*HEADER    NEUROTOXIN                              12-DEC-92   1TCG      
*COMPND    MU-CONOTOXIN GIIIA (PREVIOUSLY KNOWN AS GEOGRAPHUTOXIN I)     
*COMPND   2 (NMR, MINIMIZED AVERAGE STRUCTURE)                           
*SOURCE    SYNTHETIC PEPTIDE BASED ON THE SEQUENCE FROM                  
*SOURCE   2 (CONUS GEOGRAPHUS L.)                                        
*EXPDTA    NMR                                                           
*AUTHOR    D.KOHDA,J.-M.LANCELIN,F.INAGAKI,K.WAKAMATSU                   
*REVDAT   1   12-OCT-04 1TCG    0   

remarks   mu-Conotoxin GIIIA                      K.Wakamatsu  Nov. 25, 1991 
remarks   1st value is equ. value, 2nd value is error on - side
remarks   3rd value is error on + side.
remarks   TH   r0   dlow dhigh
remarks   0    2.9  1.1  1.1  ( 1.8 - 4.0 )
remarks   1    2.9  1.1  1.1  ( 1.8 - 4.0 )
remarks   2    2.4  0.6  0.6  ( 1.8 - 3.0 )
remarks   3    2.1  0.3  0.4  ( 1.8 - 2.5 )
remarks   No pseudoatoms are used.
set echo=false end
set wrnlev=0 end
! NOEs
assign (resid   1 and name HA  )(resid   2 and name HN  ) 2.10 0.30 0.40
assign (resid   1 and name HB# )(resid   2 and name HN  ) 2.90 1.10 1.10
assign (resid   2 and name HA  )(resid   3 and name HN  ) 2.40 0.60 0.60
assign (resid   2 and name HA  )(resid   3 and name HA  ) 2.90 1.10 1.10
assign (resid   2 and name HB# )(resid   3 and name HN  ) 2.90 1.10 1.10
assign (resid   3 and name HN  )(resid   4 and name HN  ) 2.40 0.60 0.60
assign (resid   3 and name HA  )(resid   4 and name HN  ) 2.90 1.10 1.10
assign (resid   3 and name HB2 )(resid   4 and name HN  ) 2.90 1.10 1.10
assign (resid   3 and name HB2 )(resid   4 and name HB1 ) 2.90 1.10 1.10
assign (resid   3 and name HB1 )(resid   4 and name HN  ) 2.90 1.10 1.10
assign (resid   3 and name HA  )(resid   9 and name HN  ) 2.90 1.10 1.10
assign (resid   3 and name HA  )(resid   9 and name HA  ) 2.90 1.10 1.10
assign (resid   3 and name HA  )(resid   9 and name HB2 ) 2.90 1.10 1.10
assign (resid   3 and name HA  )(resid   9 and name HB1 ) 2.90 1.10 1.10
assign (resid   3 and name HA  )(resid   9 and name HG# ) 2.90 1.10 1.10 
assign (resid   3 and name HB2 )(resid  15 and name HA  ) 2.90 1.10 1.10
assign (resid   3 and name HB1 )(resid  15 and name HA  ) 2.90 1.10 1.10
assign (resid   3 and name HB1 )(resid  15 and name HB# ) 2.40 0.60 0.60
assign (resid   3 and name HB2 )(resid  18 and name HG# ) 2.90 1.10 1.10
assign (resid   3 and name HB1 )(resid  18 and name HG# ) 2.90 1.10 1.10
assign (resid   4 and name HN  )(resid   5 and name HN  ) 2.40 0.60 0.60
assign (resid   4 and name HA  )(resid   5 and name HN  ) 2.90 1.10 1.10
assign (resid   4 and name HB2 )(resid   5 and name HN  ) 2.90 1.10 1.10
assign (resid   4 and name HA  )(resid   8 and name HA  ) 2.40 0.60 0.60
assign (resid   4 and name HA  )(resid   8 and name HB2 ) 2.90 1.10 1.10
assign (resid   4 and name HA  )(resid   8 and name HB1 ) 2.40 0.60 0.60
assign (resid   4 and name HA  )(resid   8 and name HG# ) 2.90 1.10 1.10 
assign (resid   4 and name HA  )(resid   8 and name HD# ) 2.90 1.10 1.10
assign (resid   4 and name HA  )(resid   8 and name HE# ) 2.90 1.10 1.10
assign (resid   4 and name HB1 )(resid  20 and name HB2 ) 2.90 1.10 1.10
assign (resid   4 and name HB1 )(resid  20 and name HB1 ) 2.90 1.10 1.10
assign (resid   5 and name HA  )(resid   6 and name HD# ) 2.10 0.30 0.40 
assign (resid   5 and name HB  )(resid   6 and name HD# ) 2.90 1.10 1.10 
assign (resid   5 and name HG2#)(resid   6 and name HG  ) 2.90 1.10 1.10
assign (resid   5 and name HG2#)(resid   6 and name HD# ) 2.90 1.10 1.10 
assign (resid   6 and name HA  )(resid   8 and name HA  ) 2.90 1.10 1.10
assign (resid   6 and name HA  )(resid   8 and name HG# ) 2.90 1.10 1.10 
assign (resid   7 and name HA  )(resid   8 and name HN  ) 2.40 0.60 0.60
assign (resid   7 and name HB# )(resid   8 and name HN  ) 2.90 1.10 1.10 
assign (resid   8 and name HA  )(resid   9 and name HN  ) 2.10 0.30 0.40
assign (resid   9 and name HN  )(resid  10 and name HN  ) 2.90 1.10 1.10
assign (resid  10 and name HN  )(resid  11 and name HN  ) 2.90 1.10 1.10
assign (resid  10 and name HA  )(resid  11 and name HN  ) 2.90 1.10 1.10
assign (resid  10 and name HB1 )(resid  12 and name HN  ) 2.90 1.10 1.10
assign (resid  10 and name HA  )(resid  15 and name HB# ) 2.10 0.30 0.40
assign (resid  10 and name HA  )(resid  16 and name HA  ) 2.90 1.10 1.10
assign (resid  10 and name HB2 )(resid  21 and name HA  ) 2.90 1.10 1.10
assign (resid  11 and name HN  )(resid  12 and name HN  ) 2.40 0.60 0.60
assign (resid  11 and name HA  )(resid  12 and name HN  ) 2.90 1.10 1.10
assign (resid  11 and name HB# )(resid  12 and name HN  ) 2.90 1.10 1.10
assign (resid  11 and name HA  )(resid  16 and name HE# ) 2.90 1.10 1.10
assign (resid  12 and name HA  )(resid  13 and name HN  ) 2.10 0.30 0.40
assign (resid  12 and name HB# )(resid  13 and name HN  ) 2.90 1.10 1.10 
assign (resid  12 and name HB# )(resid  15 and name HB# ) 2.90 1.10 1.10 
assign (resid  13 and name HN  )(resid  14 and name HN  ) 2.40 0.60 0.60
assign (resid  13 and name HA  )(resid  14 and name HN  ) 2.90 1.10 1.10
assign (resid  13 and name HB# )(resid  14 and name HN  ) 2.90 1.10 1.10 
assign (resid  13 and name HG# )(resid  14 and name HN  ) 2.90 1.10 1.10
assign (resid  13 and name HA  )(resid  16 and name HE# ) 2.90 1.10 1.10
assign (resid  14 and name HN  )(resid  15 and name HN  ) 2.40 0.60 0.60
assign (resid  14 and name HB# )(resid  15 and name HN  ) 2.90 1.10 1.10
assign (resid  14 and name HA  )(resid  17 and name HG  ) 2.90 1.10 1.10
assign (resid  15 and name HN  )(resid  16 and name HN  ) 2.10 0.30 0.40
assign (resid  15 and name HN  )(resid  16 and name HA  ) 2.90 1.10 1.10
assign (resid  15 and name HB# )(resid  16 and name HN  ) 2.90 1.10 1.10
assign (resid  15 and name HA  )(resid  17 and name HD# ) 2.90 1.10 1.10
assign (resid  15 and name HA  )(resid  18 and name HG# ) 2.90 1.10 1.10
assign (resid  16 and name HN  )(resid  17 and name HD# ) 2.90 1.10 1.10 
assign (resid  16 and name HA  )(resid  17 and name HD# ) 2.90 1.10 1.10
assign (resid  16 and name HB# )(resid  17 and name HD# ) 2.40 0.60 0.60 
assign (resid  16 and name HA  )(resid  21 and name HB2 ) 2.10 0.30 0.40
assign (resid  16 and name HA  )(resid  21 and name HB1 ) 2.90 1.10 1.10
assign (resid  17 and name HD# )(resid  18 and name HN  ) 2.90 1.10 1.10
assign (resid  17 and name HA  )(resid  22 and name HB# ) 2.90 1.10 1.10
assign (resid  18 and name HN  )(resid  19 and name HN  ) 2.90 1.10 1.10
assign (resid  18 and name HA  )(resid  19 and name HN  ) 2.10 0.30 0.40
assign (resid  18 and name HB# )(resid  19 and name HN  ) 2.90 1.10 1.10
assign (resid  18 and name HG# )(resid  19 and name HN  ) 2.90 1.10 1.10
assign (resid  18 and name HB# )(resid  20 and name HN  ) 2.90 1.10 1.10
assign (resid  18 and name HG# )(resid  20 and name HN  ) 2.90 1.10 1.10
assign (resid  19 and name HN  )(resid  20 and name HN  ) 2.40 0.60 0.60
assign (resid  19 and name HA  )(resid  20 and name HN  ) 2.90 1.10 1.10
assign (resid  19 and name HB# )(resid  20 and name HN  ) 2.90 1.10 1.10
assign (resid  19 and name HA  )(resid  21 and name HN  ) 2.90 1.10 1.10
assign (resid  20 and name HN  )(resid  21 and name HN  ) 2.40 0.60 0.60
assign (resid  20 and name HA  )(resid  21 and name HN  ) 2.90 1.10 1.10
assign (resid  21 and name HA  )(resid  22 and name HN  ) 2.90 1.10 1.10
assign (resid  21 and name HB1 )(resid  22 and name HN  ) 2.40 0.60 0.60
remarks   S-S bridges
assign (resid   3 and name SG  )(resid  15 and name SG  ) 2.02 0.10 0.10
assign (resid   4 and name SG  )(resid  20 and name SG  ) 2.02 0.10 0.10
assign (resid  10 and name SG  )(resid  21 and name SG  ) 2.02 0.10 0.10
set echo=true end
set wrnlev=5 end


!    J>8.0Hz
 assign (resid   1 and name c) (resid   2 and name n) (resid   2 and name ca)
 (resid   2 and name c)    1.0 -120.0   40.0 2
 assign (resid   3 and name c) (resid   4 and name n) (resid   4 and name ca)
 (resid   4 and name c)    1.0 -120.0   40.0 2
 assign (resid   4 and name c) (resid   5 and name n) (resid   5 and name ca)
 (resid   5 and name c)    1.0 -120.0   40.0 2
 assign (resid   10 and name c) (resid   11 and name n) (resid   11 and name ca)
 (resid   11 and name c)    1.0 -120.0   40.0 2
 assign (resid   11 and name c) (resid   12 and name n) (resid   12 and name ca)
 (resid   12 and name c)    1.0 -120.0   40.0 2
 assign (resid   14 and name c) (resid   15 and name n) (resid   15 and name ca)
 (resid   15 and name c)    1.0 -120.0   40.0 2
 assign (resid   20 and name c) (resid   21 and name n) (resid   21 and name ca)
 (resid   21 and name c)    1.0 -120.0   40.0 2
!    J<5.5Hz
 assign (resid   2 and name c) (resid   3 and name n) (resid   3 and name ca)
 (resid   3 and name c)    1.0  -65.0   25.0 2
 assign (resid   7 and name c) (resid   8 and name n) (resid   8 and name ca)
 (resid   8 and name c)    1.0  -65.0   25.0 2
 assign (resid   12 and name c) (resid   13 and name n) (resid   13 and name ca)
 (resid   13 and name c)    1.0  -65.0   25.0 2
 assign (resid   13 and name c) (resid   14 and name n) (resid   14 and name ca)
 (resid   14 and name c)    1.0  -65.0   25.0 2
 assign (resid  18 and name c) (resid  19 and name n) (resid  19 and name ca)
 (resid  19 and name c)    1.0  -65.0   25.0 2
 assign (resid  19 and name c) (resid  20 and name n) (resid  20 and name ca)
 (resid  20 and name c)    1.0  -65.0   25.0 2
 assign (resid  21 and name c) (resid  22 and name n) (resid  22 and name ca)
 (resid  22 and name c)    1.0  -65.0   25.0 2
!   Cys chi1
 assign (resid  3  and name n) (resid  3 and name ca) (resid  3 and name cb)
 (resid  3 and name sg)    1.0 -60.0   60.0 2
 assign (resid  4  and name n) (resid  4 and name ca) (resid  4 and name cb)
 (resid  4 and name sg)    1.0 -60.0   60.0 2
 assign (resid  10  and name n) (resid  10 and name ca) (resid  10 and name cb)
 (resid  10 and name sg)    1.0 -60.0   60.0 2
 assign (resid  20  and name n) (resid  20 and name ca) (resid  20 and name cb)
 (resid  20 and name sg)    1.0 60.0   40.0 2
 assign (resid  21 and name n) (resid  21 and name ca) (resid  21 and name cb)
 (resid  21 and name sg)    1.0 -60.0   60.0 2
!  others chi1
 assign (resid  8  and name n) (resid  8 and name ca) (resid  8 and name cb)
 (resid  8 and name cg)    1.0 -60.0   60.0 2

  Entry H atom name         Submitted Coord H atom name
    1   1H    ARG   1          1H        ARG   1  -0.800   0.231   0.231
    2   2H    ARG   1          2H        ARG   1   0.167  -1.026  -1.026
    3   3H    ARG   1          3H        ARG   1   0.852   0.495   0.495
    4    HA   ARG   1           HA       ARG   1  -1.091  -0.217  -0.217
    5   1HB   ARG   1          1HB       ARG   1  -0.021   2.508   2.508
    6   2HB   ARG   1          2HB       ARG   1  -0.914   2.230   2.230
    7   1HG   ARG   1          1HG       ARG   1  -2.806   1.305   1.305
    8   2HG   ARG   1          2HG       ARG   1  -1.922   1.791   1.791
    9   1HD   ARG   1          1HD       ARG   1  -1.816   4.132   4.132
   10   2HD   ARG   1          2HD       ARG   1  -3.247   3.502   3.502
   11    HE   ARG   1           HE       ARG   1  -4.435   3.800   3.800
   12   1HH1  ARG   1          1HH2      ARG   1  -3.559   2.297   2.297
   13   2HH1  ARG   1          2HH2      ARG   1  -2.560   3.277   3.277
   14   1HH2  ARG   1          1HH1      ARG   1  -2.071   5.711   5.711
   15   2HH2  ARG   1          2HH1      ARG   1  -1.695   5.261   5.261
   16    H    ASP   2           H        ASP   2  -0.054  -0.857  -0.857
   17    HA   ASP   2           HA       ASP   2   2.589   0.299   0.299
   18   1HB   ASP   2          1HB       ASP   2   2.361  -2.217  -2.217
   19   2HB   ASP   2          2HB       ASP   2   2.640  -2.590  -2.590
   20    H    CYS   3           H        CYS   3   3.402  -0.535  -0.535
   21    HA   CYS   3           HA       CYS   3   1.660   0.132   0.132
   22   1HB   CYS   3          1HB       CYS   3   3.735  -2.000  -2.000
   23   2HB   CYS   3          2HB       CYS   3   3.317  -0.660  -0.660
   24    H    CYS   4           H        CYS   4   1.995  -3.008  -3.008
   25    HA   CYS   4           HA       CYS   4  -0.293  -3.895  -3.895
   26   1HB   CYS   4          1HB       CYS   4   1.226  -6.191  -6.191
   27   2HB   CYS   4          2HB       CYS   4   1.114  -5.246  -5.246
   28    H    THR   5           H        THR   5   0.899  -3.588  -3.588
   29    HA   THR   5           HA       THR   5  -0.326  -6.026  -6.026
   30    HB   THR   5           HB       THR   5   0.155  -3.617  -3.617
   31    HG1  THR   5           HG1      THR   5   1.811  -4.182  -4.182
   32   1HG2  THR   5          1HG2      THR   5   0.633  -6.634  -6.634
   33   2HG2  THR   5          2HG2      THR   5   1.433  -5.513  -5.513
   34   3HG2  THR   5          3HG2      THR   5  -0.323  -5.624  -5.624
   35    HA   HYP   6           HA       HYP   6  -4.486  -4.492  -4.492
   36   1HB   HYP   6          1HB       HYP   6  -5.326  -5.789  -5.789
   37   2HB   HYP   6          2HB       HYP   6  -5.554  -6.375  -6.375
   38    HG   HYP   6           HG       HYP   6  -3.622  -7.342  -7.342
   39   1HD1  HYP   6          1HD1      HYP   6  -2.283  -7.226  -7.226
   40   2HD1  HYP   6          2HD1      HYP   6  -1.650  -6.774  -6.774
   41    HD2  HYP   6           HD2      HYP   6  -4.147  -9.019  -9.019
   42    HA   HYP   7           HA       HYP   7  -5.897  -2.866  -2.866
   43   1HB   HYP   7          1HB       HYP   7  -5.540  -0.036  -0.036
   44   2HB   HYP   7          2HB       HYP   7  -6.997  -0.894  -0.894
   45    HG   HYP   7           HG       HYP   7  -5.200   0.626   0.626
   46   1HD1  HYP   7          1HD1      HYP   7  -5.479  -1.821  -1.821
   47   2HD1  HYP   7          2HD1      HYP   7  -3.953  -1.071  -1.071
   48    HD2  HYP   7           HD2      HYP   7  -7.629  -0.206  -0.206
   49    H    LYS   8           H        LYS   8  -4.766  -3.201  -3.201
   50    HA   LYS   8           HA       LYS   8  -2.007  -2.756  -2.756
   51   1HB   LYS   8          1HB       LYS   8  -4.157  -2.671  -2.671
   52   2HB   LYS   8          2HB       LYS   8  -2.447  -2.941  -2.941
   53   1HG   LYS   8          1HG       LYS   8  -2.905  -4.853  -4.853
   54   2HG   LYS   8          2HG       LYS   8  -4.501  -4.777  -4.777
   55   1HD   LYS   8          1HD       LYS   8  -3.573  -5.209  -5.209
   56   2HD   LYS   8          2HD       LYS   8  -1.931  -5.126  -5.126
   57   1HE   LYS   8          1HE       LYS   8  -2.004  -7.243  -7.243
   58   2HE   LYS   8          2HE       LYS   8  -3.602  -7.018  -7.018
   59   1HZ   LYS   8          1HZ       LYS   8  -3.669  -7.069  -7.069
   60   2HZ   LYS   8          2HZ       LYS   8  -3.004  -8.493  -8.493
   61   3HZ   LYS   8          3HZ       LYS   8  -4.554  -7.988  -7.988
   62    H    LYS   9           H        LYS   9  -0.906  -1.182  -1.182
   63    HA   LYS   9           HA       LYS   9  -2.321   1.370   1.370
   64   1HB   LYS   9          1HB       LYS   9  -1.377   1.345   1.345
   65   2HB   LYS   9          2HB       LYS   9   0.228   1.261   1.261
   66   1HG   LYS   9          1HG       LYS   9   0.200   3.507   3.507
   67   2HG   LYS   9          2HG       LYS   9  -1.074   3.345   3.345
   68   1HD   LYS   9          1HD       LYS   9  -2.774   3.343   3.343
   69   2HD   LYS   9          2HD       LYS   9  -1.497   3.519   3.519
   70   1HE   LYS   9          1HE       LYS   9  -2.356   5.498   5.498
   71   2HE   LYS   9          2HE       LYS   9  -0.791   5.623   5.623
   72   1HZ   LYS   9          1HZ       LYS   9  -2.883   5.227   5.227
   73   2HZ   LYS   9          2HZ       LYS   9  -1.728   6.469   6.469
   74   3HZ   LYS   9          3HZ       LYS   9  -3.178   6.595   6.595
   75    H    CYS  10           H        CYS  10  -1.426  -0.186  -0.186
   76    HA   CYS  10           HA       CYS  10   1.254   0.728   0.728
   77   1HB   CYS  10          1HB       CYS  10  -0.887  -0.815  -0.815
   78   2HB   CYS  10          2HB       CYS  10   0.682  -0.433  -0.433
   79    H    LYS  11           H        LYS  11  -1.446   2.356   2.356
   80    HA   LYS  11           HA       LYS  11  -1.642   3.536   3.536
   81   1HB   LYS  11          1HB       LYS  11  -3.289   3.406   3.406
   82   2HB   LYS  11          2HB       LYS  11  -2.648   5.035   5.035
   83   1HG   LYS  11          1HG       LYS  11  -3.343   5.564   5.564
   84   2HG   LYS  11          2HG       LYS  11  -3.943   3.923   3.923
   85   1HD   LYS  11          1HD       LYS  11  -5.338   4.499   4.499
   86   2HD   LYS  11          2HD       LYS  11  -5.077   6.156   6.156
   87   1HE   LYS  11          1HE       LYS  11  -7.021   5.630   5.630
   88   2HE   LYS  11          2HE       LYS  11  -5.674   5.787   5.787
   89   1HZ   LYS  11          1HZ       LYS  11  -7.043   3.976   3.976
   90   2HZ   LYS  11          2HZ       LYS  11  -6.736   5.626   5.626
   91   3HZ   LYS  11          3HZ       LYS  11  -8.062   5.150   5.150
   92    H    ASP  12           H        ASP  12   0.944   3.556   3.556
   93    HA   ASP  12           HA       ASP  12   1.429   6.504   6.504
   94   1HB   ASP  12          1HB       ASP  12   1.750   4.759   4.759
   95   2HB   ASP  12          2HB       ASP  12   3.276   5.524   5.524
   96    H    ARG  13           H        ARG  13   3.497   7.115   7.115
   97    HA   ARG  13           HA       ARG  13   4.729   5.302   5.302
   98   1HB   ARG  13          1HB       ARG  13   6.323   7.136   7.136
   99   2HB   ARG  13          2HB       ARG  13   4.721   7.839   7.839
  100   1HG   ARG  13          1HG       ARG  13   5.455   7.853   7.853
  101   2HG   ARG  13          2HG       ARG  13   7.064   7.899   7.899
  102   1HD   ARG  13          1HD       ARG  13   4.793   9.861   9.861
  103   2HD   ARG  13          2HD       ARG  13   6.368  10.191  10.191
  104    HE   ARG  13           HE       ARG  13   6.151   9.349   9.349
  105   1HH1  ARG  13          1HH2      ARG  13   8.788   9.877   9.877
  106   2HH1  ARG  13          2HH2      ARG  13   9.114  11.512  11.512
  107   1HH2  ARG  13          1HH1      ARG  13   5.795  12.113  12.113
  108   2HH2  ARG  13          2HH1      ARG  13   7.375  12.811  12.811
  109    H    GLN  14           H        GLN  14   5.441   6.241   6.241
  110    HA   GLN  14           HA       GLN  14   8.017   4.800   4.800
  111   1HB   GLN  14          1HB       GLN  14   6.897   6.911   6.911
  112   2HB   GLN  14          2HB       GLN  14   6.961   5.562   5.562
  113   1HG   GLN  14          1HG       GLN  14   9.348   5.236   5.236
  114   2HG   GLN  14          2HG       GLN  14   9.302   6.522   6.522
  115   1HE2  GLN  14          1HE2      GLN  14  11.045   7.439   7.439
  116   2HE2  GLN  14          2HE2      GLN  14  10.509   8.383   8.383
  117    H    CYS  15           H        CYS  15   5.371   3.490   3.490
  118    HA   CYS  15           HA       CYS  15   5.839   1.199   1.199
  119   1HB   CYS  15          1HB       CYS  15   3.715   3.212   3.212
  120   2HB   CYS  15          2HB       CYS  15   3.080   1.599   1.599
  121    H    LYS  16           H        LYS  16   5.714   2.141   2.141
  122    HA   LYS  16           HA       LYS  16   3.708   0.200   0.200
  123   1HB   LYS  16          1HB       LYS  16   4.298   2.875   2.875
  124   2HB   LYS  16          2HB       LYS  16   4.835   1.858   1.858
  125   1HG   LYS  16          1HG       LYS  16   2.625   0.738   0.738
  126   2HG   LYS  16          2HG       LYS  16   2.089   1.763   1.763
  127   1HD   LYS  16          1HD       LYS  16   3.222   3.390   3.390
  128   2HD   LYS  16          2HD       LYS  16   1.966   2.347   2.347
  129   1HE   LYS  16          1HE       LYS  16   0.398   3.108   3.108
  130   2HE   LYS  16          2HE       LYS  16   1.653   4.116   4.116
  131   1HZ   LYS  16          1HZ       LYS  16  -0.090   4.734   4.734
  132   2HZ   LYS  16          2HZ       LYS  16   1.106   5.714   5.714
  133   3HZ   LYS  16          3HZ       LYS  16   1.489   4.725   4.725
  134    HA   HYP  17           HA       HYP  17   7.688  -0.756  -0.756
  135   1HB   HYP  17          1HB       HYP  17  10.001   0.045   0.045
  136   2HB   HYP  17          2HB       HYP  17   9.497   0.674   0.674
  137    HG   HYP  17           HG       HYP  17   9.424   2.124   2.124
  138   1HD1  HYP  17          1HD1      HYP  17   6.666   2.413   2.413
  139   2HD1  HYP  17          2HD1      HYP  17   7.329   1.546   1.546
  140    HD2  HYP  17           HD2      HYP  17   7.738   3.074   3.074
  141    H    GLN  18           H        GLN  18   6.389  -1.788  -1.788
  142    HA   GLN  18           HA       GLN  18   8.475  -3.452  -3.452
  143   1HB   GLN  18          1HB       GLN  18   5.679  -2.582  -2.582
  144   2HB   GLN  18          2HB       GLN  18   6.075  -4.220  -4.220
  145   1HG   GLN  18          1HG       GLN  18   6.522  -2.392  -2.392
  146   2HG   GLN  18          2HG       GLN  18   7.876  -3.468  -3.468
  147   1HE2  GLN  18          1HE2      GLN  18   9.698  -2.125  -2.125
  148   2HE2  GLN  18          2HE2      GLN  18   9.870  -0.651  -0.651
  149    H    ARG  19           H        ARG  19   7.448  -5.671  -5.671
  150    HA   ARG  19           HA       ARG  19   6.949  -6.943  -6.943
  151   1HB   ARG  19          1HB       ARG  19   8.407  -7.658  -7.658
  152   2HB   ARG  19          2HB       ARG  19   7.102  -8.825  -8.825
  153   1HG   ARG  19          1HG       ARG  19   7.789  -9.224  -9.224
  154   2HG   ARG  19          2HG       ARG  19   9.120  -8.091  -8.091
  155   1HD   ARG  19          1HD       ARG  19  10.140  -9.495  -9.495
  156   2HD   ARG  19          2HD       ARG  19   8.728 -10.549 -10.549
  157    HE   ARG  19           HE       ARG  19   9.342 -11.346 -11.346
  158   1HH1  ARG  19          1HH2      ARG  19  11.293  -8.735  -8.735
  159   2HH1  ARG  19          2HH2      ARG  19  12.776  -9.432  -9.432
  160   1HH2  ARG  19          1HH1      ARG  19  11.311 -12.556 -12.556
  161   2HH2  ARG  19          2HH1      ARG  19  12.787 -11.652 -11.652
  162    H    CYS  20           H        CYS  20   5.383  -5.991  -5.991
  163    HA   CYS  20           HA       CYS  20   3.158  -7.920  -7.920
  164   1HB   CYS  20          1HB       CYS  20   2.305  -6.851  -6.851
  165   2HB   CYS  20          2HB       CYS  20   3.976  -7.301  -7.301
  166    H    CYS  21           H        CYS  21   4.036  -4.808  -4.808
  167    HA   CYS  21           HA       CYS  21   1.193  -4.060  -4.060
  168   1HB   CYS  21          1HB       CYS  21   3.725  -2.399  -2.399
  169   2HB   CYS  21          2HB       CYS  21   2.091  -1.812  -1.812
  170    H    ALA  22           H        ALA  22   4.245  -3.337  -3.337
  171    HA   ALA  22           HA       ALA  22   3.082  -3.188  -3.188
  172   1HB   ALA  22          1HB       ALA  22   5.295  -2.329  -2.329
  173   2HB   ALA  22          2HB       ALA  22   5.883  -3.774  -3.774
  174   3HB   ALA  22          3HB       ALA  22   5.542  -3.816  -3.816
  175   1H    NH2  23          1H        ALA  23   3.472  -7.154  -7.154
  176   2H    NH2  23          2H        ALA  23   3.724  -6.009  -6.009