*HEADER    VIRUS/VIRAL PROTEIN                     01-FEB-07   2JNR              
*TITLE     DISCOVERY AND OPTIMIZATION OF A NATURAL HIV-1 ENTRY                   
*TITLE    2 INHIBITOR TARGETING THE GP41 FUSION PEPTIDE                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: VIR165;                                                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: ENV POLYPROTEIN;                                           
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 SYNONYM: FP1-23;                                                     
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: VIR-165 IS A MODIFIED FORM OF THE VIRUS-              
*SOURCE   4 INHIBITORY PEPTIDE (VIRIP) WHICH NATURALLY OCCURS IN HUMAN           
*SOURCE   5 PLASMA.;                                                             
*SOURCE   6 MOL_ID: 2;                                                           
*SOURCE   7 SYNTHETIC: YES                                                       
*KEYWDS    PEPTIDE COMPLEX                                                       
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.MUNCH, L.STANDKER, K.ADERMANN, A.SCHULZ, S.POHLMANN,                
*AUTHOR   2 C.CHAIPAN, T.BIET, T.PETERS, B.MEYER, D.WILHELM, H.LU,               
*AUTHOR   3 W.JING, S.JIANG, W.FORSSMANN, F.KIRCHHOFF                            
*REVDAT   1   08-MAY-07 2JNR    0                                                


006 ALA HN 002 VAL QG1 2.30
006 ALA QB 002 VAL QG1 1.95
003 GLY HN 006 ALA QB 2.30
023 SER QB 021 ALA QB 1.95
017 SER QB 021 ALA QB 2.00
003 GLY HN 001 ALA QB 2.30
019 MET QB 010 GLY QA 2.00
021 ALA HN 013 GLY HN 2.00
023 SER QB 021 ALA QB 1.55
#
111 CYS QB 107 SER HN 2.5
106 CYS QB 108 ILE HN 2.7
115 ASN QB 112 PHE HN 2.7 
117 PRO HA 115 ASN QB 2.7
111 CYS QB 116 LYS HN 2.7
106 CYS QB 111 CYS QB 4.0
#
011 PHE QD 119 VAL HN 5.0
012 LEU QD1 112 PHE QD 5.0

  Entry H atom name         Submitted Coord H atom name
    1   1H    LEU   1          1H        LEU   1 -13.227  -7.408   5.669
    2   2H    LEU   1          HN2       LEU   1 -13.431  -8.632   6.857
    3    HA   LEU   1           HA       LEU   1 -13.112  -5.654   7.385
    4   1HB   LEU   1          1HB       LEU   1 -14.762  -7.068   8.458
    5   2HB   LEU   1          2HB       LEU   1 -13.435  -8.069   9.193
    6    HG   LEU   1           HG       LEU   1 -14.216  -5.178   9.782
    7   1HD1  LEU   1          1HD1      LEU   1 -15.797  -6.984  10.681
    8   2HD1  LEU   1          2HD1      LEU   1 -14.509  -7.796  11.398
    9   3HD1  LEU   1          3HD1      LEU   1 -14.902  -6.093  11.856
   10   1HD2  LEU   1          1HD2      LEU   1 -11.651  -5.517  10.179
   11   2HD2  LEU   1          2HD2      LEU   1 -12.640  -5.429  11.740
   12   3HD2  LEU   1          3HD2      LEU   1 -11.997  -6.972  11.128
   13    H    GLU   2           H        GLU   2 -11.393  -8.770   8.607
   14    HA   GLU   2           HA       GLU   2  -9.028  -7.168   8.626
   15   1HB   GLU   2          1HB       GLU   2  -9.441  -9.038  10.056
   16   2HB   GLU   2          2HB       GLU   2  -9.296 -10.195   8.755
   17   1HG   GLU   2          1HG       GLU   2  -7.140 -10.162   9.865
   18   2HG   GLU   2          2HG       GLU   2  -6.809  -9.444   8.333
   19    HE2  GLU   2           HE2      GLU   2  -5.240  -6.743   9.492
   20    H    ALA   3           H        ALA   3 -10.406  -9.562   6.495
   21    HA   ALA   3           HA       ALA   3  -8.410 -10.113   4.709
   22   1HB   ALA   3          1HB       ALA   3 -11.515  -9.939   4.208
   23   2HB   ALA   3          2HB       ALA   3 -10.324 -10.348   2.946
   24   3HB   ALA   3          3HB       ALA   3 -10.344 -11.296   4.375
   25    H    ILE   4           H        ILE   4 -10.974  -7.454   4.645
   26    HA   ILE   4           HA       ILE   4  -9.257  -5.706   3.143
   27    HB   ILE   4           HB       ILE   4  -9.674  -6.782   1.269
   28   1HG1  ILE   4          1HG1      ILE   4 -10.890  -4.040   1.489
   29   2HG1  ILE   4          2HG1      ILE   4  -9.314  -4.512   0.925
   30   1HG2  ILE   4          1HG2      ILE   4 -11.812  -7.504   0.249
   31   2HG2  ILE   4          2HG2      ILE   4 -11.973  -7.899   1.997
   32   3HG2  ILE   4          3HG2      ILE   4 -12.597  -6.425   1.416
   33   1HD1  ILE   4          1HD1      ILE   4 -10.748  -4.092  -1.256
   34   2HD1  ILE   4          2HD1      ILE   4 -10.303  -5.871  -0.982
   35   3HD1  ILE   4          3HD1      ILE   4 -11.948  -5.179  -0.502
   36    HA   PRO   5           HA       PRO   5 -12.697  -3.473   5.612
   37   1HB   PRO   5          1HB       PRO   5 -11.063  -1.483   6.656
   38   2HB   PRO   5          2HB       PRO   5 -10.819  -3.199   6.880
   39   1HG   PRO   5          1HG       PRO   5  -9.508  -1.333   4.797
   40   2HG   PRO   5          2HG       PRO   5  -8.631  -2.164   6.128
   41   1HD   PRO   5          1HD       PRO   5  -9.045  -3.274   3.428
   42   2HD   PRO   5          2HD       PRO   5  -8.910  -4.198   4.989
   43    H    CYS   6           H        CYS   6 -12.652  -3.347   2.511
   44    HA   CYS   6           HA       CYS   6 -14.364  -0.799   2.553
   45   1HB   CYS   6          1HB       CYS   6 -11.532  -1.281   1.250
   46   2HB   CYS   6          2HB       CYS   6 -12.606   0.085   0.748
   47    H    SER   7           H        SER   7 -12.534  -2.089  -0.434
   48    HA   SER   7           HA       SER   7 -13.479  -3.316  -2.143
   49   1HB   SER   7          1HB       SER   7 -16.174  -3.426  -0.870
   50   2HB   SER   7          2HB       SER   7 -15.573  -4.332  -2.188
   51    HG   SER   7           HG       SER   7 -14.316  -4.646   0.280
   52    H    ILE   8           H        ILE   8 -15.258  -0.408  -0.871
   53    HA   ILE   8           HA       ILE   8 -15.712   0.488  -3.680
   54    HB   ILE   8           HB       ILE   8 -16.986   1.207  -1.067
   55   1HG1  ILE   8          1HG1      ILE   8 -18.090  -0.274  -3.606
   56   2HG1  ILE   8          2HG1      ILE   8 -17.524  -1.139  -2.213
   57   1HG2  ILE   8          1HG2      ILE   8 -16.911   3.141  -2.412
   58   2HG2  ILE   8          2HG2      ILE   8 -17.553   2.341  -3.808
   59   3HG2  ILE   8          3HG2      ILE   8 -18.596   2.590  -2.436
   60   1HD1  ILE   8          1HD1      ILE   8 -19.202  -0.360  -0.767
   61   2HD1  ILE   8          2HD1      ILE   8 -19.823   0.770  -1.970
   62   3HD1  ILE   8          3HD1      ILE   8 -19.807  -0.935  -2.231
   63    HA   PRO   9           HA       PRO   9 -13.612   4.338  -2.703
   64   1HB   PRO   9          1HB       PRO   9 -12.513   5.108  -0.150
   65   2HB   PRO   9          2HB       PRO   9 -14.292   5.246  -0.533
   66   1HG   PRO   9          1HG       PRO   9 -12.711   2.854   0.586
   67   2HG   PRO   9          2HG       PRO   9 -14.101   3.750   1.315
   68   1HD   PRO   9          1HD       PRO   9 -14.686   1.465   0.060
   69   2HD   PRO   9          2HD       PRO   9 -15.722   2.938  -0.235
   70    HA   PRO  10           HA       PRO  10  -9.775   2.570  -4.013
   71   1HB   PRO  10          1HB       PRO  10  -7.817   4.539  -3.653
   72   2HB   PRO  10          2HB       PRO  10  -9.062   4.474  -4.841
   73   1HG   PRO  10          1HG       PRO  10  -9.258   6.324  -2.301
   74   2HG   PRO  10          2HG       PRO  10  -9.471   6.751  -4.014
   75   1HD   PRO  10          1HD       PRO  10 -11.734   5.944  -2.371
   76   2HD   PRO  10          2HD       PRO  10 -11.707   5.450  -4.005
   77    H    CYS  11           H        CYS  11  -9.595   0.905  -2.104
   78    HA   CYS  11           HA       CYS  11  -7.983   1.721   0.260
   79   1HB   CYS  11          1HB       CYS  11 -10.046  -0.468  -0.095
   80   2HB   CYS  11          2HB       CYS  11  -8.902  -0.317   1.257
   81    H    PHE  12           H        PHE  12  -6.139  -0.102   0.830
   82    HA   PHE  12           HA       PHE  12  -6.095  -2.183  -1.224
   83   1HB   PHE  12          1HB       PHE  12  -3.747  -0.166  -0.671
   84   2HB   PHE  12          2HB       PHE  12  -3.429  -1.698  -1.465
   85    HD1  PHE  12           HD1      PHE  12  -4.977   1.782  -1.527
   86    HD2  PHE  12           HD2      PHE  12  -4.742  -1.960  -3.856
   87    HE1  PHE  12           HE1      PHE  12  -5.573   2.897  -3.767
   88    HE2  PHE  12           HE2      PHE  12  -5.644  -0.764  -5.761
   89    HZ   PHE  12           HZ       PHE  12  -6.221   1.548  -5.750
   90    H    ALA  13           H        ALA  13  -7.067  -2.878   1.177
   91    HA   ALA  13           HA       ALA  13  -6.591  -4.587   2.589
   92   1HB   ALA  13          1HB       ALA  13  -4.761  -5.728   3.008
   93   2HB   ALA  13          2HB       ALA  13  -4.461  -4.994   1.316
   94   3HB   ALA  13          3HB       ALA  13  -3.628  -4.321   2.755
   95    H    PHE  14           H        PHE  14  -4.615  -1.574   3.427
   96    HA   PHE  14           HA       PHE  14  -6.185  -1.345   6.008
   97   1HB   PHE  14          1HB       PHE  14  -3.110  -1.632   6.213
   98   2HB   PHE  14          2HB       PHE  14  -4.235  -1.432   7.468
   99    HD1  PHE  14           HD1      PHE  14  -2.470  -3.879   5.542
  100    HD2  PHE  14           HD2      PHE  14  -5.907  -3.195   7.904
  101    HE1  PHE  14           HE1      PHE  14  -2.575  -6.292   6.086
  102    HE2  PHE  14           HE2      PHE  14  -6.635  -5.591   7.606
  103    HZ   PHE  14           HZ       PHE  14  -4.951  -7.141   6.514
  104    H    ASN  15           H        ASN  15  -6.278   0.437   3.595
  105    HA   ASN  15           HA       ASN  15  -5.049   2.864   4.749
  106   1HB   ASN  15          1HB       ASN  15  -6.791   2.526   2.224
  107   2HB   ASN  15          2HB       ASN  15  -5.878   3.844   2.703
  108   1HD2  ASN  15          1HD2      ASN  15  -3.496   3.836   3.051
  109   2HD2  ASN  15          2HD2      ASN  15  -2.558   2.734   2.262
  110    H    LYS  16           H        LYS  16  -8.480   1.794   3.545
  111    HA   LYS  16           HA       LYS  16 -10.539   2.986   4.071
  112   1HB   LYS  16          1HB       LYS  16 -10.098   1.305   6.023
  113   2HB   LYS  16          2HB       LYS  16  -9.322   2.692   6.763
  114   1HG   LYS  16          1HG       LYS  16 -11.570   2.788   7.782
  115   2HG   LYS  16          2HG       LYS  16 -11.626   4.043   6.549
  116   1HD   LYS  16          1HD       LYS  16 -12.707   2.380   4.920
  117   2HD   LYS  16          2HD       LYS  16 -12.744   1.155   6.277
  118   1HE   LYS  16          1HE       LYS  16 -14.155   2.440   7.651
  119   2HE   LYS  16          2HE       LYS  16 -14.220   3.809   6.527
  120   1HZ   LYS  16          1HZ       LYS  16 -16.058   2.272   5.982
  121   2HZ   LYS  16          2HZ       LYS  16 -15.184   2.125   4.644
  122   3HZ   LYS  16          3HZ       LYS  16 -15.146   0.948   5.918
  123    HA   PRO  17           HA       PRO  17  -7.409   6.287   3.679
  124   1HB   PRO  17          1HB       PRO  17  -9.791   7.641   2.495
  125   2HB   PRO  17          2HB       PRO  17  -8.107   7.995   1.944
  126   1HG   PRO  17          1HG       PRO  17  -9.595   6.086   0.455
  127   2HG   PRO  17          2HG       PRO  17  -8.012   5.694   0.983
  128   1HD   PRO  17          1HD       PRO  17 -10.595   5.027   2.248
  129   2HD   PRO  17          2HD       PRO  17  -9.321   3.867   1.921
  130    H    PHE  18           H        PHE  18  -6.850   8.313   5.170
  131    HA   PHE  18           HA       PHE  18  -9.287   9.992   5.975
  132   1HB   PHE  18          1HB       PHE  18  -7.317   8.560   7.867
  133   2HB   PHE  18          2HB       PHE  18  -8.544   9.854   8.391
  134    HD1  PHE  18           HD1      PHE  18  -8.043   6.599   8.896
  135    HD2  PHE  18           HD2      PHE  18 -11.074   9.457   7.575
  136    HE1  PHE  18           HE1      PHE  18  -9.700   4.959   8.982
  137    HE2  PHE  18           HE2      PHE  18 -12.703   7.615   7.385
  138    HZ   PHE  18           HZ       PHE  18 -12.083   5.399   8.308
  139    H    VAL  19           H        VAL  19  -6.516  12.048   4.592
  140    HA   VAL  19           HA       VAL  19  -8.796  10.392   3.690
  141    HB   VAL  19           HB       VAL  19  -8.481  13.543   3.836
  142   1HG1  VAL  19          1HG1      VAL  19 -10.983  13.458   3.275
  143   2HG1  VAL  19          2HG1      VAL  19 -10.282  12.514   2.033
  144   3HG1  VAL  19          3HG1      VAL  19 -10.928  11.638   3.365
  145   1HG2  VAL  19          1HG2      VAL  19 -10.289  13.659   5.567
  146   2HG2  VAL  19          2HG2      VAL  19 -10.182  11.970   5.918
  147   3HG2  VAL  19          3HG2      VAL  19  -8.826  12.969   6.112
  148    H    PHE  20           H        PHE  20  -9.177  10.477   1.439
  149    HA   PHE  20           HA       PHE  20  -7.502  12.114  -0.256
  150   1HB   PHE  20          1HB       PHE  20  -5.949  10.286   0.797
  151   2HB   PHE  20          2HB       PHE  20  -6.972   9.179  -0.150
  152    HD1  PHE  20           HD1      PHE  20  -6.425   9.017  -2.553
  153    HD2  PHE  20           HD2      PHE  20  -4.567  12.081  -0.162
  154    HE1  PHE  20           HE1      PHE  20  -5.024   9.865  -4.555
  155    HE2  PHE  20           HE2      PHE  20  -3.007  12.536  -2.007
  156    HZ   PHE  20           HZ       PHE  20  -3.209  11.285  -4.204
  157    HXT  PHE  20           HXT      PHE  20  -9.484   8.893  -1.902
  158   1H    ALA 101          1H        ALA 101   2.224  -5.591  10.506
  159   2H    ALA 101          HN2       ALA 101   2.466  -6.645  11.815
  160    HA   ALA 101           HA       ALA 101   1.822  -4.800  13.424
  161   1HB   ALA 101          1HB       ALA 101   1.164  -3.325  10.584
  162   2HB   ALA 101          2HB       ALA 101   0.611  -2.873  12.276
  163   3HB   ALA 101          3HB       ALA 101   2.282  -2.850  11.764
  164    H    VAL 102           H        VAL 102  -0.485  -4.558  14.150
  165    HA   VAL 102           HA       VAL 102  -2.005  -6.819  13.192
  166    HB   VAL 102           HB       VAL 102  -2.690  -5.823  15.402
  167   1HG1  VAL 102          1HG1      VAL 102  -2.620  -3.509  14.952
  168   2HG1  VAL 102          2HG1      VAL 102  -4.011  -3.727  13.857
  169   3HG1  VAL 102          3HG1      VAL 102  -4.184  -3.955  15.596
  170   1HG2  VAL 102          1HG2      VAL 102  -5.234  -6.054  13.848
  171   2HG2  VAL 102          2HG2      VAL 102  -4.177  -7.415  13.898
  172   3HG2  VAL 102          3HG2      VAL 102  -4.804  -6.634  15.349
  173    H    GLY 103           H        GLY 103  -2.027  -3.530  12.309
  174   1HA   GLY 103          1HA       GLY 103  -2.792  -3.479   9.803
  175   2HA   GLY 103          2HA       GLY 103  -4.430  -3.900  10.642
  176    H    ILE 104           H        ILE 104  -5.874  -2.042  10.867
  177    HA   ILE 104           HA       ILE 104  -4.620   0.639  10.778
  178    HB   ILE 104           HB       ILE 104  -7.563  -0.105  11.352
  179   1HG1  ILE 104          1HG1      ILE 104  -6.943  -0.740   8.994
  180   2HG1  ILE 104          2HG1      ILE 104  -8.184   0.630   9.142
  181   1HG2  ILE 104          1HG2      ILE 104  -7.787   2.330  10.961
  182   2HG2  ILE 104          2HG2      ILE 104  -7.130   1.982  12.500
  183   3HG2  ILE 104          3HG2      ILE 104  -6.093   2.628  11.116
  184   1HD1  ILE 104          1HD1      ILE 104  -6.685   1.044   7.474
  185   2HD1  ILE 104          2HD1      ILE 104  -6.374   2.342   8.711
  186   3HD1  ILE 104          3HD1      ILE 104  -5.290   0.943   8.500
  187    H    GLY 105           H        GLY 105  -4.300   1.824  13.036
  188   1HA   GLY 105          1HA       GLY 105  -5.192   2.110  15.290
  189   2HA   GLY 105          2HA       GLY 105  -5.270   0.475  15.468
  190    H    ALA 106           H        ALA 106  -3.214  -0.820  14.716
  191    HA   ALA 106           HA       ALA 106  -1.021   0.243  16.288
  192   1HB   ALA 106          1HB       ALA 106  -0.762  -1.872  14.122
  193   2HB   ALA 106          2HB       ALA 106   0.531  -1.156  15.053
  194   3HB   ALA 106          3HB       ALA 106  -0.795  -2.160  15.893
  195    H    LEU 107           H        LEU 107  -1.768   0.096  12.751
  196    HA   LEU 107           HA       LEU 107   0.223   2.166  12.215
  197   1HB   LEU 107          1HB       LEU 107  -1.987   1.141  10.105
  198   2HB   LEU 107          2HB       LEU 107  -0.621   2.206   9.782
  199    HG   LEU 107           HG       LEU 107  -0.471  -0.691  10.881
  200   1HD1  LEU 107          1HD1      LEU 107  -0.099   0.250   7.980
  201   2HD1  LEU 107          2HD1      LEU 107   0.019  -1.443   8.595
  202   3HD1  LEU 107          3HD1      LEU 107  -1.525  -0.607   8.500
  203   1HD2  LEU 107          1HD2      LEU 107   1.956   0.750   9.325
  204   2HD2  LEU 107          2HD2      LEU 107   1.751   1.007  11.093
  205   3HD2  LEU 107          3HD2      LEU 107   1.939  -0.647  10.363
  206    H    PHE 108           H        PHE 108  -1.745   3.217  14.090
  207    HA   PHE 108           HA       PHE 108  -3.466   4.914  14.061
  208   1HB   PHE 108          1HB       PHE 108  -0.697   5.953  13.202
  209   2HB   PHE 108          2HB       PHE 108  -1.896   6.963  13.873
  210    HD1  PHE 108           HD1      PHE 108   0.417   4.203  14.351
  211    HD2  PHE 108           HD2      PHE 108  -2.546   6.301  16.509
  212    HE1  PHE 108           HE1      PHE 108   1.390   3.529  16.638
  213    HE2  PHE 108           HE2      PHE 108  -1.435   6.018  18.713
  214    HZ   PHE 108           HZ       PHE 108   0.874   4.811  18.581
  215    H    LEU 109           H        LEU 109  -5.143   4.584  12.476
  216    HA   LEU 109           HA       LEU 109  -6.486   5.442  10.721
  217   1HB   LEU 109          1HB       LEU 109  -4.153   7.455   9.940
  218   2HB   LEU 109          2HB       LEU 109  -5.767   7.360   9.548
  219    HG   LEU 109           HG       LEU 109  -5.389   9.192  11.057
  220   1HD1  LEU 109          1HD1      LEU 109  -7.271   7.119  12.330
  221   2HD1  LEU 109          2HD1      LEU 109  -7.565   8.928  12.468
  222   3HD1  LEU 109          3HD1      LEU 109  -7.656   8.049  10.909
  223   1HD2  LEU 109          1HD2      LEU 109  -4.641   7.184  13.210
  224   2HD2  LEU 109          2HD2      LEU 109  -3.565   8.505  12.558
  225   3HD2  LEU 109          3HD2      LEU 109  -5.079   8.815  13.578
  226    H    GLY 110           H        GLY 110  -2.837   4.487   9.589
  227   1HA   GLY 110          1HA       GLY 110  -2.481   3.459   7.672
  228   2HA   GLY 110          2HA       GLY 110  -4.146   2.905   7.489
  229    H    PHE 111           H        PHE 111  -1.997   5.981   7.581
  230    HA   PHE 111           HA       PHE 111  -4.172   7.598   6.131
  231   1HB   PHE 111          1HB       PHE 111  -1.107   7.838   6.359
  232   2HB   PHE 111          2HB       PHE 111  -2.180   9.059   5.680
  233    HD1  PHE 111           HD1      PHE 111  -0.753   7.739   8.811
  234    HD2  PHE 111           HD2      PHE 111  -4.146   9.998   7.157
  235    HE1  PHE 111           HE1      PHE 111  -0.885   8.964  10.759
  236    HE2  PHE 111           HE2      PHE 111  -4.402  11.026   9.464
  237    HZ   PHE 111           HZ       PHE 111  -2.592  11.057  10.954
  238    H    LEU 112           H        LEU 112  -4.856   7.211   3.973
  239    HA   LEU 112           HA       LEU 112  -2.942   5.828   2.201
  240   1HB   LEU 112          1HB       LEU 112  -5.251   5.848   1.558
  241   2HB   LEU 112          2HB       LEU 112  -5.365   7.687   1.262
  242    HG   LEU 112           HG       LEU 112  -3.677   7.452  -0.485
  243   1HD1  LEU 112          1HD1      LEU 112  -3.901   4.489   0.033
  244   2HD1  LEU 112          2HD1      LEU 112  -3.475   5.122  -1.531
  245   3HD1  LEU 112          3HD1      LEU 112  -2.352   5.559   0.009
  246   1HD2  LEU 112          1HD2      LEU 112  -6.126   5.537  -0.833
  247   2HD2  LEU 112          2HD2      LEU 112  -6.313   7.234  -1.141
  248   3HD2  LEU 112          3HD2      LEU 112  -5.226   6.227  -2.183
  249    H    GLY 113           H        GLY 113  -0.897   6.883   2.260
  250   1HA   GLY 113          1HA       GLY 113  -0.535   9.694   1.449
  251   2HA   GLY 113          2HA       GLY 113   0.487   8.795   2.560
  252    H    ALA 114           H        ALA 114   1.228   7.737  -1.430
  253    HA   ALA 114           HA       ALA 114  -1.418   9.155  -0.742
  254   1HB   ALA 114          1HB       ALA 114  -0.771  11.117  -1.908
  255   2HB   ALA 114          2HB       ALA 114   0.478  10.874  -0.648
  256   3HB   ALA 114          3HB       ALA 114   0.684  10.338  -2.507
  257    H    ALA 115           H        ALA 115  -0.924   6.633  -1.910
  258    HA   ALA 115           HA       ALA 115  -2.475   6.955  -4.181
  259   1HB   ALA 115          1HB       ALA 115   0.135   5.800  -4.907
  260   2HB   ALA 115          2HB       ALA 115  -1.077   6.358  -6.066
  261   3HB   ALA 115          3HB       ALA 115  -0.104   7.607  -5.295
  262    H    GLY 116           H        GLY 116  -0.297   4.224  -2.615
  263   1HA   GLY 116          1HA       GLY 116  -2.853   2.768  -2.432
  264   2HA   GLY 116          2HA       GLY 116  -1.726   2.393  -3.885
  265    H    SER 117           H        SER 117  -1.974   2.262  -0.263
  266    HA   SER 117           HA       SER 117  -0.665  -0.195  -0.516
  267   1HB   SER 117          1HB       SER 117   1.677   0.089   0.302
  268   2HB   SER 117          2HB       SER 117   1.432   1.660  -0.551
  269    HG   SER 117           HG       SER 117   2.064   1.876   1.764
  270    H    THR 118           H        THR 118   0.298  -1.016   1.884
  271    HA   THR 118           HA       THR 118  -2.021  -0.935   3.615
  272    HB   THR 118           HB       THR 118  -0.861  -1.279   5.475
  273    HG1  THR 118           HG1      THR 118   1.659  -1.230   5.548
  274   1HG2  THR 118          1HG2      THR 118   0.878  -2.750   3.294
  275   2HG2  THR 118          2HG2      THR 118   0.543  -3.286   4.946
  276   3HG2  THR 118          3HG2      THR 118  -0.846  -3.268   3.705
  277    H    MET 119           H        MET 119   0.844   1.557   4.005
  278    HA   MET 119           HA       MET 119  -1.425   3.282   4.941
  279   1HB   MET 119          1HB       MET 119  -0.030   4.313   6.622
  280   2HB   MET 119          2HB       MET 119  -0.408   2.528   7.053
  281   1HG   MET 119          1HG       MET 119   1.824   1.767   6.390
  282   2HG   MET 119          2HG       MET 119   2.283   3.465   5.900
  283   1HE   MET 119          1HE       MET 119   2.532   5.470   9.248
  284   2HE   MET 119          2HE       MET 119   2.937   5.454   7.487
  285   3HE   MET 119          3HE       MET 119   1.281   5.550   8.202
  286    H    GLY 120           H        GLY 120   0.004   3.141   2.248
  287   1HA   GLY 120          1HA       GLY 120   0.378   5.289   1.051
  288   2HA   GLY 120          2HA       GLY 120   1.290   5.956   2.399
  289    H    ALA 121           H        ALA 121   2.025   5.639  -0.551
  290    HA   ALA 121           HA       ALA 121   4.317   3.741  -0.278
  291   1HB   ALA 121          1HB       ALA 121   4.212   3.444  -2.840
  292   2HB   ALA 121          2HB       ALA 121   2.703   3.097  -2.018
  293   3HB   ALA 121          3HB       ALA 121   2.934   4.777  -2.718
  294    H    ARG 122           H        ARG 122   6.245   4.606  -1.606
  295    HA   ARG 122           HA       ARG 122   6.840   7.340  -0.781
  296   1HB   ARG 122          1HB       ARG 122   8.753   6.018  -1.296
  297   2HB   ARG 122          2HB       ARG 122   8.146   5.406  -2.875
  298   1HG   ARG 122          1HG       ARG 122   9.707   6.853  -3.560
  299   2HG   ARG 122          2HG       ARG 122   8.273   7.619  -3.938
  300   1HD   ARG 122          1HD       ARG 122   8.452   9.187  -1.921
  301   2HD   ARG 122          2HD       ARG 122   9.993   8.293  -1.523
  302    HE   ARG 122           HE       ARG 122  11.172   9.358  -3.135
  303   1HH1  ARG 122          2HH2      ARG 122   7.652  10.205  -3.598
  304   2HH1  ARG 122          1HH2      ARG 122   8.036  11.299  -4.880
  305   1HH2  ARG 122          2HH1      ARG 122  11.487  10.854  -4.954
  306   2HH2  ARG 122          1HH1      ARG 122  10.102  11.510  -5.707
  307    H    SER 123           H        SER 123   5.576   5.883  -4.007
  308    HA   SER 123           HA       SER 123   4.347   6.740  -5.553
  309   1HB   SER 123          1HB       SER 123   2.553   8.371  -4.773
  310   2HB   SER 123          2HB       SER 123   2.542   6.817  -3.844
  311    HG   SER 123           HG       SER 123   3.566   9.362  -2.984
  312    HXT  SER 123           HXT      SER 123   6.806   9.250  -5.930