HB1       ASN   7  -6.882  -0.018  -6.509
   37   2HB   ASN   7          HB2       ASN   7  -7.082   1.613  -5.872
   38   1HD2  ASN   7          HD22      ASN   7  -7.939   3.262  -7.752
   39   2HD2  ASN   7          HD21      ASN   7  -9.269   2.518  -8.642
   40    H    LYS   8           H        LYS   8  -3.279   0.264  -7.559
   41    HA   LYS   8           HA       LYS   8  -2.270   1.533  -5.054
   42   1HB   LYS   8          HB1       LYS   8  -3.388  -0.723  -4.684
   43   2HB   LYS   8          HB2       LYS   8  -2.141  -1.445  -5.695
   44   1HG   LYS   8          HG1       LYS   8  -0.898   0.212  -3.624
   45   2HG   LYS   8          HG2       LYS   8  -2.101  -0.833  -2.887
   46   1HD   LYS   8          HD1       LYS   8  -1.013  -2.829  -3.921
   47   2HD   LYS   8          HD2       LYS   8   0.172  -1.763  -4.697
   48   1HE   LYS   8          HE1       LYS   8   1.285  -2.511  -2.749
   49   2HE   LYS   8          HE2       LYS   8   0.706  -0.889  -2.335
   50   1HZ   LYS   8          HZ1       LYS   8  -1.226  -2.012  -1.320
   51   2HZ   LYS   8          HZ2       LYS   8  -0.472  -3.459  -1.555
   52   3HZ   LYS   8          HZ3       LYS   8   0.209  -2.326  -0.569
   53    H    LEU   9           H        LEU   9  -0.074   1.725  -4.871
   54    HA   LEU   9           HA       LEU   9   1.547   1.725  -7.302
   55   1HB   LEU   9          HB1       LEU   9   1.436   3.630  -5.654
   56   2HB   LEU   9          HB2       LEU   9   2.069   2.543  -4.412
   57    HG   LEU   9           HG       LEU   9   4.147   2.255  -5.910
   58   1HD1  LEU   9          HD11      LEU   9   2.984   3.320  -7.967
   59   2HD1  LEU   9          HD12      LEU   9   3.188   4.881  -7.142
   60   3HD1  LEU   9          HD13      LEU   9   4.603   3.916  -7.584
   61   1HD2  LEU   9          HD21      LEU   9   4.042   3.642  -3.829
   62   2HD2  LEU   9          HD22      LEU   9   5.192   4.245  -5.030
   63   3HD2  LEU   9          HD23      LEU   9   3.621   5.053  -4.820
   64    H    VAL  10           H        VAL  10   3.100   0.250  -7.796
   65    HA   VAL  10           HA       VAL  10   4.185  -1.605  -5.720
   66    HB   VAL  10           HB       VAL  10   3.686  -2.327  -8.658
   67   1HG1  VAL  10          HG11      VAL  10   4.464  -4.018  -6.224
   68   2HG1  VAL  10          HG12      VAL  10   4.104  -4.637  -7.847
   69   3HG1  VAL  10          HG13      VAL  10   5.515  -3.617  -7.602
   70   1HG2  VAL  10          HG21      VAL  10   2.096  -3.138  -6.155
   71   2HG2  VAL  10          HG22      VAL  10   1.487  -2.123  -7.486
   72   3HG2  VAL  10          HG23      VAL  10   1.874  -3.816  -7.784
   73    H    CYS  11           H        CYS  11   6.412  -1.918  -5.818
   74    HA   CYS  11           HA       CYS  11   7.946  -0.521  -7.952
   75   1HB   CYS  11          HB1       CYS  11   8.496  -0.562  -4.978
   76   2HB   CYS  11          HB2       CYS  11   9.582   0.102  -6.195
   77   1HN   NH2  12          HN1       NH2  12   9.990  -1.449  -8.492
   78   2HN   NH2  12          HN2       NH2  12  10.323  -3.131  -8.071
  Start of MODEL   17
    1   1H    ACE   1          HA1       ACE   1  11.357   2.867  -9.523
    2   2H    ACE   1          HA2       ACE   1  11.923   1.272 -10.063
    3   3H    ACE   1          HA3       ACE   1  11.149   2.378 -11.225
    4    H    CYS   2           H        CYS   2   8.902   3.162 -10.428
    5    HA   CYS   2           HA       CYS   2   7.434   0.884  -9.288
    6   1HB   CYS   2          HB1       CYS   2   7.094   3.828  -8.661
    7   2HB   CYS   2          HB2       CYS   2   6.141   2.546  -7.905
    8    H    HIS   3           H        HIS   3   5.272   0.644  -9.890
    9    HA   HIS   3           HA       HIS   3   4.167   2.405 -11.999
   10   1HB   HIS   3          HB1       HIS   3   3.467   0.522 -13.359
   11   2HB   HIS   3          HB2       HIS   3   5.210   0.496 -13.185
   12    HD1  HIS   3           HD1      HIS   3   6.192  -1.499 -11.550
   13    HD2  HIS   3           HD2      HIS   3   2.065  -1.533 -12.376
   14    HE1  HIS   3           HE1      HIS   3   5.312  -3.803 -10.824
   15    H    TRP   4           H        TRP   4   1.840   1.854 -12.392
   16    HA   TRP   4           HA       TRP   4   0.471   1.509  -9.780
   17   1HB   TRP   4          HB1       TRP   4  -0.189   2.984 -12.340
   18   2HB   TRP   4          HB2       TRP   4  -1.436   2.546 -11.185
   19    HD1  TRP   4           HD1      TRP   4   1.539   4.882 -11.544
   20    HE1  TRP   4           HE1      TRP   4   1.516   6.583  -9.612
   21    HE3  TRP   4           HE3      TRP   4  -2.156   2.825  -8.706
   22    HZ2  TRP   4           HZ2      TRP   4   0.097   6.977  -7.133
   23    HZ3  TRP   4           HZ3      TRP   4  -2.836   3.921  -6.515
   24    HH2  TRP   4           HH2      TRP   4  -1.723   5.954  -5.766
   25    H    GLU   5           H        GLU   5  -1.035   0.083  -9.408
   26    HA   GLU   5           HA       GLU   5  -1.882  -1.894 -11.485
   27   1HB   GLU   5          HB1       GLU   5  -0.886  -2.275  -8.638
   28   2HB   GLU   5          HB2       GLU   5  -1.811  -3.517  -9.487
   29   1HG   GLU   5          HG1       GLU   5   0.769  -2.353 -10.603
   30   2HG   GLU   5          HG2       GLU   5   0.731  -3.734  -9.523
   31    H    GLY   6           H        GLY   6  -3.738  -0.650 -11.810
   32   1HA   GLY   6          HA1       GLY   6  -5.973  -0.195 -11.620
   33   2HA   GLY   6          HA2       GLY   6  -6.039  -1.313 -10.257
   34    H    ASN   7           H        ASN   7  -5.012  -0.377  -8.238
   35    HA   ASN   7           HA       ASN   7  -5.640   2.495  -7.721
   36   1HB   ASN   7          HB1       ASN   7  -7.346   0.177  -6.952
   37   2HB   ASN   7          HB2       ASN   7  -6.922   1.206  -5.598
   38   1HD2  ASN   7          HD22      ASN   7  -7.469   2.340  -9.031
   39   2HD2  ASN   7          HD21      ASN   7  -8.882   3.275  -8.498
   40    H    LYS   8           H        LYS   8  -3.354   0.214  -7.449
   41    HA   LYS   8           HA       LYS   8  -2.252   1.400  -4.951
   42   1HB   LYS   8          HB1       LYS   8  -3.407  -0.729  -4.558
   43   2HB   LYS   8          HB2       LYS   8  -2.403  -1.559  -5.736
   44   1HG   LYS   8          HG1       LYS   8  -1.161  -0.114  -3.382
   45   2HG   LYS   8          HG2       LYS   8  -1.977  -1.655  -3.119
   46   1HD   LYS   8          HD1       LYS   8  -0.454  -2.872  -4.498
   47   2HD   LYS   8          HD2       LYS   8   0.277  -1.385  -5.141
   48   1HE   LYS   8          HE1       LYS   8   0.923  -0.723  -2.833
   49   2HE   LYS   8          HE2       LYS   8   0.269  -2.249  -2.212
   50   1HZ   LYS   8          HZ1       LYS   8   2.429  -2.046  -4.182
   51   2HZ   LYS   8          HZ2       LYS   8   2.672  -2.197  -2.563
   52   3HZ   LYS   8          HZ3       LYS   8   1.927  -3.415  -3.395
   53    H    LEU   9           H        LEU   9   0.040   1.446  -4.846
   54    HA   LEU   9           HA       LEU   9   1.445   1.626  -7.465
   55   1HB   LEU   9          HB1       LEU   9   1.368   3.643  -6.040
   56   2HB   LEU   9          HB2       LEU   9   1.999   2.709  -4.679
   57    HG   LEU   9           HG       LEU   9   4.127   2.299  -6.110
   58   1HD1  LEU   9          HD11      LEU   9   2.880   4.577  -7.699
   59   2HD1  LEU   9          HD12      LEU   9   4.604   4.198  -7.710
   60   3HD1  LEU   9          HD13      LEU   9   3.450   2.996  -8.302
   61   1HD2  LEU   9          HD21      LEU   9   4.068   3.750  -4.156
   62   2HD2  LEU   9          HD22      LEU   9   5.102   4.424  -5.419
   63   3HD2  LEU   9          HD23      LEU   9   3.478   5.105  -5.152
   64    H    VAL  10           H        VAL  10   2.871   0.041  -7.981
   65    HA   VAL  10           HA       VAL  10   4.078  -1.652  -5.803
   66    HB   VAL  10           HB       VAL  10   3.468  -2.442  -8.684
   67   1HG1  VAL  10          HG11      VAL  10   4.610  -4.080  -6.354
   68   2HG1  VAL  10          HG12      VAL  10   4.184  -4.700  -7.962
   69   3HG1  VAL  10          HG13      VAL  10   5.521  -3.570  -7.794
   70   1HG2  VAL  10          HG21      VAL  10   2.248  -3.347  -6.016
   71   2HG2  VAL  10          HG22      VAL  10   1.416  -2.408  -7.279
   72   3HG2  VAL  10          HG23      VAL  10   1.907  -4.076  -7.593
   73    H    CYS  11           H        CYS  11   6.250  -1.884  -5.783
   74    HA   CYS  11           HA       CYS  11   7.866  -0.437  -7.823
   75   1HB   CYS  11          HB1       CYS  11   8.285  -0.646  -4.834
   76   2HB   CYS  11          HB2       CYS  11   9.421   0.091  -5.961
   77   1HN   NH2  12          HN1       NH2  12   9.813  -1.406  -8.472
   78   2HN   NH2  12          HN2       NH2  12  10.171  -3.084  -8.050
  Start of MODEL   18
    1   1H    ACE   1          HA1       ACE   1  11.907   1.126 -10.224
    2   2H    ACE   1          HA2       ACE   1  11.176   0.527 -11.727
    3   3H    ACE   1          HA3       ACE   1  11.145   2.269 -11.354
    4    H    CYS   2           H        CYS   2   9.057   2.825 -10.868
    5    HA   CYS   2           HA       CYS   2   7.440   0.963  -9.254
    6   1HB   CYS   2          HB1       CYS   2   7.623   3.945  -8.804
    7   2HB   CYS   2          HB2       CYS   2   6.629   2.824  -7.862
    8    H    HIS   3           H        HIS   3   5.447   0.668  -9.927
    9    HA   HIS   3           HA       HIS   3   4.191   2.387 -12.001
   10   1HB   HIS   3          HB1       HIS   3   3.658   0.512 -13.391
   11   2HB   HIS   3          HB2       HIS   3   5.385   0.486 -13.126
   12    HD1  HIS   3           HD1      HIS   3   6.277  -1.465 -11.387
   13    HD2  HIS   3           HD2      HIS   3   2.255  -1.652 -12.626
   14    HE1  HIS   3           HE1      HIS   3   5.459  -3.848 -10.906
   15    H    TRP   4           H        TRP   4   1.870   1.058 -12.352
   16    HA   TRP   4           HA       TRP   4   0.574   0.966  -9.634
   17   1HB   TRP   4          HB1       TRP   4  -0.244   2.599 -12.068
   18   2HB   TRP   4          HB2       TRP   4  -1.225   2.328 -10.639
   19    HD1  TRP   4           HD1      TRP   4   1.896   4.249 -11.754
   20    HE1  TRP   4           HE1      TRP   4   2.282   6.198 -10.138
   21    HE3  TRP   4           HE3      TRP   4  -1.771   3.235  -8.330
   22    HZ2  TRP   4           HZ2      TRP   4   1.150   7.215  -7.703
   23    HZ3  TRP   4           HZ3      TRP   4  -2.171   4.790  -6.428
   24    HH2  TRP   4           HH2      TRP   4  -0.708   6.770  -6.100
   25    H    GLU   5           H        GLU   5  -1.219  -0.189  -9.453
   26    HA   GLU   5           HA       GLU   5  -1.828  -2.221 -11.579
   27   1HB   GLU   5          HB1       GLU   5  -1.671  -2.322  -8.556
   28   2HB   GLU   5          HB2       GLU   5  -2.466  -3.592  -9.474
   29   1HG   GLU   5          HG1       GLU   5   0.405  -2.785 -10.079
   30   2HG   GLU   5          HG2       GLU   5  -0.005  -3.935  -8.811
   31    H    GLY   6           H        GLY   6  -3.100   0.450 -11.003
   32   1HA   GLY   6          HA1       GLY   6  -5.199   1.306 -11.540
   33   2HA   GLY   6          HA2       GLY   6  -5.869  -0.323 -11.493
   34    H    ASN   7           H        ASN   7  -4.309   0.191  -8.650
   35    HA   ASN   7           HA       ASN   7  -6.588   1.311  -7.084
   36   1HB   ASN   7          HB1       ASN   7  -6.344  -0.896  -5.675
   37   2HB   ASN   7          HB2       ASN   7  -7.262  -0.919  -7.181
   38   1HD2  ASN   7          HD21      ASN   7  -6.886  -2.790  -8.324
   39   2HD2  ASN   7          HD22      ASN   7  -5.226  -3.156  -8.771
   40    H    LYS   8           H        LYS   8  -3.333  -0.155  -6.929
   41    HA   LYS   8           HA       LYS   8  -2.440   1.964  -5.044
   42   1HB   LYS   8          HB1       LYS   8  -3.175  -0.347  -4.064
   43   2HB   LYS   8          HB2       LYS   8  -1.687  -0.971  -4.770
   44   1HG   LYS   8          HG1       LYS   8  -0.448   0.802  -3.347
   45   2HG   LYS   8          HG2       LYS   8  -2.026   1.217  -2.667
   46   1HD   LYS   8          HD1       LYS   8  -1.058  -0.262  -1.107
   47   2HD   LYS   8          HD2       LYS   8  -2.234  -1.247  -1.988
   48   1HE   LYS   8          HE1       LYS   8  -0.247  -1.987  -3.475
   49   2HE   LYS   8          HE2       LYS   8   0.795  -1.186  -2.286
   50   1HZ   LYS   8          HZ1       LYS   8  -0.318  -2.602  -0.612
   51   2HZ   LYS   8          HZ2       LYS   8  -1.021  -3.441  -1.843
   52   3HZ   LYS   8          HZ3       LYS   8   0.622  -3.426  -1.690
   53    H    LEU   9           H        LEU   9  -0.020   1.803  -4.782
   54    HA   LEU   9           HA       LEU   9   1.438   1.816  -7.342
   55   1HB   LEU   9          HB1       LEU   9   1.554   3.736  -5.756
   56   2HB   LEU   9          HB2       LEU   9   2.062   2.650  -4.472
   57    HG   LEU   9           HG       LEU   9   4.154   2.154  -5.946
   58   1HD1  LEU   9          HD11      LEU   9   3.160   4.751  -7.209
   59   2HD1  LEU   9          HD12      LEU   9   4.802   4.114  -7.378
   60   3HD1  LEU   9          HD13      LEU   9   3.440   3.195  -8.029
   61   1HD2  LEU   9          HD21      LEU   9   4.221   3.409  -3.835
   62   2HD2  LEU   9          HD22      LEU   9   5.357   4.037  -5.030
   63   3HD2  LEU   9          HD23      LEU   9   3.840   4.911  -4.712
   64    H    VAL  10           H        VAL  10   3.087   0.413  -7.847
   65    HA   VAL  10           HA       VAL  10   4.123  -1.498  -5.799
   66    HB   VAL  10           HB       VAL  10   3.311  -2.215  -8.648
   67   1HG1  VAL  10          HG11      VAL  10   4.773  -3.882  -6.546
   68   2HG1  VAL  10          HG12      VAL  10   4.061  -4.529  -8.041
   69   3HG1  VAL  10          HG13      VAL  10   5.397  -3.398  -8.140
   70   1HG2  VAL  10          HG21      VAL  10   2.282  -3.097  -5.918
   71   2HG2  VAL  10          HG22      VAL  10   1.368  -2.306  -7.226
   72   3HG2  VAL  10          HG23      VAL  10   1.927  -3.965  -7.426
   73    H    CYS  11           H        CYS  11   6.302  -1.319  -5.608
   74    HA   CYS  11           HA       CYS  11   7.913  -0.453  -7.957
   75   1HB   CYS  11          HB1       CYS  11   8.791  -0.641  -5.078
   76   2HB   CYS  11          HB2       CYS  11   9.743  -0.064  -6.437
   77   1HN   NH2  12          HN1       NH2  12   8.936  -2.015  -9.107
   78   2HN   NH2  12          HN2       NH2  12   9.300  -3.619  -8.464
  Start of MODEL   19
    1   1H    ACE   1          HA1       ACE   1  10.842   1.198 -11.966
    2   2H    ACE   1          HA2       ACE   1  10.897   2.766 -11.126
    3   3H    ACE   1          HA3       ACE   1  11.772   1.372 -10.461
    4    H    CYS   2           H        CYS   2   8.769   3.042 -10.626
    5    HA   CYS   2           HA       CYS   2   7.372   0.878  -9.211
    6   1HB   CYS   2          HB1       CYS   2   7.224   3.816  -8.524
    7   2HB   CYS   2          HB2       CYS   2   6.363   2.532  -7.664
    8    H    HIS   3           H        HIS   3   5.417   0.427  -9.954
    9    HA   HIS   3           HA       HIS   3   4.242   2.104 -12.132
   10   1HB   HIS   3          HB1       HIS   3   3.681   0.090 -13.307
   11   2HB   HIS   3          HB2       HIS   3   5.392   0.018 -12.948
   12    HD1  HIS   3           HD1      HIS   3   6.057  -1.751 -10.838
   13    HD2  HIS   3           HD2      HIS   3   2.160  -1.884 -12.426
   14    HE1  HIS   3           HE1      HIS   3   5.056  -4.003 -10.153
   15    H    TRP   4           H        TRP   4   1.869   1.823 -12.359
   16    HA   TRP   4           HA       TRP   4   0.550   1.365  -9.730
   17   1HB   TRP   4          HB1       TRP   4  -0.452   2.683 -12.265
   18   2HB   TRP   4          HB2       TRP   4  -1.408   2.337 -10.836
   19    HD1  TRP   4           HD1      TRP   4   1.503   4.609 -11.865
   20    HE1  TRP   4           HE1      TRP   4   1.602   6.580 -10.216
   21    HE3  TRP   4           HE3      TRP   4  -2.015   3.046  -8.555
   22    HZ2  TRP   4           HZ2      TRP   4   0.329   7.356  -7.734
   23    HZ3  TRP   4           HZ3      TRP   4  -2.533   4.367  -6.504
   24    HH2  TRP   4           HH2      TRP   4  -1.378   6.540  -6.104
   25    H    GLU   5           H        GLU   5  -1.056  -0.087  -9.416
   26    HA   GLU   5           HA       GLU   5  -2.003  -1.805 -11.693
   27   1HB   GLU   5          HB1       GLU   5  -1.311  -2.686  -8.871
   28   2HB   GLU   5          HB2       GLU   5  -2.328  -3.627  -9.970
   29   1HG   GLU   5          HG1       GLU   5  -0.473  -3.686 -11.630
   30   2HG   GLU   5          HG2       GLU   5   0.578  -2.901 -10.440
   31    H    GLY   6           H        GLY   6  -3.625  -0.070 -11.818
   32   1HA   GLY   6          HA1       GLY   6  -5.811   0.586 -11.698
   33   2HA   GLY   6          HA2       GLY   6  -6.112  -0.870 -10.762
   34    H    ASN   7           H        ASN   7  -4.964  -0.458  -8.415
   35    HA   ASN   7           HA       ASN   7  -6.057   2.093  -7.239
   36   1HB   ASN   7          HB1       ASN   7  -6.662  -0.800  -6.511
   37   2HB   ASN   7          HB2       ASN   7  -6.772   0.468  -5.305
   38   1HD2  ASN   7          HD22      ASN   7  -7.756   1.731  -8.449
   39   2HD2  ASN   7          HD21      ASN   7  -9.463   1.520  -8.031
   40    H    LYS   8           H        LYS   8  -3.351   0.019  -7.399
   41    HA   LYS   8           HA       LYS   8  -2.189   1.317  -4.964
   42   1HB   LYS   8          HB1       LYS   8  -1.694  -1.507  -6.007
   43   2HB   LYS   8          HB2       LYS   8  -0.929  -0.798  -4.585
   44   1HG   LYS   8          HG1       LYS   8  -3.097  -0.688  -3.426
   45   2HG   LYS   8          HG2       LYS   8  -3.914  -1.379  -4.830
   46   1HD   LYS   8          HD1       LYS   8  -1.767  -2.816  -3.194
   47   2HD   LYS   8          HD2       LYS   8  -3.511  -3.029  -3.041
   48   1HE   LYS   8          HE1       LYS   8  -3.114  -4.776  -4.450
   49   2HE   LYS   8          HE2       LYS   8  -3.381  -3.504  -5.653
   50   1HZ   LYS   8          HZ1       LYS   8  -0.951  -3.219  -5.664
   51   2HZ   LYS   8          HZ2       LYS   8  -0.808  -4.536  -4.687
   52   3HZ   LYS   8          HZ3       LYS   8  -1.442  -4.695  -6.202
   53    H    LEU   9           H        LEU   9   0.085   1.435  -4.935
   54    HA   LEU   9           HA       LEU   9   1.472   1.677  -7.555
   55   1HB   LEU   9          HB1       LEU   9   1.391   3.748  -6.137
   56   2HB   LEU   9          HB2       LEU   9   2.091   2.831  -4.792
   57    HG   LEU   9           HG       LEU   9   4.148   2.426  -6.254
   58   1HD1  LEU   9          HD11      LEU   9   3.070   2.889  -8.463
   59   2HD1  LEU   9          HD12      LEU   9   2.885   4.592  -7.992
   60   3HD1  LEU   9          HD13      LEU   9   4.497   3.892  -8.195
   61   1HD2  LEU   9          HD21      LEU   9   4.139   4.182  -4.528
   62   2HD2  LEU   9          HD22      LEU   9   5.090   4.665  -5.942
   63   3HD2  LEU   9          HD23      LEU   9   3.463   5.339  -5.694
   64    H    VAL  10           H        VAL  10   3.073   0.193  -7.942
   65    HA   VAL  10           HA       VAL  10   4.142  -1.441  -5.686
   66    HB   VAL  10           HB       VAL  10   3.400  -2.463  -8.449
   67   1HG1  VAL  10          HG11      VAL  10   4.661  -3.876  -6.048
   68   2HG1  VAL  10          HG12      VAL  10   4.099  -4.676  -7.531
   69   3HG1  VAL  10          HG13      VAL  10   5.450  -3.554  -7.607
   70   1HG2  VAL  10          HG21      VAL  10   2.171  -2.991  -5.709
   71   2HG2  VAL  10          HG22      VAL  10   1.370  -2.330  -7.163
   72   3HG2  VAL  10          HG23      VAL  10   1.891  -4.012  -7.136
   73    H    CYS  11           H        CYS  11   6.283  -1.433  -5.549
   74    HA   CYS  11           HA       CYS  11   7.910  -0.293  -7.764
   75   1HB   CYS  11          HB1       CYS  11   8.482  -0.684  -4.822
   76   2HB   CYS  11          HB2       CYS  11   9.642  -0.059  -5.990
   77   1HN   NH2  12          HN1       NH2  12   9.673  -1.380  -8.636
   78   2HN   NH2  12          HN2       NH2  12   9.916  -3.100  -8.343
  Start of MODEL   20
    1   1H    ACE   1          HA1       ACE   1  11.831   0.842 -10.499
    2   2H    ACE   1          HA2       ACE   1  10.919   0.815 -12.017
    3   3H    ACE   1          HA3       ACE   1  11.181   2.359 -11.167
    4    H    CYS   2           H        CYS   2   9.029   2.886 -10.743
    5    HA   CYS   2           HA       CYS   2   7.352   0.882  -9.333
    6   1HB   CYS   2          HB1       CYS   2   7.364   3.848  -8.800
    7   2HB   CYS   2          HB2       CYS   2   6.398   2.641  -7.943
    8    H    HIS   3           H        HIS   3   5.315   0.651  -9.963
    9    HA   HIS   3           HA       HIS   3   4.127   2.428 -12.019
   10   1HB   HIS   3          HB1       HIS   3   3.318   0.541 -13.307
   11   2HB   HIS   3          HB2       HIS   3   5.062   0.521 -13.236
   12    HD1  HIS   3           HD1      HIS   3   5.992  -1.307 -11.150
   13    HD2  HIS   3           HD2      HIS   3   2.203  -1.786 -12.923
   14    HE1  HIS   3           HE1      HIS   3   5.336  -3.760 -10.843
   15    H    TRP   4           H        TRP   4   1.684   1.482 -12.329
   16    HA   TRP   4           HA       TRP   4   0.488   1.371  -9.595
   17   1HB   TRP   4          HB1       TRP   4  -0.255   3.024 -12.025
   18   2HB   TRP   4          HB2       TRP   4  -1.408   2.653 -10.760
   19    HD1  TRP   4           HD1      TRP   4   1.565   4.859 -11.477
   20    HE1  TRP   4           HE1      TRP   4   1.796   6.611  -9.606
   21    HE3  TRP   4           HE3      TRP   4  -1.906   3.032  -8.252
   22    HZ2  TRP   4           HZ2      TRP   4   0.566   7.173  -7.044
   23    HZ3  TRP   4           HZ3      TRP   4  -2.392   4.188  -6.094
   24    HH2  TRP   4           HH2      TRP   4  -1.165   6.261  -5.495
   25    H    GLU   5           H        GLU   5  -0.753  -0.294  -9.213
   26    HA   GLU   5           HA       GLU   5  -1.847  -1.922 -11.456
   27   1HB   GLU   5          HB1       GLU   5  -1.051  -2.692  -8.627
   28   2HB   GLU   5          HB2       GLU   5  -1.906  -3.754  -9.747
   29   1HG   GLU   5          HG1       GLU   5   0.820  -2.508 -10.346
   30   2HG   GLU   5          HG2       GLU   5   0.588  -4.105  -9.650
   31    H    GLY   6           H        GLY   6  -3.533  -0.645 -11.816
   32   1HA   GLY   6          HA1       GLY   6  -5.679   0.153 -11.686
   33   2HA   GLY   6          HA2       GLY   6  -5.990  -1.009 -10.389
   34    H    ASN   7           H        ASN   7  -5.651  -0.390  -8.256
   35    HA   ASN   7           HA       ASN   7  -5.724   2.554  -7.735
   36   1HB   ASN   7          HB1       ASN   7  -7.729   0.860  -7.381
   37   2HB   ASN   7          HB2       ASN   7  -6.867   0.422  -5.908
   38   1HD2  ASN   7          HD22      ASN   7  -6.055   2.756  -4.796
   39   2HD2  ASN   7          HD21      ASN   7  -7.487   3.798  -4.549
   40    H    LYS   8           H        LYS   8  -3.454   0.175  -7.540
   41    HA   LYS   8           HA       LYS   8  -2.316   1.154  -4.946
   42   1HB   LYS   8          HB1       LYS   8  -3.587  -0.843  -4.638
   43   2HB   LYS   8          HB2       LYS   8  -2.809  -1.660  -5.976
   44   1HG   LYS   8          HG1       LYS   8  -1.227  -0.806  -3.513
   45   2HG   LYS   8          HG2       LYS   8  -2.210  -2.274  -3.545
   46   1HD   LYS   8          HD1       LYS   8  -1.000  -3.012  -5.621
   47   2HD   LYS   8          HD2       LYS   8   0.130  -1.683  -5.388
   48   1HE   LYS   8          HE1       LYS   8  -0.423  -3.762  -3.240
   49   2HE   LYS   8          HE2       LYS   8   0.770  -4.017  -4.524
   50   1HZ   LYS   8          HZ1       LYS   8   1.904  -2.048  -3.796
   51   2HZ   LYS   8          HZ2       LYS   8   0.826  -1.832  -2.570
   52   3HZ   LYS   8          HZ3       LYS   8   1.800  -3.165  -2.586
   53    H    LEU   9           H        LEU   9  -0.264   1.708  -4.940
   54    HA   LEU   9           HA       LEU   9   1.377   1.667  -7.329
   55   1HB   LEU   9          HB1       LEU   9   1.265   3.562  -5.695
   56   2HB   LEU   9          HB2       LEU   9   1.827   2.476  -4.420
   57    HG   LEU   9           HG       LEU   9   4.000   2.216  -5.829
   58   1HD1  LEU   9          HD11      LEU   9   3.016   3.284  -7.910
   59   2HD1  LEU   9          HD12      LEU   9   3.046   4.839  -7.041
   60   3HD1  LEU   9          HD13      LEU   9   4.554   3.965  -7.369
   61   1HD2  LEU   9          HD21      LEU   9   3.232   4.832  -4.490
   62   2HD2  LEU   9          HD22      LEU   9   3.944   3.392  -3.734
   63   3HD2  LEU   9          HD23      LEU   9   4.899   4.339  -4.886
   64    H    VAL  10           H        VAL  10   3.063   0.428  -7.865
   65    HA   VAL  10           HA       VAL  10   4.060  -1.645  -5.953
   66    HB   VAL  10           HB       VAL  10   3.260  -2.081  -8.862
   67   1HG1  VAL  10          HG11      VAL  10   5.246  -3.467  -8.209
   68   2HG1  VAL  10          HG12      VAL  10   4.323  -4.096  -6.827
   69   3HG1  VAL  10          HG13      VAL  10   3.802  -4.434  -8.490
   70   1HG2  VAL  10          HG21      VAL  10   2.040  -2.960  -6.218
   71   2HG2  VAL  10          HG22      VAL  10   1.252  -2.079  -7.556
   72   3HG2  VAL  10          HG23      VAL  10   1.678  -3.780  -7.740
   73    H    CYS  11           H        CYS  11   6.177  -1.507  -5.704
   74    HA   CYS  11           HA       CYS  11   7.932  -0.401  -7.850
   75   1HB   CYS  11          HB1       CYS  11   8.345  -0.559  -4.851
   76   2HB   CYS  11          HB2       CYS  11   9.537   0.011  -6.009
   77   1HN   NH2  12          HN1       NH2  12   9.624  -1.672  -8.603
   78   2HN   NH2  12          HN2       NH2  12   9.928  -3.298  -7.988