*HEADER   TRANSMEMBRANE PROTEIN                   11-OCT-95   1TOR    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: ACETYLCHOLINE RECEPTOR, MAIN IMMUNOGENIC REGION; 
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: MIR                                               
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                  
*SOURCE  4 ORGANISM_COMMON: PACIFIC ELECTRIC RAY                      
*EXPDTA   NMR, 5 STRUCTURES                                           
*AUTHOR   P.ORLEWSKI,V.TSIKARIS,C.SAKARELLOS,M.SAKARELLOS-DAISTIOTIS, 
*AUTHOR  2 E.VATZAKI,S.J.TZARTOS,M.MARRAUD,M.T.CUNG                   
*REVDAT  1   08-MAR-96 1TOR    0                                      


JRNL        AUTH   P.ORLEWSKI,V.TSIKARIS,C.SAKARELLOS,M.SAKARELLOS-       
JNRL        AUTH2 -DAITSIOTIS,E.VATZAKI,S.J.TZARTOS,M.MARRAUD,M.T.CUNG                  
JRNL        TITL   MOLECULAR DYNAMICS SIMULATION FROM 2D-NMR DATA OF      
JRNL        TITL 2 THE FREE AChR MIR DECAPEPTIDE AND                      
JRNL        TITL 3 THE ANTIBODY-BOUND [A76]MIR ANALOGUE                   
JRNL        REF    BIOCHEMISTRY                  V.  ?   ??? 199?        
JRNL        REFN   ASTM BICHAW  US ISSN 0006-2960               ???      
REMARK                                                                    
REMARK     THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION   
REMARK     OF THE THREE-DIMENSIONAL STRUCTURE  BY NUCLEAR         
REMARK     MAGNETIC RESONANCE IN SOLUTION AND DISTANCE GEOMETRY AND 
REMARK     RESTRAINED MOLECULAR DYNAMICS (IN DMSO BOX) COMPUTATIONS.                      
REMARK     
REMARK    THE FOLLOWING IS A LIST OF DISTANCE RESTRAINTS.   
REMARK    PSEUDOATOMS ARE DENOTED AS QB,QG,QD. THE VALUES CORRESPOND
REMARK    TO THE LOWER/UPPER DISTANCES.


	1 TRP HA        2 ASN HN        3.00/3.40
	1 TRP QB        2 ASN HN        3.00/3.60
        1 TRP QB        6 TYR QB        4.20/5.00
        1 TRP H4        6 TYR 1HE       3.60/4.00
        1 TRP H4        6 TYR 1HD       3.80/4.20
        2 ASN HA        2 ASN QB        2.40/2.60
	2 ASN HA        3 PRO QD        2.40/2.80
	2 ASN QB        3 PRO QD        2.80/3.20
	3 PRO HA        3 PRO QD        3.60/4.00
        3 PRO HA        4 ALA HN        2.40/2.80
        4 ALA HN        4 ALA QB        2.70/3.10
	4 ALA HA        4 ALA QB        2.20/2.60 
	4 ALA HN        5 ASP HN        2.60/3.00
	4 ALA HA        5 ASP HN        2.35/2.65
        5 ASP HN        5 ASP HA        2.80/3.20
        5 ASP HN	5 ASP 1HB       2.80/3.20
	5 ASP HN	5 ASP 2HB       2.60/3.00
	5 ASP HA        5 ASP 1HB       2.20/2.60
        5 ASP HA        5 ASP 2HB       2.40/2.80
        5 ASP HN        6 TYR HN        2.50/2.80
        5 ASP HA        6 TYR HN        2.30/2.70
	5 ASP 1HB       6 TYR HN        3.20/3.60
	5 ASP 2HB       6 TYR HN        3.60/4.00
        6 TYR HN        6 TYR HA        2.65/3.05
        6 TYR HN        6 TYR 1HB       2.20/2.60
	6 TYR HN        6 TYR 2HB       2.40/2.80
        6 TYR HN        7 GLY HN        2.40/2.80
	6 TYR HA	7 GLY HN        2.60/3.00
	6 TYR 1HB       9 ILE 2QG       4.50/6.00
	6 TYR 2HB       9 ILE 2QG       4.50/6.00
	7 GLY HN        7 GLY 1HA       2.40/2.80
	7 GLY HN        7 GLY 2HA       2.30/2.70
	7 GLY HN        8 GLY HN        2.60/3.00
	7 GLY 1HA       8 GLY HN        3.20/3.60
        7 GLY 2HA       8 GLY HN        2.40/2.80
	8 GLY HN        8 GLY 2HA       2.00/2.40
	8 GLY HN        9 ILE HN	2.15/2.55
	8 GLY 2HA	9 ILE 2QG       4.50/6.00
	9 ILE HN        9 ILE HA        2.90/3.30
	9 ILE HA	9 ILE HB        2.20/2.60
	9 ILE HN       10 LYS HN        2.20/2.60
	9 ILE HA       10 LYS HN        2.60/3.00
       10 LYS HN       10 LYS HA        2.60/3.00
       10 LYS HA       10 LYS QB        2.40/3.00
       10 LYS QB       10 LYS QG        2.30/2.50
       10 LYS QD       10 LYS QG        2.30/2.50         

REMARK    THE FOLLOWING IS A LIST OF ALL HYDROGEN ATOMS WITH THEIR 
REMARK    NAMES IN THE ENTRY AND THE ORIGINAL DATA:

  Entry H atom name         Orig H atom name
 Raw file had  72 H/Q atoms
  Start of MODEL    1                                                
    1   1H    TRP   1           HT1      TRP   1  -2.461   6.326  -2.131                  
    2   2H    TRP   1           HT2      TRP   1  -2.418   5.090  -3.226                  
    3   3H    TRP   1           HT3      TRP   1  -3.094   4.850  -1.737                  
    4    HA   TRP   1           HA       TRP   1  -0.919   3.797  -1.828                  
    5   1HB   TRP   1           HB1      TRP   1  -0.161   5.547  -3.606                  
    6   2HB   TRP   1           HB2      TRP   1   0.147   6.666  -2.284
    7	 QB                     QB       TRP   1  -0.014   6.106  -2.945                 
    8   HD1   TRP   1           HD1      TRP   1   2.043   5.732  -0.340                  
    9   HE1   TRP   1           HE1      TRP   1   4.451   4.852  -0.931                  
   10   HE3   TRP   1           HE3      TRP   1   1.054   4.404  -5.055                  
   11   HZ2   TRP   1           HZ2      TRP   1   5.576   3.699  -3.160                  
   12   HZ3   TRP   1           HZ3      TRP   1   2.910   3.666  -6.495                  
   13   HH2   TRP   1           HH2      TRP   1   5.153   3.327  -5.559                  
   14    H    ASN   2           HN       ASN   2  -1.424   3.351   0.229                  
   15    HA   ASN   2           HA       ASN   2  -0.368   5.184   2.362                  
   16   1HB   ASN   2           HB1      ASN   2  -2.495   5.443   3.609                  
   17   2HB   ASN   2           HB2      ASN   2  -2.654   6.135   2.007
   18    QB   ASN   2           QB       ASN   2  -2.575   5.789   2.808                 
   19  1HD2   ASN   2           HD21     ASN   2  -5.439   4.084   1.192                  
   20  2HD2   ASN   2           HD22     ASN   2  -4.289   5.438   0.733                  
   21    HA   PRO   3           HA       PRO   3   0.509   1.432   4.449                  
   22   1HB   PRO   3           HB1      PRO   3  -1.034   2.215   6.955                  
   23   2HB   PRO   3           HB2      PRO   3   0.660   1.685   6.791                  
   24   1HG   PRO   3           HG1      PRO   3   0.035   4.337   7.119                  
   25   2HG   PRO   3           HG2      PRO   3   1.389   3.838   6.077                  
   26   1HD   PRO   3           HD1      PRO   3  -1.346   4.849   5.265                  
   27   2HD   PRO   3           HD2      PRO   3   0.219   5.016   4.410
   28    QD   PRO   3           QD       PRO   3  -0.564   4.933   4.838                     
   29    H    ALA   4           HN       ALA   4  -2.959   2.140   4.707                  
   30    HA   ALA   4           HA       ALA   4  -3.598  -0.828   4.974                  
   31   1HB   ALA   4           HB1      ALA   4  -5.980  -0.060   5.056                  
   32   2HB   ALA   4           HB2      ALA   4  -4.997   0.855   6.224                  
   33   3HB   ALA   4           HB3      ALA   4  -5.479   1.609   4.682
   34    QB   ALA   4           QB       ALA   4  -5.491   0.801   5.321                     
   35    H    ASP   5           HN       ASP   5  -2.370   0.665   2.458                  
   36    HA   ASP   5           HA       ASP   5  -4.183  -0.796   0.481                  
   37   1HB   ASP   5           HB1      ASP   5  -4.844   1.647   0.557                  
   38   2HB   ASP   5           HB2      ASP   5  -3.192   2.120   0.146
   39    QB   ASP   5           QB       ASP   5  -4.023   1.883   0.351                                
   40    H    TYR   6           HN       TYR   6  -1.349   1.358  -0.004                  
   41    HA   TYR   6           HA       TYR   6  -0.026  -0.807  -1.594                  
   42   1HB   TYR   6           HB1      TYR   6   0.115   1.676  -2.154                  
   43   2HB   TYR   6           HB2      TYR   6   1.116   1.928  -0.724
   44    QB   TYR   6           QB       TYR   6   0.616   1.802  -1.439                  
   45    HD1  TYR   6           HD1      TYR   6   3.408   0.874  -0.628                  
   46    HD2  TYR   6           HD2      TYR   6   1.021   0.629  -4.147                  
   47    HE1  TYR   6           HE1      TYR   6   5.379   0.229  -1.925                  
   48    HE2  TYR   6           HE2      TYR   6   3.004   0.006  -5.440                  
   49    HH   TYR   6           HH       TYR   6   6.176  -0.311  -3.900                  
   50    H    GLY   7           HN       GLY   7   0.614   0.789   1.567                  
   51   1HA   GLY   7           HA1      GLY   7   3.053  -0.717   2.196                  
   52   2HA   GLY   7           HA2      GLY   7   2.023   0.069   3.391                  
   53    H    GLY   8           HN       GLY   8  -0.351  -1.653   2.457                  
   54   1HA   GLY   8           HA1      GLY   8   0.106  -3.954   4.304                  
   55   2HA   GLY   8           HA2      GLY   8  -1.337  -3.703   3.314                  
   56    H    ILE   9           HN       ILE   9  -0.834  -3.911   0.838                  
   57    HA   ILE   9           HA       ILE   9   0.073  -6.755   0.680                  
   58    HB   ILE   9           HB       ILE   9  -2.144  -5.994  -0.204                  
   59   1HG1  ILE   9          HG11      ILE   9  -2.026  -7.291  -2.405                  
   60   2HG1  ILE   9          HG12      ILE   9  -0.274  -7.387  -2.223                  
   61   1HG2  ILE   9          HG21      ILE   9  -1.288  -3.829  -1.324                  
   62   2HG2  ILE   9          HG22      ILE   9  -0.664  -4.850  -2.643                  
   63   3HG2  ILE   9          HG23      ILE   9  -2.408  -4.809  -2.299
   64   2QG   ILE   9           QG2      ILE   9  -1.453  -4.496  -2.088              
   65   1HD1  ILE   9           HD1      ILE   9  -0.528  -8.690  -0.091                  
   66   2HD1  ILE   9           HD2      ILE   9  -2.296  -8.451  -0.122                  
   67   3HD1  ILE   9           HD3      ILE   9  -1.507  -9.453  -1.366                                
   68    H    LYS  10           HN       LYS  10   0.973  -3.759  -1.108                  
   69    HA   LYS  10           HA       LYS  10   2.953  -5.294  -2.707                  
   70   1HB   LYS  10           HB1      LYS  10   2.655  -2.231  -2.470                  
   71   2HB   LYS  10           HB2      LYS  10   3.591  -3.079  -3.698
   72    QB   LYS  10           QB       LYS  10   3.123  -2.655  -3.084                  
   73   1HG   LYS  10           HG1      LYS  10   0.533  -3.218  -3.330                  
   74   2HG   LYS  10           HG2      LYS  10   1.387  -2.314  -4.572
   75    QG   LYS  10           QG       LYS  10   0.96O  -2.766  -3.951                  
   76   1HD   LYS  10           HD1      LYS  10   2.282  -4.422  -5.581                  
   77   2HD   LYS  10           HD2      LYS  10   1.532  -5.387  -4.299 
   78    QD   LYS  10           QD       LYS  10   1.907  -4.905  -4.940                 
   79   1HE   LYS  10           HE1      LYS  10  -0.751  -4.559  -4.977                  
   80   2HE   LYS  10           HE2      LYS  10  -0.025  -3.580  -6.265                  
   81   1HZ   LYS  10           HZ1      LYS  10  -0.866  -5.851  -6.926                  
   82   2HZ   LYS  10           HZ2      LYS  10   0.691  -5.538  -7.383                  
   83   3HZ   LYS  10           HZ3      LYS  10   0.391  -6.524  -6.090                  
                                                                              
 
  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had   75 H/Q atoms
  Start of MODEL    1
    1   1H    TRP   1          1H        TRP   1  -2.695   3.980  -1.479
    2   2H    TRP   1          2H        TRP   1  -2.561   5.655  -1.437
    3   3H    TRP   1          3H        TRP   1  -2.204   4.818  -2.851
    4    HA   TRP   1           HA       TRP   1  -0.347   3.760  -1.883
    5   1HB   TRP   1          1HB       TRP   1  -0.274   6.094  -2.955
    6   2HB   TRP   1          2HB       TRP   1  -0.233   6.784  -1.335
    7    HD1  TRP   1           HD1      TRP   1   2.186   6.546   0.000
    8    HE1  TRP   1           HE1      TRP   1   4.617   5.770  -0.705
    9    HE3  TRP   1           HE3      TRP   1   0.867   4.450  -4.377
   10    HZ2  TRP   1           HZ2      TRP   1   5.607   4.418  -2.959
   11    HZ3  TRP   1           HZ3      TRP   1   2.592   3.426  -5.787
   12    HH2  TRP   1           HH2      TRP   1   4.927   3.411  -5.090
   13    H    ASN   2           H        ASN   2  -2.369   5.327   0.410
   14    HA   ASN   2           HA       ASN   2  -0.812   5.469   2.780
   15   1HB   ASN   2          1HB       ASN   2  -2.997   5.226   3.996
   16   2HB   ASN   2          2HB       ASN   2  -3.153   6.257   2.596
   17   1HD2  ASN   2          1HD2      ASN   2  -5.666   4.215   1.127
   18   2HD2  ASN   2          2HD2      ASN   2  -4.603   5.708   1.036
   19    HA   PRO   3           HA       PRO   3   0.450   1.410   4.009
   20   1HB   PRO   3          1HB       PRO   3   0.223   1.367   6.751
   21   2HB   PRO   3          2HB       PRO   3   1.301   2.491   5.885
   22   1HG   PRO   3          1HG       PRO   3  -1.586   3.122   6.706
   23   2HG   PRO   3          2HG       PRO   3  -0.122   3.968   7.285
   24   1HD   PRO   3          1HD       PRO   3  -1.359   4.987   5.128
   25   2HD   PRO   3          2HD       PRO   3   0.406   4.718   4.964
   26    H    ALA   4           H        ALA   4  -2.859   2.116   4.448
   27    HA   ALA   4           HA       ALA   4  -3.441  -0.876   4.765
   28   1HB   ALA   4          3HB       ALA   4  -4.728   0.619   6.309
   29   2HB   ALA   4          1HB       ALA   4  -5.395   1.510   4.915
   30   3HB   ALA   4          2HB       ALA   4  -5.814  -0.204   5.166
   31    H    ASP   5           H        ASP   5  -2.239   0.235   2.406
   32    HA   ASP   5           HA       ASP   5  -4.124  -0.923   0.396
   33   1HB   ASP   5          1HB       ASP   5  -4.911   1.437   0.498
   34   2HB   ASP   5          2HB       ASP   5  -3.284   2.024   0.147
   35    H    TYR   6           H        TYR   6  -1.588   1.283  -0.413
   36    HA   TYR   6           HA       TYR   6  -0.069  -0.813  -1.802
   37   1HB   TYR   6          1HB       TYR   6  -0.022   1.589  -2.480
   38   2HB   TYR   6          2HB       TYR   6   0.894   1.998  -1.032
   39    HD1  TYR   6           HD2      TYR   6   0.991   0.134  -4.232
   40    HD2  TYR   6           HD1      TYR   6   3.269   1.503  -0.926
   41    HE1  TYR   6           HE2      TYR   6   3.048  -0.405  -5.421
   42    HE2  TYR   6           HE1      TYR   6   5.321   0.958  -2.119
   43    HH   TYR   6           HH       TYR   6   6.213   0.159  -3.954
   44    H    GLY   7           H        GLY   7   0.626   0.907   1.235
   45   1HA   GLY   7          1HA       GLY   7   3.044  -0.611   1.885
   46   2HA   GLY   7          2HA       GLY   7   2.076   0.272   3.053
   47    H    GLY   8           H        GLY   8  -0.230  -1.689   1.974
   48   1HA   GLY   8          1HA       GLY   8   0.134  -3.661   4.219
   49   2HA   GLY   8          2HA       GLY   8  -1.261  -3.559   3.126
   50    H    ILE   9           H        ILE   9  -0.723  -3.990   0.812
   51    HA   ILE   9           HA       ILE   9   0.350  -6.804   0.847
   52    HB   ILE   9           HB       ILE   9  -1.941  -6.547   0.217
   53   1HG1  ILE   9          1HG1      ILE   9  -1.982  -7.596  -2.039
   54   2HG1  ILE   9          2HG1      ILE   9  -0.271  -7.214  -2.262
   55   1HG2  ILE   9          3HG2      ILE   9  -2.015  -4.232  -0.655
   56   2HG2  ILE   9          1HG2      ILE   9  -1.103  -4.708  -2.102
   57   3HG2  ILE   9          2HG2      ILE   9  -2.732  -5.365  -1.817
   58   1HD1  ILE   9          1HD1      ILE   9  -1.414  -9.045  -0.039
   59   2HD1  ILE   9          2HD1      ILE   9  -0.596  -9.597  -1.523
   60   3HD1  ILE   9          3HD1      ILE   9   0.319  -8.698  -0.289
   61    H    LYS  10           H        LYS  10   0.671  -3.983  -1.397
   62    HA   LYS  10           HA       LYS  10   3.112  -5.338  -2.569
   63   1HB   LYS  10          1HB       LYS  10   1.716  -2.689  -3.274
   64   2HB   LYS  10          2HB       LYS  10   3.272  -3.165  -3.937
   65   1HG   LYS  10          1HG       LYS  10   1.605  -3.699  -5.553
   66   2HG   LYS  10          2HG       LYS  10   2.356  -5.186  -4.980
   67   1HD   LYS  10          1HD       LYS  10   0.341  -5.659  -3.542
   68   2HD   LYS  10          2HD       LYS  10  -0.372  -4.117  -4.030
   69   1HE   LYS  10          1HE       LYS  10  -1.398  -5.915  -5.326
   70   2HE   LYS  10          2HE       LYS  10  -0.459  -4.890  -6.421
   71   1HZ   LYS  10          1HZ       LYS  10   0.456  -7.499  -5.287
   72   2HZ   LYS  10          2HZ       LYS  10  -0.066  -7.247  -6.834
   73   3HZ   LYS  10          3HZ       LYS  10   1.339  -6.553  -6.314
   
  No H/Q in entry =          73
  Start of MODEL           2
 Raw file had   75 H/Q atoms
  Start of MODEL    2
    1   1H    TRP   1          3H        TRP   1  -2.815   4.980  -2.169
    2   2H    TRP   1          1H        TRP   1  -2.208   6.502  -2.380
    3   3H    TRP   1          2H        TRP   1  -1.832   5.305  -3.456
    4    HA   TRP   1           HA       TRP   1  -0.617   4.061  -1.772
    5   1HB   TRP   1          1HB       TRP   1   0.449   5.879  -3.273
    6   2HB   TRP   1          2HB       TRP   1   0.320   7.001  -1.928
    7    HD1  TRP   1           HD1      TRP   1   1.673   6.019   0.507
    8    HE1  TRP   1           HE1      TRP   1   4.161   5.118   0.639
    9    HE3  TRP   1           HE3      TRP   1   2.081   4.742  -4.351
   10    HZ2  TRP   1           HZ2      TRP   1   5.899   4.023  -1.263
   11    HZ3  TRP   1           HZ3      TRP   1   4.224   3.866  -5.190
   12    HH2  TRP   1           HH2      TRP   1   6.113   3.515  -3.666
   13    H    ASN   2           H        ASN   2  -1.295   3.488   0.169
   14    HA   ASN   2           HA       ASN   2  -0.954   5.402   2.428
   15   1HB   ASN   2          1HB       ASN   2  -3.238   5.250   3.369
   16   2HB   ASN   2          2HB       ASN   2  -3.266   5.989   1.784
   17   1HD2  ASN   2          1HD2      ASN   2  -5.502   3.559   0.457
   18   2HD2  ASN   2          2HD2      ASN   2  -4.510   5.084   0.217
   19    HA   PRO   3           HA       PRO   3   0.392   1.875   4.659
   20   1HB   PRO   3          1HB       PRO   3  -1.620   2.455   6.882
   21   2HB   PRO   3          2HB       PRO   3   0.127   2.133   7.013
   22   1HG   PRO   3          1HG       PRO   3  -0.808   4.695   7.149
   23   2HG   PRO   3          2HG       PRO   3   0.696   4.343   6.260
   24   1HD   PRO   3          1HD       PRO   3  -2.062   4.940   5.135
   25   2HD   PRO   3          2HD       PRO   3  -0.449   5.356   4.473
   26    H    ALA   4           H        ALA   4  -3.193   1.963   4.692
   27    HA   ALA   4           HA       ALA   4  -3.212  -1.099   4.659
   28   1HB   ALA   4          2HB       ALA   4  -4.787   0.032   6.249
   29   2HB   ALA   4          3HB       ALA   4  -5.563   0.890   4.890
   30   3HB   ALA   4          1HB       ALA   4  -5.673  -0.886   5.009
   31    H    ASP   5           H        ASP   5  -2.118   0.245   2.391
   32    HA   ASP   5           HA       ASP   5  -3.846  -1.127   0.338
   33   1HB   ASP   5          1HB       ASP   5  -4.740   1.237   0.410
   34   2HB   ASP   5          2HB       ASP   5  -3.135   1.868   0.049
   35    H    TYR   6           H        TYR   6  -1.155   1.256   0.150
   36    HA   TYR   6           HA       TYR   6   0.437  -0.713  -1.458
   37   1HB   TYR   6          1HB       TYR   6   0.432   1.858  -1.815
   38   2HB   TYR   6          2HB       TYR   6   1.438   1.990  -0.378
   39    HD1  TYR   6           HD1      TYR   6   3.757   1.007  -0.415
   40    HD2  TYR   6           HD2      TYR   6   1.278   0.871  -3.876
   41    HE1  TYR   6           HE1      TYR   6   5.692   0.403  -1.782
   42    HE2  TYR   6           HE2      TYR   6   3.220   0.279  -5.238
   43    HH   TYR   6           HH       TYR   6   6.435  -0.074  -3.795
   44    H    GLY   7           H        GLY   7   0.662   0.740   1.821
   45   1HA   GLY   7          1HA       GLY   7   3.128  -0.566   2.646
   46   2HA   GLY   7          2HA       GLY   7   1.875  -0.016   3.751
   47    H    GLY   8           H        GLY   8  -0.239  -1.779   2.782
   48   1HA   GLY   8          1HA       GLY   8   0.458  -4.166   4.410
   49   2HA   GLY   8          2HA       GLY   8  -1.079  -3.900   3.589
   50    H    ILE   9           H        ILE   9  -1.136  -4.282   1.237
   51    HA   ILE   9           HA       ILE   9   0.071  -6.942   0.826
   52    HB   ILE   9           HB       ILE   9  -2.286  -6.476   0.288
   53   1HG1  ILE   9          1HG1      ILE   9  -2.403  -7.633  -1.956
   54   2HG1  ILE   9          2HG1      ILE   9  -0.660  -7.459  -2.136
   55   1HG2  ILE   9          2HG2      ILE   9  -2.095  -4.191  -0.720
   56   2HG2  ILE   9          3HG2      ILE   9  -1.291  -4.878  -2.156
   57   3HG2  ILE   9          1HG2      ILE   9  -2.979  -5.304  -1.784
   58   1HD1  ILE   9          2HD1      ILE   9  -2.051  -8.979   0.184
   59   2HD1  ILE   9          3HD1      ILE   9  -1.332  -9.738  -1.259
   60   3HD1  ILE   9          1HD1      ILE   9  -0.289  -8.894  -0.090
   61    H    LYS  10           H        LYS  10   0.647  -3.809  -0.815
   62    HA   LYS  10           HA       LYS  10   2.346  -5.128  -2.879
   63   1HB   LYS  10          1HB       LYS  10   2.143  -2.130  -2.203
   64   2HB   LYS  10          2HB       LYS  10   2.935  -2.802  -3.618
   65   1HG   LYS  10          1HG       LYS  10  -0.078  -3.050  -2.988
   66   2HG   LYS  10          2HG       LYS  10   0.650  -1.895  -4.100
   67   1HD   LYS  10          1HD       LYS  10   1.553  -3.817  -5.502
   68   2HD   LYS  10          2HD       LYS  10   0.756  -4.964  -4.415
   69   1HE   LYS  10          1HE       LYS  10  -1.490  -3.911  -4.947
   70   2HE   LYS  10          2HE       LYS  10  -0.692  -2.773  -6.048
   71   1HZ   LYS  10          3HZ       LYS  10   0.101  -4.686  -7.350
   72   2HZ   LYS  10          1HZ       LYS  10  -0.649  -5.744  -6.327
   73   3HZ   LYS  10          2HZ       LYS  10  -1.548  -4.701  -7.240
   
  No H/Q in entry =          73
  Start of MODEL           3
 Raw file had   75 H/Q atoms
  Start of MODEL    3
    1   1H    TRP   1          3H        TRP   1  -1.366   6.020  -0.746
    2   2H    TRP   1          1H        TRP   1  -1.351   5.485  -2.308
    3   3H    TRP   1          2H        TRP   1  -1.976   4.530  -1.115
    4    HA   TRP   1           HA       TRP   1   0.171   3.696  -1.769
    5   1HB   TRP   1          1HB       TRP   1   0.819   6.121  -2.493
    6   2HB   TRP   1          2HB       TRP   1   1.330   6.377  -0.824
    7    HD1  TRP   1           HD1      TRP   1   3.679   5.182  -0.081
    8    HE1  TRP   1           HE1      TRP   1   5.595   3.905  -1.389
    9    HE3  TRP   1           HE3      TRP   1   1.122   4.545  -4.349
   10    HZ2  TRP   1           HZ2      TRP   1   5.741   2.829  -3.965
   11    HZ3  TRP   1           HZ3      TRP   1   2.193   3.390  -6.229
   12    HH2  TRP   1           HH2      TRP   1   4.464   2.542  -6.038
   13    H    ASN   2           H        ASN   2  -0.982   5.511   0.983
   14    HA   ASN   2           HA       ASN   2   0.856   4.437   2.972
   15   1HB   ASN   2          1HB       ASN   2  -0.716   5.356   4.607
   16   2HB   ASN   2          2HB       ASN   2  -0.618   6.449   3.246
   17   1HD2  ASN   2          1HD2      ASN   2  -4.087   6.204   2.509
   18   2HD2  ASN   2          2HD2      ASN   2  -2.433   6.834   2.027
   19    HA   PRO   3           HA       PRO   3  -0.330   0.320   3.529
   20   1HB   PRO   3          1HB       PRO   3  -0.348  -0.148   6.304
   21   2HB   PRO   3          2HB       PRO   3   1.103   0.106   5.304
   22   1HG   PRO   3          1HG       PRO   3  -0.390   2.151   7.003
   23   2HG   PRO   3          2HG       PRO   3   1.371   1.884   6.894
   24   1HD   PRO   3          1HD       PRO   3   0.136   3.907   5.521
   25   2HD   PRO   3          2HD       PRO   3   1.503   3.022   4.768
   26    H    ALA   4           H        ALA   4  -2.770   2.352   3.992
   27    HA   ALA   4           HA       ALA   4  -4.804   0.380   4.989
   28   1HB   ALA   4          1HB       ALA   4  -5.287   2.824   5.120
   29   2HB   ALA   4          2HB       ALA   4  -5.177   2.967   3.343
   30   3HB   ALA   4          3HB       ALA   4  -6.484   2.004   4.086
   31    H    ASP   5           H        ASP   5  -3.394   1.317   1.865
   32    HA   ASP   5           HA       ASP   5  -4.950  -1.014   0.661
   33   1HB   ASP   5          1HB       ASP   5  -5.341   0.184  -1.414
   34   2HB   ASP   5          2HB       ASP   5  -6.065   1.021  -0.047
   35    H    TYR   6           H        TYR   6  -2.218   1.132  -0.334
   36    HA   TYR   6           HA       TYR   6  -1.157  -1.227  -1.833
   37   1HB   TYR   6          1HB       TYR   6  -1.188   1.173  -2.706
   38   2HB   TYR   6          2HB       TYR   6   0.102   1.568  -1.573
   39    HD1  TYR   6           HD1      TYR   6   2.362   0.623  -1.921
   40    HD2  TYR   6           HD2      TYR   6  -0.776  -0.222  -4.641
   41    HE1  TYR   6           HE1      TYR   6   3.987  -0.146  -3.566
   42    HE2  TYR   6           HE2      TYR   6   0.857  -0.978  -6.284
   43    HH   TYR   6           HH       TYR   6   4.308  -0.983  -5.563
   44    H    GLY   7           H        GLY   7   0.097   0.832   0.813
   45   1HA   GLY   7          1HA       GLY   7   2.715  -0.223   0.888
   46   2HA   GLY   7          2HA       GLY   7   1.925   0.457   2.310
   47    H    GLY   8           H        GLY   8   0.013  -1.407   2.930
   48   1HA   GLY   8          1HA       GLY   8   1.545  -3.280   4.457
   49   2HA   GLY   8          2HA       GLY   8  -0.187  -3.450   4.167
   50    H    ILE   9           H        ILE   9  -0.070  -3.865   1.322
   51    HA   ILE   9           HA       ILE   9   0.977  -6.707   1.427
   52    HB   ILE   9           HB       ILE   9  -1.359  -6.522   0.918
   53   1HG1  ILE   9          1HG1      ILE   9  -1.435  -7.726  -1.321
   54   2HG1  ILE   9          2HG1      ILE   9   0.292  -7.419  -1.512
   55   1HG2  ILE   9          3HG2      ILE   9  -1.437  -4.254  -0.145
   56   2HG2  ILE   9          1HG2      ILE   9  -0.681  -4.913  -1.620
   57   3HG2  ILE   9          2HG2      ILE   9  -2.285  -5.486  -1.108
   58   1HD1  ILE   9          2HD1      ILE   9  -0.980  -8.979   0.843
   59   2HD1  ILE   9          3HD1      ILE   9  -0.159  -9.705  -0.562
   60   3HD1  ILE   9          1HD1      ILE   9   0.771  -8.724   0.598
   61    H    LYS  10           H        LYS  10   0.885  -4.210  -1.196
   62    HA   LYS  10           HA       LYS  10   3.496  -5.371  -2.202
   63   1HB   LYS  10          1HB       LYS  10   1.695  -3.107  -3.264
   64   2HB   LYS  10          2HB       LYS  10   3.327  -3.369  -3.863
   65   1HG   LYS  10          1HG       LYS  10   1.950  -4.493  -5.404
   66   2HG   LYS  10          2HG       LYS  10   2.728  -5.768  -4.466
   67   1HD   LYS  10          1HD       LYS  10   0.649  -6.090  -3.119
   68   2HD   LYS  10          2HD       LYS  10  -0.099  -4.682  -3.881
   69   1HE   LYS  10          1HE       LYS  10  -1.007  -6.664  -4.956
   70   2HE   LYS  10          2HE       LYS  10   0.026  -5.847  -6.138
   71   1HZ   LYS  10          3HZ       LYS  10   0.883  -8.168  -4.462
   72   2HZ   LYS  10          1HZ       LYS  10   0.407  -8.261  -6.040
   73   3HZ   LYS  10          2HZ       LYS  10   1.787  -7.445  -5.642
   
  No H/Q in entry =          73
  Start of MODEL           4
 Raw file had   75 H/Q atoms
  Start of MODEL    4
    1   1H    TRP   1          3H        TRP   1  -1.740   3.694  -1.397
    2   2H    TRP   1          1H        TRP   1  -1.802   5.328  -1.163
    3   3H    TRP   1          2H        TRP   1  -1.298   4.720  -2.614
    4    HA   TRP   1           HA       TRP   1   0.670   3.738  -1.619
    5   1HB   TRP   1          1HB       TRP   1   0.636   6.110  -2.547
    6   2HB   TRP   1          2HB       TRP   1   0.348   6.721  -0.915
    7    HD1  TRP   1           HD1      TRP   1   2.505   6.834   0.748
    8    HE1  TRP   1           HE1      TRP   1   5.111   6.358   0.456
    9    HE3  TRP   1           HE3      TRP   1   2.168   4.584  -3.696
   10    HZ2  TRP   1           HZ2      TRP   1   6.581   5.130  -1.560
   11    HZ3  TRP   1           HZ3      TRP   1   4.197   3.753  -4.805
   12    HH2  TRP   1           HH2      TRP   1   6.385   4.023  -3.746
   13    H    ASN   2           H        ASN   2  -1.534   5.307   0.651
   14    HA   ASN   2           HA       ASN   2   0.110   5.009   3.037
   15   1HB   ASN   2          1HB       ASN   2  -2.035   5.236   4.309
   16   2HB   ASN   2          2HB       ASN   2  -1.920   6.425   3.016
   17   1HD2  ASN   2          1HD2      ASN   2  -4.887   5.334   1.433
   18   2HD2  ASN   2          2HD2      ASN   2  -3.498   6.527   1.557
   19    HA   PRO   3           HA       PRO   3   0.126   0.678   3.693
   20   1HB   PRO   3          1HB       PRO   3   0.522   0.482   6.424
   21   2HB   PRO   3          2HB       PRO   3   1.689   1.274   5.333
   22   1HG   PRO   3          1HG       PRO   3  -0.510   2.656   6.955
   23   2HG   PRO   3          2HG       PRO   3   1.239   3.018   6.981
   24   1HD   PRO   3          1HD       PRO   3  -0.451   4.453   5.368
   25   2HD   PRO   3          2HD       PRO   3   1.155   3.970   4.734
   26    H    ALA   4           H        ALA   4  -2.656   1.968   3.839
   27    HA   ALA   4           HA       ALA   4  -3.939  -0.444   5.223
   28   1HB   ALA   4          3HB       ALA   4  -4.794   1.775   6.048
   29   2HB   ALA   4          1HB       ALA   4  -5.272   2.212   4.385
   30   3HB   ALA   4          2HB       ALA   4  -6.076   0.856   5.217
   31    H    ASP   5           H        ASP   5  -2.863   0.477   2.258
   32    HA   ASP   5           HA       ASP   5  -4.707  -1.509   0.958
   33   1HB   ASP   5          1HB       ASP   5  -5.929   0.644   0.717
   34   2HB   ASP   5          2HB       ASP   5  -4.532   1.382  -0.060
   35    H    TYR   6           H        TYR   6  -2.733   0.955  -0.608
   36    HA   TYR   6           HA       TYR   6  -1.280  -1.105  -2.116
   37   1HB   TYR   6          1HB       TYR   6  -1.682   1.223  -2.964
   38   2HB   TYR   6          2HB       TYR   6  -0.582   1.861  -1.742
   39    HD1  TYR   6           HD2      TYR   6  -0.776  -0.353  -4.712
   40    HD2  TYR   6           HD1      TYR   6   1.785   1.743  -2.077
   41    HE1  TYR   6           HE2      TYR   6   1.105  -0.773  -6.201
   42    HE2  TYR   6           HE1      TYR   6   3.663   1.319  -3.568
   43    HH   TYR   6           HH       TYR   6   4.340   0.404  -5.432
   44    H    GLY   7           H        GLY   7  -0.312   0.983   0.600
   45   1HA   GLY   7          1HA       GLY   7   2.408  -0.152   0.800
   46   2HA   GLY   7          2HA       GLY   7   1.612   0.793   2.056
   47    H    GLY   8           H        GLY   8  -0.635  -1.485   1.644
   48   1HA   GLY   8          1HA       GLY   8   0.233  -3.052   4.026
   49   2HA   GLY   8          2HA       GLY   8  -1.218  -3.370   3.054
   50    H    ILE   9           H        ILE   9  -0.628  -4.034   0.718
   51    HA   ILE   9           HA       ILE   9   0.842  -6.605   1.168
   52    HB   ILE   9           HB       ILE   9  -1.385  -6.676   0.205
   53   1HG1  ILE   9          1HG1      ILE   9  -0.980  -8.040  -1.819
   54   2HG1  ILE   9          2HG1      ILE   9   0.696  -7.489  -1.907
   55   1HG2  ILE   9          1HG2      ILE   9  -1.432  -4.480  -0.996
   56   2HG2  ILE   9          2HG2      ILE   9  -0.294  -5.108  -2.212
   57   3HG2  ILE   9          3HG2      ILE   9  -1.919  -5.815  -2.066
   58   1HD1  ILE   9          1HD1      ILE   9  -0.541  -9.055   0.468
   59   2HD1  ILE   9          2HD1      ILE   9   0.508  -9.751  -0.794
   60   3HD1  ILE   9          3HD1      ILE   9   1.167  -8.553   0.345
   61    H    LYS  10           H        LYS  10   1.112  -3.860  -1.142
   62    HA   LYS  10           HA       LYS  10   3.838  -4.922  -1.960
   63   1HB   LYS  10          1HB       LYS  10   2.215  -2.461  -2.841
   64   2HB   LYS  10          2HB       LYS  10   3.937  -2.597  -3.181
   65   1HG   LYS  10          1HG       LYS  10   2.745  -3.380  -5.127
   66   2HG   LYS  10          2HG       LYS  10   3.593  -4.745  -4.401
   67   1HD   LYS  10          1HD       LYS  10   1.450  -5.530  -3.340
   68   2HD   LYS  10          2HD       LYS  10   0.606  -4.107  -3.971
   69   1HE   LYS  10          1HE       LYS  10   0.142  -6.025  -5.441
   70   2HE   LYS  10          2HE       LYS  10   1.126  -4.854  -6.336
   71   1HZ   LYS  10          2HZ       LYS  10   2.176  -7.293  -4.967
   72   2HZ   LYS  10          3HZ       LYS  10   1.971  -7.115  -6.597
   73   3HZ   LYS  10          1HZ       LYS  10   3.098  -6.206  -5.801
   
  No H/Q in entry =          73
  Start of MODEL           5
 Raw file had   75 H/Q atoms
  Start of MODEL    5
    1   1H    TRP   1          3H        TRP   1  -3.094   4.850  -1.737
    2   2H    TRP   1          1H        TRP   1  -2.461   6.326  -2.131
    3   3H    TRP   1          2H        TRP   1  -2.418   5.090  -3.226
    4    HA   TRP   1           HA       TRP   1  -0.919   3.797  -1.828
    5   1HB   TRP   1          1HB       TRP   1  -0.161   5.547  -3.606
    6   2HB   TRP   1          2HB       TRP   1   0.147   6.666  -2.284
    7    HD1  TRP   1           HD1      TRP   1   2.043   5.732  -0.340
    8    HE1  TRP   1           HE1      TRP   1   4.451   4.852  -0.931
    9    HE3  TRP   1           HE3      TRP   1   1.054   4.404  -5.055
   10    HZ2  TRP   1           HZ2      TRP   1   5.576   3.699  -3.160
   11    HZ3  TRP   1           HZ3      TRP   1   2.910   3.666  -6.495
   12    HH2  TRP   1           HH2      TRP   1   5.153   3.327  -5.559
   13    H    ASN   2           H        ASN   2  -1.424   3.351   0.229
   14    HA   ASN   2           HA       ASN   2  -0.368   5.184   2.362
   15   1HB   ASN   2          1HB       ASN   2  -2.495   5.443   3.609
   16   2HB   ASN   2          2HB       ASN   2  -2.654   6.135   2.007
   17   1HD2  ASN   2          1HD2      ASN   2  -5.439   4.084   1.192
   18   2HD2  ASN   2          2HD2      ASN   2  -4.289   5.438   0.733
   19    HA   PRO   3           HA       PRO   3   0.509   1.432   4.449
   20   1HB   PRO   3          1HB       PRO   3  -1.034   2.215   6.955
   21   2HB   PRO   3          2HB       PRO   3   0.660   1.685   6.791
   22   1HG   PRO   3          1HG       PRO   3   0.035   4.337   7.119
   23   2HG   PRO   3          2HG       PRO   3   1.389   3.838   6.077
   24   1HD   PRO   3          1HD       PRO   3  -1.346   4.849   5.265
   25   2HD   PRO   3          2HD       PRO   3   0.219   5.016   4.410
   26    H    ALA   4           H        ALA   4  -2.959   2.140   4.707
   27    HA   ALA   4           HA       ALA   4  -3.598  -0.828   4.974
   28   1HB   ALA   4          2HB       ALA   4  -4.997   0.855   6.224
   29   2HB   ALA   4          3HB       ALA   4  -5.480   1.609   4.682
   30   3HB   ALA   4          1HB       ALA   4  -5.980  -0.060   5.056
   31    H    ASP   5           H        ASP   5  -2.370   0.665   2.458
   32    HA   ASP   5           HA       ASP   5  -4.183  -0.796   0.481
   33   1HB   ASP   5          1HB       ASP   5  -4.844   1.647   0.557
   34   2HB   ASP   5          2HB       ASP   5  -3.192   2.120   0.146
   35    H    TYR   6           H        TYR   6  -1.349   1.358  -0.004
   36    HA   TYR   6           HA       TYR   6  -0.026  -0.807  -1.594
   37   1HB   TYR   6          1HB       TYR   6   0.115   1.676  -2.154
   38   2HB   TYR   6          2HB       TYR   6   1.116   1.928  -0.724
   39    HD1  TYR   6           HD1      TYR   6   3.408   0.874  -0.628
   40    HD2  TYR   6           HD2      TYR   6   1.021   0.629  -4.147
   41    HE1  TYR   6           HE1      TYR   6   5.379   0.229  -1.925
   42    HE2  TYR   6           HE2      TYR   6   3.004   0.006  -5.440
   43    HH   TYR   6           HH       TYR   6   6.176  -0.311  -3.900
   44    H    GLY   7           H        GLY   7   0.614   0.789   1.567
   45   1HA   GLY   7          1HA       GLY   7   3.053  -0.717   2.196
   46   2HA   GLY   7          2HA       GLY   7   2.023   0.069   3.391
   47    H    GLY   8           H        GLY   8  -0.351  -1.653   2.457
   48   1HA   GLY   8          1HA       GLY   8   0.106  -3.954   4.304
   49   2HA   GLY   8          2HA       GLY   8  -1.337  -3.703   3.314
   50    H    ILE   9           H        ILE   9  -0.834  -3.911   0.838
   51    HA   ILE   9           HA       ILE   9   0.073  -6.755   0.680
   52    HB   ILE   9           HB       ILE   9  -2.144  -5.994  -0.204
   53   1HG1  ILE   9          1HG1      ILE   9  -2.026  -7.291  -2.405
   54   2HG1  ILE   9          2HG1      ILE   9  -0.274  -7.387  -2.223
   55   1HG2  ILE   9          1HG2      ILE   9  -1.288  -3.829  -1.324
   56   2HG2  ILE   9          2HG2      ILE   9  -0.664  -4.850  -2.643
   57   3HG2  ILE   9          3HG2      ILE   9  -2.408  -4.809  -2.299
   58   1HD1  ILE   9          2HD1      ILE   9  -2.296  -8.451  -0.122
   59   2HD1  ILE   9          3HD1      ILE   9  -1.507  -9.453  -1.366
   60   3HD1  ILE   9          1HD1      ILE   9  -0.528  -8.690  -0.091
   61    H    LYS  10           H        LYS  10   0.973  -3.759  -1.108
   62    HA   LYS  10           HA       LYS  10   2.953  -5.294  -2.707
   63   1HB   LYS  10          1HB       LYS  10   2.655  -2.231  -2.470
   64   2HB   LYS  10          2HB       LYS  10   3.591  -3.079  -3.698
   65   1HG   LYS  10          1HG       LYS  10   0.533  -3.218  -3.330
   66   2HG   LYS  10          2HG       LYS  10   1.387  -2.314  -4.572
   67   1HD   LYS  10          1HD       LYS  10   2.282  -4.422  -5.581
   68   2HD   LYS  10          2HD       LYS  10   1.532  -5.387  -4.299
   69   1HE   LYS  10          1HE       LYS  10  -0.751  -4.559  -4.977
   70   2HE   LYS  10          2HE       LYS  10  -0.025  -3.580  -6.265
   71   1HZ   LYS  10          3HZ       LYS  10   0.391  -6.524  -6.090
   72   2HZ   LYS  10          1HZ       LYS  10  -0.866  -5.851  -6.926
   73   3HZ   LYS  10          2HZ       LYS  10   0.691  -5.538  -7.383
   
  No H/Q in entry =          73
   
  No H/Q in entry =          73