*HEADER    NEUROTOXIN                              12-DEC-92   1TCH      
*COMPND    MU-CONOTOXIN GIIIA (PREVIOUSLY KNOWN AS GEOGRAPHUTOXIN I)     
*COMPND   2 (INACTIVE ANALOG) MUTANT WITH ARG 13 REPLACED BY ALA (R13A)  
*COMPND   3 (NMR, MINIMIZED AVERAGE STRUCTURE)                           
*SOURCE    SYNTHETIC PEPTIDE BASED ON THE SEQUENCE FROM                  
*SOURCE   2 (CONUS GEOGRAPHUS L.)                                        
*EXPDTA    NMR                                                           
*AUTHOR    J.-M.LANCELIN,D.KOHDA,F.INAGAKI                               
*REVDAT   1   12-OCT-04 1TCH    0   

remarks   [Ala13]mu-Conotoxin GIIIA (inactive analog)  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
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  ) 2.10 0.30 0.40
assign (resid   2 and name HB# )(resid   3 and name HN  ) 2.40 0.60 0.60
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 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 HB# ) 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  ) 2.90 1.10 1.10
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 ) 2.90 1.10 1.10
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  ) 2.10 0.30 0.40
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   9 and name HA  )(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 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  14 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  ) 2.90 1.10 1.10
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 HB# )(resid  14 and name HA  ) 2.90 1.10 1.10
assign (resid  13 and name HA  )(resid  16 and name HB# ) 2.90 1.10 1.10
assign (resid  13 and name HA  )(resid  16 and name HD# ) 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 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 ) 2.40 0.60 0.60
assign (resid  16 and name HA  )(resid  21 and name HB1 ) 2.90 1.10 1.10
assign (resid  17 and name HA  )(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 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
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   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   8 and name c) (resid   9 and name n) (resid   9 and name ca)
 (resid   9 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  15 and name c) (resid  16 and name n) (resid  16 and name ca)
 (resid  16 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   0.136   1.684   1.684
    2   2H    ARG   1          2H        ARG   1   1.268   0.421   0.421
    3   3H    ARG   1          3H        ARG   1   1.652   1.953   1.953
    4    HA   ARG   1           HA       ARG   1  -0.262  -0.035  -0.035
    5   1HB   ARG   1          1HB       ARG   1   0.111   2.879   2.879
    6   2HB   ARG   1          2HB       ARG   1  -0.922   1.707   1.707
    7   1HG   ARG   1          1HG       ARG   1  -2.565   2.458   2.458
    8   2HG   ARG   1          2HG       ARG   1  -1.758   1.521   1.521
    9   1HD   ARG   1          1HD       ARG   1  -1.285   4.453   4.453
   10   2HD   ARG   1          2HD       ARG   1  -0.347   3.528   3.528
   11    HE   ARG   1           HE       ARG   1  -2.555   3.184   3.184
   12   1HH1  ARG   1          1HH1      ARG   1  -3.622   4.772   4.772
   13   2HH1  ARG   1          2HH1      ARG   1  -4.143   6.223   6.223
   14   1HH2  ARG   1          1HH2      ARG   1  -2.503   5.422   5.422
   15   2HH2  ARG   1          2HH2      ARG   1  -3.493   6.601   6.601
   16    H    ASP   2           H        ASP   2   0.295  -0.661  -0.661
   17    HA   ASP   2           HA       ASP   2   3.046   0.097   0.097
   18   1HB   ASP   2          1HB       ASP   2   2.370  -2.353  -2.353
   19   2HB   ASP   2          2HB       ASP   2   2.465  -2.730  -2.730
   20    H    CYS   3           H        CYS   3   3.460  -1.185  -1.185
   21    HA   CYS   3           HA       CYS   3   1.343  -0.254  -0.254
   22   1HB   CYS   3          1HB       CYS   3   3.956  -1.669  -1.669
   23   2HB   CYS   3          2HB       CYS   3   2.981  -0.776  -0.776
   24    H    CYS   4           H        CYS   4   2.325  -3.212  -3.212
   25    HA   CYS   4           HA       CYS   4   0.521  -4.693  -4.693
   26   1HB   CYS   4          1HB       CYS   4   2.699  -6.127  -6.127
   27   2HB   CYS   4          2HB       CYS   4   2.026  -6.455  -6.455
   28    H    THR   5           H        THR   5   0.971  -3.742  -3.742
   29    HA   THR   5           HA       THR   5  -0.285  -6.185  -6.185
   30    HB   THR   5           HB       THR   5   0.110  -3.706  -3.706
   31    HG1  THR   5           HG1      THR   5   2.314  -5.249  -5.249
   32   1HG2  THR   5          1HG2      THR   5  -0.524  -5.638  -5.638
   33   2HG2  THR   5          2HG2      THR   5   0.484  -6.722  -6.722
   34   3HG2  THR   5          3HG2      THR   5   1.229  -5.579  -5.579
   35    HA   HYP   6           HA       HYP   6  -4.344  -4.486  -4.486
   36   1HB   HYP   6          1HB       HYP   6  -5.497  -5.695  -5.695
   37   2HB   HYP   6          2HB       HYP   6  -5.528  -6.336  -6.336
   38    HG   HYP   6           HG       HYP   6  -3.867  -7.247  -7.247
   39   1HD1  HYP   6          1HD1      HYP   6  -2.271  -7.304  -7.304
   40   2HD1  HYP   6          2HD1      HYP   6  -1.783  -6.800  -6.800
   41    HD2  HYP   6           HD2      HYP   6  -4.513  -8.922  -8.922
   42    HA   HYP   7           HA       HYP   7  -5.730  -2.838  -2.838
   43   1HB   HYP   7          1HB       HYP   7  -5.260  -0.022  -0.022
   44   2HB   HYP   7          2HB       HYP   7  -6.786  -0.817  -0.817
   45    HG   HYP   7           HG       HYP   7  -5.113   0.688   0.688
   46   1HD1  HYP   7          1HD1      HYP   7  -5.583  -1.714  -1.714
   47   2HD1  HYP   7          2HD1      HYP   7  -3.998  -1.019  -1.019
   48    HD2  HYP   7           HD2      HYP   7  -7.140  -1.026  -1.026
   49    H    LYS   8           H        LYS   8  -4.426  -3.325  -3.325
   50    HA   LYS   8           HA       LYS   8  -1.623  -2.666  -2.666
   51   1HB   LYS   8          1HB       LYS   8  -3.343  -3.465  -3.465
   52   2HB   LYS   8          2HB       LYS   8  -1.607  -3.673  -3.673
   53   1HG   LYS   8          1HG       LYS   8  -2.078  -5.111  -5.111
   54   2HG   LYS   8          2HG       LYS   8  -3.778  -5.057  -5.057
   55   1HD   LYS   8          1HD       LYS   8  -3.374  -6.141  -6.141
   56   2HD   LYS   8          2HD       LYS   8  -1.633  -5.974  -5.974
   57   1HE   LYS   8          1HE       LYS   8  -1.787  -8.134  -8.134
   58   2HE   LYS   8          2HE       LYS   8  -2.179  -7.365  -7.365
   59   1HZ   LYS   8          1HZ       LYS   8  -4.579  -7.427  -7.427
   60   2HZ   LYS   8          2HZ       LYS   8  -3.944  -8.707  -8.707
   61   3HZ   LYS   8          3HZ       LYS   8  -3.918  -8.784  -8.784
   62    H    LYS   9           H        LYS   9  -0.573  -1.456  -1.456
   63    HA   LYS   9           HA       LYS   9  -2.211   0.790   0.790
   64   1HB   LYS   9          1HB       LYS   9  -0.522   1.009   1.009
   65   2HB   LYS   9          2HB       LYS   9   0.361   1.771   1.771
   66   1HG   LYS   9          1HG       LYS   9  -1.732   2.224   2.224
   67   2HG   LYS   9          2HG       LYS   9  -0.607   3.156   3.156
   68   1HD   LYS   9          1HD       LYS   9  -1.087   3.566   3.566
   69   2HD   LYS   9          2HD       LYS   9  -0.696   4.608   4.608
   70   1HE   LYS   9          1HE       LYS   9  -2.871   5.352   5.352
   71   2HE   LYS   9          2HE       LYS   9  -3.560   3.842   3.842
   72   1HZ   LYS   9          1HZ       LYS   9  -2.010   5.381   5.381
   73   2HZ   LYS   9          2HZ       LYS   9  -3.448   4.503   4.503
   74   3HZ   LYS   9          3HZ       LYS   9  -3.496   6.054   6.054
   75    H    CYS  10           H        CYS  10  -1.839   0.762   0.762
   76    HA   CYS  10           HA       CYS  10   0.983   0.567   0.567
   77   1HB   CYS  10          1HB       CYS  10  -1.430  -0.970  -0.970
   78   2HB   CYS  10          2HB       CYS  10   0.025  -0.803  -0.803
   79    H    LYS  11           H        LYS  11  -0.932   2.777   2.777
   80    HA   LYS  11           HA       LYS  11  -1.344   3.580   3.580
   81   1HB   LYS  11          1HB       LYS  11  -2.480   4.492   4.492
   82   2HB   LYS  11          2HB       LYS  11  -2.608   5.525   5.525
   83   1HG   LYS  11          1HG       LYS  11  -4.098   4.120   4.120
   84   2HG   LYS  11          2HG       LYS  11  -3.378   2.670   2.670
   85   1HD   LYS  11          1HD       LYS  11  -4.497   2.967   2.967
   86   2HD   LYS  11          2HD       LYS  11  -4.884   4.646   4.646
   87   1HE   LYS  11          1HE       LYS  11  -5.921   2.492   2.492
   88   2HE   LYS  11          2HE       LYS  11  -6.732   2.775   2.775
   89   1HZ   LYS  11          1HZ       LYS  11  -7.437   4.065   4.065
   90   2HZ   LYS  11          2HZ       LYS  11  -7.390   4.853   4.853
   91   3HZ   LYS  11          3HZ       LYS  11  -6.122   5.065   5.065
   92    H    ASP  12           H        ASP  12   0.208   4.551   4.551
   93    HA   ASP  12           HA       ASP  12   1.211   7.068   7.068
   94   1HB   ASP  12          1HB       ASP  12   1.869   5.210   5.210
   95   2HB   ASP  12          2HB       ASP  12   2.957   6.551   6.551
   96    H    ALA  13           H        ALA  13   3.753   7.320   7.320
   97    HA   ALA  13           HA       ALA  13   4.808   5.783   5.783
   98   1HB   ALA  13          1HB       ALA  13   5.989   7.722   7.722
   99   2HB   ALA  13          2HB       ALA  13   5.347   8.311   8.311
  100   3HB   ALA  13          3HB       ALA  13   6.838   7.370   7.370
  101    H    GLN  14           H        GLN  14   6.103   6.509   6.509
  102    HA   GLN  14           HA       GLN  14   8.171   4.628   4.628
  103   1HB   GLN  14          1HB       GLN  14   6.553   5.365   5.365
  104   2HB   GLN  14          2HB       GLN  14   8.248   4.891   4.891
  105   1HG   GLN  14          1HG       GLN  14   8.410   6.962   6.962
  106   2HG   GLN  14          2HG       GLN  14   6.980   7.489   7.489
  107   1HE2  GLN  14          1HE2      GLN  14   7.931   9.143   9.143
  108   2HE2  GLN  14          2HE2      GLN  14   9.161   8.862   8.862
  109    H    CYS  15           H        CYS  15   4.971   3.861   3.861
  110    HA   CYS  15           HA       CYS  15   5.367   1.204   1.204
  111   1HB   CYS  15          1HB       CYS  15   2.961   2.948   2.948
  112   2HB   CYS  15          2HB       CYS  15   2.740   1.226   1.226
  113    H    LYS  16           H        LYS  16   5.126   2.719   2.719
  114    HA   LYS  16           HA       LYS  16   3.751   0.604   0.604
  115   1HB   LYS  16          1HB       LYS  16   4.861   3.169   3.169
  116   2HB   LYS  16          2HB       LYS  16   5.534   1.994   1.994
  117   1HG   LYS  16          1HG       LYS  16   3.283   1.208   1.208
  118   2HG   LYS  16          2HG       LYS  16   2.575   2.291   2.291
  119   1HD   LYS  16          1HD       LYS  16   4.288   3.857   3.857
  120   2HD   LYS  16          2HD       LYS  16   3.287   2.869   2.869
  121   1HE   LYS  16          1HE       LYS  16   1.268   3.620   3.620
  122   2HE   LYS  16          2HE       LYS  16   2.302   4.685   4.685
  123   1HZ   LYS  16          1HZ       LYS  16   2.817   5.956   5.956
  124   2HZ   LYS  16          2HZ       LYS  16   2.168   4.807   4.807
  125   3HZ   LYS  16          3HZ       LYS  16   1.138   5.713   5.713
  126    HA   HYP  17           HA       HYP  17   8.096  -0.950  -0.950
  127   1HB   HYP  17          1HB       HYP  17  10.136  -0.054  -0.054
  128   2HB   HYP  17          2HB       HYP  17   9.905   0.487   0.487
  129    HG   HYP  17           HG       HYP  17   9.432   2.030   2.030
  130   1HD1  HYP  17          1HD1      HYP  17   7.024   2.534   2.534
  131   2HD1  HYP  17          2HD1      HYP  17   7.123   1.868   1.868
  132    HD2  HYP  17           HD2      HYP  17  10.049   2.334   2.334
  133    H    GLN  18           H        GLN  18   6.337  -2.144  -2.144
  134    HA   GLN  18           HA       GLN  18   7.910  -3.691  -3.691
  135   1HB   GLN  18          1HB       GLN  18   5.617  -1.929  -1.929
  136   2HB   GLN  18          2HB       GLN  18   5.272  -3.581  -3.581
  137   1HG   GLN  18          1HG       GLN  18   6.312  -2.249  -2.249
  138   2HG   GLN  18          2HG       GLN  18   7.297  -3.638  -3.638
  139   1HE2  GLN  18          1HE2      GLN  18   9.452  -3.023  -3.023
  140   2HE2  GLN  18          2HE2      GLN  18  10.057  -1.552  -1.552
  141    H    ARG  19           H        ARG  19   7.797  -5.733  -5.733
  142    HA   ARG  19           HA       ARG  19   6.418  -6.912  -6.912
  143   1HB   ARG  19          1HB       ARG  19   6.295  -8.880  -8.880
  144   2HB   ARG  19          2HB       ARG  19   7.610  -8.651  -8.651
  145   1HG   ARG  19          1HG       ARG  19   8.768  -7.164  -7.164
  146   2HG   ARG  19          2HG       ARG  19   7.394  -7.149  -7.149
  147   1HD   ARG  19          1HD       ARG  19   9.088  -8.708  -8.708
  148   2HD   ARG  19          2HD       ARG  19   7.675  -9.620  -9.620
  149    HE   ARG  19           HE       ARG  19   9.687  -9.312  -9.312
  150   1HH1  ARG  19          1HH2      ARG  19  10.517 -10.592 -10.592
  151   2HH1  ARG  19          2HH2      ARG  19  10.473 -12.265 -12.265
  152   1HH2  ARG  19          1HH1      ARG  19   8.768 -11.634 -11.634
  153   2HH2  ARG  19          2HH1      ARG  19   9.457 -12.871 -12.871
  154    H    CYS  20           H        CYS  20   5.064  -5.878  -5.878
  155    HA   CYS  20           HA       CYS  20   2.573  -7.404  -7.404
  156   1HB   CYS  20          1HB       CYS  20   1.903  -6.529  -6.529
  157   2HB   CYS  20          2HB       CYS  20   3.590  -6.942  -6.942
  158    H    CYS  21           H        CYS  21   3.536  -5.269  -5.269
  159    HA   CYS  21           HA       CYS  21   0.946  -3.872  -3.872
  160   1HB   CYS  21          1HB       CYS  21   3.609  -2.406  -2.406
  161   2HB   CYS  21          2HB       CYS  21   2.072  -1.659  -1.659
  162    H    ALA  22           H        ALA  22   4.248  -3.780  -3.780
  163    HA   ALA  22           HA       ALA  22   3.295  -3.207  -3.207
  164   1HB   ALA  22          1HB       ALA  22   5.946  -4.552  -4.552
  165   2HB   ALA  22          2HB       ALA  22   5.561  -3.093  -3.093
  166   3HB   ALA  22          3HB       ALA  22   5.723  -3.024  -3.024
  167   1H    NH2  23          1H        ALA  23   3.042  -6.335  -6.335
  168   2H    NH2  23          2H        ALA  23   3.119  -4.650  -4.650