*HEADER   TRANSMEMBRANE PROTEIN                   11-OCT-95   1TOS    
*TITLE    TORPEDO CALIFORNICA ACHR RECEPTOR [ALA76] ANALOGUE          
*TITLE   2 COMPLEXED WITH THE ANTI-ACETYLCHOLINE MAB6 MONOCLONAL      
*TITLE   3 ANTIBODY                                                   
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: ACETYLCHOLINE RECEPTOR [ALA76] MIR ANALOGUE;     
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: ALPHA 67-76 DOMAIN OF THE ACETYLCHOLINE RECEPTOR;
*COMPND  5 HETEROGEN: ANTI-ACETYLCHOLINE MAB6 MONOCLONAL ANTIBODY     
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                  
*SOURCE  4 ORGANISM_COMMON: PACIFIC ELECTRIC RAY                      
*EXPDTA   NMR, 3 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 1TOS    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 WATER 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 1HB       3 TRP H2        2.60/3.20
	1 TRP 1HB       9 ILE HA        3.20/3.70
	1 TRP H4	9 ILE HA        2.90/3.40
	1 TRP H2	9 ILE HB	3.50/5.50
	1 TRP H5        9 ILE HB        3.50/5.50
	1 TRP H2        9 ILE 1QG	3.50/5.50
	1 TRP H7 	9 ILE 1QG	3.50/5.50
	1 TRP H2 	9 ILE 2QG	3.50/5.50
	1 TRP H7        9 ILE 2QG	3.50/5.50
	1 TRP H2	9 ILE QD	3.50/5.50
	1 TRP H4	9 ILE QD	3.50/5.50
	1 TRP H5	9 ILE QD        4.00/5.50
	1 TRP H6       10 ALA HN	3.40/3.90
	1 TRP H7       10 ALA HN	3.00/4.00
	2 ASN HA	2 ASN QB 	2.80/3.30
	2 ASN HA	3 PRO QB	2.50/3.00
	3 PRO HA	4 ALA HN	2.80/3.30
	3 PRO QB	4 ALA HN	2.60/3.15
	3 PRO HA        5 ASP HN        3.20/3.60
	3 PRO HA        6 TYR HN        3.00/3.80
	3 PRO HA	6 TYR 1HD 	3.20/4.20
	3 PRO HA	6 TYR 1HE	3.20/4.20
	4 ALA HN	6 ALA HA	2.80/3.30
	4 ALA HA	5 ASP HN	2.60/3.10
	4 ALA HA        6 TYR HN        3.20/3.60
	5 ASP HN	5 ASP HA	3.00/3.30
	5 ASP HN	5 ASP HB        2.70/3.20
	5 ASP HB        5 TYR HN        2.80/3.40
	5 ASP HB        5 TYR 1HD	2.80/3.40
	5 ASP HB        5 TYR 2HE 	3.50/3.90
	6 TYR HN        6 TYR HA	3.00/3.60
	6 TYR HN        6 TYR 1HB       2.60/3.25
	6 TYR HA        6 TYR 1HB 	2.60/3.20
	6 TYR HA	6 TYR 2HB 	2.50/3.10
	6 TYR HA        7 GLY HN	3.10/3.40
	6 TYR 2HE	9 ILE HB        4.00/5.00
	6 TYR 2HD	9 ILE HB	3.00.3.50
	6 TYR 2HD       9 ILE 2QG	3.50/5.50
	6 TYR 1HD	9 ILE 2QG       3.50/5.50
	6 TYR 2HE	9 ILE 2QG	3.50/5.50
	6 TYR 2HD      10 ALA HA        3.40/4.00
	7 GLY HN	7 GLY 1HA	2.80/3.00
	8 GLY 1HA	9 ILE HN	2.80/3.00
	9 ILE HA       10 ALA HN	2.25/2.65
	9 ILE HA       10 ALA QB 	2.65/3.15

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   0.821  -6.048  -2.057                 
    2   2H    TRP   1           HT2      TRP   1   0.650  -6.106  -0.385                 
    3   3H    TRP   1           HT3      TRP   1  -0.604  -6.628  -1.377                 
    4   HA    TRP   1           HA       TRP   1   0.418  -3.850  -1.124                 
    5   1HB   TRP   1           HB1      TRP   1  -1.693  -5.113  -2.981                 
    6   2HB   TRP   1           HB2      TRP   1  -1.759  -3.419  -2.523
    7    QB   TRP   1           QB       TRP   1  -1.726  -4.266  -2.752                 
    8   HD1   TRP   1           HD1      TRP   1   1.653  -5.218  -3.464                 
    9   HE1   TRP   1           HE1      TRP   1   2.758  -3.949  -5.508                 
   11   HE3   TRP   1           HE3      TRP   1  -2.163  -2.010  -4.298                 
   12   HZ2   TRP   1           HZ2      TRP   1   1.962  -1.720  -7.024                 
   13   HZ3   TRP   1           HZ3      TRP   1  -1.948  -0.328  -6.072                 
   14   HH2   TRP   1           HH2      TRP   1   0.115  -0.167  -7.386                              
   15    H    ASN   2           HN       ASN   2   0.101  -3.654   0.977                 
   16    HA   ASN   2           HA       ASN   2  -2.600  -4.434   2.178                 
   17   1HB   ASN   2           HB1      ASN   2  -0.492  -5.508   3.076                 
   18   2HB   ASN   2           HB2      ASN   2   0.134  -3.925   3.517                 
   19   1HD2  ASN   2          HD21      ASN   2  -1.453  -4.157   6.688                 
   20   2HD2  ASN   2          HD22      ASN   2  -0.129  -3.485   5.612                               
   21    HA   PRO   3           HA       PRO   3  -3.615   0.008   2.342                 
   22   1HB   PRO   3           HB1      PRO   3  -4.918  -0.912   4.963                 
   23   2HB   PRO   3           HB2      PRO   3  -5.543   0.272   3.796
   24    QB   PRO   3           QB       PRO   3  -5.231  -0.320   4.379                 
   25   1HG   PRO   3           HG1      PRO   3  -6.466  -2.254   3.585                 
   26   2HG   PRO   3           HG2      PRO   3  -5.839  -1.499   2.096                 
   27   1HD   PRO   3           HD1      PRO   3  -4.355  -3.470   3.930                 
   28   2HD   PRO   3           HD2      PRO   3  -4.508  -3.467   2.138                              
   29    H    ALA   4           HN       ALA   4  -2.436  -1.273   5.440                 
   30    HA   ALA   4           HA       ALA   4  -1.601   1.338   6.502                 
   31   1HB   ALA   4           HB1      ALA   4  -0.307   0.042   8.205                 
   32   2HB   ALA   4           HB2      ALA   4  -1.932  -0.642   7.978                 
   33   3HB   ALA   4           HB3      ALA   4  -0.518  -1.450   7.254                               
   34    H    ASP   5           HN       ASP   5   0.083  -0.891   4.423                 
   35    HA   ASP   5           HA       ASP   5   2.790   0.297   4.628                 
   36   1HB   ASP   5           HB1      ASP   5   2.159  -2.020   3.716                 
   37   2HB   ASP   5           HB2      ASP   5   1.444  -1.254   2.318
   38    QB   ASP   5           QB       ASP   5   1.802  -1.637   3.017                               
   39    H    TYR   6           HN       TYR   6  -0.031   1.452   2.999                 
   40    HA   TYR   6           HA       TYR   6   1.098   2.240   0.509                 
   41   1HB   TYR   6           HB1      TYR   6  -1.353   3.406   1.943                 
   42   2HB   TYR   6           HB2      TYR   6  -0.907   3.822   0.300                 
   43    HD1  TYR   6           HD1      TYR   6  -3.411   3.021   0.380                 
   44    HD2  TYR   6           HD2      TYR   6  -0.070   0.340   0.439                 
   45    HE1  TYR   6           HE1      TYR   6  -4.783   1.270  -0.621                 
   46    HE2  TYR   6           HE2      TYR   6  -1.467  -1.383  -0.563                 
   47    HH   TYR   6           HH       TYR   6  -4.869  -0.809  -1.335                               
   48    H    GLY   7           HN       GLY   7   2.088   3.731  -0.357                 
   49   1HA   GLY   7           HA1      GLY   7   2.260   6.566   0.483                 
   50   2HA   GLY   7           HA2      GLY   7   3.758   5.702   0.914                               
   51    H    GLY   8           HN       GLY   8   4.811   4.464  -0.800                 
   52   1HA   GLY   8           HA1      GLY   8   4.709   5.620  -3.568                 
   53   2HA   GLY   8           HA2      GLY   8   5.698   4.253  -3.062                               
   54    H    ILE   9           HN       ILE   9   4.055   2.428  -2.179                 
   55    HA   ILE   9           HA       ILE   9   2.380   1.432  -4.487                 
   56    HB   ILE   9           HB       ILE   9   2.922   0.444  -1.628                 
   57   1HG1  ILE   9          HG12      ILE   9   3.487  -0.854  -4.361                 
   58   2HG1  ILE   9          HG11      ILE   9   4.654   0.166  -3.519
   60   1QG   ILE   9           QG1      ILE   9   4.071  -0.344  -3.937                 
   59   1HG2  ILE   9          HG21      ILE   9   1.596  -1.612  -2.088                     
   60   2HG2  ILE   9          HG22      ILE   9   0.602  -0.152  -1.998                 
   61   3HG2  ILE   9          HG23      ILE   9   0.980  -0.853  -3.584
   62   2QG   ILE   9           QG2      ILE   9   1.059  -0.872  -2.557                
   63   1HD1  ILE   9           HD1      ILE   9   3.536  -2.496  -2.436                 
   64   2HD1  ILE   9           HD2      ILE   9   5.173  -2.205  -3.073                 
   65   3HD1  ILE   9           HD3      ILE   9   4.669  -1.428  -1.552
   66    QD   ILE   9           QD       ILE   9   4.460  -2.043  -2.354                               
   67    H    ALA  10           HN       ALA  10   0.290   1.878  -4.816                 
   68    HA   ALA  10           HA       ALA  10  -1.451   2.915  -2.559                 
   69   1HB   ALA  10           HB1      ALA  10  -0.911   4.526  -5.144                 
   70   2HB   ALA  10           HB2      ALA  10  -2.166   4.922  -3.932                 
   71   3HB   ALA  10           HB3      ALA  10  -0.442   5.010  -3.496                 
   72    QB   ALA  10            QB      ALA  10  -1.173   4.819  -4.192

  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had   67 H/Q atoms
  Start of MODEL    1
    1   1H    TRP   1          3H        TRP   1  -0.604  -6.628  -1.377
    2   2H    TRP   1          1H        TRP   1   0.821  -6.048  -2.057
    3   3H    TRP   1          2H        TRP   1   0.650  -6.106  -0.385
    4    HA   TRP   1           HA       TRP   1   0.418  -3.850  -1.124
    5   1HB   TRP   1          1HB       TRP   1  -1.693  -5.113  -2.981
    6   2HB   TRP   1          2HB       TRP   1  -1.759  -3.419  -2.523
    7    HD1  TRP   1           HD1      TRP   1   1.653  -5.218  -3.464
    8    HE1  TRP   1           HE1      TRP   1   2.758  -3.949  -5.508
    9    HE3  TRP   1           HE3      TRP   1  -2.163  -2.010  -4.298
   10    HZ2  TRP   1           HZ2      TRP   1   1.962  -1.720  -7.024
   11    HZ3  TRP   1           HZ3      TRP   1  -1.948  -0.328  -6.072
   12    HH2  TRP   1           HH2      TRP   1   0.115  -0.167  -7.386
   13    H    ASN   2           H        ASN   2   0.101  -3.654   0.977
   14    HA   ASN   2           HA       ASN   2  -2.600  -4.434   2.178
   15   1HB   ASN   2          1HB       ASN   2  -0.492  -5.508   3.076
   16   2HB   ASN   2          2HB       ASN   2   0.134  -3.925   3.517
   17   1HD2  ASN   2          1HD2      ASN   2  -1.453  -4.157   6.688
   18   2HD2  ASN   2          2HD2      ASN   2  -0.129  -3.485   5.612
   19    HA   PRO   3           HA       PRO   3  -3.615   0.008   2.342
   20   1HB   PRO   3          1HB       PRO   3  -4.918  -0.912   4.963
   21   2HB   PRO   3          2HB       PRO   3  -5.543   0.272   3.796
   22   1HG   PRO   3          1HG       PRO   3  -6.466  -2.254   3.585
   23   2HG   PRO   3          2HG       PRO   3  -5.839  -1.499   2.096
   24   1HD   PRO   3          1HD       PRO   3  -4.355  -3.470   3.930
   25   2HD   PRO   3          2HD       PRO   3  -4.508  -3.467   2.138
   26    H    ALA   4           H        ALA   4  -2.436  -1.273   5.440
   27    HA   ALA   4           HA       ALA   4  -1.601   1.338   6.502
   28   1HB   ALA   4          2HB       ALA   4  -1.932  -0.642   7.978
   29   2HB   ALA   4          3HB       ALA   4  -0.518  -1.450   7.254
   30   3HB   ALA   4          1HB       ALA   4  -0.307   0.042   8.205
   31    H    ASP   5           H        ASP   5   0.083  -0.891   4.423
   32    HA   ASP   5           HA       ASP   5   2.790   0.297   4.628
   33   1HB   ASP   5          1HB       ASP   5   2.159  -2.020   3.716
   34   2HB   ASP   5          2HB       ASP   5   1.444  -1.254   2.318
   35    H    TYR   6           H        TYR   6  -0.031   1.452   2.999
   36    HA   TYR   6           HA       TYR   6   1.098   2.240   0.509
   37   1HB   TYR   6          1HB       TYR   6  -1.353   3.406   1.943
   38   2HB   TYR   6          2HB       TYR   6  -0.907   3.822   0.300
   39    HD1  TYR   6           HD2      TYR   6  -0.070   0.340   0.439
   40    HD2  TYR   6           HD1      TYR   6  -3.411   3.021   0.380
   41    HE1  TYR   6           HE2      TYR   6  -1.467  -1.383  -0.563
   42    HE2  TYR   6           HE1      TYR   6  -4.783   1.270  -0.621
   43    HH   TYR   6           HH       TYR   6  -4.869  -0.809  -1.335
   44    H    GLY   7           H        GLY   7   2.088   3.731  -0.357
   45   1HA   GLY   7          1HA       GLY   7   2.260   6.566   0.483
   46   2HA   GLY   7          2HA       GLY   7   3.758   5.702   0.914
   47    H    GLY   8           H        GLY   8   4.811   4.464  -0.800
   48   1HA   GLY   8          1HA       GLY   8   4.709   5.620  -3.568
   49   2HA   GLY   8          2HA       GLY   8   5.698   4.253  -3.062
   50    H    ILE   9           H        ILE   9   4.055   2.428  -2.179
   51    HA   ILE   9           HA       ILE   9   2.380   1.432  -4.487
   52    HB   ILE   9           HB       ILE   9   2.922   0.444  -1.628
   53   1HG1  ILE   9          1HG1      ILE   9   3.487  -0.854  -4.361
   54   2HG1  ILE   9          2HG1      ILE   9   4.654   0.166  -3.519
   55   1HG2  ILE   9          3HG2      ILE   9   0.980  -0.853  -3.584
   56   2HG2  ILE   9          1HG2      ILE   9   1.596  -1.612  -2.088
   57   3HG2  ILE   9          2HG2      ILE   9   0.602  -0.152  -1.998
   58   1HD1  ILE   9          3HD1      ILE   9   4.669  -1.428  -1.552
   59   2HD1  ILE   9          1HD1      ILE   9   3.536  -2.496  -2.436
   60   3HD1  ILE   9          2HD1      ILE   9   5.173  -2.205  -3.073
   61    H    ALA  10           H        ALA  10   0.290   1.878  -4.816
   62    HA   ALA  10           HA       ALA  10  -1.451   2.915  -2.559
   63   1HB   ALA  10          1HB       ALA  10  -0.911   4.526  -5.144
   64   2HB   ALA  10          2HB       ALA  10  -2.166   4.922  -3.932
   65   3HB   ALA  10          3HB       ALA  10  -0.442   5.010  -3.496
   
  No H/Q in entry =          65
  Start of MODEL           2
 Raw file had   67 H/Q atoms
  Start of MODEL    2
    1   1H    TRP   1          2H        TRP   1  -0.654  -6.828  -1.150
    2   2H    TRP   1          3H        TRP   1  -1.835  -5.912  -1.920
    3   3H    TRP   1          1H        TRP   1  -0.275  -5.970  -2.546
    4    HA   TRP   1           HA       TRP   1   0.605  -4.892  -0.586
    5   1HB   TRP   1          1HB       TRP   1  -1.689  -3.411  -2.016
    6   2HB   TRP   1          2HB       TRP   1  -0.473  -2.635  -1.015
    7    HD1  TRP   1           HD1      TRP   1   2.148  -4.261  -2.152
    8    HE1  TRP   1           HE1      TRP   1   3.224  -3.384  -4.420
    9    HE3  TRP   1           HE3      TRP   1  -1.937  -1.876  -3.808
   10    HZ2  TRP   1           HZ2      TRP   1   2.248  -1.703  -6.443
   11    HZ3  TRP   1           HZ3      TRP   1  -1.835  -0.592  -5.906
   12    HH2  TRP   1           HH2      TRP   1   0.270  -0.478  -7.173
   13    H    ASN   2           H        ASN   2   0.192  -3.665   1.254
   14    HA   ASN   2           HA       ASN   2  -2.174  -4.756   2.869
   15   1HB   ASN   2          1HB       ASN   2   0.159  -5.498   3.486
   16   2HB   ASN   2          2HB       ASN   2   0.625  -3.824   3.761
   17   1HD2  ASN   2          1HD2      ASN   2  -0.191  -4.429   7.169
   18   2HD2  ASN   2          2HD2      ASN   2   1.030  -3.936   5.891
   19    HA   PRO   3           HA       PRO   3  -3.705  -0.417   2.495
   20   1HB   PRO   3          1HB       PRO   3  -4.970  -1.520   5.089
   21   2HB   PRO   3          2HB       PRO   3  -5.695  -0.346   3.967
   22   1HG   PRO   3          1HG       PRO   3  -6.346  -2.911   3.524
   23   2HG   PRO   3          2HG       PRO   3  -5.640  -2.045   2.133
   24   1HD   PRO   3          1HD       PRO   3  -4.171  -3.930   4.072
   25   2HD   PRO   3          2HD       PRO   3  -4.138  -3.907   2.274
   26    H    ALA   4           H        ALA   4  -2.487  -1.356   5.720
   27    HA   ALA   4           HA       ALA   4  -2.033   1.488   6.506
   28   1HB   ALA   4          2HB       ALA   4  -2.394  -0.286   8.241
   29   2HB   ALA   4          3HB       ALA   4  -0.856  -1.065   7.781
   30   3HB   ALA   4          1HB       ALA   4  -0.855   0.565   8.500
   31    H    ASP   5           H        ASP   5  -0.168  -0.746   4.684
   32    HA   ASP   5           HA       ASP   5   2.440   0.769   5.186
   33   1HB   ASP   5          1HB       ASP   5   2.070  -1.815   5.377
   34   2HB   ASP   5          2HB       ASP   5   1.898  -1.802   3.632
   35    H    TYR   6           H        TYR   6   0.882   2.259   3.778
   36    HA   TYR   6           HA       TYR   6   1.579   1.949   0.790
   37   1HB   TYR   6          1HB       TYR   6  -0.813   3.235   2.235
   38   2HB   TYR   6          2HB       TYR   6  -0.372   3.771   0.634
   39    HD1  TYR   6           HD2      TYR   6  -0.052   0.145   1.535
   40    HD2  TYR   6           HD1      TYR   6  -2.354   3.145  -0.410
   41    HE1  TYR   6           HE2      TYR   6  -1.401  -1.569   0.496
   42    HE2  TYR   6           HE1      TYR   6  -3.663   1.414  -1.519
   43    HH   TYR   6           HH       TYR   6  -3.995  -0.742  -1.788
   44    H    GLY   7           H        GLY   7   1.582   3.983  -0.412
   45   1HA   GLY   7          1HA       GLY   7   2.307   6.571   0.478
   46   2HA   GLY   7          2HA       GLY   7   3.845   5.680   0.590
   47    H    GLY   8           H        GLY   8   4.908   5.149  -1.253
   48   1HA   GLY   8          1HA       GLY   8   4.099   6.169  -3.932
   49   2HA   GLY   8          2HA       GLY   8   5.453   5.083  -3.627
   50    H    ILE   9           H        ILE   9   3.911   3.109  -2.265
   51    HA   ILE   9           HA       ILE   9   2.450   1.561  -4.399
   52    HB   ILE   9           HB       ILE   9   2.690   1.290  -1.328
   53   1HG1  ILE   9          1HG1      ILE   9   3.639  -0.586  -3.582
   54   2HG1  ILE   9          2HG1      ILE   9   4.673   0.697  -2.958
   55   1HG2  ILE   9          3HG2      ILE   9   1.120  -0.475  -3.233
   56   2HG2  ILE   9          1HG2      ILE   9   1.526  -0.939  -1.556
   57   3HG2  ILE   9          2HG2      ILE   9   0.464   0.445  -1.871
   58   1HD1  ILE   9          3HD1      ILE   9   3.522  -1.516  -1.137
   59   2HD1  ILE   9          1HD1      ILE   9   5.107  -1.548  -1.922
   60   3HD1  ILE   9          2HD1      ILE   9   4.740  -0.282  -0.710
   61    H    ALA  10           H        ALA  10   0.421   1.989  -4.991
   62    HA   ALA  10           HA       ALA  10  -1.459   3.429  -3.122
   63   1HB   ALA  10          1HB       ALA  10  -0.372   4.643  -5.787
   64   2HB   ALA  10          2HB       ALA  10  -1.714   5.358  -4.848
   65   3HB   ALA  10          3HB       ALA  10  -0.072   5.290  -4.161
   
  No H/Q in entry =          65
  Start of MODEL           3
 Raw file had   67 H/Q atoms
  Start of MODEL    3
    1   1H    TRP   1          3H        TRP   1   0.220  -6.491  -1.185
    2   2H    TRP   1          1H        TRP   1   1.192  -5.472  -2.104
    3   3H    TRP   1          2H        TRP   1   1.275  -5.425  -0.425
    4    HA   TRP   1           HA       TRP   1   0.076  -3.529  -1.229
    5   1HB   TRP   1          1HB       TRP   1  -1.741  -5.663  -2.517
    6   2HB   TRP   1          2HB       TRP   1  -2.244  -4.005  -2.241
    7    HD1  TRP   1           HD1      TRP   1   0.815  -5.749  -4.071
    8    HE1  TRP   1           HE1      TRP   1   1.399  -4.446  -6.286
    9    HE3  TRP   1           HE3      TRP   1  -2.684  -2.122  -3.540
   10    HZ2  TRP   1           HZ2      TRP   1   0.336  -2.122  -7.485
   11    HZ3  TRP   1           HZ3      TRP   1  -2.886  -0.403  -5.283
   12    HH2  TRP   1           HH2      TRP   1  -1.400  -0.400  -7.222
   13    H    ASN   2           H        ASN   2  -0.357  -2.977   0.719
   14    HA   ASN   2           HA       ASN   2  -2.601  -4.331   2.243
   15   1HB   ASN   2          1HB       ASN   2  -0.421  -5.371   2.970
   16   2HB   ASN   2          2HB       ASN   2   0.187  -3.793   3.456
   17   1HD2  ASN   2          1HD2      ASN   2  -1.249  -4.272   6.686
   18   2HD2  ASN   2          2HD2      ASN   2   0.054  -3.560   5.608
   19    HA   PRO   3           HA       PRO   3  -3.711   0.027   2.401
   20   1HB   PRO   3          1HB       PRO   3  -4.958  -0.799   5.076
   21   2HB   PRO   3          2HB       PRO   3  -5.643   0.284   3.837
   22   1HG   PRO   3          1HG       PRO   3  -6.461  -2.276   3.795
   23   2HG   PRO   3          2HG       PRO   3  -5.859  -1.605   2.254
   24   1HD   PRO   3          1HD       PRO   3  -4.278  -3.340   4.247
   25   2HD   PRO   3          2HD       PRO   3  -4.482  -3.554   2.475
   26    H    ALA   4           H        ALA   4  -2.383  -1.165   5.504
   27    HA   ALA   4           HA       ALA   4  -1.584   1.495   6.468
   28   1HB   ALA   4          2HB       ALA   4  -1.885  -0.462   7.990
   29   2HB   ALA   4          3HB       ALA   4  -0.488  -1.282   7.241
   30   3HB   ALA   4          1HB       ALA   4  -0.254   0.231   8.160
   31    H    ASP   5           H        ASP   5   0.205  -0.981   4.605
   32    HA   ASP   5           HA       ASP   5   2.730   0.573   4.603
   33   1HB   ASP   5          1HB       ASP   5   2.439  -1.971   4.367
   34   2HB   ASP   5          2HB       ASP   5   1.887  -1.711   2.720
   35    H    TYR   6           H        TYR   6  -0.037   1.544   3.133
   36    HA   TYR   6           HA       TYR   6   0.911   2.118   0.414
   37   1HB   TYR   6          1HB       TYR   6  -1.385   3.347   2.039
   38   2HB   TYR   6          2HB       TYR   6  -1.030   3.821   0.392
   39    HD1  TYR   6           HD2      TYR   6  -0.336   0.448   0.005
   40    HD2  TYR   6           HD1      TYR   6  -3.610   3.044   0.883
   41    HE1  TYR   6           HE2      TYR   6  -1.879  -1.163  -0.946
   42    HE2  TYR   6           HE1      TYR   6  -5.141   1.416  -0.079
   43    HH   TYR   6           HH       TYR   6  -5.362  -0.549  -1.060
   44    H    GLY   7           H        GLY   7   2.058   3.583  -0.364
   45   1HA   GLY   7          1HA       GLY   7   2.393   6.358   0.653
   46   2HA   GLY   7          2HA       GLY   7   3.811   5.354   1.049
   47    H    GLY   8           H        GLY   8   4.764   4.140  -0.736
   48   1HA   GLY   8          1HA       GLY   8   4.865   5.555  -3.406
   49   2HA   GLY   8          2HA       GLY   8   5.728   4.078  -2.987
   50    H    ILE   9           H        ILE   9   3.922   2.318  -2.220
   51    HA   ILE   9           HA       ILE   9   2.295   1.596  -4.610
   52    HB   ILE   9           HB       ILE   9   2.327   0.446  -1.748
   53   1HG1  ILE   9          1HG1      ILE   9   3.677  -0.769  -4.236
   54   2HG1  ILE   9          2HG1      ILE   9   4.540   0.271  -3.107
   55   1HG2  ILE   9          2HG2      ILE   9   0.213  -0.181  -2.924
   56   2HG2  ILE   9          3HG2      ILE   9   1.138  -0.767  -4.328
   57   3HG2  ILE   9          1HG2      ILE   9   1.249  -1.607  -2.763
   58   1HD1  ILE   9          3HD1      ILE   9   4.056  -1.278  -1.198
   59   2HD1  ILE   9          1HD1      ILE   9   3.214  -2.396  -2.300
   60   3HD1  ILE   9          2HD1      ILE   9   4.954  -2.081  -2.504
   61    H    ALA  10           H        ALA  10   0.247   2.245  -4.997
   62    HA   ALA  10           HA       ALA  10  -1.487   3.240  -2.683
   63   1HB   ALA  10          1HB       ALA  10  -1.096   4.792  -5.331
   64   2HB   ALA  10          2HB       ALA  10  -2.233   5.212  -4.021
   65   3HB   ALA  10          3HB       ALA  10  -0.480   5.286  -3.733
   
  No H/Q in entry =          65
   
  No H/Q in entry =          65