*HEADER   TRANSMEMBRANE                           07-SEP-97   3BTB    
*TITLE    NMR SOLUTION STRUCTURE OF A BAND 3 PEPTIDE INHIBITOR BOUND  
*TITLE   2 TO GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE, 20 STRUCTURES 
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: BAND 3;                                          
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: GLYCOLYTIC ENZYME-BINDING DOMAIN, N-TERMINAL 15  
*COMPND  5 RESIDUES OF BAND 3 PROTEIN;                                
*COMPND  6 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: BASED ON THE BIOLOGICAL SEQUENCE;               
*SOURCE  3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  4 ORGANISM_COMMON: HUMAN                                     
*KEYWDS   BAND 3, G3PDH, EXCHANGE TRANSFER, NMR, FAST EXCHANGE,       
*KEYWDS  2 TRANSMEMBRANE, GLYCOPROTEIN, ANION EXCHANGE                
*EXPDTA   NMR, 20 STRUCTURES                                          
*AUTHOR   E.Z.EISENMESSER,C.B.POST                                    
*REVDAT  1   28-JAN-98 3BTB    0                                      

REMARK distance constraints for XPLOR w/97 NOEs Band 3 peptide bound to G3PDH.
REMARK manually converted charmm format to xplor's
set message=on echo=off end
assign (resid    1 and  name HA   )(resid    1 and  name HB2  ) 4.5 2.7 0.5
assign (resid    1 and  name HA   )(resid    1 and  name HB1  ) 4.5 2.7 0.5
assign (resid    1 and  name HA   )(resid    1 and  name HG*  ) 4.5 2.7 0.5
assign (resid    2 and  name HA   )(resid    2 and  name HG*  ) 2.8 1.0 0.5
assign (resid    2 and  name HA   )(resid    2 and  name HB2  ) 4.5 2.7 0.5
assign (resid    2 and  name HA   )(resid    2 and  name HB1  ) 4.5 2.7 0.5
assign (resid    4 and  name HA   )(resid    4 and  name HD2* ) 2.8 1.0 0.5
assign (resid    4 and  name HA   )(resid    4 and  name HD1* ) 4.5 2.7 0.5
assign (resid    4 and  name HN   )(resid    4 and  name HD2* ) 4.5 2.7 0.5
assign (resid    4 and  name HN   )(resid    4 and  name HD1* ) 4.5 2.7 0.5
assign (resid    4 and  name HA   )(resid    4 and  name HN   ) 2.8 1.0 0.5
assign (resid    4 and  name HN   )(resid    4 and  name HB*  ) 4.5 2.7 0.5
assign (resid    5 and  name HA   )(resid    5 and  name HG*  ) 4.5 2.7 0.5
assign (resid    5 and  name HA   )(resid    5 and  name HB2  ) 2.4 0.6 0.3
assign (resid    5 and  name HA   )(resid    5 and  name HB1  ) 2.4 0.6 0.3
assign (resid    5 and  name HN   )(resid    5 and  name HG*  ) 4.5 2.7 0.5
assign (resid    5 and  name HN   )(resid    5 and  name HB2  ) 4.5 2.7 0.5
assign (resid    5 and  name HN   )(resid    5 and  name HB1  ) 4.5 2.7 0.5
assign (resid    6 and  name HA   )(resid    6 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HA   )(resid    8 and  name HB*  ) 2.4 0.6 0.3
assign (resid    8 and  name HA   )(resid    8 and  name HN   ) 2.8 1.0 0.5
assign (resid    8 and  name HB*  )(resid    8 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HA   )(resid    8 and  name HD*  ) 4.5 2.7 0.5
assign (resid    8 and  name HA   )(resid    8 and  name HE*  ) 4.5 2.7 0.5
assign (resid    8 and  name HN   )(resid    8 and  name HD*  ) 4.5 2.7 0.5
assign (resid    8 and  name HN   )(resid    8 and  name HE*  ) 4.5 2.7 0.5
assign (resid    8 and  name HB*  )(resid    8 and  name HD*  ) 4.5 2.7 0.5
assign (resid    8 and  name HB*  )(resid    8 and  name HE*  ) 4.5 2.7 0.5
assign (resid    9 and  name HB2  )(resid    9 and  name HA   ) 2.4 0.6 0.3
assign (resid    9 and  name HB1  )(resid    9 and  name HA   ) 2.4 0.6 0.3
assign (resid    9 and  name HA   )(resid    9 and  name HG*  ) 2.8 1.0 0.5
assign (resid    9 and  name HA   )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    9 and  name HB2  )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    9 and  name HB1  )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    9 and  name HN   )(resid    9 and  name HG*  ) 4.5 2.7 0.5
assign (resid    10 and  name HA   )(resid    10 and  name HN   ) 2.8 1.0 0.5
assign (resid    10 and  name HB2  )(resid    10 and  name HA   ) 2.4 0.6 0.3
assign (resid    10 and  name HB2  )(resid    10 and  name HN   ) 4.5 2.7 0.5
assign (resid    11 and  name HA   )(resid    11 and  name HN   ) 2.8 1.0 0.5
assign (resid    11 and  name HB2  )(resid    11 and  name HN   ) 4.5 2.7 0.5
assign (resid    11 and  name HB1  )(resid    11 and  name HN   ) 4.5 2.7 0.5
assign (resid    12 and  name HA   )(resid    12 and  name HN   ) 2.4 0.6 0.3
assign (resid    14 and  name HA   )(resid    14 and  name HG*  ) 2.4 0.6 0.3
assign (resid    14 and  name HA   )(resid    14 and  name HB2  ) 2.4 0.6 0.3
assign (resid    14 and  name HA   )(resid    14 and  name HB1  ) 2.4 0.6 0.3
assign (resid    15 and  name HA   )(resid    15 and  name HB2  ) 4.5 2.7 0.5
assign (resid    15 and  name HA   )(resid    15 and  name HB1  ) 4.5 2.7 0.5
assign (resid    15 and  name HA   )(resid    15 and  name HN   ) 4.5 2.7 0.5
assign (resid    15 and  name HB2  )(resid    15 and  name HN   ) 4.5 2.7 0.5
assign (resid    15 and  name HB1  )(resid    15 and  name HN   ) 4.5 2.7 0.5
assign (resid    15 and  name HB2  )(resid    15 and  name H2   ) 4.5 2.7 0.5
assign (resid    15 and  name HB1  )(resid    15 and  name H2   ) 4.5 2.7 0.5
assign (resid    15 and  name HA   )(resid    15 and  name H2   ) 4.5 2.7 0.5
assign (resid    15 and  name H2   )(resid    15 and  name HN   ) 4.5 2.7 0.5
assign (resid    2 and  name HA   )(resid    3 and  name HN   ) 2.8 1.0 0.5
assign (resid    3 and  name HA   )(resid    4 and  name HN   ) 2.8 1.0 0.5
assign (resid    4 and  name HB*  )(resid    5 and  name HN   ) 4.5 2.7 0.5
assign (resid    4 and  name HD2* )(resid    5 and  name HN   ) 4.5 2.7 0.5
assign (resid    4 and  name HD1* )(resid    5 and  name HN   ) 4.5 2.7 0.5
assign (resid    6 and  name HA   )(resid    7 and  name HN   ) 2.8 1.0 0.5
assign (resid    7 and  name HA   )(resid    8 and  name HN   ) 2.8 1.0 0.5
assign (resid    8 and  name HE*  )(resid    4 and  name HD2* ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid    4 and  name HD1* ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid    4 and  name HD2* ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid    4 and  name HD1* ) 4.5 2.7 0.5
assign (resid    8 and  name HA   )(resid    9 and  name HN   ) 2.8 1.0 0.5
assign (resid    8 and  name HB*  )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid    9 and  name HN   ) 4.5 2.7 0.5 
assign (resid    8 and  name HD*  )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HN   )(resid    7 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 4.5 2.7 0.5
assign (resid    8 and  name HB*  )(resid    11 and  name HN  ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid    11 and  name HN  ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid    11 and  name HN  ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid   12 and  name HE*  ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid   12 and  name HE*  ) 4.5 2.7 0.5
assign (resid    9 and  name HA   )(resid   8 and  name HD*   ) 4.5 2.7 0.5
assign (resid    9 and  name HA   )(resid   10 and  name HN   ) 2.8 1.0 0.5
assign (resid    9 and  name HB1  )(resid   10 and  name HN   ) 4.5 2.7 0.5
assign (resid    9 and  name HG*  )(resid   10 and  name HN   ) 4.5 2.7 0.5
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 4.5 2.7 0.5
assign (resid    13 and  name HA   )(resid   14 and  name HN   ) 2.8 1.0 0.5
assign (resid    13 and  name HN   )(resid   14 and  name HN   ) 4.5 2.7 0.5
assign (resid    14 and  name HA   )(resid   15 and  name HN   ) 4.5 2.7 0.5
assign (resid    14 and  name HA   )(resid   15 and  name H2   ) 4.5 2.7 0.5
assign (resid    14 and  name HA   )(resid   15 and  name HD22 ) 4.5 2.7 0.5
assign (resid    9 and  name HG*  )(resid   8 and  name HE*  ) 4.5 2.7 0.5
assign (resid    9 and  name HG*  )(resid   8 and  name HD*  ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid   10 and  name HA   ) 4.5 2.7 0.5

assign (resid    8 and  name HN  )(resid   6 and  name HB1   ) 4.5 2.7 0.5
assign (resid    8 and  name HN  )(resid   6 and  name HB2   ) 4.5 2.7 0.5
assign (resid    8 and  name HN  )(resid   7 and  name HB1   ) 4.5 2.7 0.5
assign (resid    8 and  name HN  )(resid   7 and  name HB2   ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid  12 and  name HG1   ) 4.5 2.7 0.5
assign (resid    8 and  name HD*  )(resid  12 and  name HG2   ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid  12 and  name HG1   ) 4.5 2.7 0.5
assign (resid    8 and  name HE*  )(resid  12 and  name HG2   ) 4.5 2.7 0.5

set message=on echo=on end


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    MET   1          1H        MET   1  19.943  12.483   1.872
    2   2H    MET   1          3H        MET   1  20.196  11.613   0.534
    3   3H    MET   1          2H        MET   1  21.257  12.892   0.830
    4    HA   MET   1           HA       MET   1  19.505  14.490   0.343
    5   1HB   MET   1          2HB       MET   1  19.661  12.145  -1.664
    6   2HB   MET   1          1HB       MET   1  18.761  13.648  -2.035
    7   1HG   MET   1          2HG       MET   1  20.921  13.761  -3.081
    8   2HG   MET   1          1HG       MET   1  20.755  15.033  -1.848
    9   1HE   MET   1          2HE       MET   1  22.434  11.763  -3.052
   10   2HE   MET   1          1HE       MET   1  23.480  11.245  -1.694
   11   3HE   MET   1          3HE       MET   1  21.703  11.108  -1.545
   12    H    GLU   2           HN       GLU   2  17.772  11.504  -0.680
   13    HA   GLU   2           HA       GLU   2  15.781  11.688   1.337
   14   1HB   GLU   2          2HB       GLU   2  14.958  13.570  -0.164
   15   2HB   GLU   2          1HB       GLU   2  14.728  12.368  -1.468
   16   1HG   GLU   2          2HG       GLU   2  13.105  11.099   0.067
   17   2HG   GLU   2          1HG       GLU   2  13.386  12.339   1.344
   18    H    GLU   3           HN       GLU   3  17.378   9.754   1.168
   19    HA   GLU   3           HA       GLU   3  16.553   7.652  -0.673
   20   1HB   GLU   3          2HB       GLU   3  18.509   6.437   0.462
   21   2HB   GLU   3          1HB       GLU   3  18.843   7.813  -0.626
   22   1HG   GLU   3          2HG       GLU   3  18.825   8.092   2.450
   23   2HG   GLU   3          1HG       GLU   3  20.284   7.742   1.458
   24    H    LEU   4           HN       LEU   4  14.380   7.901   0.327
   25    HA   LEU   4           HA       LEU   4  13.910   6.323   2.736
   26   1HB   LEU   4          2HB2      LEU   4  12.532   8.505   1.161
   27   2HB   LEU   4          1HB1      LEU   4  11.422   7.347   1.942
   28    HG   LEU   4           HG       LEU   4  11.726   9.256   3.306
   29   1HD1  LEU   4          3HD1      LEU   4  11.264   7.095   4.404
   30   2HD1  LEU   4          2HD1      LEU   4  13.023   6.726   4.543
   31   3HD1  LEU   4          1HD1      LEU   4  12.337   8.090   5.456
   32   1HD2  LEU   4          3HD2      LEU   4  14.067   9.927   2.762
   33   2HD2  LEU   4          2HD2      LEU   4  13.753   9.811   4.537
   34   3HD2  LEU   4          1HD2      LEU   4  14.679   8.505   3.711
   35    H    GLN   5           HN       GLN   5  12.167   4.911   2.868
   36    HA   GLN   5           HA       GLN   5  11.437   3.399   0.411
   37   1HB   GLN   5          2HB       GLN   5  11.665   1.264   1.547
   38   2HB   GLN   5          1HB       GLN   5  13.226   2.131   1.489
   39   1HG   GLN   5          2HG       GLN   5  11.431   2.047   4.032
   40   2HG   GLN   5          1HG       GLN   5  12.733   0.879   3.662
   41   1HE2  GLN   5          2HE2      GLN   5  13.780   4.269   5.461
   42   2HE2  GLN   5          1HE2      GLN   5  12.146   3.643   5.434
   43    H    ASP   6           HN       ASP   6  10.428   4.694   3.530
   44    HA   ASP   6           HA       ASP   6   7.664   3.813   3.146
   45   1HB   ASP   6          2HB       ASP   6   7.761   4.176   5.801
   46   2HB   ASP   6          1HB       ASP   6   8.465   2.701   5.071
   47    H    ASP   7           HN       ASP   7   6.219   5.362   4.647
   48    HA   ASP   7           HA       ASP   7   6.328   8.040   3.577
   49   1HB   ASP   7          2HB       ASP   7   3.839   7.829   4.493
   50   2HB   ASP   7          1HB       ASP   7   4.355   6.980   3.006
   51    H    TYR   8           HN       TYR   8   8.211   7.504   5.548
   52    HA   TYR   8           HA       TYR   8   7.924   7.961   8.124
   53   1HB   TYR   8          2HB       TYR   8  10.175   8.071   8.209
   54   2HB   TYR   8          1HB       TYR   8   9.977   7.499   6.526
   55    HD1  TYR   8           HD1      TYR   8   9.707   9.541   4.709
   56    HD2  TYR   8           HD2      TYR   8  11.544   9.823   8.573
   57    HE1  TYR   8           HE1      TYR   8  10.867  11.566   4.015
   58    HE2  TYR   8           HE2      TYR   8  12.718  11.845   7.875
   59    HH   TYR   8           HH       TYR   8  12.306  13.757   6.213
   60    H    GLU   9           HN       GLU   9   8.350  10.719   6.155
   61    HA   GLU   9           HA       GLU   9   8.636  12.840   6.457
   62   1HB   GLU   9          2HB       GLU   9   5.792  12.572   6.837
   63   2HB   GLU   9          1HB       GLU   9   6.619  14.145   6.537
   64   1HG   GLU   9          2HG       GLU   9   7.833  13.063   4.540
   65   2HG   GLU   9          1HG       GLU   9   6.795  11.612   4.744
   66    H    ASP  10           HN       ASP  10  10.239  12.559   7.815
   67    HA   ASP  10           HA       ASP  10  11.685  13.310   9.102
   68   1HB   ASP  10          2HB       ASP  10   9.877  15.504   9.736
   69   2HB   ASP  10          1HB       ASP  10  11.585  15.440  10.315
   70    H    MET  11           HN       MET  11   9.540  11.398  10.175
   71    HA   MET  11           HA       MET  11  11.122  10.838  12.629
   72   1HB   MET  11          2HB       MET  11   9.096   9.988  13.814
   73   2HB   MET  11          1HB       MET  11   9.211  11.757  13.624
   74   1HG   MET  11          2HG       MET  11   7.590  10.272  11.522
   75   2HG   MET  11          1HG       MET  11   6.942  10.329  13.177
   76   1HE   MET  11          2HE       MET  11   5.795  11.423  10.395
   77   2HE   MET  11          1HE       MET  11   4.873  11.334  11.936
   78   3HE   MET  11          3HE       MET  11   4.906  12.863  10.981
   79    H    MET  12           HN       MET  12  12.415   9.212  11.814
   80    HA   MET  12           HA       MET  12  11.385   7.159  10.134
   81   1HB   MET  12          2HB       MET  12  14.140   7.576  11.391
   82   2HB   MET  12          1HB       MET  12  13.736   6.308  10.183
   83   1HG   MET  12          2HG       MET  12  13.080   8.042   8.530
   84   2HG   MET  12          1HG       MET  12  13.540   9.339   9.683
   85   1HE   MET  12          3HE       MET  12  14.412   9.018   6.726
   86   2HE   MET  12          2HE       MET  12  14.916  10.382   7.783
   87   3HE   MET  12          1HE       MET  12  16.137   9.499   6.806
   88    H    GLU  13           HN       GLU  13   9.700   6.334  11.751
   89    HA   GLU  13           HA       GLU  13  10.853   4.227  13.507
   90   1HB   GLU  13          2HB       GLU  13   9.811   6.195  14.772
   91   2HB   GLU  13          1HB       GLU  13   8.265   5.816  13.974
   92   1HG   GLU  13          2HG       GLU  13   8.558   3.376  15.079
   93   2HG   GLU  13          1HG       GLU  13   9.831   4.169  16.074
   94    H    GLU  14           HN       GLU  14   9.963   2.190  13.352
   95    HA   GLU  14           HA       GLU  14   7.505   1.707  11.867
   96   1HB   GLU  14          2HB       GLU  14   9.772   1.503  10.364
   97   2HB   GLU  14          1HB       GLU  14   9.345  -0.184  10.817
   98   1HG   GLU  14          2HG       GLU  14   7.387   1.920   9.658
   99   2HG   GLU  14          1HG       GLU  14   8.186   0.620   8.705
  100    H    ASN  15           H        ASN  15   6.430   0.129  12.517
  101    HA   ASN  15           HA       ASN  15   7.310  -1.556  14.825
  102   1HB   ASN  15          2HB       ASN  15   4.581  -0.232  14.227
  103   2HB   ASN  15          1HB       ASN  15   4.848  -1.497  15.489
  104   1HD2  ASN  15          2HD2      ASN  15   6.181   2.373  16.187
  105   2HD2  ASN  15          1HD2      ASN  15   5.865   1.875  14.572
  106   1HN   NH2  15          1HN       ASN  15   5.777  -1.388  11.582
  107   2HN   NH2  15          2HN       ASN  15   5.607  -3.064  11.440
   
  No H/Q in entry =         107
  Start of MODEL    2
    1   1H    MET   1          1H        MET   1  15.730   7.971   8.049
    2   2H    MET   1          3H        MET   1  14.387   9.039   8.342
    3   3H    MET   1          2H        MET   1  14.230   7.405   7.886
    4    HA   MET   1           HA       MET   1  13.727   8.646   5.972
    5   1HB   MET   1          2HB       MET   1  14.835  10.761   6.978
    6   2HB   MET   1          1HB       MET   1  16.378  10.195   6.290
    7   1HG   MET   1          2HG       MET   1  15.295  11.920   4.890
    8   2HG   MET   1          1HG       MET   1  15.358  10.385   3.978
    9   1HE   MET   1          3HE       MET   1  13.755  11.378   2.286
   10   2HE   MET   1          2HE       MET   1  12.154  12.107   2.655
   11   3HE   MET   1          1HE       MET   1  13.638  12.914   3.225
   12    H    GLU   2           HN       GLU   2  14.472   6.132   5.984
   13    HA   GLU   2           HA       GLU   2  16.770   5.530   4.336
   14   1HB   GLU   2          2HB       GLU   2  14.714   3.804   5.851
   15   2HB   GLU   2          1HB       GLU   2  16.282   3.251   5.175
   16   1HG   GLU   2          2HG       GLU   2  16.437   3.435   7.589
   17   2HG   GLU   2          1HG       GLU   2  17.534   4.635   6.824
   18    H    GLU   3           HN       GLU   3  15.325   2.954   3.450
   19    HA   GLU   3           HA       GLU   3  14.507   3.743   0.869
   20   1HB   GLU   3          2HB       GLU   3  14.157   1.283   0.540
   21   2HB   GLU   3          1HB       GLU   3  15.777   1.763   1.128
   22   1HG   GLU   3          2HG       GLU   3  13.622   0.719   3.082
   23   2HG   GLU   3          1HG       GLU   3  14.726  -0.364   2.177
   24    H    LEU   4           HN       LEU   4  12.745   5.116   0.990
   25    HA   LEU   4           HA       LEU   4  10.267   4.361   2.208
   26   1HB   LEU   4          2HB       LEU   4  10.796   6.756   0.375
   27   2HB   LEU   4          1HB       LEU   4   9.455   6.554   1.555
   28    HG   LEU   4           HG       LEU   4  12.403   7.084   2.102
   29   1HD1  LEU   4          3HD1      LEU   4  10.786   8.976   1.593
   30   2HD1  LEU   4          2HD1      LEU   4   9.737   8.419   2.933
   31   3HD1  LEU   4          1HD1      LEU   4  11.386   9.045   3.283
   32   1HD2  LEU   4          2HD2      LEU   4  10.263   6.190   4.153
   33   2HD2  LEU   4          1HD2      LEU   4  11.749   5.274   3.735
   34   3HD2  LEU   4          3HD2      LEU   4  11.902   6.845   4.545
   35    H    GLN   5           HN       GLN   5   8.229   4.710   1.380
   36    HA   GLN   5           HA       GLN   5   7.644   3.887  -1.383
   37   1HB   GLN   5          2HB       GLN   5   5.740   2.455  -0.377
   38   2HB   GLN   5          1HB       GLN   5   7.396   1.799  -0.279
   39   1HG   GLN   5          2HG       GLN   5   7.624   2.225   2.071
   40   2HG   GLN   5          1HG       GLN   5   6.208   3.320   2.126
   41   1HE2  GLN   5          2HE2      GLN   5   4.077   0.727   3.026
   42   2HE2  GLN   5          1HE2      GLN   5   4.461   2.444   3.049
   43    H    ASP   6           HN       ASP   6   6.417   5.350   1.722
   44    HA   ASP   6           HA       ASP   6   4.536   7.041   0.265
   45   1HB   ASP   6          2HB       ASP   6   3.408   6.880   2.687
   46   2HB   ASP   6          1HB       ASP   6   3.306   5.497   1.568
   47    H    ASP   7           HN       ASP   7   3.905   9.000   1.416
   48    HA   ASP   7           HA       ASP   7   5.976  10.835   1.885
   49   1HB   ASP   7          2HB       ASP   7   2.998  11.419   2.354
   50   2HB   ASP   7          1HB       ASP   7   4.250  12.387   1.498
   51    H    TYR   8           HN       TYR   8   6.062   8.918   4.030
   52    HA   TYR   8           HA       TYR   8   4.789   9.715   6.412
   53   1HB   TYR   8          2HB       TYR   8   5.630   7.805   7.296
   54   2HB   TYR   8          1HB       TYR   8   5.880   7.415   5.560
   55    HD1  TYR   8           HD2      TYR   8   8.263   8.460   4.608
   56    HD2  TYR   8           HD1      TYR   8   7.378   7.410   8.672
   57    HE1  TYR   8           HE2      TYR   8  10.625   8.389   5.143
   58    HE2  TYR   8           HE1      TYR   8   9.776   7.298   9.178
   59    HH   TYR   8           HH       TYR   8  11.957   8.025   8.312
   60    H    GLU   9           HN       GLU   9   7.975  10.350   5.491
   61    HA   GLU   9           HA       GLU   9   9.784  11.159   6.284
   62   1HB   GLU   9          2HB       GLU   9   8.249  13.472   5.517
   63   2HB   GLU   9          1HB       GLU   9  10.034  13.501   5.754
   64   1HG   GLU   9          2HG       GLU   9  10.309  11.557   4.191
   65   2HG   GLU   9          1HG       GLU   9   8.544  11.442   3.949
   66    H    ASP  10           HN       ASP  10   9.781  10.044   8.121
   67    HA   ASP  10           HA       ASP  10  10.313   9.556  10.065
   68   1HB   ASP  10          2HB       ASP  10  11.912  11.997   9.901
   69   2HB   ASP  10          1HB       ASP  10  12.003  10.954  11.370
   70    H    MET  11           HN       MET  11   7.862  10.069   9.886
   71    HA   MET  11           HA       MET  11   7.033  10.171  12.657
   72   1HB   MET  11          2HB       MET  11   6.650  12.502  11.754
   73   2HB   MET  11          1HB       MET  11   5.738  11.815  10.380
   74   1HG   MET  11          2HG       MET  11   4.013  10.911  12.031
   75   2HG   MET  11          1HG       MET  11   5.008  11.521  13.377
   76   1HE   MET  11          3HE       MET  11   2.708  12.190  10.385
   77   2HE   MET  11          2HE       MET  11   2.582  13.977  10.243
   78   3HE   MET  11          1HE       MET  11   4.111  13.148   9.808
   79    H    MET  12           HN       MET  12   5.706   8.353  12.935
   80    HA   MET  12           HA       MET  12   4.588   7.053  10.555
   81   1HB   MET  12          2HB       MET  12   6.017   5.676  12.882
   82   2HB   MET  12          1HB       MET  12   5.088   4.817  11.600
   83   1HG   MET  12          2HG       MET  12   6.674   5.844   9.870
   84   2HG   MET  12          1HG       MET  12   7.666   6.459  11.219
   85   1HE   MET  12          2HE       MET  12   8.606   4.766   8.817
   86   2HE   MET  12          1HE       MET  12   9.693   5.313  10.142
   87   3HE   MET  12          3HE       MET  12   9.742   3.611   9.587
   88    H    GLU  13           HN       GLU  13   4.322   7.024  14.137
   89    HA   GLU  13           HA       GLU  13   1.377   7.190  13.901
   90   1HB   GLU  13          2HB       GLU  13   1.927   4.785  13.865
   91   2HB   GLU  13          1HB       GLU  13   2.892   4.931  15.353
   92   1HG   GLU  13          2HG       GLU  13  -0.090   5.750  15.414
   93   2HG   GLU  13          1HG       GLU  13   0.337   4.010  15.317
   94    H    GLU  14           HN       GLU  14   3.815   6.636  16.219
   95    HA   GLU  14           HA       GLU  14   4.377   7.291  18.219
   96   1HB   GLU  14          2HB       GLU  14   4.452   9.830  16.779
   97   2HB   GLU  14          1HB       GLU  14   5.186   9.604  18.402
   98   1HG   GLU  14          2HG       GLU  14   7.000   9.147  16.917
   99   2HG   GLU  14          1HG       GLU  14   6.400   7.523  17.424
  100    H    ASN  15           HN       ASN  15   1.976   6.558  18.821
  101    HA   ASN  15           HA       ASN  15   0.189   8.284  19.981
  102   1HB   ASN  15          2HB       ASN  15  -0.434   6.390  21.568
  103   2HB   ASN  15          1HB       ASN  15  -0.359   5.999  19.823
  104   1HD2  ASN  15          2HD2      ASN  15   1.899   3.405  20.254
  105   2HD2  ASN  15          1HD2      ASN  15   0.698   4.197  19.294
  106   1HN   NH2  15          1HN       ASN  15   2.843   6.906  21.980
  107   2HN   NH2  15          2HN       ASN  15   2.915   8.312  23.017
   
  No H/Q in entry =         107
  Start of MODEL    3
    1   1H    MET   1          1H        MET   1   9.517  -2.474   0.734
    2   2H    MET   1          2H        MET   1  10.804  -2.774   1.778
    3   3H    MET   1          3H        MET   1   9.367  -2.134   2.409
    4    HA   MET   1           HA       MET   1  10.694  -0.289   2.378
    5   1HB   MET   1          1HB       MET   1  11.724  -1.215  -0.376
    6   2HB   MET   1          2HB       MET   1  12.235   0.295   0.449
    7   1HG   MET   1          1HG       MET   1  13.097  -1.076   2.394
    8   2HG   MET   1          2HG       MET   1  12.729  -2.573   1.470
    9   1HE   MET   1          1HE       MET   1  15.094  -3.387   1.839
   10   2HE   MET   1          2HE       MET   1  16.577  -2.452   1.467
   11   3HE   MET   1          3HE       MET   1  15.472  -1.884   2.758
   12    H    GLU   2           H        GLU   2   8.073  -1.215   0.878
   13    HA   GLU   2           HA       GLU   2   7.368   1.040  -0.767
   14   1HB   GLU   2          1HB       GLU   2   5.953  -1.627  -0.144
   15   2HB   GLU   2          2HB       GLU   2   5.625  -0.503  -1.506
   16   1HG   GLU   2          1HG       GLU   2   6.794  -2.475  -2.357
   17   2HG   GLU   2          2HG       GLU   2   7.956  -1.101  -2.438
   18    H    GLU   3           H        GLU   3   7.427   0.700   2.498
   19    HA   GLU   3           HA       GLU   3   4.708   1.351   3.216
   20   1HB   GLU   3          1HB       GLU   3   7.018   1.304   5.217
   21   2HB   GLU   3          2HB       GLU   3   5.319   0.760   5.381
   22   1HG   GLU   3          1HG       GLU   3   6.668  -1.204   5.500
   23   2HG   GLU   3          2HG       GLU   3   6.002  -1.255   3.835
   24    H    LEU   4           H        LEU   4   7.471   3.067   2.305
   25    HA   LEU   4           HA       LEU   4   6.976   5.480   3.824
   26   1HB   LEU   4          1HB       LEU   4   9.204   4.140   3.418
   27   2HB   LEU   4          2HB       LEU   4   9.200   4.868   1.798
   28    HG   LEU   4           HG       LEU   4  10.663   6.122   3.190
   29   1HD1  LEU   4          1HD1      LEU   4   9.032   7.528   1.767
   30   2HD1  LEU   4          2HD1      LEU   4   8.126   7.863   3.291
   31   3HD1  LEU   4          3HD1      LEU   4   9.834   8.388   3.133
   32   1HD2  LEU   4          1HD2      LEU   4   9.720   5.309   5.419
   33   2HD2  LEU   4          2HD2      LEU   4  10.169   7.054   5.385
   34   3HD2  LEU   4          3HD2      LEU   4   8.443   6.580   5.274
   35    H    GLN   5           H        GLN   5   5.585   6.963   3.014
   36    HA   GLN   5           HA       GLN   5   5.659   7.666   0.157
   37   1HB   GLN   5          1HB       GLN   5   3.275   7.994   0.035
   38   2HB   GLN   5          2HB       GLN   5   3.612   6.290   0.472
   39   1HG   GLN   5          1HG       GLN   5   2.977   6.727   2.854
   40   2HG   GLN   5          2HG       GLN   5   2.696   8.476   2.496
   41   1HE2  GLN   5          1HE2      GLN   5  -0.420   7.954   0.894
   42   2HE2  GLN   5          2HE2      GLN   5   0.860   9.097   1.200
   43    H    ASP   6           H        ASP   6   4.732   9.909  -0.133
   44    HA   ASP   6           HA       ASP   6   6.118  11.869   0.827
   45   1HB   ASP   6          1HB       ASP   6   3.167  11.917  -0.042
   46   2HB   ASP   6          2HB       ASP   6   4.372  13.248  -0.264
   47    H    ASP   7           H        ASP   7   2.923  11.278   2.036
   48    HA   ASP   7           HA       ASP   7   2.445  13.317   3.780
   49   1HB   ASP   7          1HB       ASP   7   1.260  10.491   4.037
   50   2HB   ASP   7          2HB       ASP   7   0.460  12.082   4.326
   51    H    TYR   8           H        TYR   8   5.057  12.344   4.655
   52    HA   TYR   8           HA       TYR   8   4.453  12.074   7.540
   53   1HB   TYR   8          1HB       TYR   8   5.144  10.050   7.991
   54   2HB   TYR   8          2HB       TYR   8   4.907   9.692   6.251
   55    HD1  TYR   8           HD1      TYR   8   7.166  10.051   4.689
   56    HD2  TYR   8           HD2      TYR   8   7.043   9.749   8.959
   57    HE1  TYR   8           HE1      TYR   8   9.568   9.632   4.769
   58    HE2  TYR   8           HE2      TYR   8   9.444   9.298   9.019
   59    HH   TYR   8           HH       TYR   8  11.375   9.206   7.810
   60    H    GLU   9           H        GLU   9   7.318  12.000   5.703
   61    HA   GLU   9           HA       GLU   9   9.324  12.601   5.955
   62   1HB   GLU   9          1HB       GLU   9   8.136  15.126   5.200
   63   2HB   GLU   9          2HB       GLU   9   9.904  14.820   5.185
   64   1HG   GLU   9          1HG       GLU   9   9.386  12.620   3.866
   65   2HG   GLU   9          2HG       GLU   9   7.737  13.284   3.613
   66    H    ASP  10           H        ASP  10   8.593  12.067   8.495
   67    HA   ASP  10           HA       ASP  10  10.891  13.063   9.836
   68   1HB   ASP  10          1HB       ASP  10   9.290  14.978  10.264
   69   2HB   ASP  10          2HB       ASP  10   8.045  13.833  10.857
   70    H    MET  11           H        MET  11   7.825  11.644  11.050
   71    HA   MET  11           HA       MET  11   9.126   9.058  11.507
   72   1HB   MET  11          1HB       MET  11   9.611  10.692  13.500
   73   2HB   MET  11          2HB       MET  11   7.886  10.650  13.848
   74   1HG   MET  11          1HG       MET  11   8.578   7.872  13.758
   75   2HG   MET  11          2HG       MET  11  10.087   8.638  14.297
   76   1HE   MET  11          1HE       MET  11   6.454   7.529  14.995
   77   2HE   MET  11          2HE       MET  11   5.924   8.474  16.409
   78   3HE   MET  11          3HE       MET  11   6.160   9.291  14.839
   79    H    MET  12           H        MET  12   7.558   7.368  12.126
   80    HA   MET  12           HA       MET  12   4.839   7.745  12.384
   81   1HB   MET  12          1HB       MET  12   4.042   6.656  10.238
   82   2HB   MET  12          2HB       MET  12   4.648   8.317  10.075
   83   1HG   MET  12          1HG       MET  12   5.602   7.404   8.219
   84   2HG   MET  12          2HG       MET  12   6.952   7.231   9.361
   85   1HE   MET  12          1HE       MET  12   8.086   5.870   7.758
   86   2HE   MET  12          2HE       MET  12   7.426   4.444   6.882
   87   3HE   MET  12          3HE       MET  12   6.706   6.067   6.629
   88    H    GLU  13           H        GLU  13   3.974   5.966  13.262
   89    HA   GLU  13           HA       GLU  13   5.758   3.815  14.061
   90   1HB   GLU  13          1HB       GLU  13   3.871   3.335  15.690
   91   2HB   GLU  13          2HB       GLU  13   4.692   4.914  15.837
   92   1HG   GLU  13          1HG       GLU  13   2.010   4.666  14.328
   93   2HG   GLU  13          2HG       GLU  13   2.129   4.951  16.101
   94    H    GLU  14           H        GLU  14   5.786   2.915  11.779
   95    HA   GLU  14           HA       GLU  14   3.516   1.391  10.884
   96   1HB   GLU  14          1HB       GLU  14   5.741   2.403   9.653
   97   2HB   GLU  14          2HB       GLU  14   5.781   0.631   9.404
   98   1HG   GLU  14          1HG       GLU  14   3.285   2.405   8.933
   99   2HG   GLU  14          2HG       GLU  14   4.436   1.888   7.647
  100    H    ASN  15           H        ASN  15   3.051  -0.556  10.754
  101    HA   ASN  15           HA       ASN  15   4.382  -2.644  12.422
  102   1HB   ASN  15          1HB       ASN  15   1.418  -2.158  11.674
  103   2HB   ASN  15          2HB       ASN  15   2.030  -3.677  12.432
  104   1HD2  ASN  15          1HD2      ASN  15   1.909  -0.302  14.793
  105   2HD2  ASN  15          2HD2      ASN  15   2.208  -0.074  13.094
  106   1HN   NH2  15          1HN       NH2  15   2.970  -1.748   9.218
  107   2HN   NH2  15          2HN       NH2  15   3.553  -3.131   8.435
   
  No H/Q in entry =         107
  Start of MODEL    4
    1   1H    MET   1          1H        MET   1  14.335   4.954  -2.836
    2   2H    MET   1          2H        MET   1  14.792   5.813  -4.244
    3   3H    MET   1          3H        MET   1  13.565   6.298  -3.164
    4    HA   MET   1           HA       MET   1  12.421   5.430  -5.065
    5   1HB   MET   1          1HB       MET   1  14.101   2.849  -4.737
    6   2HB   MET   1          2HB       MET   1  12.908   3.199  -6.027
    7   1HG   MET   1          1HG       MET   1  15.707   4.404  -5.639
    8   2HG   MET   1          2HG       MET   1  15.071   3.441  -6.994
    9   1HE   MET   1          1HE       MET   1  16.128   5.013  -8.645
   10   2HE   MET   1          2HE       MET   1  15.951   6.795  -8.659
   11   3HE   MET   1          3HE       MET   1  16.791   5.993  -7.291
   12    H    GLU   2           H        GLU   2  11.633   5.848  -2.568
   13    HA   GLU   2           HA       GLU   2  10.647   3.686  -1.098
   14   1HB   GLU   2          1HB       GLU   2  10.332   6.741  -0.983
   15   2HB   GLU   2          2HB       GLU   2   9.929   5.609   0.347
   16   1HG   GLU   2          1HG       GLU   2  12.068   6.775   0.769
   17   2HG   GLU   2          2HG       GLU   2  12.350   5.006   0.606
   18    H    GLU   3           H        GLU   3   8.804   2.529  -1.632
   19    HA   GLU   3           HA       GLU   3   6.579   3.784  -3.041
   20   1HB   GLU   3          1HB       GLU   3   7.490   1.646  -3.813
   21   2HB   GLU   3          2HB       GLU   3   7.063   0.869  -2.257
   22   1HG   GLU   3          1HG       GLU   3   4.641   1.142  -2.725
   23   2HG   GLU   3          2HG       GLU   3   4.984   2.224  -4.130
   24    H    LEU   4           H        LEU   4   5.223   4.964  -1.840
   25    HA   LEU   4           HA       LEU   4   4.116   3.896   0.697
   26   1HB   LEU   4          1HB       LEU   4   4.702   6.823  -0.078
   27   2HB   LEU   4          2HB       LEU   4   3.853   6.306   1.420
   28    HG   LEU   4           HG       LEU   4   6.769   5.651   0.750
   29   1HD1  LEU   4          1HD1      LEU   4   6.249   8.089   1.163
   30   2HD1  LEU   4          2HD1      LEU   4   5.412   7.637   2.687
   31   3HD1  LEU   4          3HD1      LEU   4   7.194   7.383   2.522
   32   1HD2  LEU   4          1HD2      LEU   4   5.071   5.223   3.313
   33   2HD2  LEU   4          2HD2      LEU   4   5.673   3.909   2.241
   34   3HD2  LEU   4          3HD2      LEU   4   6.837   4.911   3.163
   35    H    GLN   5           H        GLN   5   2.098   5.100   1.232
   36    HA   GLN   5           HA       GLN   5   0.304   5.608  -1.107
   37   1HB   GLN   5          1HB       GLN   5  -1.470   4.167  -0.084
   38   2HB   GLN   5          2HB       GLN   5  -0.013   3.238  -0.539
   39   1HG   GLN   5          1HG       GLN   5   0.786   3.293   1.876
   40   2HG   GLN   5          2HG       GLN   5  -0.733   4.134   2.342
   41   1HE2  GLN   5          1HE2      GLN   5  -1.253   0.595   3.073
   42   2HE2  GLN   5          2HE2      GLN   5  -0.262   1.928   3.659
   43    H    ASP   6           H        ASP   6   1.230   6.018   2.164
   44    HA   ASP   6           HA       ASP   6  -0.693   7.925   3.056
   45   1HB   ASP   6          1HB       ASP   6   0.643   7.284   5.203
   46   2HB   ASP   6          2HB       ASP   6  -0.103   5.891   4.356
   47    H    ASP   7           H        ASP   7   0.451   9.455   4.751
   48    HA   ASP   7           HA       ASP   7   2.384  11.214   3.461
   49   1HB   ASP   7          1HB       ASP   7   0.960  12.912   4.889
   50   2HB   ASP   7          2HB       ASP   7   0.181  12.158   3.463
   51    H    TYR   8           H        TYR   8   2.988   8.842   5.415
   52    HA   TYR   8           HA       TYR   8   3.556   9.844   7.932
   53   1HB   TYR   8          1HB       TYR   8   4.146   7.809   8.539
   54   2HB   TYR   8          2HB       TYR   8   3.444   7.345   6.959
   55    HD1  TYR   8           HD1      TYR   8   5.273   7.260   4.892
   56    HD2  TYR   8           HD2      TYR   8   6.151   7.260   9.066
   57    HE1  TYR   8           HE1      TYR   8   7.561   6.447   4.446
   58    HE2  TYR   8           HE2      TYR   8   8.426   6.412   8.607
   59    HH   TYR   8           HH       TYR   8   9.962   5.926   7.010
   60    H    GLU   9           H        GLU   9   6.023   9.324   5.655
   61    HA   GLU   9           HA       GLU   9   8.153   9.537   5.555
   62   1HB   GLU   9          1HB       GLU   9   7.211  12.229   5.066
   63   2HB   GLU   9          2HB       GLU   9   8.887  11.703   4.684
   64   1HG   GLU   9          1HG       GLU   9   7.924   9.692   3.424
   65   2HG   GLU   9          2HG       GLU   9   6.279  10.376   3.646
   66    H    ASP  10           H        ASP  10   7.792   9.158   8.261
   67    HA   ASP  10           HA       ASP  10  10.440   9.816   9.139
   68   1HB   ASP  10          1HB       ASP  10   9.169  11.877   9.844
   69   2HB   ASP  10          2HB       ASP  10   7.885  10.870  10.582
   70    H    MET  11           H        MET  11   7.588   8.726  10.986
   71    HA   MET  11           HA       MET  11   8.830   6.048  11.313
   72   1HB   MET  11          1HB       MET  11   9.345   7.749  13.199
   73   2HB   MET  11          2HB       MET  11   7.632   7.668  13.639
   74   1HG   MET  11          1HG       MET  11   7.969   5.090  13.937
   75   2HG   MET  11          2HG       MET  11   9.703   5.368  13.572
   76   1HE   MET  11          1HE       MET  11  10.861   4.549  15.511
   77   2HE   MET  11          2HE       MET  11  10.280   4.641  17.204
   78   3HE   MET  11          3HE       MET  11   9.298   3.782  15.960
   79    H    MET  12           H        MET  12   7.351   4.342  11.045
   80    HA   MET  12           HA       MET  12   4.652   4.943  10.405
   81   1HB   MET  12          1HB       MET  12   6.197   2.315  10.465
   82   2HB   MET  12          2HB       MET  12   4.506   2.495   9.879
   83   1HG   MET  12          1HG       MET  12   5.207   4.125   8.164
   84   2HG   MET  12          2HG       MET  12   6.917   3.977   8.663
   85   1HE   MET  12          1HE       MET  12   5.527   3.725   5.857
   86   2HE   MET  12          2HE       MET  12   7.305   3.669   6.103
   87   3HE   MET  12          3HE       MET  12   6.493   2.422   5.101
   88    H    GLU  13           H        GLU  13   6.169   3.676  13.312
   89    HA   GLU  13           HA       GLU  13   3.608   3.654  14.718
   90   1HB   GLU  13          1HB       GLU  13   4.002   1.258  13.931
   91   2HB   GLU  13          2HB       GLU  13   5.573   1.281  14.779
   92   1HG   GLU  13          1HG       GLU  13   4.147   1.818  16.982
   93   2HG   GLU  13          2HG       GLU  13   2.716   1.355  15.982
   94    H    GLU  14           H        GLU  14   3.942   4.848  16.597
   95    HA   GLU  14           HA       GLU  14   6.540   5.780  17.220
   96   1HB   GLU  14          1HB       GLU  14   3.926   6.372  18.442
   97   2HB   GLU  14          2HB       GLU  14   5.439   7.270  18.791
   98   1HG   GLU  14          1HG       GLU  14   5.631   7.955  16.391
   99   2HG   GLU  14          2HG       GLU  14   4.118   7.061  15.992
  100    H    ASN  15           H        ASN  15   7.852   4.208  17.858
  101    HA   ASN  15           HA       ASN  15   7.439   2.921  20.484
  102   1HB   ASN  15          1HB       ASN  15   9.543   2.611  18.248
  103   2HB   ASN  15          2HB       ASN  15   9.658   1.807  19.854
  104   1HD2  ASN  15          1HD2      ASN  15   6.599   0.585  17.322
  105   2HD2  ASN  15          2HD2      ASN  15   7.311   2.126  17.050
  106   1HN   NH2  15          1HN       NH2  15   7.430   5.324  21.291
  107   2HN   NH2  15          2HN       NH2  15   9.005   5.999  21.672
   
  No H/Q in entry =         107
  Start of MODEL    5
    1   1H    MET   1          1H        MET   1   8.369  -1.650  -6.386
    2   2H    MET   1          2H        MET   1   7.533  -2.457  -7.636
    3   3H    MET   1          3H        MET   1   7.782  -0.766  -7.703
    4    HA   MET   1           HA       MET   1   5.762  -0.572  -6.702
    5   1HB   MET   1          1HB       MET   1   4.571  -2.548  -5.696
    6   2HB   MET   1          2HB       MET   1   5.191  -2.916  -7.320
    7   1HG   MET   1          1HG       MET   1   7.152  -4.183  -6.252
    8   2HG   MET   1          2HG       MET   1   6.496  -3.767  -4.643
    9   1HE   MET   1          1HE       MET   1   6.285  -5.928  -7.845
   10   2HE   MET   1          2HE       MET   1   4.691  -6.730  -7.731
   11   3HE   MET   1          3HE       MET   1   4.766  -4.987  -8.113
   12    H    GLU   2           H        GLU   2   4.833  -0.602  -4.172
   13    HA   GLU   2           HA       GLU   2   6.797  -0.792  -2.133
   14   1HB   GLU   2          1HB       GLU   2   6.668   1.712  -3.535
   15   2HB   GLU   2          2HB       GLU   2   5.709   1.992  -2.063
   16   1HG   GLU   2          1HG       GLU   2   8.598   0.849  -2.054
   17   2HG   GLU   2          2HG       GLU   2   8.189   2.591  -1.926
   18    H    GLU   3           H        GLU   3   5.526   0.060  -0.123
   19    HA   GLU   3           HA       GLU   3   2.682  -0.779  -0.245
   20   1HB   GLU   3          1HB       GLU   3   4.775  -1.186   1.968
   21   2HB   GLU   3          2HB       GLU   3   3.021  -1.570   2.144
   22   1HG   GLU   3          1HG       GLU   3   3.203  -3.263   0.289
   23   2HG   GLU   3          2HG       GLU   3   4.975  -2.928   0.168
   24    H    LEU   4           H        LEU   4   4.960   1.630   0.725
   25    HA   LEU   4           HA       LEU   4   3.489   3.122   2.575
   26   1HB   LEU   4          1HB       LEU   4   5.995   2.865   2.142
   27   2HB   LEU   4          2HB       LEU   4   5.816   3.882   0.709
   28    HG   LEU   4           HG       LEU   4   6.812   5.106   2.504
   29   1HD1  LEU   4          1HD1      LEU   4   5.110   6.324   1.048
   30   2HD1  LEU   4          2HD1      LEU   4   3.941   6.191   2.425
   31   3HD1  LEU   4          3HD1      LEU   4   5.439   7.113   2.635
   32   1HD2  LEU   4          1HD2      LEU   4   5.973   3.788   4.445
   33   2HD2  LEU   4          2HD2      LEU   4   5.803   5.560   4.699
   34   3HD2  LEU   4          3HD2      LEU   4   4.351   4.576   4.290
   35    H    GLN   5           H        GLN   5   1.846   4.375   2.347
   36    HA   GLN   5           HA       GLN   5   1.431   6.070  -0.081
   37   1HB   GLN   5          1HB       GLN   5  -0.985   5.437  -0.102
   38   2HB   GLN   5          2HB       GLN   5   0.100   4.033  -0.338
   39   1HG   GLN   5          1HG       GLN   5  -0.192   3.705   2.351
   40   2HG   GLN   5          2HG       GLN   5  -1.652   4.703   2.101
   41   1HE2  GLN   5          1HE2      GLN   5  -1.447   0.843   0.740
   42   2HE2  GLN   5          2HE2      GLN   5  -0.014   1.648   1.351
   43    H    ASP   6           H        ASP   6   1.381   5.578   3.250
   44    HA   ASP   6           HA       ASP   6  -0.182   7.459   4.408
   45   1HB   ASP   6          1HB       ASP   6   2.302   6.111   5.653
   46   2HB   ASP   6          2HB       ASP   6   0.649   6.338   6.348
   47    H    ASP   7           H        ASP   7   0.083   9.353   5.493
   48    HA   ASP   7           HA       ASP   7   1.849  11.330   4.793
   49   1HB   ASP   7          1HB       ASP   7   0.054  11.188   7.304
   50   2HB   ASP   7          2HB       ASP   7   0.482  12.637   6.315
   51    H    TYR   8           H        TYR   8   3.903   9.867   5.441
   52    HA   TYR   8           HA       TYR   8   4.759  10.342   8.242
   53   1HB   TYR   8          1HB       TYR   8   5.925   8.462   8.298
   54   2HB   TYR   8          2HB       TYR   8   4.698   7.994   7.073
   55    HD1  TYR   8           HD1      TYR   8   5.387   8.291   4.544
   56    HD2  TYR   8           HD2      TYR   8   8.129   8.404   7.839
   57    HE1  TYR   8           HE1      TYR   8   7.277   7.919   3.009
   58    HE2  TYR   8           HE2      TYR   8  10.008   8.018   6.288
   59    HH   TYR   8           HH       TYR   8  10.577   8.394   3.934
   60    H    GLU   9           H        GLU   9   6.542  10.436   5.335
   61    HA   GLU   9           HA       GLU   9   8.284  11.377   4.551
   62   1HB   GLU   9          1HB       GLU   9   6.710  13.765   5.011
   63   2HB   GLU   9          2HB       GLU   9   8.184  13.718   3.978
   64   1HG   GLU   9          1HG       GLU   9   7.209  11.730   2.717
   65   2HG   GLU   9          2HG       GLU   9   5.683  11.893   3.648
   66    H    ASP  10           H        ASP  10   9.741  10.398   5.652
   67    HA   ASP  10           HA       ASP  10  11.393   9.915   6.789
   68   1HB   ASP  10          1HB       ASP  10  12.338  12.392   5.565
   69   2HB   ASP  10          2HB       ASP  10  13.448  11.146   6.250
   70    H    MET  11           H        MET  11   9.806  10.143   8.552
   71    HA   MET  11           HA       MET  11  11.380  10.422  10.932
   72   1HB   MET  11          1HB       MET  11   9.777  11.753  12.202
   73   2HB   MET  11          2HB       MET  11  10.426  12.682  10.824
   74   1HG   MET  11          1HG       MET  11   8.271  12.100   9.521
   75   2HG   MET  11          2HG       MET  11   7.619  11.421  11.036
   76   1HE   MET  11          1HE       MET  11   9.515  14.424   9.512
   77   2HE   MET  11          2HE       MET  11   7.911  14.264   8.732
   78   3HE   MET  11          3HE       MET  11   8.298  15.739   9.680
   79    H    MET  12           H        MET  12  11.161   8.407  11.756
   80    HA   MET  12           HA       MET  12   8.579   7.068  11.808
   81   1HB   MET  12          1HB       MET  12  11.108   5.920  10.490
   82   2HB   MET  12          2HB       MET  12   9.758   4.858  11.016
   83   1HG   MET  12          1HG       MET  12   9.489   7.064   8.906
   84   2HG   MET  12          2HG       MET  12   9.743   5.356   8.545
   85   1HE   MET  12          1HE       MET  12   7.765   5.619   6.933
   86   2HE   MET  12          2HE       MET  12   7.943   4.008   7.702
   87   3HE   MET  12          3HE       MET  12   6.312   4.728   7.488
   88    H    GLU  13           H        GLU  13  10.495   8.383  13.702
   89    HA   GLU  13           HA       GLU  13  11.633   6.379  15.360
   90   1HB   GLU  13          1HB       GLU  13  11.234   9.364  15.889
   91   2HB   GLU  13          2HB       GLU  13  12.353   8.244  16.755
   92   1HG   GLU  13          1HG       GLU  13  13.653   9.608  15.212
   93   2HG   GLU  13          2HG       GLU  13  13.636   7.929  14.553
   94    H    GLU  14           H        GLU  14   9.891   4.972  16.064
   95    HA   GLU  14           HA       GLU  14   7.784   6.001  17.785
   96   1HB   GLU  14          1HB       GLU  14   7.363   4.291  16.111
   97   2HB   GLU  14          2HB       GLU  14   8.317   3.177  17.130
   98   1HG   GLU  14          1HG       GLU  14   6.665   3.394  18.991
   99   2HG   GLU  14          2HG       GLU  14   5.831   4.747  18.126
  100    H    ASN  15           H        ASN  15   9.216   7.058  19.233
  101    HA   ASN  15           HA       ASN  15  10.745   5.571  21.181
  102   1HB   ASN  15          1HB       ASN  15   9.764   8.477  21.362
  103   2HB   ASN  15          2HB       ASN  15  11.166   7.733  22.211
  104   1HD2  ASN  15          1HD2      ASN  15  11.617   9.213  18.481
  105   2HD2  ASN  15          2HD2      ASN  15  10.270   9.583  19.510
  106   1HN   NH2  15          1HN       NH2  15   8.443   4.231  21.383
  107   2HN   NH2  15          2HN       NH2  15   7.449   4.750  22.732
   
  No H/Q in entry =         107
  Start of MODEL    6
    1   1H    MET   1          1H        MET   1  13.716   0.790  -1.701
    2   2H    MET   1          2H        MET   1  14.102  -0.621  -0.826
    3   3H    MET   1          3H        MET   1  12.494  -0.308  -1.313
    4    HA   MET   1           HA       MET   1  12.382   0.224   0.889
    5   1HB   MET   1          1HB       MET   1  14.143   1.699   2.060
    6   2HB   MET   1          2HB       MET   1  14.521  -0.008   1.734
    7   1HG   MET   1          1HG       MET   1  15.425   2.179  -0.219
    8   2HG   MET   1          2HG       MET   1  16.316   1.876   1.283
    9   1HE   MET   1          1HE       MET   1  18.023   1.875  -0.861
   10   2HE   MET   1          2HE       MET   1  18.149   0.516  -2.032
   11   3HE   MET   1          3HE       MET   1  16.727   1.612  -2.069
   12    H    GLU   2           H        GLU   2  11.782   1.487  -1.762
   13    HA   GLU   2           HA       GLU   2  11.101   4.251  -1.163
   14   1HB   GLU   2          1HB       GLU   2  11.213   2.479  -3.694
   15   2HB   GLU   2          2HB       GLU   2  10.775   4.227  -3.690
   16   1HG   GLU   2          1HG       GLU   2  13.071   3.904  -4.498
   17   2HG   GLU   2          2HG       GLU   2  13.096   4.816  -2.949
   18    H    GLU   3           H        GLU   3   9.813   1.220  -0.858
   19    HA   GLU   3           HA       GLU   3   7.293   1.110  -1.912
   20   1HB   GLU   3          1HB       GLU   3   8.370  -0.287   0.602
   21   2HB   GLU   3          2HB       GLU   3   6.977  -0.808  -0.397
   22   1HG   GLU   3          1HG       GLU   3   8.708  -2.251  -1.078
   23   2HG   GLU   3          2HG       GLU   3   8.657  -1.024  -2.395
   24    H    LEU   4           H        LEU   4   6.729   3.507  -1.217
   25    HA   LEU   4           HA       LEU   4   5.136   3.560   1.289
   26   1HB   LEU   4          1HB       LEU   4   6.078   5.809  -0.574
   27   2HB   LEU   4          2HB       LEU   4   5.104   6.067   0.916
   28    HG   LEU   4           HG       LEU   4   7.947   4.912   0.829
   29   1HD1  LEU   4          1HD1      LEU   4   7.769   7.330   0.231
   30   2HD1  LEU   4          2HD1      LEU   4   6.765   7.625   1.698
   31   3HD1  LEU   4          3HD1      LEU   4   8.492   7.126   1.877
   32   1HD2  LEU   4          1HD2      LEU   4   6.073   5.604   3.201
   33   2HD2  LEU   4          2HD2      LEU   4   6.724   3.974   2.783
   34   3HD2  LEU   4          3HD2      LEU   4   7.839   5.272   3.340
   35    H    GLN   5           H        GLN   5   3.220   5.124   1.097
   36    HA   GLN   5           HA       GLN   5   1.628   4.903  -1.341
   37   1HB   GLN   5          1HB       GLN   5  -0.232   3.600  -0.320
   38   2HB   GLN   5          2HB       GLN   5   1.277   2.646  -0.297
   39   1HG   GLN   5          1HG       GLN   5   1.650   3.373   2.148
   40   2HG   GLN   5          2HG       GLN   5   0.041   4.174   2.090
   41   1HE2  GLN   5          1HE2      GLN   5  -0.657   1.238   3.888
   42   2HE2  GLN   5          2HE2      GLN   5   0.060   2.853   4.021
   43    H    ASP   6           H        ASP   6   1.841   5.827   2.102
   44    HA   ASP   6           HA       ASP   6  -0.061   7.999   1.879
   45   1HB   ASP   6          1HB       ASP   6   0.203   7.586   4.528
   46   2HB   ASP   6          2HB       ASP   6  -0.720   6.434   3.525
   47    H    ASP   7           H        ASP   7   0.398   9.691   3.643
   48    HA   ASP   7           HA       ASP   7   2.861  11.114   3.144
   49   1HB   ASP   7          1HB       ASP   7   1.254  12.937   4.266
   50   2HB   ASP   7          2HB       ASP   7   1.056  12.428   2.567
   51    H    TYR   8           H        TYR   8   3.397   8.972   4.583
   52    HA   TYR   8           HA       TYR   8   3.217   8.849   7.299
   53   1HB   TYR   8          1HB       TYR   8   4.638   7.028   7.168
   54   2HB   TYR   8          2HB       TYR   8   4.094   7.155   5.460
   55    HD1  TYR   8           HD1      TYR   8   5.650   8.534   3.838
   56    HD2  TYR   8           HD2      TYR   8   6.846   7.171   7.725
   57    HE1  TYR   8           HE1      TYR   8   8.003   8.919   3.268
   58    HE2  TYR   8           HE2      TYR   8   9.198   7.541   7.148
   59    HH   TYR   8           HH       TYR   8  10.545   8.973   5.607
   60    H    GLU   9           H        GLU   9   5.654  10.497   5.631
   61    HA   GLU   9           HA       GLU   9   7.609  11.371   6.107
   62   1HB   GLU   9          1HB       GLU   9   5.585  13.370   6.612
   63   2HB   GLU   9          2HB       GLU   9   7.323  13.780   6.357
   64   1HG   GLU   9          1HG       GLU   9   7.340  12.452   4.215
   65   2HG   GLU   9          2HG       GLU   9   5.602  12.042   4.423
   66    H    ASP  10           H        ASP  10   8.506   9.954   7.342
   67    HA   ASP  10           HA       ASP  10   9.786   9.133   8.724
   68   1HB   ASP  10          1HB       ASP  10  10.588  11.898   9.219
   69   2HB   ASP  10          2HB       ASP  10  11.548  10.482   9.794
   70    H    MET  11           H        MET  11   7.123   9.322   9.636
   71    HA   MET  11           HA       MET  11   7.454   8.640  12.499
   72   1HB   MET  11          1HB       MET  11   4.844   9.211  10.969
   73   2HB   MET  11          2HB       MET  11   5.060   8.938  12.739
   74   1HG   MET  11          1HG       MET  11   6.493  11.028  12.820
   75   2HG   MET  11          2HG       MET  11   6.159  11.295  11.077
   76   1HE   MET  11          1HE       MET  11   5.904  13.501  12.827
   77   2HE   MET  11          2HE       MET  11   5.346  13.503  11.120
   78   3HE   MET  11          3HE       MET  11   4.312  14.227  12.403
   79    H    MET  12           H        MET  12   7.932   6.516  12.609
   80    HA   MET  12           HA       MET  12   6.334   4.500  11.306
   81   1HB   MET  12          1HB       MET  12   9.321   4.905  10.748
   82   2HB   MET  12          2HB       MET  12   8.625   3.264  10.597
   83   1HG   MET  12          1HG       MET  12   7.515   5.607   8.984
   84   2HG   MET  12          2HG       MET  12   8.878   4.638   8.422
   85   1HE   MET  12          1HE       MET  12   7.644   4.412   6.338
   86   2HE   MET  12          2HE       MET  12   6.150   3.458   6.055
   87   3HE   MET  12          3HE       MET  12   6.046   5.056   6.841
   88    H    GLU  13           H        GLU  13   6.449   5.338  13.975
   89    HA   GLU  13           HA       GLU  13   7.739   3.109  15.431
   90   1HB   GLU  13          1HB       GLU  13   7.835   4.617  17.351
   91   2HB   GLU  13          2HB       GLU  13   8.643   5.321  15.929
   92   1HG   GLU  13          1HG       GLU  13   5.826   6.171  16.909
   93   2HG   GLU  13          2HG       GLU  13   7.366   7.061  17.186
   94    H    GLU  14           H        GLU  14   6.339   3.379  17.841
   95    HA   GLU  14           HA       GLU  14   4.216   1.690  17.468
   96   1HB   GLU  14          1HB       GLU  14   5.163   3.029  19.909
   97   2HB   GLU  14          2HB       GLU  14   3.994   1.668  19.885
   98   1HG   GLU  14          1HG       GLU  14   5.960   0.480  20.200
   99   2HG   GLU  14          2HG       GLU  14   5.826   0.433  18.409
  100    H    ASN  15           H        ASN  15   2.947   3.179  15.988
  101    HA   ASN  15           HA       ASN  15   0.960   4.886  17.296
  102   1HB   ASN  15          1HB       ASN  15   1.221   3.880  14.392
  103   2HB   ASN  15          2HB       ASN  15   0.004   5.075  14.980
  104   1HD2  ASN  15          1HD2      ASN  15   4.005   6.155  14.758
  105   2HD2  ASN  15          2HD2      ASN  15   3.530   4.541  14.478
  106   1HN   NH2  15          1HN       NH2  15   0.481   2.841  18.765
  107   2HN   NH2  15          2HN       NH2  15  -0.811   1.799  18.184
   
  No H/Q in entry =         107
  Start of MODEL    7
    1   1H    MET   1          1H        MET   1   8.113  -3.314  -1.880
    2   2H    MET   1          2H        MET   1   8.082  -2.378  -3.165
    3   3H    MET   1          3H        MET   1   8.970  -3.822  -3.278
    4    HA   MET   1           HA       MET   1  10.697  -2.873  -1.884
    5   1HB   MET   1          1HB       MET   1   9.544  -0.645  -3.708
    6   2HB   MET   1          2HB       MET   1  11.209  -0.645  -3.033
    7   1HG   MET   1          1HG       MET   1  11.702  -2.774  -4.284
    8   2HG   MET   1          2HG       MET   1  10.075  -2.706  -5.038
    9   1HE   MET   1          1HE       MET   1   9.257  -1.181  -6.782
   10   2HE   MET   1          2HE       MET   1   9.442   0.254  -5.714
   11   3HE   MET   1          3HE       MET   1  10.088   0.288  -7.383
   12    H    GLU   2           H        GLU   2   8.413  -0.077  -2.053
   13    HA   GLU   2           HA       GLU   2   7.973  -0.047   0.778
   14   1HB   GLU   2          1HB       GLU   2  10.206   1.166   0.677
   15   2HB   GLU   2          2HB       GLU   2   9.447   2.397  -0.373
   16   1HG   GLU   2          1HG       GLU   2   7.796   2.932   1.503
   17   2HG   GLU   2          2HG       GLU   2   8.567   1.660   2.521
   18    H    GLU   3           H        GLU   3   6.010  -0.653  -0.435
   19    HA   GLU   3           HA       GLU   3   4.620   1.238  -2.059
   20   1HB   GLU   3          1HB       GLU   3   3.908  -1.477  -0.853
   21   2HB   GLU   3          2HB       GLU   3   2.834  -0.553  -1.955
   22   1HG   GLU   3          1HG       GLU   3   4.018  -2.254  -3.250
   23   2HG   GLU   3          2HG       GLU   3   4.582  -0.626  -3.768
   24    H    LEU   4           H        LEU   4   4.941   2.879  -0.481
   25    HA   LEU   4           HA       LEU   4   3.226   3.253   1.827
   26   1HB   LEU   4          1HB       LEU   4   5.744   3.641   1.580
   27   2HB   LEU   4          2HB       LEU   4   5.390   4.931   0.418
   28    HG   LEU   4           HG       LEU   4   3.920   5.910   2.511
   29   1HD1  LEU   4          1HD1      LEU   4   6.086   4.140   3.830
   30   2HD1  LEU   4          2HD1      LEU   4   5.087   5.391   4.652
   31   3HD1  LEU   4          3HD1      LEU   4   4.292   3.924   3.978
   32   1HD2  LEU   4          1HD2      LEU   4   5.804   6.999   1.306
   33   2HD2  LEU   4          2HD2      LEU   4   5.873   7.258   3.065
   34   3HD2  LEU   4          3HD2      LEU   4   6.986   6.056   2.293
   35    H    GLN   5           H        GLN   5   1.706   4.784   2.073
   36    HA   GLN   5           HA       GLN   5   1.000   6.684  -0.120
   37   1HB   GLN   5          1HB       GLN   5  -1.426   6.336   0.446
   38   2HB   GLN   5          2HB       GLN   5  -0.660   4.931  -0.333
   39   1HG   GLN   5          1HG       GLN   5  -0.847   4.970   2.760
   40   2HG   GLN   5          2HG       GLN   5  -2.290   4.616   1.758
   41   1HE2  GLN   5          1HE2      GLN   5   0.490   1.723   2.201
   42   2HE2  GLN   5          2HE2      GLN   5   0.573   3.221   3.114
   43    H    ASP   6           H        ASP   6   1.699   5.993   3.058
   44    HA   ASP   6           HA       ASP   6   0.579   7.939   4.654
   45   1HB   ASP   6          1HB       ASP   6   3.032   6.068   5.074
   46   2HB   ASP   6          2HB       ASP   6   1.848   6.596   6.290
   47    H    ASP   7           H        ASP   7   1.251  10.136   4.683
   48    HA   ASP   7           HA       ASP   7   3.531  11.291   3.913
   49   1HB   ASP   7          1HB       ASP   7   1.719  12.218   6.244
   50   2HB   ASP   7          2HB       ASP   7   2.599  13.247   5.048
   51    H    TYR   8           H        TYR   8   5.413  10.034   4.727
   52    HA   TYR   8           HA       TYR   8   6.402  11.129   7.326
   53   1HB   TYR   8          1HB       TYR   8   6.718   9.249   8.417
   54   2HB   TYR   8          2HB       TYR   8   5.409   8.630   7.352
   55    HD1  TYR   8           HD1      TYR   8   6.195   7.358   5.141
   56    HD2  TYR   8           HD2      TYR   8   8.722   8.313   8.454
   57    HE1  TYR   8           HE1      TYR   8   7.871   5.709   4.373
   58    HE2  TYR   8           HE2      TYR   8  10.384   6.650   7.678
   59    HH   TYR   8           HH       TYR   8   9.907   4.735   4.673
   60    H    GLU   9           H        GLU   9   7.863   9.053   5.153
   61    HA   GLU   9           HA       GLU   9   9.645   8.679   4.202
   62   1HB   GLU   9          1HB       GLU   9   9.249  11.221   2.880
   63   2HB   GLU   9          2HB       GLU   9  10.371   9.926   2.328
   64   1HG   GLU   9          1HG       GLU   9   8.504   8.979   1.309
   65   2HG   GLU   9          2HG       GLU   9   8.096   8.413   2.953
   66    H    ASP  10           H        ASP  10  10.172   9.348   6.797
   67    HA   ASP  10           HA       ASP  10  13.028   9.220   6.569
   68   1HB   ASP  10          1HB       ASP  10  13.499  11.051   8.244
   69   2HB   ASP  10          2HB       ASP  10  12.569  11.710   6.863
   70    H    MET  11           H        MET  11  10.849   9.446   9.310
   71    HA   MET  11           HA       MET  11  11.900   6.861  10.410
   72   1HB   MET  11          1HB       MET  11  13.064   8.767  11.453
   73   2HB   MET  11          2HB       MET  11  11.518   9.601  11.750
   74   1HG   MET  11          1HG       MET  11  12.473   8.681  13.825
   75   2HG   MET  11          2HG       MET  11  10.881   7.983  13.490
   76   1HE   MET  11          1HE       MET  11  12.726   7.121  15.617
   77   2HE   MET  11          2HE       MET  11  11.213   6.234  15.287
   78   3HE   MET  11          3HE       MET  11  12.740   5.327  15.536
   79    H    MET  12           H        MET  12  10.242   5.390  10.865
   80    HA   MET  12           HA       MET  12   7.522   6.227  10.820
   81   1HB   MET  12          1HB       MET  12   8.773   3.475  11.172
   82   2HB   MET  12          2HB       MET  12   7.010   3.792  11.064
   83   1HG   MET  12          1HG       MET  12   7.419   4.956   8.828
   84   2HG   MET  12          2HG       MET  12   9.091   4.330   8.859
   85   1HE   MET  12          1HE       MET  12   6.830   4.094   6.721
   86   2HE   MET  12          2HE       MET  12   8.466   3.407   6.466
   87   3HE   MET  12          3HE       MET  12   7.020   2.416   6.121
   88    H    GLU  13           H        GLU  13   7.866   7.683  12.765
   89    HA   GLU  13           HA       GLU  13   7.289   6.312  15.338
   90   1HB   GLU  13          1HB       GLU  13   9.464   7.551  15.074
   91   2HB   GLU  13          2HB       GLU  13   8.554   9.063  14.822
   92   1HG   GLU  13          1HG       GLU  13   7.612   8.808  17.215
   93   2HG   GLU  13          2HG       GLU  13   8.565   7.276  17.374
   94    H    GLU  14           H        GLU  14   5.316   6.689  16.286
   95    HA   GLU  14           HA       GLU  14   3.326   8.272  14.989
   96   1HB   GLU  14          1HB       GLU  14   3.077   5.996  15.861
   97   2HB   GLU  14          2HB       GLU  14   2.980   6.745  17.479
   98   1HG   GLU  14          1HG       GLU  14   0.915   8.003  16.794
   99   2HG   GLU  14          2HG       GLU  14   1.143   7.468  15.080
  100    H    ASN  15           H        ASN  15   4.559  10.388  15.282
  101    HA   ASN  15           HA       ASN  15   4.115  11.728  17.868
  102   1HB   ASN  15          1HB       ASN  15   5.331  12.609  15.181
  103   2HB   ASN  15          2HB       ASN  15   5.036  13.742  16.551
  104   1HD2  ASN  15          1HD2      ASN  15   8.274  11.280  16.749
  105   2HD2  ASN  15          2HD2      ASN  15   7.268  11.340  15.346
  106   1HN   NH2  15          1HN       NH2  15   1.688  11.038  17.486
  107   2HN   NH2  15          2HN       NH2  15   0.698  12.257  16.696
   
  No H/Q in entry =         107
  Start of MODEL    8
    1   1H    MET   1          1H        MET   1   9.208  -3.517   4.891
    2   2H    MET   1          2H        MET   1   8.803  -3.853   3.394
    3   3H    MET   1          3H        MET   1   9.849  -4.953   4.176
    4    HA   MET   1           HA       MET   1  11.643  -3.285   4.008
    5   1HB   MET   1          1HB       MET   1   9.898  -3.293   1.439
    6   2HB   MET   1          2HB       MET   1  11.604  -2.740   1.520
    7   1HG   MET   1          1HG       MET   1  12.398  -4.966   2.153
    8   2HG   MET   1          2HG       MET   1  10.721  -5.612   2.185
    9   1HE   MET   1          1HE       MET   1  13.660  -4.155   0.167
   10   2HE   MET   1          2HE       MET   1  13.150  -4.262  -1.553
   11   3HE   MET   1          3HE       MET   1  12.408  -3.049  -0.469
   12    H    GLU   2           H        GLU   2  10.321  -1.105   1.838
   13    HA   GLU   2           HA       GLU   2  10.029   0.983   3.859
   14   1HB   GLU   2          1HB       GLU   2  10.400   1.142   0.815
   15   2HB   GLU   2          2HB       GLU   2  10.523   2.479   2.019
   16   1HG   GLU   2          1HG       GLU   2  12.781   1.846   1.328
   17   2HG   GLU   2          2HG       GLU   2  12.568   1.268   3.023
   18    H    GLU   3           H        GLU   3   7.837  -0.143   4.343
   19    HA   GLU   3           HA       GLU   3   5.644   0.279   2.518
   20   1HB   GLU   3          1HB       GLU   3   5.792  -0.805   5.372
   21   2HB   GLU   3          2HB       GLU   3   4.262  -0.649   4.449
   22   1HG   GLU   3          1HG       GLU   3   4.805  -2.892   4.207
   23   2HG   GLU   3          2HG       GLU   3   5.249  -2.164   2.624
   24    H    LEU   4           H        LEU   4   6.670   2.792   2.915
   25    HA   LEU   4           HA       LEU   4   5.328   4.416   4.844
   26   1HB   LEU   4          1HB       LEU   4   7.627   4.698   3.862
   27   2HB   LEU   4          2HB       LEU   4   6.898   4.991   2.260
   28    HG   LEU   4           HG       LEU   4   5.658   7.041   3.552
   29   1HD1  LEU   4          1HD1      LEU   4   8.100   6.420   5.328
   30   2HD1  LEU   4          2HD1      LEU   4   7.195   7.978   5.298
   31   3HD1  LEU   4          3HD1      LEU   4   6.371   6.473   5.825
   32   1HD2  LEU   4          1HD2      LEU   4   7.250   7.264   1.681
   33   2HD2  LEU   4          2HD2      LEU   4   7.538   8.496   2.974
   34   3HD2  LEU   4          3HD2      LEU   4   8.637   7.059   2.833
   35    H    GLN   5           H        GLN   5   3.641   5.872   4.603
   36    HA   GLN   5           HA       GLN   5   2.197   6.028   1.993
   37   1HB   GLN   5          1HB       GLN   5   0.055   6.072   3.006
   38   2HB   GLN   5          2HB       GLN   5   0.912   4.607   3.575
   39   1HG   GLN   5          1HG       GLN   5   1.325   5.604   5.793
   40   2HG   GLN   5          2HG       GLN   5   0.643   7.189   5.292
   41   1HE2  GLN   5          1HE2      GLN   5  -2.709   6.211   5.779
   42   2HE2  GLN   5          2HE2      GLN   5  -1.644   7.494   5.300
   43    H    ASP   6           H        ASP   6   0.523   7.976   2.207
   44    HA   ASP   6           HA       ASP   6   1.728  10.270   1.736
   45   1HB   ASP   6          1HB       ASP   6  -1.133   9.704   2.725
   46   2HB   ASP   6          2HB       ASP   6  -0.591  11.123   1.752
   47    H    ASP   7           H        ASP   7  -0.247   9.977   4.573
   48    HA   ASP   7           HA       ASP   7   0.185  12.407   5.815
   49   1HB   ASP   7          1HB       ASP   7  -0.739   9.950   7.402
   50   2HB   ASP   7          2HB       ASP   7  -1.406  11.623   7.357
   51    H    TYR   8           H        TYR   8   2.674  10.451   5.641
   52    HA   TYR   8           HA       TYR   8   3.636   9.953   8.223
   53   1HB   TYR   8          1HB       TYR   8   5.337   8.861   7.265
   54   2HB   TYR   8          2HB       TYR   8   4.212   8.875   5.889
   55    HD1  TYR   8           HD1      TYR   8   4.663  10.683   4.018
   56    HD2  TYR   8           HD2      TYR   8   7.326   9.892   7.270
   57    HE1  TYR   8           HE1      TYR   8   6.456  11.888   2.862
   58    HE2  TYR   8           HE2      TYR   8   9.108  11.082   6.127
   59    HH   TYR   8           HH       TYR   8   9.449  12.808   4.506
   60    H    GLU   9           H        GLU   9   4.632  12.520   6.199
   61    HA   GLU   9           HA       GLU   9   6.291  13.979   6.289
   62   1HB   GLU   9          1HB       GLU   9   4.077  15.191   7.693
   63   2HB   GLU   9          2HB       GLU   9   5.504  16.123   7.109
   64   1HG   GLU   9          1HG       GLU   9   5.218  14.975   4.813
   65   2HG   GLU   9          2HG       GLU   9   3.652  14.323   5.378
   66    H    ASP  10           H        ASP  10   7.868  12.775   6.950
   67    HA   ASP  10           HA       ASP  10   9.724  12.258   7.733
   68   1HB   ASP  10          1HB       ASP  10   9.851  15.140   8.561
   69   2HB   ASP  10          2HB       ASP  10  11.276  14.027   8.565
   70    H    MET  11           H        MET  11   7.466  11.637   9.374
   71    HA   MET  11           HA       MET  11   8.989  10.444  11.634
   72   1HB   MET  11          1HB       MET  11   7.497  12.326  12.414
   73   2HB   MET  11          2HB       MET  11   6.085  11.445  11.759
   74   1HG   MET  11          1HG       MET  11   6.506   9.553  13.328
   75   2HG   MET  11          2HG       MET  11   8.038  10.303  13.873
   76   1HE   MET  11          1HE       MET  11   5.780   9.118  15.612
   77   2HE   MET  11          2HE       MET  11   7.328   9.803  16.215
   78   3HE   MET  11          3HE       MET  11   5.774  10.288  16.976
   79    H    MET  12           H        MET  12   9.284   8.993   9.683
   80    HA   MET  12           HA       MET  12   7.355   7.502   8.450
   81   1HB   MET  12          1HB       MET  12  10.298   6.805   8.981
   82   2HB   MET  12          2HB       MET  12   9.254   6.085   7.704
   83   1HG   MET  12          1HG       MET  12   8.874   8.329   6.738
   84   2HG   MET  12          2HG       MET  12  10.072   9.063   7.850
   85   1HE   MET  12          1HE       MET  12   9.447   8.695   4.674
   86   2HE   MET  12          2HE       MET  12  10.682   9.896   5.180
   87   3HE   MET  12          3HE       MET  12  11.064   8.682   3.917
   88    H    GLU  13           H        GLU  13   6.428   5.658   8.475
   89    HA   GLU  13           HA       GLU  13   5.560   4.294  10.615
   90   1HB   GLU  13          1HB       GLU  13   5.712   3.513   7.649
   91   2HB   GLU  13          2HB       GLU  13   4.692   2.647   8.851
   92   1HG   GLU  13          1HG       GLU  13   3.151   4.011   7.795
   93   2HG   GLU  13          2HG       GLU  13   3.510   4.954   9.288
   94    H    GLU  14           H        GLU  14   8.144   3.239   8.558
   95    HA   GLU  14           HA       GLU  14   8.596   0.624   9.286
   96   1HB   GLU  14          1HB       GLU  14  10.543   2.496   8.140
   97   2HB   GLU  14          2HB       GLU  14  10.621   0.705   8.106
   98   1HG   GLU  14          1HG       GLU  14   9.555   0.884   6.110
   99   2HG   GLU  14          2HG       GLU  14   8.069   1.080   7.094
  100    H    ASN  15           H        ASN  15   8.435   1.736  11.885
  101    HA   ASN  15           HA       ASN  15  11.024   2.053  13.133
  102   1HB   ASN  15          1HB       ASN  15   8.206   1.673  14.307
  103   2HB   ASN  15          2HB       ASN  15   9.684   2.036  15.271
  104   1HD2  ASN  15          1HD2      ASN  15   8.102   4.970  12.878
  105   2HD2  ASN  15          2HD2      ASN  15   7.413   3.390  12.871
  106   1HN   NH2  15          1HN       NH2  15  11.690  -1.501  13.259
  107   2HN   NH2  15          2HN       NH2  15  11.838  -0.135  12.151
   
  No H/Q in entry =         107
  Start of MODEL    9
    1   1H    MET   1          1H        MET   1  10.254   3.644  -0.095
    2   2H    MET   1          2H        MET   1  11.821   3.776   0.133
    3   3H    MET   1          3H        MET   1  11.075   4.924  -0.872
    4    HA   MET   1           HA       MET   1  10.713   3.229  -2.551
    5   1HB   MET   1          1HB       MET   1  13.037   2.743  -3.234
    6   2HB   MET   1          2HB       MET   1  12.876   4.403  -2.615
    7   1HG   MET   1          1HG       MET   1  13.870   3.598  -0.370
    8   2HG   MET   1          2HG       MET   1  14.078   1.989  -1.104
    9   1HE   MET   1          1HE       MET   1  15.280   5.546  -0.611
   10   2HE   MET   1          2HE       MET   1  16.404   5.889  -1.963
   11   3HE   MET   1          3HE       MET   1  14.643   5.807  -2.278
   12    H    GLU   2           H        GLU   2  11.927   1.595   0.436
   13    HA   GLU   2           HA       GLU   2  10.443  -0.792  -0.187
   14   1HB   GLU   2          1HB       GLU   2  12.465  -1.208  -1.594
   15   2HB   GLU   2          2HB       GLU   2  13.487  -1.028  -0.128
   16   1HG   GLU   2          1HG       GLU   2  13.137  -3.410  -0.598
   17   2HG   GLU   2          2HG       GLU   2  12.200  -3.029   0.889
   18    H    GLU   3           H        GLU   3   9.723   0.752   1.605
   19    HA   GLU   3           HA       GLU   3  10.299  -0.423   4.133
   20   1HB   GLU   3          1HB       GLU   3  11.123   1.541   5.348
   21   2HB   GLU   3          2HB       GLU   3  12.232   1.109   4.027
   22   1HG   GLU   3          1HG       GLU   3  10.357   3.553   4.161
   23   2HG   GLU   3          2HG       GLU   3  12.145   3.513   4.123
   24    H    LEU   4           H        LEU   4   8.914   2.474   2.752
   25    HA   LEU   4           HA       LEU   4   6.393   2.210   4.247
   26   1HB   LEU   4          1HB       LEU   4   8.067   4.190   4.436
   27   2HB   LEU   4          2HB       LEU   4   7.713   4.557   2.739
   28    HG   LEU   4           HG       LEU   4   5.138   4.586   3.674
   29   1HD1  LEU   4          1HD1      LEU   4   6.906   5.232   6.125
   30   2HD1  LEU   4          2HD1      LEU   4   5.127   5.480   6.026
   31   3HD1  LEU   4          3HD1      LEU   4   5.807   3.812   5.966
   32   1HD2  LEU   4          1HD2      LEU   4   6.399   6.423   2.567
   33   2HD2  LEU   4          2HD2      LEU   4   5.440   7.025   3.967
   34   3HD2  LEU   4          3HD2      LEU   4   7.230   6.788   4.125
   35    H    GLN   5           H        GLN   5   4.487   2.192   3.205
   36    HA   GLN   5           HA       GLN   5   4.311   2.372   0.219
   37   1HB   GLN   5          1HB       GLN   5   2.579   0.572   0.274
   38   2HB   GLN   5          2HB       GLN   5   4.187  -0.020   0.759
   39   1HG   GLN   5          1HG       GLN   5   2.209   0.802   3.000
   40   2HG   GLN   5          2HG       GLN   5   1.965  -0.722   2.094
   41   1HE2  GLN   5          1HE2      GLN   5   4.834  -0.629   4.923
   42   2HE2  GLN   5          2HE2      GLN   5   3.774   0.743   4.685
   43    H    ASP   6           H        ASP   6   3.369   3.286   3.235
   44    HA   ASP   6           HA       ASP   6   0.762   4.135   3.182
   45   1HB   ASP   6          1HB       ASP   6   3.154   4.922   5.013
   46   2HB   ASP   6          2HB       ASP   6   1.447   4.752   5.515
   47    H    ASP   7           H        ASP   7   0.370   6.179   4.420
   48    HA   ASP   7           HA       ASP   7   1.537   8.632   3.338
   49   1HB   ASP   7          1HB       ASP   7  -0.757   8.145   2.244
   50   2HB   ASP   7          2HB       ASP   7  -1.488   8.210   3.890
   51    H    TYR   8           H        TYR   8   2.149   9.831   5.037
   52    HA   TYR   8           HA       TYR   8   1.046   9.574   7.701
   53   1HB   TYR   8          1HB       TYR   8   2.593   8.409   8.946
   54   2HB   TYR   8          2HB       TYR   8   2.599   7.459   7.432
   55    HD1  TYR   8           HD1      TYR   8   4.549   7.854   5.741
   56    HD2  TYR   8           HD2      TYR   8   4.425   9.546   9.680
   57    HE1  TYR   8           HE1      TYR   8   6.952   8.352   5.633
   58    HE2  TYR   8           HE2      TYR   8   6.817  10.023   9.566
   59    HH   TYR   8           HH       TYR   8   8.500  10.539   7.882
   60    H    GLU   9           H        GLU   9   3.895  10.658   6.175
   61    HA   GLU   9           HA       GLU   9   5.395  12.118   6.609
   62   1HB   GLU   9          1HB       GLU   9   3.374  13.709   5.312
   63   2HB   GLU   9          2HB       GLU   9   5.084  14.213   5.530
   64   1HG   GLU   9          1HG       GLU   9   5.719  11.794   4.651
   65   2HG   GLU   9          2HG       GLU   9   4.041  11.723   4.016
   66    H    ASP  10           H        ASP  10   6.246  11.954   8.344
   67    HA   ASP  10           HA       ASP  10   6.961  12.093  10.266
   68   1HB   ASP  10          1HB       ASP  10   7.374  14.907   9.304
   69   2HB   ASP  10          2HB       ASP  10   8.305  14.138  10.649
   70    H    MET  11           H        MET  11   4.334  11.914  10.620
   71    HA   MET  11           HA       MET  11   3.775  13.205  13.219
   72   1HB   MET  11          1HB       MET  11   1.972  11.543  11.350
   73   2HB   MET  11          2HB       MET  11   1.450  12.346  12.876
   74   1HG   MET  11          1HG       MET  11   2.490  13.747  10.337
   75   2HG   MET  11          2HG       MET  11   0.786  13.586  10.816
   76   1HE   MET  11          1HE       MET  11   0.881  16.083  10.154
   77   2HE   MET  11          2HE       MET  11   1.865  17.347  10.977
   78   3HE   MET  11          3HE       MET  11   2.669  16.062  10.012
   79    H    MET  12           H        MET  12   5.610  10.805  12.379
   80    HA   MET  12           HA       MET  12   5.637   9.319  14.708
   81   1HB   MET  12          1HB       MET  12   5.130   7.055  13.848
   82   2HB   MET  12          2HB       MET  12   3.680   8.064  13.686
   83   1HG   MET  12          1HG       MET  12   4.031   8.324  11.276
   84   2HG   MET  12          2HG       MET  12   5.641   7.544  11.350
   85   1HE   MET  12          1HE       MET  12   4.637   6.452   9.196
   86   2HE   MET  12          2HE       MET  12   5.929   5.647  10.139
   87   3HE   MET  12          3HE       MET  12   4.573   4.685   9.468
   88    H    GLU  13           H        GLU  13   7.560   7.594  14.271
   89    HA   GLU  13           HA       GLU  13   9.413   8.743  12.235
   90   1HB   GLU  13          1HB       GLU  13  11.295   8.281  13.710
   91   2HB   GLU  13          2HB       GLU  13  10.115   9.364  14.503
   92   1HG   GLU  13          1HG       GLU  13   9.226   7.446  15.874
   93   2HG   GLU  13          2HG       GLU  13  10.424   6.339  15.111
   94    H    GLU  14           H        GLU  14   7.927   5.975  13.524
   95    HA   GLU  14           HA       GLU  14   9.275   3.760  12.832
   96   1HB   GLU  14          1HB       GLU  14   6.368   4.123  13.011
   97   2HB   GLU  14          2HB       GLU  14   7.241   2.563  13.111
   98   1HG   GLU  14          1HG       GLU  14   7.251   2.933  15.356
   99   2HG   GLU  14          2HG       GLU  14   8.654   4.003  15.012
  100    H    ASN  15           H        ASN  15   9.996   4.836  10.487
  101    HA   ASN  15           HA       ASN  15   8.391   3.903   8.237
  102   1HB   ASN  15          1HB       ASN  15  11.228   5.076   8.539
  103   2HB   ASN  15          2HB       ASN  15  10.586   4.480   6.966
  104   1HD2  ASN  15          1HD2      ASN  15   9.178   8.037   8.325
  105   2HD2  ASN  15          2HD2      ASN  15   9.967   7.003   9.519
  106   1HN   NH2  15          1HN       NH2  15   8.264   1.634   9.286
  107   2HN   NH2  15          2HN       NH2  15   9.562   0.515   8.903
   
  No H/Q in entry =         107
  Start of MODEL   10
    1   1H    MET   1          1H        MET   1   5.080  -3.436   4.309
    2   2H    MET   1          2H        MET   1   5.766  -3.812   2.904
    3   3H    MET   1          3H        MET   1   5.119  -5.077   3.799
    4    HA   MET   1           HA       MET   1   6.921  -4.829   5.428
    5   1HB   MET   1          1HB       MET   1   7.844  -4.875   2.478
    6   2HB   MET   1          2HB       MET   1   8.931  -5.259   3.845
    7   1HG   MET   1          1HG       MET   1   8.220  -7.317   2.892
    8   2HG   MET   1          2HG       MET   1   7.562  -7.172   4.538
    9   1HE   MET   1          1HE       MET   1   6.974  -7.193   0.706
   10   2HE   MET   1          2HE       MET   1   5.213  -6.936   0.503
   11   3HE   MET   1          3HE       MET   1   6.249  -5.583   1.044
   12    H    GLU   2           H        GLU   2   7.524  -2.459   2.768
   13    HA   GLU   2           HA       GLU   2   7.946  -0.210   4.364
   14   1HB   GLU   2          1HB       GLU   2  10.031  -1.170   5.157
   15   2HB   GLU   2          2HB       GLU   2  10.590  -1.399   3.463
   16   1HG   GLU   2          1HG       GLU   2  11.534   0.658   4.601
   17   2HG   GLU   2          2HG       GLU   2  10.593   1.082   3.125
   18    H    GLU   3           H        GLU   3   6.316   0.086   2.841
   19    HA   GLU   3           HA       GLU   3   6.944   0.335   0.005
   20   1HB   GLU   3          1HB       GLU   3   4.342   0.512   1.618
   21   2HB   GLU   3          2HB       GLU   3   4.453   0.699  -0.164
   22   1HG   GLU   3          1HG       GLU   3   3.704  -1.554   0.286
   23   2HG   GLU   3          2HG       GLU   3   5.384  -1.655  -0.350
   24    H    LEU   4           H        LEU   4   8.507   2.153   1.043
   25    HA   LEU   4           HA       LEU   4   7.571   4.703   1.630
   26   1HB   LEU   4          1HB       LEU   4   9.712   3.288   2.126
   27   2HB   LEU   4          2HB       LEU   4  10.335   3.950   0.591
   28    HG   LEU   4           HG       LEU   4  11.178   5.231   2.436
   29   1HD1  LEU   4          1HD1      LEU   4  10.311   6.582   0.439
   30   2HD1  LEU   4          2HD1      LEU   4   8.842   6.959   1.420
   31   3HD1  LEU   4          3HD1      LEU   4  10.462   7.502   1.987
   32   1HD2  LEU   4          1HD2      LEU   4   9.508   4.495   4.143
   33   2HD2  LEU   4          2HD2      LEU   4   9.831   6.258   4.217
   34   3HD2  LEU   4          3HD2      LEU   4   8.301   5.650   3.484
   35    H    GLN   5           H        GLN   5   6.285   5.813   0.186
   36    HA   GLN   5           HA       GLN   5   7.540   6.677  -2.342
   37   1HB   GLN   5          1HB       GLN   5   5.259   6.512  -3.479
   38   2HB   GLN   5          2HB       GLN   5   6.141   4.986  -3.206
   39   1HG   GLN   5          1HG       GLN   5   4.683   4.212  -1.503
   40   2HG   GLN   5          2HG       GLN   5   4.068   5.841  -1.125
   41   1HE2  GLN   5          1HE2      GLN   5   1.291   5.481  -3.177
   42   2HE2  GLN   5          2HE2      GLN   5   2.048   6.279  -1.815
   43    H    ASP   6           H        ASP   6   4.780   7.404  -0.063
   44    HA   ASP   6           HA       ASP   6   4.503  10.062  -0.951
   45   1HB   ASP   6          1HB       ASP   6   3.189   9.203   1.637
   46   2HB   ASP   6          2HB       ASP   6   2.506   9.935   0.148
   47    H    ASP   7           H        ASP   7   4.157  11.873   0.657
   48    HA   ASP   7           HA       ASP   7   6.472  12.886   1.707
   49   1HB   ASP   7          1HB       ASP   7   3.611  13.856   2.298
   50   2HB   ASP   7          2HB       ASP   7   5.117  14.828   2.076
   51    H    TYR   8           H        TYR   8   6.459  10.651   3.206
   52    HA   TYR   8           HA       TYR   8   5.334  10.799   5.817
   53   1HB   TYR   8          1HB       TYR   8   6.180   8.660   6.158
   54   2HB   TYR   8          2HB       TYR   8   6.156   8.718   4.355
   55    HD1  TYR   8           HD1      TYR   8   8.367   9.526   3.196
   56    HD2  TYR   8           HD2      TYR   8   8.138   8.281   7.295
   57    HE1  TYR   8           HE1      TYR   8  10.805   9.314   3.283
   58    HE2  TYR   8           HE2      TYR   8  10.571   8.054   7.367
   59    HH   TYR   8           HH       TYR   8  12.602   8.857   6.250
   60    H    GLU   9           H        GLU   9   8.465  11.596   4.761
   61    HA   GLU   9           HA       GLU   9  10.401  11.990   5.687
   62   1HB   GLU   9          1HB       GLU   9   9.081  14.570   5.683
   63   2HB   GLU   9          2HB       GLU   9  10.857  14.280   5.659
   64   1HG   GLU   9          1HG       GLU   9  10.466  12.670   3.653
   65   2HG   GLU   9          2HG       GLU   9   8.778  13.293   3.569
   66    H    ASP  10           H        ASP  10  10.446  10.508   7.191
   67    HA   ASP  10           HA       ASP  10  10.992   9.507   8.931
   68   1HB   ASP  10          1HB       ASP  10  12.570  12.009   9.576
   69   2HB   ASP  10          2HB       ASP  10  12.849  10.366  10.296
   70    H    MET  11           H        MET  11   8.462  10.848   9.105
   71    HA   MET  11           HA       MET  11   7.937  10.759  12.036
   72   1HB   MET  11          1HB       MET  11   7.198  12.721  10.633
   73   2HB   MET  11          2HB       MET  11   6.077  11.633   9.776
   74   1HG   MET  11          1HG       MET  11   4.933  11.151  12.031
   75   2HG   MET  11          2HG       MET  11   6.090  12.252  12.816
   76   1HE   MET  11          1HE       MET  11   3.125  11.660  10.518
   77   2HE   MET  11          2HE       MET  11   2.633  13.267   9.877
   78   3HE   MET  11          3HE       MET  11   4.134  12.490   9.283
   79    H    MET  12           H        MET  12   8.554   8.348  11.671
   80    HA   MET  12           HA       MET  12   6.330   6.685  10.832
   81   1HB   MET  12          1HB       MET  12   9.283   6.072  11.315
   82   2HB   MET  12          2HB       MET  12   8.063   4.834  10.862
   83   1HG   MET  12          1HG       MET  12   8.729   7.312   9.158
   84   2HG   MET  12          2HG       MET  12   9.451   5.721   8.902
   85   1HE   MET  12          1HE       MET  12   8.897   5.760   6.509
   86   2HE   MET  12          2HE       MET  12   8.771   4.150   7.273
   87   3HE   MET  12          3HE       MET  12   7.567   4.650   6.064
   88    H    GLU  13           H        GLU  13   5.267   7.600  12.927
   89    HA   GLU  13           HA       GLU  13   5.979   5.973  15.291
   90   1HB   GLU  13          1HB       GLU  13   4.767   7.733  16.575
   91   2HB   GLU  13          2HB       GLU  13   6.232   8.290  15.716
   92   1HG   GLU  13          1HG       GLU  13   4.866   9.373  13.922
   93   2HG   GLU  13          2HG       GLU  13   3.350   8.787  14.705
   94    H    GLU  14           H        GLU  14   4.856   4.069  15.344
   95    HA   GLU  14           HA       GLU  14   2.172   3.840  14.348
   96   1HB   GLU  14          1HB       GLU  14   4.032   1.880  15.529
   97   2HB   GLU  14          2HB       GLU  14   2.416   1.468  14.875
   98   1HG   GLU  14          1HG       GLU  14   3.081   2.344  12.622
   99   2HG   GLU  14          2HG       GLU  14   4.729   2.740  13.243
  100    H    ASN  15           H        ASN  15   1.457   5.571  16.016
  101    HA   ASN  15           HA       ASN  15   1.067   4.848  18.750
  102   1HB   ASN  15          1HB       ASN  15  -0.323   6.974  17.021
  103   2HB   ASN  15          2HB       ASN  15  -0.382   6.878  18.818
  104   1HD2  ASN  15          1HD2      ASN  15   2.561   8.995  17.205
  105   2HD2  ASN  15          2HD2      ASN  15   1.251   8.398  16.281
  106   1HN   NH2  15          1HN       NH2  15  -1.712   2.583  18.214
  107   2HN   NH2  15          2HN       NH2  15   0.053   2.585  18.199
   
  No H/Q in entry =         107
  Start of MODEL   11
    1   1H    MET   1          1H        MET   1   6.209  -2.307  -0.201
    2   2H    MET   1          2H        MET   1   7.015  -2.375   1.296
    3   3H    MET   1          3H        MET   1   5.456  -1.704   1.210
    4    HA   MET   1           HA       MET   1   6.791   0.142   1.378
    5   1HB   MET   1          1HB       MET   1   8.784   0.622   0.045
    6   2HB   MET   1          2HB       MET   1   8.961  -0.841   1.045
    7   1HG   MET   1          1HG       MET   1   8.572  -2.299  -0.958
    8   2HG   MET   1          2HG       MET   1   8.353  -0.869  -1.988
    9   1HE   MET   1          1HE       MET   1  10.044   0.531  -2.989
   10   2HE   MET   1          2HE       MET   1  10.367   1.254  -1.377
   11   3HE   MET   1          3HE       MET   1  11.733   0.748  -2.423
   12    H    GLU   2           H        GLU   2   4.547  -0.984  -0.370
   13    HA   GLU   2           HA       GLU   2   4.273   0.890  -2.553
   14   1HB   GLU   2          1HB       GLU   2   2.580  -1.554  -1.728
   15   2HB   GLU   2          2HB       GLU   2   2.616  -0.724  -3.321
   16   1HG   GLU   2          1HG       GLU   2   3.766  -2.861  -3.523
   17   2HG   GLU   2          2HG       GLU   2   5.044  -1.590  -3.586
   18    H    GLU   3           H        GLU   3   3.433   0.466   0.661
   19    HA   GLU   3           HA       GLU   3   0.857   1.784   0.725
   20   1HB   GLU   3          1HB       GLU   3   0.781   0.975   3.018
   21   2HB   GLU   3          2HB       GLU   3   1.390  -0.342   1.970
   22   1HG   GLU   3          1HG       GLU   3   3.066   1.390   3.919
   23   2HG   GLU   3          2HG       GLU   3   2.648  -0.347   4.078
   24    H    LEU   4           H        LEU   4   4.092   2.690   1.117
   25    HA   LEU   4           HA       LEU   4   3.924   4.808   2.953
   26   1HB   LEU   4          1HB       LEU   4   5.865   3.283   2.328
   27   2HB   LEU   4          2HB       LEU   4   6.023   4.189   0.802
   28    HG   LEU   4           HG       LEU   4   6.377   6.323   2.338
   29   1HD1  LEU   4          1HD1      LEU   4   6.769   4.037   4.389
   30   2HD1  LEU   4          2HD1      LEU   4   7.369   5.711   4.584
   31   3HD1  LEU   4          3HD1      LEU   4   5.599   5.413   4.512
   32   1HD2  LEU   4          1HD2      LEU   4   8.131   5.218   1.016
   33   2HD2  LEU   4          2HD2      LEU   4   8.758   5.757   2.623
   34   3HD2  LEU   4          3HD2      LEU   4   8.388   4.006   2.334
   35    H    GLN   5           H        GLN   5   3.931   6.978   2.815
   36    HA   GLN   5           HA       GLN   5   3.510   8.331   0.222
   37   1HB   GLN   5          1HB       GLN   5   1.765   9.574   1.067
   38   2HB   GLN   5          2HB       GLN   5   1.471   7.989   1.847
   39   1HG   GLN   5          1HG       GLN   5   2.604  10.579   3.115
   40   2HG   GLN   5          2HG       GLN   5   1.027   9.828   3.425
   41   1HE2  GLN   5          1HE2      GLN   5   3.159   9.256   6.353
   42   2HE2  GLN   5          2HE2      GLN   5   2.465  10.617   5.490
   43    H    ASP   6           H        ASP   6   3.958  10.765   0.440
   44    HA   ASP   6           HA       ASP   6   6.508  11.367   0.694
   45   1HB   ASP   6          1HB       ASP   6   4.035  13.177   0.954
   46   2HB   ASP   6          2HB       ASP   6   5.685  13.663   0.385
   47    H    ASP   7           H        ASP   7   4.229  12.627   3.015
   48    HA   ASP   7           HA       ASP   7   6.015  13.874   4.807
   49   1HB   ASP   7          1HB       ASP   7   3.741  14.149   6.110
   50   2HB   ASP   7          2HB       ASP   7   3.836  14.787   4.433
   51    H    TYR   8           H        TYR   8   6.312  10.837   4.620
   52    HA   TYR   8           HA       TYR   8   5.781   9.785   7.238
   53   1HB   TYR   8          1HB       TYR   8   6.313   7.713   6.468
   54   2HB   TYR   8          2HB       TYR   8   5.865   8.537   4.937
   55    HD1  TYR   8           HD1      TYR   8   7.813   9.451   3.458
   56    HD2  TYR   8           HD2      TYR   8   8.422   6.884   6.842
   57    HE1  TYR   8           HE1      TYR   8  10.070   8.956   2.688
   58    HE2  TYR   8           HE2      TYR   8  10.673   6.395   6.072
   59    HH   TYR   8           HH       TYR   8  12.450   7.374   4.734
   60    H    GLU   9           H        GLU   9   8.761  10.603   5.802
   61    HA   GLU   9           HA       GLU   9  10.853  10.462   6.339
   62   1HB   GLU   9          1HB       GLU   9   9.953  12.883   7.635
   63   2HB   GLU   9          2HB       GLU   9  11.689  12.494   7.348
   64   1HG   GLU   9          1HG       GLU   9  11.088  11.954   4.898
   65   2HG   GLU   9          2HG       GLU   9   9.459  12.631   5.186
   66    H    ASP  10           H        ASP  10  11.156   8.533   6.952
   67    HA   ASP  10           HA       ASP  10  11.825   6.832   7.910
   68   1HB   ASP  10          1HB       ASP  10  13.851   8.778   8.984
   69   2HB   ASP  10          2HB       ASP  10  14.072   6.985   9.014
   70    H    MET  11           H        MET  11   9.581   7.665   9.090
   71    HA   MET  11           HA       MET  11   9.518   5.964  11.503
   72   1HB   MET  11          1HB       MET  11   7.895   8.517  10.861
   73   2HB   MET  11          2HB       MET  11   7.531   7.391  12.221
   74   1HG   MET  11          1HG       MET  11   9.730   7.852  13.245
   75   2HG   MET  11          2HG       MET  11  10.168   8.953  11.906
   76   1HE   MET  11          1HE       MET  11   9.422  11.154  11.426
   77   2HE   MET  11          2HE       MET  11   7.713  10.669  11.196
   78   3HE   MET  11          3HE       MET  11   8.105  12.082  12.225
   79    H    MET  12           H        MET  12   8.525   4.110  10.832
   80    HA   MET  12           HA       MET  12   6.374   4.230   8.837
   81   1HB   MET  12          1HB       MET  12   8.625   2.149   8.953
   82   2HB   MET  12          2HB       MET  12   7.200   2.075   7.851
   83   1HG   MET  12          1HG       MET  12   7.973   4.241   6.773
   84   2HG   MET  12          2HG       MET  12   9.443   4.191   7.779
   85   1HE   MET  12          1HE       MET  12   9.332   4.497   4.774
   86   2HE   MET  12          2HE       MET  12  10.938   4.310   5.558
   87   3HE   MET  12          3HE       MET  12  10.530   3.358   4.095
   88    H    GLU  13           H        GLU  13   7.445   3.167  11.854
   89    HA   GLU  13           HA       GLU  13   5.240   1.287  12.308
   90   1HB   GLU  13          1HB       GLU  13   6.972   0.950  14.458
   91   2HB   GLU  13          2HB       GLU  13   6.920  -0.044  12.979
   92   1HG   GLU  13          1HG       GLU  13   9.257   0.697  13.672
   93   2HG   GLU  13          2HG       GLU  13   8.812   1.109  11.978
   94    H    GLU  14           H        GLU  14   7.028   3.592  14.251
   95    HA   GLU  14           HA       GLU  14   4.777   4.109  16.010
   96   1HB   GLU  14          1HB       GLU  14   7.465   4.061  16.340
   97   2HB   GLU  14          2HB       GLU  14   7.043   5.782  16.533
   98   1HG   GLU  14          1HG       GLU  14   5.615   3.424  17.938
   99   2HG   GLU  14          2HG       GLU  14   6.889   4.452  18.707
  100    H    ASN  15           H        ASN  15   3.916   6.049  16.638
  101    HA   ASN  15           HA       ASN  15   3.652   8.131  14.523
  102   1HB   ASN  15          1HB       ASN  15   1.376   8.390  14.923
  103   2HB   ASN  15          2HB       ASN  15   1.652   6.616  14.823
  104   1HD2  ASN  15          1HD2      ASN  15   1.030   6.425  18.531
  105   2HD2  ASN  15          2HD2      ASN  15   2.425   6.017  17.633
  106   1HN   NH2  15          1HN       NH2  15   4.542   9.506  18.212
  107   2HN   NH2  15          2HN       NH2  15   4.543   7.791  17.973
   
  No H/Q in entry =         107
  Start of MODEL   12
    1   1H    MET   1          1H        MET   1   3.302   6.456  -3.366
    2   2H    MET   1          2H        MET   1   2.952   4.937  -2.998
    3   3H    MET   1          3H        MET   1   2.328   6.213  -2.000
    4    HA   MET   1           HA       MET   1   4.463   6.770  -1.210
    5   1HB   MET   1          1HB       MET   1   4.911   4.876   0.279
    6   2HB   MET   1          2HB       MET   1   3.159   5.133   0.058
    7   1HG   MET   1          1HG       MET   1   3.217   3.230  -1.719
    8   2HG   MET   1          2HG       MET   1   4.891   2.906  -1.192
    9   1HE   MET   1          1HE       MET   1   5.632   2.204   1.114
   10   2HE   MET   1          2HE       MET   1   4.754   3.469   2.048
   11   3HE   MET   1          3HE       MET   1   4.573   1.744   2.487
   12    H    GLU   2           H        GLU   2   5.081   6.607  -3.958
   13    HA   GLU   2           HA       GLU   2   7.468   5.176  -4.495
   14   1HB   GLU   2          1HB       GLU   2   5.903   7.364  -6.018
   15   2HB   GLU   2          2HB       GLU   2   7.058   6.172  -6.704
   16   1HG   GLU   2          1HG       GLU   2   4.761   5.539  -7.300
   17   2HG   GLU   2          2HG       GLU   2   5.391   4.320  -6.136
   18    H    GLU   3           H        GLU   3   6.523   7.989  -3.046
   19    HA   GLU   3           HA       GLU   3   8.958   9.198  -2.341
   20   1HB   GLU   3          1HB       GLU   3   8.734  10.338  -4.518
   21   2HB   GLU   3          2HB       GLU   3   6.996  10.666  -4.226
   22   1HG   GLU   3          1HG       GLU   3   8.499  12.695  -3.968
   23   2HG   GLU   3          2HG       GLU   3   7.573  12.354  -2.471
   24    H    LEU   4           H        LEU   4   8.121  10.906  -0.586
   25    HA   LEU   4           HA       LEU   4   6.072   9.578   0.915
   26   1HB   LEU   4          1HB       LEU   4   8.257  10.472   1.739
   27   2HB   LEU   4          2HB       LEU   4   7.637  12.127   1.530
   28    HG   LEU   4           HG       LEU   4   5.827  11.660   3.231
   29   1HD1  LEU   4          1HD1      LEU   4   5.515   9.160   2.849
   30   2HD1  LEU   4          2HD1      LEU   4   7.164   8.878   3.514
   31   3HD1  LEU   4          3HD1      LEU   4   5.841   9.550   4.539
   32   1HD2  LEU   4          1HD2      LEU   4   8.022  12.556   3.916
   33   2HD2  LEU   4          2HD2      LEU   4   7.351  11.459   5.184
   34   3HD2  LEU   4          3HD2      LEU   4   8.671  10.885   4.086
   35    H    GLN   5           H        GLN   5   4.132  10.126   1.671
   36    HA   GLN   5           HA       GLN   5   2.827  12.613   0.721
   37   1HB   GLN   5          1HB       GLN   5   0.805  11.466   0.187
   38   2HB   GLN   5          2HB       GLN   5   2.138  10.731  -0.740
   39   1HG   GLN   5          1HG       GLN   5   0.992   9.445   1.866
   40   2HG   GLN   5          2HG       GLN   5   0.323   9.166   0.237
   41   1HE2  GLN   5          1HE2      GLN   5   3.636   7.133   1.403
   42   2HE2  GLN   5          2HE2      GLN   5   2.718   8.121   2.473
   43    H    ASP   6           H        ASP   6   3.663  10.787   3.504
   44    HA   ASP   6           HA       ASP   6   1.731  12.265   5.149
   45   1HB   ASP   6          1HB       ASP   6   1.568   9.982   6.473
   46   2HB   ASP   6          2HB       ASP   6   0.729  10.104   4.897
   47    H    ASP   7           H        ASP   7   2.220  12.319   7.424
   48    HA   ASP   7           HA       ASP   7   4.820  13.203   8.045
   49   1HB   ASP   7          1HB       ASP   7   2.471  12.756   9.994
   50   2HB   ASP   7          2HB       ASP   7   3.723  14.054   9.997
   51    H    TYR   8           H        TYR   8   5.017  10.332   7.524
   52    HA   TYR   8           HA       TYR   8   4.977   8.728   9.805
   53   1HB   TYR   8          1HB       TYR   8   5.418   6.989   8.505
   54   2HB   TYR   8          2HB       TYR   8   4.996   8.164   7.220
   55    HD1  TYR   8           HD1      TYR   8   7.020   9.552   6.251
   56    HD2  TYR   8           HD2      TYR   8   7.406   5.892   8.425
   57    HE1  TYR   8           HE1      TYR   8   9.283   9.239   5.326
   58    HE2  TYR   8           HE2      TYR   8   9.674   5.566   7.499
   59    HH   TYR   8           HH       TYR   8  11.525   6.948   6.644
   60    H    GLU   9           H        GLU   9   7.916   9.807   8.444
   61    HA   GLU   9           HA       GLU   9  10.024   9.615   8.892
   62   1HB   GLU   9          1HB       GLU   9   9.243  11.627  10.823
   63   2HB   GLU   9          2HB       GLU   9  10.934  11.323  10.284
   64   1HG   GLU   9          1HG       GLU   9  10.096  11.466   7.836
   65   2HG   GLU   9          2HG       GLU   9   8.524  12.065   8.474
   66    H    ASP  10           H        ASP  10  10.164   7.517   9.043
   67    HA   ASP  10           HA       ASP  10  10.791   5.603   9.586
   68   1HB   ASP  10          1HB       ASP  10  12.889   7.168  11.087
   69   2HB   ASP  10          2HB       ASP  10  13.023   5.404  10.711
   70    H    MET  11           H        MET  11   8.606   5.884  10.523
   71    HA   MET  11           HA       MET  11   8.383   3.876  12.608
   72   1HB   MET  11          1HB       MET  11   8.257   6.071  13.815
   73   2HB   MET  11          2HB       MET  11   7.016   6.644  12.670
   74   1HG   MET  11          1HG       MET  11   5.408   4.910  13.523
   75   2HG   MET  11          2HG       MET  11   6.698   4.209  14.549
   76   1HE   MET  11          1HE       MET  11   4.409   7.227  13.728
   77   2HE   MET  11          2HE       MET  11   4.662   8.385  15.080
   78   3HE   MET  11          3HE       MET  11   5.955   8.126  13.870
   79    H    MET  12           H        MET  12   7.538   2.334  11.279
   80    HA   MET  12           HA       MET  12   5.121   2.845   9.743
   81   1HB   MET  12          1HB       MET  12   7.758   1.536   8.966
   82   2HB   MET  12          2HB       MET  12   6.266   0.934   8.183
   83   1HG   MET  12          1HG       MET  12   6.803   3.926   8.201
   84   2HG   MET  12          2HG       MET  12   7.728   2.904   7.076
   85   1HE   MET  12          1HE       MET  12   6.791   4.644   5.397
   86   2HE   MET  12          2HE       MET  12   5.068   4.801   4.903
   87   3HE   MET  12          3HE       MET  12   5.587   5.401   6.498
   88    H    GLU  13           H        GLU  13   7.154   0.099  10.802
   89    HA   GLU  13           HA       GLU  13   4.782  -1.156  12.085
   90   1HB   GLU  13          1HB       GLU  13   5.329  -3.336  11.032
   91   2HB   GLU  13          2HB       GLU  13   4.969  -2.068   9.825
   92   1HG   GLU  13          1HG       GLU  13   7.469  -1.737   9.428
   93   2HG   GLU  13          2HG       GLU  13   7.794  -3.124  10.533
   94    H    GLU  14           H        GLU  14   7.925  -0.137  12.532
   95    HA   GLU  14           HA       GLU  14   9.303  -1.960  13.975
   96   1HB   GLU  14          1HB       GLU  14   9.541   0.958  14.045
   97   2HB   GLU  14          2HB       GLU  14  10.767  -0.242  14.550
   98   1HG   GLU  14          1HG       GLU  14  11.485   0.181  12.380
   99   2HG   GLU  14          2HG       GLU  14  10.432  -1.254  12.111
  100    H    ASN  15           H        ASN  15   6.891  -2.310  15.366
  101    HA   ASN  15           HA       ASN  15   6.768  -0.858  17.860
  102   1HB   ASN  15          1HB       ASN  15   5.417  -3.464  16.933
  103   2HB   ASN  15          2HB       ASN  15   5.037  -2.589  18.459
  104   1HD2  ASN  15          1HD2      ASN  15   3.462  -1.191  15.012
  105   2HD2  ASN  15          2HD2      ASN  15   4.585  -2.534  14.943
  106   1HN   NH2  15          1HN       NH2  15   9.472  -2.717  19.401
  107   2HN   NH2  15          2HN       NH2  15   9.220  -1.333  18.335
   
  No H/Q in entry =         107
  Start of MODEL   13
    1   1H    MET   1          1H        MET   1   3.826   0.782  -7.443
    2   2H    MET   1          2H        MET   1   3.342   1.863  -8.679
    3   3H    MET   1          3H        MET   1   4.307   2.415  -7.414
    4    HA   MET   1           HA       MET   1   2.208   3.259  -6.953
    5   1HB   MET   1          1HB       MET   1   1.151   0.388  -7.268
    6   2HB   MET   1          2HB       MET   1   0.159   1.805  -6.801
    7   1HG   MET   1          1HG       MET   1   0.691   2.907  -9.000
    8   2HG   MET   1          2HG       MET   1   1.589   1.445  -9.516
    9   1HE   MET   1          1HE       MET   1   0.706  -0.797 -10.066
   10   2HE   MET   1          2HE       MET   1  -0.023  -1.020  -8.440
   11   3HE   MET   1          3HE       MET   1  -0.997  -1.338  -9.908
   12    H    GLU   2           H        GLU   2   4.436   1.398  -5.677
   13    HA   GLU   2           HA       GLU   2   3.481   0.889  -3.015
   14   1HB   GLU   2          1HB       GLU   2   6.073   0.190  -4.545
   15   2HB   GLU   2          2HB       GLU   2   5.516  -0.530  -2.992
   16   1HG   GLU   2          1HG       GLU   2   5.174  -2.142  -4.799
   17   2HG   GLU   2          2HG       GLU   2   3.548  -1.574  -4.273
   18    H    GLU   3           H        GLU   3   5.104   3.242  -4.800
   19    HA   GLU   3           HA       GLU   3   7.043   4.238  -3.042
   20   1HB   GLU   3          1HB       GLU   3   7.202   6.096  -4.706
   21   2HB   GLU   3          2HB       GLU   3   7.314   4.459  -5.408
   22   1HG   GLU   3          1HG       GLU   3   4.645   6.027  -5.463
   23   2HG   GLU   3          2HG       GLU   3   5.930   6.272  -6.687
   24    H    LEU   4           H        LEU   4   7.193   5.889  -1.593
   25    HA   LEU   4           HA       LEU   4   4.777   7.048  -0.501
   26   1HB   LEU   4          1HB       LEU   4   6.626   5.744   0.739
   27   2HB   LEU   4          2HB       LEU   4   7.736   7.087   0.368
   28    HG   LEU   4           HG       LEU   4   5.871   8.583   1.613
   29   1HD1  LEU   4          1HD1      LEU   4   5.342   5.755   2.754
   30   2HD1  LEU   4          2HD1      LEU   4   4.738   7.305   3.432
   31   3HD1  LEU   4          3HD1      LEU   4   4.160   6.758   1.826
   32   1HD2  LEU   4          1HD2      LEU   4   8.235   8.168   2.302
   33   2HD2  LEU   4          2HD2      LEU   4   7.103   8.227   3.693
   34   3HD2  LEU   4          3HD2      LEU   4   7.735   6.639   3.100
   35    H    GLN   5           H        GLN   5   4.368   9.185  -0.343
   36    HA   GLN   5           HA       GLN   5   6.207  11.212  -1.563
   37   1HB   GLN   5          1HB       GLN   5   4.188  12.469  -2.340
   38   2HB   GLN   5          2HB       GLN   5   4.414  10.917  -3.181
   39   1HG   GLN   5          1HG       GLN   5   2.467  10.981  -0.772
   40   2HG   GLN   5          2HG       GLN   5   1.995  11.713  -2.337
   41   1HE2  GLN   5          1HE2      GLN   5   1.963   7.687  -2.021
   42   2HE2  GLN   5          2HE2      GLN   5   2.232   8.712  -0.620
   43    H    ASP   6           H        ASP   6   4.236  10.124   0.919
   44    HA   ASP   6           HA       ASP   6   3.535  12.241   2.481
   45   1HB   ASP   6          1HB       ASP   6   3.898   9.283   3.295
   46   2HB   ASP   6          2HB       ASP   6   2.606  10.430   3.784
   47    H    ASP   7           H        ASP   7   4.771  13.491   3.875
   48    HA   ASP   7           HA       ASP   7   7.393  12.827   4.704
   49   1HB   ASP   7          1HB       ASP   7   6.199  15.097   4.083
   50   2HB   ASP   7          2HB       ASP   7   5.680  15.130   5.804
   51    H    TYR   8           H        TYR   8   7.223  10.885   5.813
   52    HA   TYR   8           HA       TYR   8   6.458  11.097   8.660
   53   1HB   TYR   8          1HB       TYR   8   4.801   9.613   8.769
   54   2HB   TYR   8          2HB       TYR   8   4.583   9.995   7.029
   55    HD1  TYR   8           HD1      TYR   8   5.596   8.340   5.278
   56    HD2  TYR   8           HD2      TYR   8   5.487   7.567   9.502
   57    HE1  TYR   8           HE1      TYR   8   6.103   5.971   4.896
   58    HE2  TYR   8           HE2      TYR   8   5.978   5.204   9.094
   59    HH   TYR   8           HH       TYR   8   7.089   3.778   7.333
   60    H    GLU   9           H        GLU   9   7.806   8.719   6.585
   61    HA   GLU   9           HA       GLU   9   9.081   6.990   6.918
   62   1HB   GLU   9          1HB       GLU   9  11.003   9.144   6.713
   63   2HB   GLU   9          2HB       GLU   9  11.415   7.401   6.547
   64   1HG   GLU   9          1HG       GLU   9   9.385   7.218   4.903
   65   2HG   GLU   9          2HG       GLU   9   9.396   9.013   4.838
   66    H    ASP  10           H        ASP  10   8.158   6.049   8.511
   67    HA   ASP  10           HA       ASP  10   7.828   4.868  10.187
   68   1HB   ASP  10          1HB       ASP  10  10.813   4.447  10.029
   69   2HB   ASP  10          2HB       ASP  10   9.701   3.404  11.003
   70    H    MET  11           H        MET  11   8.193   7.718  10.828
   71    HA   MET  11           HA       MET  11   8.649   7.685  13.728
   72   1HB   MET  11          1HB       MET  11   7.800   9.974  11.881
   73   2HB   MET  11          2HB       MET  11   8.251  10.133  13.614
   74   1HG   MET  11          1HG       MET  11  10.096   9.161  11.344
   75   2HG   MET  11          2HG       MET  11  10.074  10.794  12.047
   76   1HE   MET  11          1HE       MET  11  12.613  10.316  11.998
   77   2HE   MET  11          2HE       MET  11  13.455   9.026  12.930
   78   3HE   MET  11          3HE       MET  11  12.372   8.591  11.564
   79    H    MET  12           H        MET  12   6.786   5.964  13.488
   80    HA   MET  12           HA       MET  12   4.180   7.099  14.145
   81   1HB   MET  12          1HB       MET  12   5.000   4.385  12.972
   82   2HB   MET  12          2HB       MET  12   3.317   4.773  13.474
   83   1HG   MET  12          1HG       MET  12   4.812   6.477  11.394
   84   2HG   MET  12          2HG       MET  12   3.945   4.992  10.945
   85   1HE   MET  12          1HE       MET  12   2.735   6.115   9.271
   86   2HE   MET  12          2HE       MET  12   1.479   7.382   9.465
   87   3HE   MET  12          3HE       MET  12   3.207   7.822   9.595
   88    H    GLU  13           H        GLU  13   6.734   4.884  15.262
   89    HA   GLU  13           HA       GLU  13   5.522   4.800  17.944
   90   1HB   GLU  13          1HB       GLU  13   4.894   2.695  16.710
   91   2HB   GLU  13          2HB       GLU  13   6.622   2.373  16.397
   92   1HG   GLU  13          1HG       GLU  13   6.980   2.210  18.963
   93   2HG   GLU  13          2HG       GLU  13   5.199   2.442  19.163
   94    H    GLU  14           H        GLU  14   7.072   5.038  19.588
   95    HA   GLU  14           HA       GLU  14   9.711   5.878  18.816
   96   1HB   GLU  14          1HB       GLU  14   8.249   7.120  20.290
   97   2HB   GLU  14          2HB       GLU  14   8.549   5.866  21.518
   98   1HG   GLU  14          1HG       GLU  14  10.998   6.423  21.526
   99   2HG   GLU  14          2HG       GLU  14  10.764   7.546  20.131
  100    H    ASN  15           H        ASN  15  10.574   3.777  18.003
  101    HA   ASN  15           HA       ASN  15  11.264   1.748  20.024
  102   1HB   ASN  15          1HB       ASN  15  11.597   1.970  16.985
  103   2HB   ASN  15          2HB       ASN  15  12.514   0.754  17.944
  104   1HD2  ASN  15          1HD2      ASN  15   8.427   0.256  17.572
  105   2HD2  ASN  15          2HD2      ASN  15   9.148   1.743  17.078
  106   1HN   NH2  15          1HN       NH2  15  14.173   3.674  20.914
  107   2HN   NH2  15          2HN       NH2  15  12.459   3.549  21.298
   
  No H/Q in entry =         107
  Start of MODEL   14
    1   1H    MET   1          1H        MET   1  26.976  19.798  -4.639
    2   2H    MET   1          2H        MET   1  26.348  18.218  -4.278
    3   3H    MET   1          3H        MET   1  25.579  19.616  -3.656
    4    HA   MET   1           HA       MET   1  26.773  18.560  -1.930
    5   1HB   MET   1          1HB       MET   1  28.301  17.389  -3.646
    6   2HB   MET   1          2HB       MET   1  29.335  18.846  -3.625
    7   1HG   MET   1          1HG       MET   1  29.728  18.447  -1.143
    8   2HG   MET   1          2HG       MET   1  28.603  17.057  -1.201
    9   1HE   MET   1          1HE       MET   1  31.284  16.992   0.080
   10   2HE   MET   1          2HE       MET   1  30.243  15.540  -0.084
   11   3HE   MET   1          3HE       MET   1  31.994  15.437  -0.481
   12    H    GLU   2           H        GLU   2  26.647  21.418  -3.458
   13    HA   GLU   2           HA       GLU   2  28.331  23.125  -1.869
   14   1HB   GLU   2          1HB       GLU   2  26.366  23.420  -4.231
   15   2HB   GLU   2          2HB       GLU   2  27.389  24.759  -3.600
   16   1HG   GLU   2          1HG       GLU   2  28.310  23.796  -5.694
   17   2HG   GLU   2          2HG       GLU   2  29.455  23.569  -4.323
   18    H    GLU   3           H        GLU   3  25.221  21.892  -1.885
   19    HA   GLU   3           HA       GLU   3  24.038  23.721   0.084
   20   1HB   GLU   3          1HB       GLU   3  21.844  23.233  -0.944
   21   2HB   GLU   3          2HB       GLU   3  22.982  23.881  -2.162
   22   1HG   GLU   3          1HG       GLU   3  22.083  20.924  -1.930
   23   2HG   GLU   3          2HG       GLU   3  21.649  22.111  -3.197
   24    H    LEU   4           H        LEU   4  24.382  20.461  -0.991
   25    HA   LEU   4           HA       LEU   4  23.372  19.247   1.503
   26   1HB   LEU   4          1HB       LEU   4  23.949  18.344  -1.360
   27   2HB   LEU   4          2HB       LEU   4  23.740  17.083  -0.124
   28    HG   LEU   4           HG       LEU   4  21.621  19.219  -0.683
   29   1HD1  LEU   4          1HD1      LEU   4  22.099  17.828  -2.698
   30   2HD1  LEU   4          2HD1      LEU   4  21.957  16.334  -1.718
   31   3HD1  LEU   4          3HD1      LEU   4  20.505  17.377  -1.992
   32   1HD2  LEU   4          1HD2      LEU   4  21.549  16.494   0.798
   33   2HD2  LEU   4          2HD2      LEU   4  21.434  18.123   1.579
   34   3HD2  LEU   4          3HD2      LEU   4  20.131  17.552   0.476
   35    H    GLN   5           H        GLN   5  24.481  17.079   1.913
   36    HA   GLN   5           HA       GLN   5  27.430  17.445   2.299
   37   1HB   GLN   5          1HB       GLN   5  27.231  15.870   4.240
   38   2HB   GLN   5          2HB       GLN   5  26.367  17.419   4.473
   39   1HG   GLN   5          1HG       GLN   5  24.169  16.374   4.134
   40   2HG   GLN   5          2HG       GLN   5  24.908  14.796   3.659
   41   1HE2  GLN   5          1HE2      GLN   5  25.167  13.583   6.897
   42   2HE2  GLN   5          2HE2      GLN   5  25.474  13.348   5.198
   43    H    ASP   6           H        ASP   6  24.903  15.085   1.743
   44    HA   ASP   6           HA       ASP   6  26.549  13.277   0.119
   45   1HB   ASP   6          1HB       ASP   6  24.078  12.890   2.001
   46   2HB   ASP   6          2HB       ASP   6  24.677  11.606   0.882
   47    H    ASP   7           H        ASP   7  25.915  13.658  -2.083
   48    HA   ASP   7           HA       ASP   7  23.444  15.044  -2.706
   49   1HB   ASP   7          1HB       ASP   7  25.766  14.067  -4.437
   50   2HB   ASP   7          2HB       ASP   7  24.290  14.875  -5.089
   51    H    TYR   8           H        TYR   8  22.374  13.423  -1.563
   52    HA   TYR   8           HA       TYR   8  21.688  10.861  -2.178
   53   1HB   TYR   8          1HB       TYR   8  20.331  11.032  -0.280
   54   2HB   TYR   8          2HB       TYR   8  21.511  12.363  -0.016
   55    HD1  TYR   8           HD1      TYR   8  20.769  14.752  -0.922
   56    HD2  TYR   8           HD2      TYR   8  18.092  11.460  -0.313
   57    HE1  TYR   8           HE1      TYR   8  18.856  16.275  -1.038
   58    HE2  TYR   8           HE2      TYR   8  16.195  12.986  -0.414
   59    HH   TYR   8           HH       TYR   8  15.549  15.025  -1.362
   60    H    GLU   9           H        GLU   9  19.842  13.588  -3.103
   61    HA   GLU   9           HA       GLU   9  17.898  13.958  -4.005
   62   1HB   GLU   9          1HB       GLU   9  19.384  13.154  -6.360
   63   2HB   GLU   9          2HB       GLU   9  17.933  14.215  -6.302
   64   1HG   GLU   9          1HG       GLU   9  19.233  15.538  -4.393
   65   2HG   GLU   9          2HG       GLU   9  20.705  14.707  -5.008
   66    H    ASP  10           H        ASP  10  16.890  12.729  -2.616
   67    HA   ASP  10           HA       ASP  10  15.234  11.791  -1.822
   68   1HB   ASP  10          1HB       ASP  10  14.076  11.822  -4.484
   69   2HB   ASP  10          2HB       ASP  10  13.151  11.364  -3.003
   70    H    MET  11           H        MET  11  17.542  10.227  -2.700
   71    HA   MET  11           HA       MET  11  16.654   7.601  -1.608
   72   1HB   MET  11          1HB       MET  11  18.940   8.231  -3.580
   73   2HB   MET  11          2HB       MET  11  18.683   6.635  -2.798
   74   1HG   MET  11          1HG       MET  11  16.711   8.048  -4.696
   75   2HG   MET  11          2HG       MET  11  17.856   6.758  -5.158
   76   1HE   MET  11          1HE       MET  11  14.700   7.032  -5.555
   77   2HE   MET  11          2HE       MET  11  15.729   5.747  -6.280
   78   3HE   MET  11          3HE       MET  11  14.217   5.308  -5.410
   79    H    MET  12           H        MET  12  16.916   8.431   0.566
   80    HA   MET  12           HA       MET  12  19.167   9.858   1.379
   81   1HB   MET  12          1HB       MET  12  16.930   8.607   2.981
   82   2HB   MET  12          2HB       MET  12  18.218   9.647   3.686
   83   1HG   MET  12          1HG       MET  12  17.695  11.406   1.956
   84   2HG   MET  12          2HG       MET  12  16.230  10.492   1.487
   85   1HE   MET  12          1HE       MET  12  17.012  13.439   2.452
   86   2HE   MET  12          2HE       MET  12  15.426  12.978   1.756
   87   3HE   MET  12          3HE       MET  12  15.500  13.912   3.284
   88    H    GLU  13           H        GLU  13  20.995   9.598   2.172
   89    HA   GLU  13           HA       GLU  13  22.024   7.177   3.419
   90   1HB   GLU  13          1HB       GLU  13  22.652   7.064   1.026
   91   2HB   GLU  13          2HB       GLU  13  23.187   8.774   1.042
   92   1HG   GLU  13          1HG       GLU  13  25.106   7.154   1.028
   93   2HG   GLU  13          2HG       GLU  13  25.136   8.164   2.511
   94    H    GLU  14           H        GLU  14  24.008   7.874   4.732
   95    HA   GLU  14           HA       GLU  14  24.141  10.773   5.446
   96   1HB   GLU  14          1HB       GLU  14  22.281   9.316   6.701
   97   2HB   GLU  14          2HB       GLU  14  23.659   9.124   7.805
   98   1HG   GLU  14          1HG       GLU  14  22.846  11.902   6.727
   99   2HG   GLU  14          2HG       GLU  14  21.970  11.139   8.103
  100    H    ASN  15           H        ASN  15  26.255  11.147   4.990
  101    HA   ASN  15           HA       ASN  15  28.260   9.567   6.561
  102   1HB   ASN  15          1HB       ASN  15  28.546  11.034   3.877
  103   2HB   ASN  15          2HB       ASN  15  29.925  10.357   4.824
  104   1HD2  ASN  15          1HD2      ASN  15  27.341   7.828   2.890
  105   2HD2  ASN  15          2HD2      ASN  15  27.238   9.587   2.758
  106   1HN   NH2  15          1HN       NH2  15  26.676  11.967   7.641
  107   2HN   NH2  15          2HN       NH2  15  27.903  13.119   7.959
   
  No H/Q in entry =         107
  Start of MODEL   15
    1   1H    MET   1          1H        MET   1  24.818  12.871 -11.998
    2   2H    MET   1          2H        MET   1  23.511  13.658 -12.415
    3   3H    MET   1          3H        MET   1  24.253  12.707 -13.615
    4    HA   MET   1           HA       MET   1  26.024  14.335 -13.788
    5   1HB   MET   1          1HB       MET   1  23.895  14.978 -14.922
    6   2HB   MET   1          2HB       MET   1  23.302  15.757 -13.422
    7   1HG   MET   1          1HG       MET   1  25.083  17.503 -13.593
    8   2HG   MET   1          2HG       MET   1  25.792  16.681 -15.015
    9   1HE   MET   1          1HE       MET   1  25.790  19.084 -15.921
   10   2HE   MET   1          2HE       MET   1  24.334  20.115 -16.132
   11   3HE   MET   1          3HE       MET   1  24.898  19.686 -14.483
   12    H    GLU   2           H        GLU   2  23.935  15.792 -11.135
   13    HA   GLU   2           HA       GLU   2  26.340  16.204  -9.525
   14   1HB   GLU   2          1HB       GLU   2  26.104  18.183 -11.210
   15   2HB   GLU   2          2HB       GLU   2  24.629  18.634 -10.314
   16   1HG   GLU   2          1HG       GLU   2  26.147  18.786  -8.183
   17   2HG   GLU   2          2HG       GLU   2  27.553  18.492  -9.275
   18    H    GLU   3           H        GLU   3  24.539  14.373  -8.880
   19    HA   GLU   3           HA       GLU   3  22.347  15.365  -7.322
   20   1HB   GLU   3          1HB       GLU   3  23.444  12.536  -7.764
   21   2HB   GLU   3          2HB       GLU   3  21.873  12.987  -7.002
   22   1HG   GLU   3          1HG       GLU   3  21.372  12.280  -9.235
   23   2HG   GLU   3          2HG       GLU   3  21.147  14.064  -9.191
   24    H    LEU   4           H        LEU   4  22.477  16.060  -5.288
   25    HA   LEU   4           HA       LEU   4  23.463  14.718  -3.148
   26   1HB   LEU   4          1HB       LEU   4  25.721  15.522  -3.884
   27   2HB   LEU   4          2HB       LEU   4  25.144  17.199  -4.000
   28    HG   LEU   4           HG       LEU   4  26.572  16.565  -1.978
   29   1HD1  LEU   4          1HD1      LEU   4  24.910  18.575  -1.988
   30   2HD1  LEU   4          2HD1      LEU   4  23.828  17.544  -0.999
   31   3HD1  LEU   4          3HD1      LEU   4  25.431  17.953  -0.359
   32   1HD2  LEU   4          1HD2      LEU   4  25.407  14.311  -1.637
   33   2HD2  LEU   4          2HD2      LEU   4  25.536  15.310  -0.120
   34   3HD2  LEU   4          3HD2      LEU   4  23.980  15.202  -1.002
   35    H    GLN   5           H        GLN   5  23.175  18.076  -4.283
   36    HA   GLN   5           HA       GLN   5  21.742  19.213  -2.241
   37   1HB   GLN   5          1HB       GLN   5  21.387  21.110  -3.909
   38   2HB   GLN   5          2HB       GLN   5  23.050  20.561  -3.641
   39   1HG   GLN   5          1HG       GLN   5  21.688  19.108  -5.938
   40   2HG   GLN   5          2HG       GLN   5  21.814  20.888  -6.150
   41   1HE2  GLN   5          1HE2      GLN   5  25.086  20.495  -7.380
   42   2HE2  GLN   5          2HE2      GLN   5  23.465  20.823  -7.774
   43    H    ASP   6           H        ASP   6  20.256  16.912  -3.840
   44    HA   ASP   6           HA       ASP   6  17.624  17.876  -4.370
   45   1HB   ASP   6          1HB       ASP   6  18.745  14.989  -4.118
   46   2HB   ASP   6          2HB       ASP   6  17.338  15.551  -5.095
   47    H    ASP   7           H        ASP   7  16.175  15.544  -3.188
   48    HA   ASP   7           HA       ASP   7  15.441  16.489  -0.694
   49   1HB   ASP   7          1HB       ASP   7  14.897  13.708  -1.892
   50   2HB   ASP   7          2HB       ASP   7  13.857  14.655  -0.759
   51    H    TYR   8           H        TYR   8  18.040  16.211  -0.123
   52    HA   TYR   8           HA       TYR   8  18.438  13.845   1.637
   53   1HB   TYR   8          1HB       TYR   8  20.611  13.752   1.196
   54   2HB   TYR   8          2HB       TYR   8  20.111  14.596  -0.308
   55    HD1  TYR   8           HD1      TYR   8  20.322  17.189  -0.341
   56    HD2  TYR   8           HD2      TYR   8  22.134  14.723   2.669
   57    HE1  TYR   8           HE1      TYR   8  21.782  19.016   0.291
   58    HE2  TYR   8           HE2      TYR   8  23.600  16.549   3.289
   59    HH   TYR   8           HH       TYR   8  23.639  19.043   3.213
   60    H    GLU   9           H        GLU   9  19.100  17.189   1.840
   61    HA   GLU   9           HA       GLU   9  19.750  18.553   3.391
   62   1HB   GLU   9          1HB       GLU   9  16.902  18.279   3.801
   63   2HB   GLU   9          2HB       GLU   9  17.863  19.594   4.571
   64   1HG   GLU   9          1HG       GLU   9  18.866  20.155   2.292
   65   2HG   GLU   9          2HG       GLU   9  17.769  18.969   1.524
   66    H    ASP  10           H        ASP  10  21.409  17.542   4.228
   67    HA   ASP  10           HA       ASP  10  22.826  16.888   5.600
   68   1HB   ASP  10          1HB       ASP  10  21.506  18.862   7.313
   69   2HB   ASP  10          2HB       ASP  10  23.142  18.192   7.674
   70    H    MET  11           H        MET  11  20.952  15.003   5.307
   71    HA   MET  11           HA       MET  11  21.356  13.249   7.666
   72   1HB   MET  11          1HB       MET  11  19.249  12.988   5.419
   73   2HB   MET  11          2HB       MET  11  19.437  11.948   6.885
   74   1HG   MET  11          1HG       MET  11  18.897  13.960   8.314
   75   2HG   MET  11          2HG       MET  11  18.690  14.937   6.830
   76   1HE   MET  11          1HE       MET  11  16.600  15.567   8.261
   77   2HE   MET  11          2HE       MET  11  16.570  15.744   6.477
   78   3HE   MET  11          3HE       MET  11  15.116  15.135   7.339
   79    H    MET  12           H        MET  12  23.260  12.251   7.205
   80    HA   MET  12           HA       MET  12  23.623  10.740   4.772
   81   1HB   MET  12          1HB       MET  12  25.397  13.122   5.550
   82   2HB   MET  12          2HB       MET  12  26.096  11.800   4.559
   83   1HG   MET  12          1HG       MET  12  23.635  13.375   3.647
   84   2HG   MET  12          2HG       MET  12  25.261  13.895   3.273
   85   1HE   MET  12          1HE       MET  12  24.106  14.064   1.166
   86   2HE   MET  12          2HE       MET  12  23.791  12.759  -0.024
   87   3HE   MET  12          3HE       MET  12  22.673  13.011   1.353
   88    H    GLU  13           H        GLU  13  23.108   9.921   7.372
   89    HA   GLU  13           HA       GLU  13  25.267   9.209   8.957
   90   1HB   GLU  13          1HB       GLU  13  22.434   8.085   8.799
   91   2HB   GLU  13          2HB       GLU  13  23.584   7.775  10.146
   92   1HG   GLU  13          1HG       GLU  13  21.986   9.520  10.812
   93   2HG   GLU  13          2HG       GLU  13  23.632  10.248  10.679
   94    H    GLU  14           H        GLU  14  26.666   8.329   7.116
   95    HA   GLU  14           HA       GLU  14  26.334   5.574   6.325
   96   1HB   GLU  14          1HB       GLU  14  27.654   7.725   5.268
   97   2HB   GLU  14          2HB       GLU  14  28.898   6.478   5.606
   98   1HG   GLU  14          1HG       GLU  14  26.218   5.918   4.152
   99   2HG   GLU  14          2HG       GLU  14  27.788   6.240   3.324
  100    H    ASN  15           H        ASN  15  27.277   3.857   6.734
  101    HA   ASN  15           HA       ASN  15  28.895   3.467   9.214
  102   1HB   ASN  15          1HB       ASN  15  26.812   1.683   7.782
  103   2HB   ASN  15          2HB       ASN  15  27.892   1.106   9.107
  104   1HD2  ASN  15          1HD2      ASN  15  24.853   3.693  10.140
  105   2HD2  ASN  15          2HD2      ASN  15  25.554   3.881   8.558
  106   1HN   NH2  15          1HN       NH2  15  28.532   2.802   5.681
  107   2HN   NH2  15          2HN       NH2  15  30.088   2.153   5.521
   
  No H/Q in entry =         107
  Start of MODEL   16
    1   1H    MET   1          1H        MET   1  26.933  22.151   0.235
    2   2H    MET   1          2H        MET   1  27.051  23.008  -1.226
    3   3H    MET   1          3H        MET   1  25.596  22.249  -0.807
    4    HA   MET   1           HA       MET   1  26.382  20.703  -2.282
    5   1HB   MET   1          1HB       MET   1  29.233  21.469  -1.325
    6   2HB   MET   1          2HB       MET   1  28.865  20.284  -2.622
    7   1HG   MET   1          1HG       MET   1  29.491  22.187  -3.780
    8   2HG   MET   1          2HG       MET   1  27.713  22.158  -3.935
    9   1HE   MET   1          1HE       MET   1  27.871  24.460  -4.891
   10   2HE   MET   1          2HE       MET   1  28.620  25.906  -4.131
   11   3HE   MET   1          3HE       MET   1  29.656  24.544  -4.673
   12    H    GLU   2           H        GLU   2  25.324  20.220   0.230
   13    HA   GLU   2           HA       GLU   2  26.783  18.023   1.496
   14   1HB   GLU   2          1HB       GLU   2  24.352  19.712   2.414
   15   2HB   GLU   2          2HB       GLU   2  25.268  18.529   3.403
   16   1HG   GLU   2          1HG       GLU   2  25.872  20.781   4.100
   17   2HG   GLU   2          2HG       GLU   2  27.303  20.096   3.247
   18    H    GLU   3           H        GLU   3  25.445  16.024   1.938
   19    HA   GLU   3           HA       GLU   3  24.340  14.652   0.145
   20   1HB   GLU   3          1HB       GLU   3  23.277  14.754   3.004
   21   2HB   GLU   3          2HB       GLU   3  23.139  13.336   1.915
   22   1HG   GLU   3          1HG       GLU   3  25.844  14.486   2.907
   23   2HG   GLU   3          2HG       GLU   3  24.938  13.097   3.617
   24    H    LEU   4           H        LEU   4  22.087  16.703   1.842
   25    HA   LEU   4           HA       LEU   4  19.900  16.025  -0.002
   26   1HB   LEU   4          1HB       LEU   4  20.039  16.848   2.876
   27   2HB   LEU   4          2HB       LEU   4  18.607  17.432   1.978
   28    HG   LEU   4           HG       LEU   4  18.161  15.307   3.115
   29   1HD1  LEU   4          1HD1      LEU   4  16.976  15.985   0.967
   30   2HD1  LEU   4          2HD1      LEU   4  18.164  15.003   0.036
   31   3HD1  LEU   4          3HD1      LEU   4  17.072  14.186   1.186
   32   1HD2  LEU   4          1HD2      LEU   4  20.516  14.272   2.755
   33   2HD2  LEU   4          2HD2      LEU   4  19.113  13.191   2.397
   34   3HD2  LEU   4          3HD2      LEU   4  20.015  13.959   1.052
   35    H    GLN   5           H        GLN   5  20.817  17.156  -1.665
   36    HA   GLN   5           HA       GLN   5  19.364  19.415  -2.341
   37   1HB   GLN   5          1HB       GLN   5  20.821  21.313  -2.587
   38   2HB   GLN   5          2HB       GLN   5  20.724  20.807  -0.886
   39   1HG   GLN   5          1HG       GLN   5  23.016  19.465  -1.523
   40   2HG   GLN   5          2HG       GLN   5  23.090  20.650  -2.853
   41   1HE2  GLN   5          1HE2      GLN   5  23.594  21.800   1.076
   42   2HE2  GLN   5          2HE2      GLN   5  22.390  20.576   0.696
   43    H    ASP   6           H        ASP   6  22.637  18.118  -3.175
   44    HA   ASP   6           HA       ASP   6  22.266  18.348  -5.987
   45   1HB   ASP   6          1HB       ASP   6  24.385  16.891  -4.267
   46   2HB   ASP   6          2HB       ASP   6  24.556  17.360  -6.005
   47    H    ASP   7           H        ASP   7  23.061  16.121  -7.295
   48    HA   ASP   7           HA       ASP   7  20.939  14.397  -7.451
   49   1HB   ASP   7          1HB       ASP   7  23.773  13.945  -8.536
   50   2HB   ASP   7          2HB       ASP   7  22.203  13.401  -9.249
   51    H    TYR   8           H        TYR   8  21.106  13.836  -4.968
   52    HA   TYR   8           HA       TYR   8  22.676  11.572  -4.157
   53   1HB   TYR   8          1HB       TYR   8  22.058  12.082  -2.001
   54   2HB   TYR   8          2HB       TYR   8  21.895  13.673  -2.808
   55    HD1  TYR   8           HD1      TYR   8  19.482  14.498  -3.426
   56    HD2  TYR   8           HD2      TYR   8  20.264  10.939  -1.170
   57    HE1  TYR   8           HE1      TYR   8  17.133  14.369  -2.754
   58    HE2  TYR   8           HE2      TYR   8  17.949  10.831  -0.495
   59    HH   TYR   8           HH       TYR   8  15.808  11.499  -1.051
   60    H    GLU   9           H        GLU   9  19.294  11.857  -4.581
   61    HA   GLU   9           HA       GLU   9  17.547  10.586  -4.357
   62   1HB   GLU   9          1HB       GLU   9  18.593   9.626  -6.881
   63   2HB   GLU   9          2HB       GLU   9  16.892   9.485  -6.328
   64   1HG   GLU   9          1HG       GLU   9  16.907  12.002  -5.792
   65   2HG   GLU   9          2HG       GLU   9  18.473  12.139  -6.663
   66    H    ASP  10           H        ASP  10  17.891   9.905  -2.390
   67    HA   ASP  10           HA       ASP  10  17.810   8.721  -0.670
   68   1HB   ASP  10          1HB       ASP  10  16.111   6.961  -2.271
   69   2HB   ASP  10          2HB       ASP  10  16.130   7.036  -0.465
   70    H    MET  11           H        MET  11  20.188   8.432  -1.975
   71    HA   MET  11           HA       MET  11  21.341   6.142  -0.470
   72   1HB   MET  11          1HB       MET  11  21.120   5.534  -2.892
   73   2HB   MET  11          2HB       MET  11  22.017   7.011  -3.344
   74   1HG   MET  11          1HG       MET  11  24.078   6.113  -2.212
   75   2HG   MET  11          2HG       MET  11  23.146   4.708  -1.609
   76   1HE   MET  11          1HE       MET  11  24.608   6.666  -4.587
   77   2HE   MET  11          2HE       MET  11  24.312   5.635  -6.031
   78   3HE   MET  11          3HE       MET  11  22.945   6.471  -5.230
   79    H    MET  12           H        MET  12  22.113   7.516   1.274
   80    HA   MET  12           HA       MET  12  24.469   8.960   0.780
   81   1HB   MET  12          1HB       MET  12  23.510  11.212   1.742
   82   2HB   MET  12          2HB       MET  12  23.234  10.823   0.045
   83   1HG   MET  12          1HG       MET  12  21.243  11.780   0.940
   84   2HG   MET  12          2HG       MET  12  20.949  10.073   0.504
   85   1HE   MET  12          1HE       MET  12  18.884  11.348   1.470
   86   2HE   MET  12          2HE       MET  12  18.963   9.572   1.324
   87   3HE   MET  12          3HE       MET  12  18.223  10.321   2.779
   88    H    GLU  13           H        GLU  13  24.975  10.312   2.893
   89    HA   GLU  13           HA       GLU  13  24.557   8.557   5.247
   90   1HB   GLU  13          1HB       GLU  13  26.881   9.639   3.879
   91   2HB   GLU  13          2HB       GLU  13  26.882  10.299   5.527
   92   1HG   GLU  13          1HG       GLU  13  26.632   7.279   4.886
   93   2HG   GLU  13          2HG       GLU  13  28.165   8.123   5.295
   94    H    GLU  14           H        GLU  14  25.296  10.030   7.256
   95    HA   GLU  14           HA       GLU  14  23.111  11.895   7.701
   96   1HB   GLU  14          1HB       GLU  14  24.472  10.066   9.215
   97   2HB   GLU  14          2HB       GLU  14  24.731  11.657   9.999
   98   1HG   GLU  14          1HG       GLU  14  21.975  10.588   9.065
   99   2HG   GLU  14          2HG       GLU  14  22.603  10.463  10.753
  100    H    ASN  15           H        ASN  15  22.986  13.838   8.312
  101    HA   ASN  15           HA       ASN  15  25.289  15.731   8.135
  102   1HB   ASN  15          1HB       ASN  15  22.485  16.036   6.875
  103   2HB   ASN  15          2HB       ASN  15  23.599  17.425   7.161
  104   1HD2  ASN  15          1HD2      ASN  15  25.489  15.014   4.543
  105   2HD2  ASN  15          2HD2      ASN  15  25.501  14.715   6.244
  106   1HN   NH2  15          1HN       NH2  15  22.338  14.646   9.815
  107   2HN   NH2  15          2HN       NH2  15  22.511  15.768  11.065
   
  No H/Q in entry =         107
  Start of MODEL   17
    1   1H    MET   1          1H        MET   1   5.427   1.235   8.989
    2   2H    MET   1          2H        MET   1   7.090   1.287   9.233
    3   3H    MET   1          3H        MET   1   6.381   2.454   8.250
    4    HA   MET   1           HA       MET   1   7.349   0.942   6.752
    5   1HB   MET   1          1HB       MET   1   7.618  -0.892   8.444
    6   2HB   MET   1          2HB       MET   1   5.896  -1.326   8.266
    7   1HG   MET   1          1HG       MET   1   6.284  -2.044   5.926
    8   2HG   MET   1          2HG       MET   1   7.925  -1.330   5.928
    9   1HE   MET   1          1HE       MET   1   7.186  -4.099   4.886
   10   2HE   MET   1          2HE       MET   1   8.846  -3.408   4.893
   11   3HE   MET   1          3HE       MET   1   8.567  -5.080   5.483
   12    H    GLU   2           H        GLU   2   4.078   1.394   7.769
   13    HA   GLU   2           HA       GLU   2   2.786   0.721   5.297
   14   1HB   GLU   2          1HB       GLU   2   1.357   2.062   7.619
   15   2HB   GLU   2          2HB       GLU   2   0.867   0.727   6.537
   16   1HG   GLU   2          1HG       GLU   2   1.130  -0.299   8.633
   17   2HG   GLU   2          2HG       GLU   2   2.722  -0.678   7.902
   18    H    GLU   3           H        GLU   3   4.600   3.383   6.184
   19    HA   GLU   3           HA       GLU   3   2.838   5.476   5.179
   20   1HB   GLU   3          1HB       GLU   3   4.259   7.020   6.338
   21   2HB   GLU   3          2HB       GLU   3   3.831   5.678   7.437
   22   1HG   GLU   3          1HG       GLU   3   6.589   6.045   6.055
   23   2HG   GLU   3          2HG       GLU   3   6.171   6.449   7.751
   24    H    LEU   4           H        LEU   4   5.283   3.583   3.844
   25    HA   LEU   4           HA       LEU   4   6.522   5.536   2.164
   26   1HB   LEU   4          1HB       LEU   4   6.783   2.626   2.686
   27   2HB   LEU   4          2HB       LEU   4   7.306   3.120   1.053
   28    HG   LEU   4           HG       LEU   4   9.141   3.091   2.720
   29   1HD1  LEU   4          1HD1      LEU   4   9.254   4.523   0.656
   30   2HD1  LEU   4          2HD1      LEU   4   8.547   5.903   1.574
   31   3HD1  LEU   4          3HD1      LEU   4  10.154   5.260   2.042
   32   1HD2  LEU   4          1HD2      LEU   4   7.736   4.000   4.669
   33   2HD2  LEU   4          2HD2      LEU   4   9.347   4.748   4.477
   34   3HD2  LEU   4          3HD2      LEU   4   7.882   5.637   3.939
   35    H    GLN   5           H        GLN   5   4.514   6.419   1.496
   36    HA   GLN   5           HA       GLN   5   4.130   5.937  -1.325
   37   1HB   GLN   5          1HB       GLN   5   1.562   5.872  -1.177
   38   2HB   GLN   5          2HB       GLN   5   2.464   4.365  -0.846
   39   1HG   GLN   5          2HG       GLN   5   2.046   4.437   1.526
   40   2HG   GLN   5          1HG       GLN   5   1.462   6.134   1.476
   41   1HE2  GLN   5          1HE2      GLN   5  -1.834   5.256   0.717
   42   2HE2  GLN   5          2HE2      GLN   5  -0.679   6.483   1.216
   43    H    ASP   6           H        ASP   6   2.399   7.720   1.304
   44    HA   ASP   6           HA       ASP   6   2.284  10.143  -0.228
   45   1HB   ASP   6          1HB       ASP   6   1.448   9.604   2.689
   46   2HB   ASP   6          2HB       ASP   6   0.817  10.877   1.572
   47    H    ASP   7           H        ASP   7   2.474  12.134   1.752
   48    HA   ASP   7           HA       ASP   7   5.111  12.939   1.744
   49   1HB   ASP   7          1HB       ASP   7   2.899  14.098   3.522
   50   2HB   ASP   7          2HB       ASP   7   4.244  14.948   2.665
   51    H    TYR   8           H        TYR   8   5.644  10.669   2.981
   52    HA   TYR   8           HA       TYR   8   5.730  10.625   5.825
   53   1HB   TYR   8          1HB       TYR   8   6.634   8.462   5.636
   54   2HB   TYR   8          2HB       TYR   8   5.759   8.639   4.069
   55    HD1  TYR   8           HD1      TYR   8   7.129   9.194   1.970
   56    HD2  TYR   8           HD2      TYR   8   8.981   8.348   5.761
   57    HE1  TYR   8           HE1      TYR   8   9.313   9.012   0.886
   58    HE2  TYR   8           HE2      TYR   8  11.110   8.192   4.678
   59    HH   TYR   8           HH       TYR   8  12.327   8.830   2.778
   60    H    GLU   9           H        GLU   9   8.121  11.512   3.585
   61    HA   GLU   9           HA       GLU   9  10.294  11.834   3.637
   62   1HB   GLU   9          1HB       GLU   9   9.152  14.405   4.338
   63   2HB   GLU   9          2HB       GLU   9  10.744  14.124   3.548
   64   1HG   GLU   9          1HG       GLU   9   9.473  12.611   1.826
   65   2HG   GLU   9          2HG       GLU   9   7.946  13.299   2.480
   66    H    ASP  10           H        ASP  10  11.016  10.303   4.850
   67    HA   ASP  10           HA       ASP  10  12.284   9.226   6.091
   68   1HB   ASP  10          1HB       ASP  10  13.861  11.679   6.121
   69   2HB   ASP  10          2HB       ASP  10  14.498  10.088   6.685
   70    H    MET  11           H        MET  11   9.983  10.322   7.383
   71    HA   MET  11           HA       MET  11  10.662   9.719  10.220
   72   1HB   MET  11          1HB       MET  11   8.131  11.082   9.141
   73   2HB   MET  11          2HB       MET  11   8.608  10.853  10.859
   74   1HG   MET  11          1HG       MET  11  10.683  12.306  10.335
   75   2HG   MET  11          2HG       MET  11   9.962  12.615   8.727
   76   1HE   MET  11          1HE       MET  11  10.020  14.974   8.804
   77   2HE   MET  11          2HE       MET  11   9.563  16.030  10.186
   78   3HE   MET  11          3HE       MET  11  10.913  14.853  10.356
   79    H    MET  12           H        MET  12  10.842   7.416   9.600
   80    HA   MET  12           HA       MET  12   8.425   6.023   8.872
   81   1HB   MET  12          1HB       MET  12  11.326   5.064   9.117
   82   2HB   MET  12          2HB       MET  12   9.946   4.112   8.460
   83   1HG   MET  12          1HG       MET  12   9.687   5.737   6.596
   84   2HG   MET  12          2HG       MET  12  11.059   6.706   7.212
   85   1HE   MET  12          1HE       MET  12  10.908   5.981   4.444
   86   2HE   MET  12          2HE       MET  12  12.460   6.641   5.035
   87   3HE   MET  12          3HE       MET  12  12.436   5.219   3.948
   88    H    GLU  13           H        GLU  13   7.416   4.442  10.106
   89    HA   GLU  13           HA       GLU  13   8.552   3.788  12.770
   90   1HB   GLU  13          1HB       GLU  13   6.493   4.139  13.947
   91   2HB   GLU  13          2HB       GLU  13   6.953   5.633  13.104
   92   1HG   GLU  13          1HG       GLU  13   5.206   5.285  11.366
   93   2HG   GLU  13          2HG       GLU  13   4.752   3.697  12.075
   94    H    GLU  14           H        GLU  14   6.244   2.199  13.539
   95    HA   GLU  14           HA       GLU  14   5.801   0.113  11.623
   96   1HB   GLU  14          1HB       GLU  14   8.280  -0.164  12.754
   97   2HB   GLU  14          2HB       GLU  14   7.239  -1.283  13.683
   98   1HG   GLU  14          1HG       GLU  14   7.382  -1.110  10.613
   99   2HG   GLU  14          2HG       GLU  14   8.207  -2.366  11.615
  100    H    ASN  15           H        ASN  15   3.884  -0.592  11.974
  101    HA   ASN  15           HA       ASN  15   2.811  -0.850  14.742
  102   1HB   ASN  15          1HB       ASN  15   1.280   0.030  12.224
  103   2HB   ASN  15          2HB       ASN  15   0.539  -0.361  13.815
  104   1HD2  ASN  15          1HD2      ASN  15   2.283   3.307  13.242
  105   2HD2  ASN  15          2HD2      ASN  15   2.166   2.101  11.974
  106   1HN   NH2  15          1HN       NH2  15   3.835  -2.629  11.981
  107   2HN   NH2  15          2HN       NH2  15   2.887  -4.009  12.309
   
  No H/Q in entry =         107
  Start of MODEL   18
    1   1H    MET   1          1H        MET   1   7.082   2.864   2.471
    2   2H    MET   1          2H        MET   1   7.758   2.082   1.163
    3   3H    MET   1          3H        MET   1   7.159   3.711   1.038
    4    HA   MET   1           HA       MET   1   5.010   3.201   1.095
    5   1HB   MET   1          1HB       MET   1   4.573   1.550  -0.737
    6   2HB   MET   1          2HB       MET   1   5.866   2.749  -1.070
    7   1HG   MET   1          1HG       MET   1   7.525   0.798  -0.312
    8   2HG   MET   1          2HG       MET   1   6.096  -0.247  -0.511
    9   1HE   MET   1          1HE       MET   1   8.436  -1.042  -1.680
   10   2HE   MET   1          2HE       MET   1   6.827  -1.742  -2.038
   11   3HE   MET   1          3HE       MET   1   7.985  -1.447  -3.381
   12    H    GLU   2           H        GLU   2   6.150  -0.251   1.587
   13    HA   GLU   2           HA       GLU   2   3.953  -0.635   3.485
   14   1HB   GLU   2          1HB       GLU   2   5.939  -2.503   2.119
   15   2HB   GLU   2          2HB       GLU   2   4.855  -3.040   3.456
   16   1HG   GLU   2          1HG       GLU   2   3.758  -3.635   1.371
   17   2HG   GLU   2          2HG       GLU   2   2.837  -2.258   2.081
   18    H    GLU   3           H        GLU   3   7.259  -0.157   3.213
   19    HA   GLU   3           HA       GLU   3   8.017  -0.124   6.053
   20   1HB   GLU   3          1HB       GLU   3  10.252  -0.560   5.257
   21   2HB   GLU   3          2HB       GLU   3   9.188  -1.668   4.338
   22   1HG   GLU   3          1HG       GLU   3  10.691   0.823   3.316
   23   2HG   GLU   3          2HG       GLU   3  10.790  -0.873   2.745
   24    H    LEU   4           H        LEU   4   9.709   1.817   6.432
   25    HA   LEU   4           HA       LEU   4   8.548   4.254   5.338
   26   1HB   LEU   4          1HB       LEU   4   8.959   3.491   7.824
   27   2HB   LEU   4          2HB       LEU   4  10.615   4.035   7.558
   28    HG   LEU   4           HG       LEU   4   9.371   5.781   8.633
   29   1HD1  LEU   4          1HD1      LEU   4  10.867   6.467   6.675
   30   2HD1  LEU   4          2HD1      LEU   4   9.369   6.645   5.677
   31   3HD1  LEU   4          3HD1      LEU   4   9.610   7.675   7.112
   32   1HD2  LEU   4          1HD2      LEU   4   7.070   4.962   8.078
   33   2HD2  LEU   4          2HD2      LEU   4   7.243   6.740   7.838
   34   3HD2  LEU   4          3HD2      LEU   4   7.221   5.641   6.411
   35    H    GLN   5           H        GLN   5   9.325   5.052   3.519
   36    HA   GLN   5           HA       GLN   5  12.191   5.752   3.384
   37   1HB   GLN   5          1HB       GLN   5  12.563   5.046   1.120
   38   2HB   GLN   5          2HB       GLN   5  12.045   3.630   2.089
   39   1HG   GLN   5          1HG       GLN   5   9.749   3.743   1.092
   40   2HG   GLN   5          2HG       GLN   5  10.194   5.207   0.151
   41   1HE2  GLN   5          1HE2      GLN   5  11.093   1.617  -1.387
   42   2HE2  GLN   5          2HE2      GLN   5  10.174   1.781   0.111
   43    H    ASP   6           H        ASP   6   8.928   6.213   2.493
   44    HA   ASP   6           HA       ASP   6   8.860   8.342   0.800
   45   1HB   ASP   6          1HB       ASP   6   6.520   7.563   2.617
   46   2HB   ASP   6          2HB       ASP   6   6.582   7.770   0.828
   47    H    ASP   7           H        ASP   7   8.148  10.455   0.900
   48    HA   ASP   7           HA       ASP   7   8.957  12.224   2.806
   49   1HB   ASP   7          1HB       ASP   7   6.835  12.668   0.604
   50   2HB   ASP   7          2HB       ASP   7   8.077  13.828   1.212
   51    H    TYR   8           H        TYR   8   7.539  10.917   4.614
   52    HA   TYR   8           HA       TYR   8   4.846  11.987   4.994
   53   1HB   TYR   8          1HB       TYR   8   4.347  10.202   6.251
   54   2HB   TYR   8          2HB       TYR   8   5.649   9.518   5.219
   55    HD1  TYR   8           HD1      TYR   8   8.153   9.786   6.268
   56    HD2  TYR   8           HD2      TYR   8   4.478   9.935   8.470
   57    HE1  TYR   8           HE1      TYR   8   9.348   9.292   8.333
   58    HE2  TYR   8           HE2      TYR   8   5.681   9.400  10.537
   59    HH   TYR   8           HH       TYR   8   8.236   9.752  11.395
   60    H    GLU   9           H        GLU   9   7.501  11.925   7.140
   61    HA   GLU   9           HA       GLU   9   8.062  12.720   9.013
   62   1HB   GLU   9          1HB       GLU   9   8.029  15.162   7.490
   63   2HB   GLU   9          2HB       GLU   9   8.793  15.019   9.117
   64   1HG   GLU   9          1HG       GLU   9  10.054  12.957   8.346
   65   2HG   GLU   9          2HG       GLU   9   9.383  13.156   6.698
   66    H    ASP  10           H        ASP  10   7.046  11.889  10.473
   67    HA   ASP  10           HA       ASP  10   5.730  11.316  11.957
   68   1HB   ASP  10          1HB       ASP  10   6.862  13.894  13.022
   69   2HB   ASP  10          2HB       ASP  10   6.135  12.608  14.062
   70    H    MET  11           H        MET  11   3.972  11.995  10.115
   71    HA   MET  11           HA       MET  11   1.598  12.950  11.618
   72   1HB   MET  11          1HB       MET  11   1.873  12.465   8.590
   73   2HB   MET  11          2HB       MET  11   0.517  13.261   9.461
   74   1HG   MET  11          1HG       MET  11   2.214  15.065  10.190
   75   2HG   MET  11          2HG       MET  11   3.398  14.283   9.102
   76   1HE   MET  11          1HE       MET  11   3.225  17.019   8.780
   77   2HE   MET  11          2HE       MET  11   4.015  15.941   7.586
   78   3HE   MET  11          3HE       MET  11   2.964  17.278   7.016
   79    H    MET  12           H        MET  12   3.047  10.131  11.593
   80    HA   MET  12           HA       MET  12   0.819   8.547  12.026
   81   1HB   MET  12          1HB       MET  12   0.974   6.901  10.122
   82   2HB   MET  12          2HB       MET  12   0.549   8.510   9.531
   83   1HG   MET  12          1HG       MET  12   2.732   8.950   8.639
   84   2HG   MET  12          2HG       MET  12   3.485   7.602   9.514
   85   1HE   MET  12          1HE       MET  12   4.673   6.335   8.152
   86   2HE   MET  12          2HE       MET  12   4.346   6.040   6.411
   87   3HE   MET  12          3HE       MET  12   4.530   7.711   7.016
   88    H    GLU  13           H        GLU  13   2.230   6.110  11.123
   89    HA   GLU  13           HA       GLU  13   4.729   5.820  12.565
   90   1HB   GLU  13          1HB       GLU  13   3.126   5.324  14.345
   91   2HB   GLU  13          2HB       GLU  13   2.059   4.414  13.228
   92   1HG   GLU  13          1HG       GLU  13   3.279   2.924  14.830
   93   2HG   GLU  13          2HG       GLU  13   3.737   2.525  13.145
   94    H    GLU  14           H        GLU  14   5.585   3.592  11.762
   95    HA   GLU  14           HA       GLU  14   5.614   3.374   8.986
   96   1HB   GLU  14          1HB       GLU  14   7.392   2.848  10.465
   97   2HB   GLU  14          2HB       GLU  14   6.559   1.340  10.880
   98   1HG   GLU  14          1HG       GLU  14   6.826   0.459   8.585
   99   2HG   GLU  14          2HG       GLU  14   7.236   2.094   7.956
  100    H    ASN  15           H        ASN  15   3.401   3.305   8.240
  101    HA   ASN  15           HA       ASN  15   2.278   0.562   7.942
  102   1HB   ASN  15          1HB       ASN  15   0.819   3.278   8.224
  103   2HB   ASN  15          2HB       ASN  15   0.033   1.743   7.716
  104   1HD2  ASN  15          1HD2      ASN  15   1.028   2.181  11.660
  105   2HD2  ASN  15          2HD2      ASN  15   1.827   3.215  10.483
  106   1HN   NH2  15          1HN       NH2  15   3.264   1.462   4.550
  107   2HN   NH2  15          2HN       NH2  15   3.813   0.574   5.955
   
  No H/Q in entry =         107
  Start of MODEL   19
    1   1H    MET   1          1H        MET   1  13.071  -3.303   9.481
    2   2H    MET   1          2H        MET   1  13.419  -1.670   9.728
    3   3H    MET   1          3H        MET   1  12.208  -2.416  10.665
    4    HA   MET   1           HA       MET   1  10.759  -2.619   8.834
    5   1HB   MET   1          1HB       MET   1  11.267  -0.173   9.731
    6   2HB   MET   1          2HB       MET   1  12.172   0.075   8.211
    7   1HG   MET   1          1HG       MET   1   9.961  -0.414   6.949
    8   2HG   MET   1          2HG       MET   1   9.173  -0.640   8.532
    9   1HE   MET   1          1HE       MET   1  11.716   1.910   6.749
   10   2HE   MET   1          2HE       MET   1  10.258   1.701   5.724
   11   3HE   MET   1          3HE       MET   1  10.589   3.277   6.508
   12    H    GLU   2           H        GLU   2  11.483  -1.052   6.198
   13    HA   GLU   2           HA       GLU   2  13.543  -2.527   4.907
   14   1HB   GLU   2          1HB       GLU   2  11.223  -3.927   4.910
   15   2HB   GLU   2          2HB       GLU   2  10.761  -2.762   3.634
   16   1HG   GLU   2          1HG       GLU   2  13.263  -4.627   3.630
   17   2HG   GLU   2          2HG       GLU   2  11.726  -4.920   2.735
   18    H    GLU   3           H        GLU   3  12.293  -1.351   2.298
   19    HA   GLU   3           HA       GLU   3  13.134   1.364   2.780
   20   1HB   GLU   3          1HB       GLU   3  13.006  -0.465   0.582
   21   2HB   GLU   3          2HB       GLU   3  12.245   1.062   0.057
   22   1HG   GLU   3          1HG       GLU   3  15.007   0.900   1.454
   23   2HG   GLU   3          2HG       GLU   3  14.771   0.900  -0.328
   24    H    LEU   4           H        LEU   4  12.134   3.225   1.831
   25    HA   LEU   4           HA       LEU   4   9.342   3.516   2.708
   26   1HB   LEU   4          1HB       LEU   4  11.449   4.580   3.707
   27   2HB   LEU   4          2HB       LEU   4  11.625   5.534   2.227
   28    HG   LEU   4           HG       LEU   4   9.519   6.779   2.778
   29   1HD1  LEU   4          1HD1      LEU   4   9.341   4.845   5.183
   30   2HD1  LEU   4          2HD1      LEU   4   8.359   6.343   4.975
   31   3HD1  LEU   4          3HD1      LEU   4   8.151   4.971   3.831
   32   1HD2  LEU   4          1HD2      LEU   4  11.441   6.378   5.155
   33   2HD2  LEU   4          2HD2      LEU   4  11.628   7.549   3.793
   34   3HD2  LEU   4          3HD2      LEU   4  10.285   7.737   4.985
   35    H    GLN   5           H        GLN   5   8.318   5.601   1.688
   36    HA   GLN   5           HA       GLN   5   8.647   6.151  -1.063
   37   1HB   GLN   5          1HB       GLN   5   6.510   5.443  -1.944
   38   2HB   GLN   5          2HB       GLN   5   7.359   3.997  -1.318
   39   1HG   GLN   5          1HG       GLN   5   5.891   4.000   0.733
   40   2HG   GLN   5          2HG       GLN   5   5.028   5.472   0.137
   41   1HE2  GLN   5          1HE2      GLN   5   3.062   3.731  -2.218
   42   2HE2  GLN   5          2HE2      GLN   5   3.543   5.290  -1.608
   43    H    ASP   6           H        ASP   6   6.687   7.754  -1.623
   44    HA   ASP   6           HA       ASP   6   6.795   9.996  -0.258
   45   1HB   ASP   6          1HB       ASP   6   4.465   8.914  -1.941
   46   2HB   ASP   6          2HB       ASP   6   4.964  10.642  -1.776
   47    H    ASP   7           H        ASP   7   3.986   7.974  -0.135
   48    HA   ASP   7           HA       ASP   7   2.186   9.219   1.411
   49   1HB   ASP   7          1HB       ASP   7   2.521   6.168   1.226
   50   2HB   ASP   7          2HB       ASP   7   0.989   7.117   1.340
   51    H    TYR   8           H        TYR   8   4.354   9.612   3.103
   52    HA   TYR   8           HA       TYR   8   3.340   8.486   5.656
   53   1HB   TYR   8          1HB       TYR   8   5.176   7.501   6.473
   54   2HB   TYR   8          2HB       TYR   8   5.367   7.100   4.730
   55    HD1  TYR   8           HD1      TYR   8   6.776   8.921   3.342
   56    HD2  TYR   8           HD2      TYR   8   6.940   8.400   7.591
   57    HE1  TYR   8           HE1      TYR   8   8.894  10.102   3.406
   58    HE2  TYR   8           HE2      TYR   8   9.052   9.570   7.679
   59    HH   TYR   8           HH       TYR   8  10.543  11.005   4.745
   60    H    GLU   9           H        GLU   9   5.825  10.641   4.733
   61    HA   GLU   9           HA       GLU   9   6.707  12.455   5.489
   62   1HB   GLU   9          1HB       GLU   9   4.169  13.618   4.694
   63   2HB   GLU   9          2HB       GLU   9   5.708  14.505   4.954
   64   1HG   GLU   9          1HG       GLU   9   6.781  12.632   3.373
   65   2HG   GLU   9          2HG       GLU   9   5.090  12.368   2.828
   66    H    ASP  10           H        ASP  10   7.639  12.385   7.273
   67    HA   ASP  10           HA       ASP  10   8.338  12.745   9.218
   68   1HB   ASP  10          1HB       ASP  10   6.292  14.991   9.300
   69   2HB   ASP  10          2HB       ASP  10   7.648  14.803  10.479
   70    H    MET  11           H        MET  11   5.804  10.974   8.927
   71    HA   MET  11           HA       MET  11   5.933   9.909  11.620
   72   1HB   MET  11          1HB       MET  11   3.445   9.783  11.878
   73   2HB   MET  11          2HB       MET  11   4.079  11.445  11.969
   74   1HG   MET  11          1HG       MET  11   3.262  12.071   9.823
   75   2HG   MET  11          2HG       MET  11   2.963  10.402   9.298
   76   1HE   MET  11          1HE       MET  11   1.087   9.021   9.594
   77   2HE   MET  11          2HE       MET  11   1.561   8.809  11.312
   78   3HE   MET  11          3HE       MET  11  -0.150   9.135  10.894
   79    H    MET  12           H        MET  12   5.658   7.669  11.602
   80    HA   MET  12           HA       MET  12   5.168   6.404   9.003
   81   1HB   MET  12          1HB       MET  12   7.046   5.617  11.262
   82   2HB   MET  12          2HB       MET  12   6.632   4.515   9.897
   83   1HG   MET  12          1HG       MET  12   7.443   6.269   8.267
   84   2HG   MET  12          2HG       MET  12   7.988   7.276   9.634
   85   1HE   MET  12          1HE       MET  12   9.532   6.404   7.138
   86   2HE   MET  12          2HE       MET  12  10.208   7.449   8.430
   87   3HE   MET  12          3HE       MET  12  11.161   6.061   7.806
   88    H    GLU  13           H        GLU  13   5.050   5.184  12.396
   89    HA   GLU  13           HA       GLU  13   2.600   3.669  11.779
   90   1HB   GLU  13          1HB       GLU  13   4.534   3.661  14.169
   91   2HB   GLU  13          2HB       GLU  13   3.119   2.551  13.985
   92   1HG   GLU  13          1HG       GLU  13   5.520   2.603  12.033
   93   2HG   GLU  13          2HG       GLU  13   5.357   1.507  13.452
   94    H    GLU  14           H        GLU  14   3.881   6.138  13.720
   95    HA   GLU  14           HA       GLU  14   2.556   6.840  15.803
   96   1HB   GLU  14          1HB       GLU  14   3.545   8.804  13.865
   97   2HB   GLU  14          2HB       GLU  14   3.226   9.102  15.603
   98   1HG   GLU  14          1HG       GLU  14   5.518   8.612  15.678
   99   2HG   GLU  14          2HG       GLU  14   4.801   6.985  15.989
  100    H    ASN  15           H        ASN  15   0.303   6.387  15.910
  101    HA   ASN  15           HA       ASN  15  -1.704   7.527  14.341
  102   1HB   ASN  15          1HB       ASN  15  -2.023   6.507  17.209
  103   2HB   ASN  15          2HB       ASN  15  -3.226   6.419  15.872
  104   1HD2  ASN  15          1HD2      ASN  15  -1.155   3.824  14.243
  105   2HD2  ASN  15          2HD2      ASN  15  -2.292   5.085  13.869
  106   1HN   NH2  15          1HN       NH2  15  -1.654  10.894  15.765
  107   2HN   NH2  15          2HN       NH2  15  -0.680   9.944  14.640
   
  No H/Q in entry =         107
  Start of MODEL   20
    1   1H    MET   1          1H        MET   1   8.809  -1.065   7.769
    2   2H    MET   1          2H        MET   1   7.533  -1.504   8.612
    3   3H    MET   1          3H        MET   1   8.013  -2.537   7.305
    4    HA   MET   1           HA       MET   1   6.132  -1.430   6.585
    5   1HB   MET   1          1HB       MET   1   5.504   0.828   6.820
    6   2HB   MET   1          2HB       MET   1   6.099   0.252   8.399
    7   1HG   MET   1          1HG       MET   1   7.133   2.227   8.457
    8   2HG   MET   1          2HG       MET   1   8.420   1.379   7.578
    9   1HE   MET   1          1HE       MET   1   5.600   3.992   7.682
   10   2HE   MET   1          2HE       MET   1   5.342   4.529   5.989
   11   3HE   MET   1          3HE       MET   1   4.791   2.906   6.500
   12    H    GLU   2           H        GLU   2   6.562  -2.306   4.825
   13    HA   GLU   2           HA       GLU   2   8.557  -1.727   2.936
   14   1HB   GLU   2          1HB       GLU   2   6.123  -3.615   2.911
   15   2HB   GLU   2          2HB       GLU   2   7.644  -3.793   1.969
   16   1HG   GLU   2          1HG       GLU   2   7.595  -5.411   3.830
   17   2HG   GLU   2          2HG       GLU   2   8.892  -4.205   4.151
   18    H    GLU   3           H        GLU   3   5.209  -1.059   3.244
   19    HA   GLU   3           HA       GLU   3   4.919   0.124   0.547
   20   1HB   GLU   3          1HB       GLU   3   3.378  -1.694   1.227
   21   2HB   GLU   3          2HB       GLU   3   2.753  -0.678   2.559
   22   1HG   GLU   3          1HG       GLU   3   1.834   0.969   0.892
   23   2HG   GLU   3          2HG       GLU   3   2.633   0.074  -0.458
   24    H    LEU   4           H        LEU   4   5.806   2.235   0.679
   25    HA   LEU   4           HA       LEU   4   5.029   4.017   2.807
   26   1HB   LEU   4          1HB       LEU   4   7.391   3.669   1.902
   27   2HB   LEU   4          2HB       LEU   4   6.849   4.387   0.358
   28    HG   LEU   4           HG       LEU   4   6.197   6.513   1.756
   29   1HD1  LEU   4          1HD1      LEU   4   7.863   4.966   3.856
   30   2HD1  LEU   4          2HD1      LEU   4   7.502   6.719   3.912
   31   3HD1  LEU   4          3HD1      LEU   4   6.157   5.535   4.037
   32   1HD2  LEU   4          1HD2      LEU   4   8.193   6.354   0.319
   33   2HD2  LEU   4          2HD2      LEU   4   8.529   7.292   1.828
   34   3HD2  LEU   4          3HD2      LEU   4   9.120   5.586   1.673
   35    H    GLN   5           H        GLN   5   3.887   5.852   2.555
   36    HA   GLN   5           HA       GLN   5   2.427   6.487   0.067
   37   1HB   GLN   5          1HB       GLN   5   0.506   7.128   1.576
   38   2HB   GLN   5          2HB       GLN   5   0.860   5.378   1.617
   39   1HG   GLN   5          1HG       GLN   5   1.754   7.419   3.791
   40   2HG   GLN   5          2HG       GLN   5   0.293   6.422   3.883
   41   1HE2  GLN   5          1HE2      GLN   5   2.226   3.340   4.288
   42   2HE2  GLN   5          2HE2      GLN   5   0.713   3.965   3.675
   43    H    ASP   6           H        ASP   6   1.882   8.854  -0.082
   44    HA   ASP   6           HA       ASP   6   3.970  10.516   0.271
   45   1HB   ASP   6          1HB       ASP   6   0.986  11.179  -0.075
   46   2HB   ASP   6          2HB       ASP   6   2.400  12.225  -0.531
   47    H    ASP   7           H        ASP   7   1.225  10.273   2.366
   48    HA   ASP   7           HA       ASP   7   1.577  12.484   4.073
   49   1HB   ASP   7          1HB       ASP   7  -0.300  11.138   5.347
   50   2HB   ASP   7          2HB       ASP   7  -0.616  11.686   3.668
   51    H    TYR   8           H        TYR   8   3.753  10.228   3.983
   52    HA   TYR   8           HA       TYR   8   4.107   9.409   6.717
   53   1HB   TYR   8          1HB       TYR   8   5.722   7.963   6.027
   54   2HB   TYR   8          2HB       TYR   8   4.754   8.130   4.527
   55    HD1  TYR   8           HD1      TYR   8   5.654   9.894   2.743
   56    HD2  TYR   8           HD2      TYR   8   7.938   8.481   6.087
   57    HE1  TYR   8           HE1      TYR   8   7.684  10.697   1.695
   58    HE2  TYR   8           HE2      TYR   8   9.976   9.295   5.037
   59    HH   TYR   8           HH       TYR   8  10.716  10.978   3.443
   60    H    GLU   9           H        GLU   9   5.905  11.580   4.796
   61    HA   GLU   9           HA       GLU   9   7.694  12.774   5.018
   62   1HB   GLU   9          1HB       GLU   9   5.641  14.381   6.267
   63   2HB   GLU   9          2HB       GLU   9   7.241  15.035   5.764
   64   1HG   GLU   9          1HG       GLU   9   6.879  13.894   3.464
   65   2HG   GLU   9          2HG       GLU   9   5.186  13.584   3.943
   66    H    ASP  10           H        ASP  10   9.124  11.462   5.739
   67    HA   ASP  10           HA       ASP  10  10.736  10.625   6.745
   68   1HB   ASP  10          1HB       ASP  10  11.301  13.529   7.313
   69   2HB   ASP  10          2HB       ASP  10  12.535  12.219   7.476
   70    H    MET  11           H        MET  11   8.592  10.116   8.078
   71    HA   MET  11           HA       MET  11   9.626   9.055  10.604
   72   1HB   MET  11          1HB       MET  11   6.830  10.285  10.064
   73   2HB   MET  11          2HB       MET  11   7.244   9.319  11.526
   74   1HG   MET  11          1HG       MET  11   8.922  11.025  12.202
   75   2HG   MET  11          2HG       MET  11   8.552  11.999  10.752
   76   1HE   MET  11          1HE       MET  11   6.706  13.390  10.272
   77   2HE   MET  11          2HE       MET  11   5.550  12.025  10.263
   78   3HE   MET  11          3HE       MET  11   5.151  13.522  11.161
   79    H    MET  12           H        MET  12   9.741   6.861  10.074
   80    HA   MET  12           HA       MET  12   7.740   5.749   8.239
   81   1HB   MET  12          1HB       MET  12  10.703   5.124   8.559
   82   2HB   MET  12          2HB       MET  12   9.574   4.096   7.605
   83   1HG   MET  12          1HG       MET  12   8.971   6.159   6.225
   84   2HG   MET  12          2HG       MET  12  10.308   7.028   7.040
   85   1HE   MET  12          1HE       MET  12   9.818   6.761   4.048
   86   2HE   MET  12          2HE       MET  12  11.282   7.595   4.668
   87   3HE   MET  12          3HE       MET  12  11.423   6.392   3.347
   88    H    GLU  13           H        GLU  13  10.071   4.055  10.335
   89    HA   GLU  13           HA       GLU  13   7.979   2.210  11.194
   90   1HB   GLU  13          1HB       GLU  13  10.483   1.840  10.237
   91   2HB   GLU  13          2HB       GLU  13  10.910   1.944  11.948
   92   1HG   GLU  13          1HG       GLU  13  10.556  -0.399  11.588
   93   2HG   GLU  13          2HG       GLU  13   8.950   0.081  12.255
   94    H    GLU  14           H        GLU  14  10.002   4.625  12.410
   95    HA   GLU  14           HA       GLU  14  10.424   4.611  14.992
   96   1HB   GLU  14          1HB       GLU  14   9.824   7.051  13.486
   97   2HB   GLU  14          2HB       GLU  14  10.807   6.897  14.976
   98   1HG   GLU  14          1HG       GLU  14  12.490   6.862  13.365
   99   2HG   GLU  14          2HG       GLU  14  12.180   5.098  13.582
  100    H    ASN  15           H        ASN  15   7.447   3.895  14.787
  101    HA   ASN  15           HA       ASN  15   5.899   5.933  16.117
  102   1HB   ASN  15          1HB       ASN  15   5.350   2.961  15.542
  103   2HB   ASN  15          2HB       ASN  15   4.136   4.143  16.156
  104   1HD2  ASN  15          1HD2      ASN  15   5.135   4.211  12.198
  105   2HD2  ASN  15          2HD2      ASN  15   5.960   3.116  13.279
  106   1HN   NH2  15          1HN       NH2  15   7.237   5.117  19.396
  107   2HN   NH2  15          2HN       NH2  15   7.677   6.051  17.963
   
  No H/Q in entry =         107