*HEADER    METAL BINDING PROTEIN                   10-DEC-03   1RSW              
*TITLE     12-MER FROM SITE II CALBINDIN D9K (DKNGDGEVSFEE)                      
*TITLE    2 COORDINATION PB(II)                                                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: VITAMIN D-DEPENDENT CALCIUM-BINDING PROTEIN,               
*COMPND   3 INTESTINAL;                                                          
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 FRAGMENT: RESIDUES 57-68;                                            
*COMPND   6 SYNONYM: CABP, CALBINDIN D9K;                                        
*COMPND   7 ENGINEERED: YES;                                                     
*COMPND   8 OTHER_DETAILS: SECOND CALCIUM BINDING SITE (DKNGDGEVSFEE)            
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: OCCURS NATURALY IN MAMMALS CALCIUM BINDING            
*SOURCE   4 PROTEIN AS THE SECOND CALCIUM BINDING SITE. PURCHASED FROM           
*SOURCE   5 COMMONWEALTH BIOTECHNOLOGIES, INC. AS THE TRIFLUOROACETATE           
*SOURCE   6 SALT, PUR. MIN 95%                                                   
*KEYWDS    EF-HAND TOXIC METAL ION TRANSPORT MODEL OF ICABP                      
*KEYWDS   2 COORDINATION TOWARD LEAD                                             
*EXPDTA    NMR, 11 STRUCTURES                                                    
*AUTHOR    R.FERRARI, G.MENDOZA, T.JAMES, M.TONELLI, V.BASUS, L.GASQUE           
*REVDAT   1   26-JUL-05 1RSW    0                                                

    str   target     upper limits     lower limits    van der Waals
        function   #    sum   max   #    sum   max   #    sum   max
      1    13.21  17    9.4  0.82  24   14.2  1.94   2    2.5  0.27
      2    13.22  17    8.6  0.83  23   14.2  1.94   3    3.1  0.22
      3    13.23  17    8.6  0.83  23   14.2  1.94   3    3.1  0.23
      4    13.41  18    9.1  0.80  25   14.8  1.94   3    2.2  0.22
      5    13.47  17    9.2  0.83  24   14.5  1.94   3    2.7  0.24
      6    13.78  21   10.3  0.82  21   13.8  1.94   1    2.6  0.26
      7    13.78  21   10.3  0.82  21   13.8  1.94   1    2.6  0.26
      8    13.79  21   10.3  0.82  21   13.8  1.94   1    2.6  0.26
      9    13.80  22   10.4  0.82  24   13.8  1.94   1    2.5  0.25
     10    13.80  22   10.4  0.82  24   13.8  1.94   1    2.5  0.25
     11    13.80  22   10.4  0.82  24   13.8  1.94   1    2.5  0.25
     12    13.80  22   10.4  0.82  24   13.8  1.94   1    2.5  0.25
     13    13.93  21   10.2  0.82  21   13.9  1.94   1    2.6  0.28
     14    13.94  20   10.9  0.96  23   13.7  1.95   0    2.5  0.17
     15    13.94  21   10.4  0.82  23   13.8  1.94   2    2.8  0.25
     16    13.95  21   10.2  0.82  22   13.9  1.94   1    2.6  0.28
     17    13.97  20   10.3  0.81  23   13.8  1.94   4    3.7  0.27
     18    13.98  21   10.3  0.82  22   13.9  1.94   2    3.7  0.26
     19    14.14  18    9.7  0.81  23   14.1  1.97   5    3.8  0.34
     20    14.14  18    9.7  0.81  24   14.1  1.97   5    3.8  0.35
     21    14.19  22   11.0  0.95  24   13.7  1.94   2    3.3  0.29
     22    14.22  19   10.2  0.82  23   14.4  1.94   3    3.5  0.34
     23    14.23  21    9.7  0.92  24   13.7  1.98   4    4.0  0.50
     24    14.24  21   10.8  0.81  22   13.1  1.94   1    2.2  0.26
     25    14.24  21   10.8  0.81  22   13.1  1.94   1    2.2  0.26
     26    14.25  21    9.8  0.88  23   13.8  1.99   3    4.4  0.57
     27    14.29  18    9.6  0.80  23   14.2  1.97   6    3.8  0.35
     28    14.35  22   10.6  0.86  22   14.0  1.95   2    3.2  0.22
     29    14.39  20   10.6  0.81  20   13.2  1.94   2    2.3  0.29
     30    14.41  20   11.4  0.99  23   13.4  1.94   1    3.2  0.21
     31    14.57  22   11.7  0.98  24   13.2  1.94   3    3.9  0.29
     32    14.77  18   11.0  0.99  23   13.6  1.97   4    4.1  0.35
     33    14.84  23   10.9  0.93  21   13.2  1.94   5    4.5  0.44
     34    15.00  21   10.3  0.81  25   14.4  1.95   4    3.7  0.41
     35    15.06  21   10.6  0.86  20   13.6  1.95   4    3.7  0.33
     36    15.14  21   10.4  0.81  23   14.5  1.97   6    4.5  0.36
     37    15.17  22   11.8  0.94  22   13.5  1.95   3    4.6  0.23
     38    16.10  21   11.4  0.99  23   13.7  1.97   7    6.2  0.36
     39    16.27  26   11.8  0.89  20   13.5  1.97   9    6.1  0.39
     40    16.34  26   12.2  0.84  24   14.3  1.95   6    5.0  0.44
     41    16.43  25   12.2  0.81  23   14.5  1.95   6    4.7  0.43
     42    17.04  25   12.4  0.80  19   14.1  1.98   7    5.5  0.38
     43    17.75  23   12.8  0.79  21   14.5  1.96   6    4.4  0.30
     44    18.70  23   12.7  0.86  19   14.9  1.95   6    5.1  0.27
     45    18.99  26   13.2  0.86  21   15.6  1.94   5    4.7  0.33
     46    19.09  26   13.0  0.85  20   15.2  1.95   6    5.7  0.35
     47    19.37  23   12.4  1.10  23   14.7  1.96  11    5.3  0.43
     48    19.43  23   13.6  1.07  21   13.7  1.94   6    5.0  0.43
     49    21.41  29   15.6  1.17  23   15.5  1.96   6    5.7  0.36
     50    22.05  26   16.1  1.12  22   13.2  1.96  12    7.6  0.46
 
    Ave    15.23  21   11.0  0.87  22   14.0  1.95   4    3.8  0.32
    +/-     2.14   3    1.5  0.09   1    0.6  0.01   3    1.3  0.08
    Min    13.21  17    8.6  0.79  19   13.1  1.94   0    2.2  0.17
    Max    22.05  29   16.1  1.17  25   15.6  1.99  12    7.6  0.57


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ASP   1           H        ASP   1  -5.597   0.389   2.380
    2    HA   ASP   1           HA       ASP   1  -3.015  -0.407   1.547
    3   2HB   ASP   1          2HB       ASP   1  -4.000  -2.251   2.480
    4    H    LYS   2           H        LYS   2  -2.675  -1.566  -0.630
    5    HA   LYS   2           HA       LYS   2  -2.687  -1.568  -2.836
    6   2HB   LYS   2          2HB       LYS   2  -5.445  -0.871  -3.390
    7   2HG   LYS   2          2HG       LYS   2  -3.528  -3.153  -3.734
    8   2HD   LYS   2          2HD       LYS   2  -5.381  -4.631  -4.538
    9   2HE   LYS   2          2HE       LYS   2  -5.981  -3.851  -1.660
   10   1HZ   LYS   2          1HZ       LYS   2  -6.595  -5.989  -1.497
   11   2HZ   LYS   2          2HZ       LYS   2  -6.893  -5.831  -3.095
   12   3HZ   LYS   2          3HZ       LYS   2  -5.513  -6.542  -2.588
   13    H    ASN   3           H        ASN   3  -3.541   1.182  -1.001
   14    HA   ASN   3           HA       ASN   3  -2.263   2.887  -2.748
   15   2HB   ASN   3          2HB       ASN   3  -5.289   2.806  -2.955
   16   1HD2  ASN   3          1HD2      ASN   3  -6.438   4.544  -2.670
   17   2HD2  ASN   3          2HD2      ASN   3  -5.914   6.191  -2.787
   18    H    GLY   4           H        GLY   4  -4.472   2.142  -0.092
   19   1HA   GLY   4          1HA       GLY   4  -4.869   4.563   1.150
   20   2HA   GLY   4          2HA       GLY   4  -4.710   3.019   1.964
   21    H    ASP   5           H        ASP   5  -1.872   2.733   0.733
   22    HA   ASP   5           HA       ASP   5  -0.601   4.644   2.531
   23   2HB   ASP   5          2HB       ASP   5   0.139   1.739   1.947
   24    H    GLY   6           H        GLY   6  -0.417   2.562  -0.416
   25   1HA   GLY   6          1HA       GLY   6   0.624   4.350  -2.163
   26   2HA   GLY   6          2HA       GLY   6   2.047   3.741  -1.342
   27    H    GLU   7           H        GLU   7  -0.679   2.934  -3.477
   28    HA   GLU   7           HA       GLU   7  -1.117   1.225  -4.750
   29   2HB   GLU   7          2HB       GLU   7   0.836   0.177  -5.950
   30   2HG   GLU   7          2HG       GLU   7   1.417   2.138  -7.122
   31    H    VAL   8           H        VAL   8  -1.357   0.621  -2.007
   32    HA   VAL   8           HA       VAL   8  -1.959  -1.329  -1.002
   33    HB   VAL   8           HB       VAL   8  -1.322  -2.416  -3.299
   34   1HG1  VAL   8          1HG1      VAL   8   0.712  -3.344  -3.564
   35   2HG1  VAL   8          2HG1      VAL   8   1.221  -2.238  -2.266
   36   3HG1  VAL   8          3HG1      VAL   8   0.776  -3.918  -1.880
   37   1HG2  VAL   8          1HG2      VAL   8  -1.479  -3.835  -0.628
   38   2HG2  VAL   8          2HG2      VAL   8  -2.781  -3.542  -1.806
   39   3HG2  VAL   8          3HG2      VAL   8  -1.484  -4.701  -2.183
   40    H    SER   9           H        SER   9   0.721   0.555  -1.065
   41    HA   SER   9           HA       SER   9   2.779  -0.457   0.135
   42   2HB   SER   9          2HB       SER   9   2.762   1.636   1.688
   43    HG   SER   9           HG       SER   9   3.529   2.749   0.004
   44    H    PHE  10           H        PHE  10  -0.364   0.160   1.826
   45    HA   PHE  10           HA       PHE  10   0.550  -0.778   4.325
   46   2HB   PHE  10          2HB       PHE  10  -1.989   0.003   2.907
   47    HD1  PHE  10           1HD      PHE  10  -4.235  -0.390   3.597
   48    HD2  PHE  10           2HD      PHE  10  -1.032  -2.279   5.641
   49    HE1  PHE  10           1HE      PHE  10  -5.868  -1.901   4.761
   50    HE2  PHE  10           2HE      PHE  10  -2.664  -3.790   6.804
   51    HZ   PHE  10           HZ       PHE  10  -5.062  -3.583   6.351
   52    H    GLU  11           H        GLU  11  -1.511  -2.253   1.723
   53    HA   GLU  11           HA       GLU  11  -1.367  -4.762   3.123
   54   2HB   GLU  11          2HB       GLU  11  -2.710  -5.309   0.788
   55   2HG   GLU  11          2HG       GLU  11  -4.766  -4.989   2.078
   56    H    GLU  12           H        GLU  12   0.816  -3.146   1.362
   57    HA   GLU  12           HA       GLU  12   1.449  -5.244  -0.499
   58   2HB   GLU  12          2HB       GLU  12   3.170  -2.808   0.043
   59   2HG   GLU  12          2HG       GLU  12   4.005  -3.182  -2.083
  Start of MODEL    2
    1   1H    ASP   1           H        ASP   1  -4.370   2.763   2.468
    2    HA   ASP   1           HA       ASP   1  -3.044   0.264   2.412
    3   2HB   ASP   1          2HB       ASP   1  -4.393   0.216   4.256
    4    H    LYS   2           H        LYS   2  -2.836  -0.058   0.037
    5    HA   LYS   2           HA       LYS   2  -3.736  -1.583  -1.508
    6   2HB   LYS   2          2HB       LYS   2  -6.430  -0.289  -1.442
    7   2HG   LYS   2          2HG       LYS   2  -5.217  -3.005  -2.034
    8   2HD   LYS   2          2HD       LYS   2  -7.263  -4.120  -1.849
    9   2HE   LYS   2          2HE       LYS   2  -7.767  -1.976   0.255
   10   1HZ   LYS   2          1HZ       LYS   2  -8.529  -4.707  -0.204
   11   2HZ   LYS   2          2HZ       LYS   2  -8.099  -4.359   1.334
   12   3HZ   LYS   2          3HZ       LYS   2  -9.309  -3.529   0.617
   13    H    ASN   3           H        ASN   3  -2.316   0.948  -1.511
   14    HA   ASN   3           HA       ASN   3  -1.633   1.744  -3.641
   15   2HB   ASN   3          2HB       ASN   3  -4.627   2.311  -3.947
   16   1HD2  ASN   3          1HD2      ASN   3  -1.852   2.046  -6.131
   17   2HD2  ASN   3          2HD2      ASN   3  -2.003   3.600  -6.882
   18    H    GLY   4           H        GLY   4  -2.882   2.577  -0.727
   19   1HA   GLY   4          1HA       GLY   4  -2.425   5.474  -1.129
   20   2HA   GLY   4          2HA       GLY   4  -3.681   4.843  -0.082
   21    H    ASP   5           H        ASP   5  -2.476   2.732   1.263
   22    HA   ASP   5           HA       ASP   5  -0.891   4.158   3.091
   23   2HB   ASP   5          2HB       ASP   5  -1.586   1.202   2.796
   24    H    GLY   6           H        GLY   6  -0.344   1.474   0.705
   25   1HA   GLY   6          1HA       GLY   6   2.553   2.054   0.831
   26   2HA   GLY   6          2HA       GLY   6   1.928   0.416   0.810
   27    H    GLU   7           H        GLU   7  -0.259   0.738  -1.031
   28    HA   GLU   7           HA       GLU   7  -0.323   1.910  -3.220
   29   2HB   GLU   7          2HB       GLU   7   1.578   0.737  -4.729
   30   2HG   GLU   7          2HG       GLU   7   1.946   2.963  -4.984
   31    H    VAL   8           H        VAL   8  -1.203  -0.467  -1.556
   32    HA   VAL   8           HA       VAL   8  -2.618  -1.824  -3.477
   33    HB   VAL   8           HB       VAL   8  -0.306  -2.594  -4.129
   34   1HG1  VAL   8          1HG1      VAL   8   1.035  -3.819  -2.765
   35   2HG1  VAL   8          2HG1      VAL   8   0.148  -2.949  -1.490
   36   3HG1  VAL   8          3HG1      VAL   8  -0.333  -4.603  -1.939
   37   1HG2  VAL   8          1HG2      VAL   8  -1.383  -4.299  -5.082
   38   2HG2  VAL   8          2HG2      VAL   8  -1.509  -5.152  -3.524
   39   3HG2  VAL   8          3HG2      VAL   8  -2.760  -3.979  -4.001
   40    H    SER   9           H        SER   9  -2.337  -0.659  -0.620
   41    HA   SER   9           HA       SER   9  -3.931  -1.101   0.967
   42   2HB   SER   9          2HB       SER   9  -3.336  -4.071   0.641
   43    HG   SER   9           HG       SER   9  -5.262  -4.332   1.825
   44    H    PHE  10           H        PHE  10  -1.523  -0.102   1.419
   45    HA   PHE  10           HA       PHE  10   0.149   0.093   2.842
   46   2HB   PHE  10          2HB       PHE  10  -1.737  -0.217   4.480
   47    HD1  PHE  10           1HD      PHE  10   0.082  -3.475   4.566
   48    HD2  PHE  10           2HD      PHE  10  -3.667  -1.486   4.542
   49    HE1  PHE  10           1HE      PHE  10  -1.087  -5.673   4.890
   50    HE2  PHE  10           2HE      PHE  10  -4.835  -3.684   4.865
   51    HZ   PHE  10           HZ       PHE  10  -3.532  -5.751   5.036
   52    H    GLU  11           H        GLU  11  -0.657  -2.995   1.524
   53    HA   GLU  11           HA       GLU  11   1.501  -4.419   2.651
   54   2HB   GLU  11          2HB       GLU  11  -0.759  -4.966   0.962
   55   2HG   GLU  11          2HG       GLU  11   1.247  -4.900  -0.777
   56    H    GLU  12           H        GLU  12   1.476  -1.805   0.591
   57    HA   GLU  12           HA       GLU  12   3.830  -2.791  -0.824
   58   2HB   GLU  12          2HB       GLU  12   2.088  -0.447  -1.679
   59   2HG   GLU  12          2HG       GLU  12   4.172  -0.353  -2.827
  Start of MODEL    3
    1   1H    ASP   1           H        ASP   1  -5.950  -1.803   2.527
    2    HA   ASP   1           HA       ASP   1  -3.280  -1.164   1.872
    3   2HB   ASP   1          2HB       ASP   1  -3.160  -3.331   2.544
    4    H    LYS   2           H        LYS   2  -3.623   0.326   0.014
    5    HA   LYS   2           HA       LYS   2  -3.266  -0.726  -2.443
    6   2HB   LYS   2          2HB       LYS   2  -5.878  -0.020  -3.129
    7   2HG   LYS   2          2HG       LYS   2  -4.305  -2.589  -2.864
    8   2HD   LYS   2          2HD       LYS   2  -6.392  -3.535  -4.222
    9   2HE   LYS   2          2HE       LYS   2  -6.709  -3.256  -1.208
   10   1HZ   LYS   2          1HZ       LYS   2  -6.919  -5.812  -2.270
   11   2HZ   LYS   2          2HZ       LYS   2  -8.084  -4.915  -1.560
   12   3HZ   LYS   2          3HZ       LYS   2  -7.852  -4.823  -3.173
   13    H    ASN   3           H        ASN   3  -1.890   1.054  -2.564
   14    HA   ASN   3           HA       ASN   3  -1.346   3.062  -3.206
   15   2HB   ASN   3          2HB       ASN   3  -4.345   3.288  -3.584
   16   1HD2  ASN   3          1HD2      ASN   3  -5.185   5.088  -2.822
   17   2HD2  ASN   3          2HD2      ASN   3  -4.562   6.691  -3.027
   18    H    GLY   4           H        GLY   4  -3.605   2.425  -0.612
   19   1HA   GLY   4          1HA       GLY   4  -3.768   4.941   0.625
   20   2HA   GLY   4          2HA       GLY   4  -3.995   3.378   1.385
   21    H    ASP   5           H        ASP   5  -1.196   2.495   0.468
   22    HA   ASP   5           HA       ASP   5   0.313   4.174   2.308
   23   2HB   ASP   5          2HB       ASP   5   0.603   1.150   2.028
   24    H    GLY   6           H        GLY   6   0.659   1.353   0.009
   25   1HA   GLY   6          1HA       GLY   6   2.496   2.888  -1.648
   26   2HA   GLY   6          2HA       GLY   6   3.181   1.505  -0.819
   27    H    GLU   7           H        GLU   7   0.152   2.317  -2.672
   28    HA   GLU   7           HA       GLU   7  -0.737   1.363  -4.426
   29   2HB   GLU   7          2HB       GLU   7   0.519  -0.685  -5.501
   30   2HG   GLU   7          2HG       GLU   7   1.995   0.814  -6.700
   31    H    VAL   8           H        VAL   8  -0.769   0.394  -1.445
   32    HA   VAL   8           HA       VAL   8  -2.792  -1.519  -1.805
   33    HB   VAL   8           HB       VAL   8  -0.861  -2.998  -0.293
   34   1HG1  VAL   8          1HG1      VAL   8  -1.320  -4.654  -2.230
   35   2HG1  VAL   8          2HG1      VAL   8  -2.682  -4.159  -1.196
   36   3HG1  VAL   8          3HG1      VAL   8  -2.476  -3.430  -2.806
   37   1HG2  VAL   8          1HG2      VAL   8   0.064  -2.724  -3.140
   38   2HG2  VAL   8          2HG2      VAL   8   0.646  -1.580  -1.907
   39   3HG2  VAL   8          3HG2      VAL   8   0.940  -3.325  -1.712
   40    H    SER   9           H        SER   9  -2.359   1.040  -0.530
   41    HA   SER   9           HA       SER   9  -2.358   2.060   1.429
   42   2HB   SER   9          2HB       SER   9  -4.270   0.236   2.710
   43    HG   SER   9           HG       SER   9  -5.534   2.072   2.711
   44    H    PHE  10           H        PHE  10  -0.346  -0.160   1.258
   45    HA   PHE  10           HA       PHE  10   1.157  -0.288   3.165
   46   2HB   PHE  10          2HB       PHE  10  -1.054  -0.008   4.623
   47    HD1  PHE  10           1HD      PHE  10  -3.167  -0.904   4.775
   48    HD2  PHE  10           2HD      PHE  10   0.139  -3.550   4.507
   49    HE1  PHE  10           1HE      PHE  10  -4.716  -2.864   5.017
   50    HE2  PHE  10           2HE      PHE  10  -1.410  -5.511   4.748
   51    HZ   PHE  10           HZ       PHE  10  -3.819  -5.144   5.000
   52    H    GLU  11           H        GLU  11  -1.385  -2.513   1.958
   53    HA   GLU  11           HA       GLU  11  -0.201  -4.893   2.480
   54   2HB   GLU  11          2HB       GLU  11  -2.012  -3.887   0.295
   55   2HG   GLU  11          2HG       GLU  11  -0.558  -5.549  -0.853
   56    H    GLU  12           H        GLU  12   1.322  -2.386   0.956
   57    HA   GLU  12           HA       GLU  12   2.744  -4.123  -0.891
   58   2HB   GLU  12          2HB       GLU  12   2.118  -1.217  -0.799
   59   2HG   GLU  12          2HG       GLU  12   4.485  -0.897  -0.592
  Start of MODEL    4
    1   1H    ASP   1           H        ASP   1  -5.107   3.729   1.128
    2    HA   ASP   1           HA       ASP   1  -3.902   1.186   1.055
    3   2HB   ASP   1          2HB       ASP   1  -6.019   0.679   1.681
    4    H    LYS   2           H        LYS   2  -2.999   0.240  -0.780
    5    HA   LYS   2           HA       LYS   2  -2.883  -0.456  -2.907
    6   2HB   LYS   2          2HB       LYS   2  -4.751   1.433  -4.164
    7   2HG   LYS   2          2HG       LYS   2  -4.147  -1.522  -4.102
    8   2HD   LYS   2          2HD       LYS   2  -6.176  -2.071  -5.307
    9   2HE   LYS   2          2HE       LYS   2  -7.287  -0.297  -3.124
   10   1HZ   LYS   2          1HZ       LYS   2  -8.884  -1.785  -3.266
   11   2HZ   LYS   2          2HZ       LYS   2  -8.147  -2.460  -4.558
   12   3HZ   LYS   2          3HZ       LYS   2  -7.859  -3.039  -3.058
   13    H    ASN   3           H        ASN   3  -1.593   1.889  -1.445
   14    HA   ASN   3           HA       ASN   3   0.333   2.534  -3.069
   15   2HB   ASN   3          2HB       ASN   3  -2.105   4.157  -3.835
   16   1HD2  ASN   3          1HD2      ASN   3  -1.951   6.192  -3.164
   17   2HD2  ASN   3          2HD2      ASN   3  -0.620   7.263  -3.451
   18    H    GLY   4           H        GLY   4  -2.105   3.521  -0.744
   19   1HA   GLY   4          1HA       GLY   4  -0.140   5.293   0.581
   20   2HA   GLY   4          2HA       GLY   4  -1.845   5.685   0.477
   21    H    ASP   5           H        ASP   5  -2.163   2.480   0.659
   22    HA   ASP   5           HA       ASP   5  -1.325   1.393   2.859
   23   2HB   ASP   5          2HB       ASP   5  -1.788   3.108   4.407
   24    H    GLY   6           H        GLY   6  -2.276   0.199   0.749
   25   1HA   GLY   6          1HA       GLY   6  -4.781  -1.040   1.575
   26   2HA   GLY   6          2HA       GLY   6  -4.802  -0.201   0.037
   27    H    GLU   7           H        GLU   7  -2.459  -0.699  -1.213
   28    HA   GLU   7           HA       GLU   7  -1.728  -3.436  -0.889
   29   2HB   GLU   7          2HB       GLU   7  -2.662  -4.364  -2.794
   30   2HG   GLU   7          2HG       GLU   7  -4.958  -3.132  -3.251
   31    H    VAL   8           H        VAL   8  -1.360  -0.199  -2.067
   32    HA   VAL   8           HA       VAL   8   1.211  -0.936  -3.285
   33    HB   VAL   8           HB       VAL   8  -0.402   1.565  -3.790
   34   1HG1  VAL   8          1HG1      VAL   8   1.755   2.027  -4.493
   35   2HG1  VAL   8          2HG1      VAL   8   2.083   0.340  -4.959
   36   3HG1  VAL   8          3HG1      VAL   8   1.036   1.358  -5.978
   37   1HG2  VAL   8          1HG2      VAL   8  -1.727  -0.407  -4.452
   38   2HG2  VAL   8          2HG2      VAL   8  -1.193   0.537  -5.863
   39   3HG2  VAL   8          3HG2      VAL   8  -0.366  -0.982  -5.445
   40    H    SER   9           H        SER   9  -0.034  -0.068  -0.414
   41    HA   SER   9           HA       SER   9   2.327   1.487   0.191
   42   2HB   SER   9          2HB       SER   9   0.233   2.589   1.791
   43    HG   SER   9           HG       SER   9   2.238   3.603   0.816
   44    H    PHE  10           H        PHE  10  -0.760   0.234   1.675
   45    HA   PHE  10           HA       PHE  10   0.657  -0.526   4.050
   46   2HB   PHE  10          2HB       PHE  10  -1.942   0.194   3.321
   47    HD1  PHE  10           1HD      PHE  10  -4.090  -0.680   2.962
   48    HD2  PHE  10           2HD      PHE  10  -0.896  -3.324   3.860
   49    HE1  PHE  10           1HE      PHE  10  -5.558  -2.640   2.411
   50    HE2  PHE  10           2HE      PHE  10  -2.364  -5.285   3.309
   51    HZ   PHE  10           HZ       PHE  10  -4.678  -4.919   2.591
   52    H    GLU  11           H        GLU  11  -1.053  -2.214   1.331
   53    HA   GLU  11           HA       GLU  11  -0.167  -4.734   2.366
   54   2HB   GLU  11          2HB       GLU  11  -2.166  -3.777   0.448
   55   2HG   GLU  11          2HG       GLU  11  -0.373  -4.918  -1.064
   56    H    GLU  12           H        GLU  12   1.220  -2.251   0.554
   57    HA   GLU  12           HA       GLU  12   2.860  -4.161  -0.920
   58   2HB   GLU  12          2HB       GLU  12   3.265  -1.424  -1.784
   59   2HG   GLU  12          2HG       GLU  12   2.369  -2.395  -3.945
  Start of MODEL    5
    1   1H    ASP   1           H        ASP   1  -5.061   3.708   1.176
    2    HA   ASP   1           HA       ASP   1  -3.976   1.130   1.047
    3   2HB   ASP   1          2HB       ASP   1  -6.130   1.021   1.863
    4    H    LYS   2           H        LYS   2  -3.005   0.255  -0.787
    5    HA   LYS   2           HA       LYS   2  -2.895  -0.454  -2.914
    6   2HB   LYS   2          2HB       LYS   2  -4.741   1.419  -4.205
    7   2HG   LYS   2          2HG       LYS   2  -4.160  -1.531  -4.066
    8   2HD   LYS   2          2HD       LYS   2  -6.219  -2.145  -5.157
    9   2HE   LYS   2          2HE       LYS   2  -7.311  -0.236  -3.085
   10   1HZ   LYS   2          1HZ       LYS   2  -8.805  -1.801  -3.882
   11   2HZ   LYS   2          2HZ       LYS   2  -7.726  -3.025  -3.867
   12   3HZ   LYS   2          3HZ       LYS   2  -8.313  -2.437  -2.461
   13    H    ASN   3           H        ASN   3  -1.617   1.896  -1.442
   14    HA   ASN   3           HA       ASN   3   0.316   2.543  -3.058
   15   2HB   ASN   3          2HB       ASN   3  -2.119   4.167  -3.828
   16   1HD2  ASN   3          1HD2      ASN   3  -1.695   6.055  -2.641
   17   2HD2  ASN   3          2HD2      ASN   3  -0.458   7.177  -3.100
   18    H    GLY   4           H        GLY   4  -2.142   3.546  -0.754
   19   1HA   GLY   4          1HA       GLY   4  -0.186   5.324   0.577
   20   2HA   GLY   4          2HA       GLY   4  -1.897   5.688   0.485
   21    H    ASP   5           H        ASP   5  -2.114   2.459   0.658
   22    HA   ASP   5           HA       ASP   5  -1.266   1.374   2.838
   23   2HB   ASP   5          2HB       ASP   5  -3.386   2.130   4.438
   24    H    GLY   6           H        GLY   6  -2.251   0.185   0.743
   25   1HA   GLY   6          1HA       GLY   6  -4.738  -1.064   1.605
   26   2HA   GLY   6          2HA       GLY   6  -4.788  -0.220   0.071
   27    H    GLU   7           H        GLU   7  -2.450  -0.706  -1.208
   28    HA   GLU   7           HA       GLU   7  -1.726  -3.449  -0.913
   29   2HB   GLU   7          2HB       GLU   7  -2.650  -4.345  -2.846
   30   2HG   GLU   7          2HG       GLU   7  -4.976  -3.152  -3.227
   31    H    VAL   8           H        VAL   8  -1.356  -0.202  -2.075
   32    HA   VAL   8           HA       VAL   8   1.212  -0.938  -3.303
   33    HB   VAL   8           HB       VAL   8  -0.400   1.570  -3.783
   34   1HG1  VAL   8          1HG1      VAL   8   1.947   1.803  -4.329
   35   2HG1  VAL   8          2HG1      VAL   8   1.923   0.282  -5.255
   36   3HG1  VAL   8          3HG1      VAL   8   1.008   1.695  -5.837
   37   1HG2  VAL   8          1HG2      VAL   8  -1.185   0.558  -5.870
   38   2HG2  VAL   8          2HG2      VAL   8  -0.367  -0.967  -5.454
   39   3HG2  VAL   8          3HG2      VAL   8  -1.728  -0.389  -4.463
   40    H    SER   9           H        SER   9  -0.049  -0.053  -0.429
   41    HA   SER   9           HA       SER   9   2.330   1.475   0.185
   42   2HB   SER   9          2HB       SER   9   0.237   2.577   1.790
   43    HG   SER   9           HG       SER   9   2.285   3.536   0.720
   44    H    PHE  10           H        PHE  10  -0.766   0.271   1.694
   45    HA   PHE  10           HA       PHE  10   0.642  -0.511   4.057
   46   2HB   PHE  10          2HB       PHE  10  -1.958   0.194   3.307
   47    HD1  PHE  10           1HD      PHE  10  -0.882  -3.310   3.858
   48    HD2  PHE  10           2HD      PHE  10  -4.107  -0.700   2.972
   49    HE1  PHE  10           1HE      PHE  10  -2.334  -5.286   3.320
   50    HE2  PHE  10           2HE      PHE  10  -5.559  -2.674   2.433
   51    HZ   PHE  10           HZ       PHE  10  -4.655  -4.944   2.614
   52    H    GLU  11           H        GLU  11  -1.053  -2.206   1.333
   53    HA   GLU  11           HA       GLU  11  -0.157  -4.721   2.370
   54   2HB   GLU  11          2HB       GLU  11  -2.154  -3.774   0.443
   55   2HG   GLU  11          2HG       GLU  11  -0.361  -4.919  -1.059
   56    H    GLU  12           H        GLU  12   1.219  -2.232   0.556
   57    HA   GLU  12           HA       GLU  12   2.873  -4.134  -0.911
   58   2HB   GLU  12          2HB       GLU  12   3.254  -1.396  -1.787
   59   2HG   GLU  12          2HG       GLU  12   2.378  -2.385  -3.945
  Start of MODEL    6
    1   1H    ASP   1           H        ASP   1  -5.764   0.791   2.484
    2    HA   ASP   1           HA       ASP   1  -3.497  -0.614   1.635
    3   2HB   ASP   1          2HB       ASP   1  -4.935  -1.832   3.052
    4    H    LYS   2           H        LYS   2  -3.438   0.901  -0.456
    5    HA   LYS   2           HA       LYS   2  -3.802  -0.563  -2.692
    6   2HB   LYS   2          2HB       LYS   2  -5.980   1.083  -3.355
    7   2HG   LYS   2          2HG       LYS   2  -5.537  -1.862  -2.812
    8   2HD   LYS   2          2HD       LYS   2  -7.890  -2.171  -3.817
    9   2HE   LYS   2          2HE       LYS   2  -7.757  -0.899  -1.041
   10   1HZ   LYS   2          1HZ       LYS   2  -9.560  -2.901  -2.213
   11   2HZ   LYS   2          2HZ       LYS   2  -9.587  -2.396  -0.660
   12   3HZ   LYS   2          3HZ       LYS   2  -9.958  -1.357  -1.864
   13    H    ASN   3           H        ASN   3  -1.937   1.204  -1.575
   14    HA   ASN   3           HA       ASN   3  -0.688   2.482  -3.219
   15   2HB   ASN   3          2HB       ASN   3  -3.314   4.037  -3.196
   16   1HD2  ASN   3          1HD2      ASN   3  -0.512   4.275  -5.297
   17   2HD2  ASN   3          2HD2      ASN   3  -0.130   5.939  -5.002
   18    H    GLY   4           H        GLY   4  -3.087   4.170  -1.038
   19   1HA   GLY   4          1HA       GLY   4  -0.950   5.616   0.290
   20   2HA   GLY   4          2HA       GLY   4  -2.678   5.782   0.539
   21    H    ASP   5           H        ASP   5  -2.621   2.582   0.629
   22    HA   ASP   5           HA       ASP   5  -1.246   2.111   3.058
   23   2HB   ASP   5          2HB       ASP   5  -2.924   2.613   4.498
   24    H    GLY   6           H        GLY   6  -1.544   1.114   0.227
   25   1HA   GLY   6          1HA       GLY   6  -1.741  -1.688   0.798
   26   2HA   GLY   6          2HA       GLY   6  -3.107  -1.102  -0.130
   27    H    GLU   7           H        GLU   7  -2.872  -1.364  -2.301
   28    HA   GLU   7           HA       GLU   7  -1.368  -2.280  -3.911
   29   2HB   GLU   7          2HB       GLU   7  -1.169  -0.173  -5.412
   30   2HG   GLU   7          2HG       GLU   7  -3.320  -0.577  -6.071
   31    H    VAL   8           H        VAL   8  -0.050   0.026  -1.625
   32    HA   VAL   8           HA       VAL   8   2.585  -0.899  -2.139
   33    HB   VAL   8           HB       VAL   8   2.979   0.540  -3.817
   34   1HG1  VAL   8          1HG1      VAL   8   1.008   2.588  -2.763
   35   2HG1  VAL   8          2HG1      VAL   8   1.711   2.475  -4.395
   36   3HG1  VAL   8          3HG1      VAL   8   0.546   1.248  -3.840
   37   1HG2  VAL   8          1HG2      VAL   8   4.136   1.367  -1.597
   38   2HG2  VAL   8          2HG2      VAL   8   4.258   2.320  -3.094
   39   3HG2  VAL   8          3HG2      VAL   8   3.093   2.790  -1.834
   40    H    SER   9           H        SER   9   1.152   2.221  -0.945
   41    HA   SER   9           HA       SER   9   2.547   2.774   1.125
   42   2HB   SER   9          2HB       SER   9   0.192   3.072   2.411
   43    HG   SER   9           HG       SER   9   1.419   4.818   1.445
   44    H    PHE  10           H        PHE  10  -0.239   0.475   1.629
   45    HA   PHE  10           HA       PHE  10   1.438  -0.871   3.630
   46   2HB   PHE  10          2HB       PHE  10  -1.312   0.278   3.603
   47    HD1  PHE  10           1HD      PHE  10   0.076  -3.068   4.320
   48    HD2  PHE  10           2HD      PHE  10  -3.352  -0.571   4.476
   49    HE1  PHE  10           1HE      PHE  10  -1.355  -5.064   4.842
   50    HE2  PHE  10           2HE      PHE  10  -4.782  -2.566   4.998
   51    HZ   PHE  10           HZ       PHE  10  -3.767  -4.789   5.175
   52    H    GLU  11           H        GLU  11  -1.827  -1.874   2.636
   53    HA   GLU  11           HA       GLU  11  -1.641  -4.380   2.381
   54   2HB   GLU  11          2HB       GLU  11  -3.261  -2.490   1.150
   55   2HG   GLU  11          2HG       GLU  11  -1.571  -3.144  -0.893
   56    H    GLU  12           H        GLU  12   0.268  -2.190   0.367
   57    HA   GLU  12           HA       GLU  12   1.534  -4.554  -0.779
   58   2HB   GLU  12          2HB       GLU  12   1.863  -2.227  -2.491
   59   2HG   GLU  12          2HG       GLU  12   1.326  -3.760  -4.186
  Start of MODEL    7
    1   1H    ASP   1           H        ASP   1  -5.122   3.715   1.105
    2    HA   ASP   1           HA       ASP   1  -3.899   1.179   1.023
    3   2HB   ASP   1          2HB       ASP   1  -6.020   0.665   1.636
    4    H    LYS   2           H        LYS   2  -2.999   0.231  -0.813
    5    HA   LYS   2           HA       LYS   2  -2.865  -0.442  -2.945
    6   2HB   LYS   2          2HB       LYS   2  -4.694   1.470  -4.215
    7   2HG   LYS   2          2HG       LYS   2  -4.144  -1.494  -4.133
    8   2HD   LYS   2          2HD       LYS   2  -6.171  -1.999  -5.381
    9   2HE   LYS   2          2HE       LYS   2  -7.254  -0.256  -3.157
   10   1HZ   LYS   2          1HZ       LYS   2  -7.890  -2.736  -4.468
   11   2HZ   LYS   2          2HZ       LYS   2  -8.161  -2.704  -2.858
   12   3HZ   LYS   2          3HZ       LYS   2  -8.884  -1.609  -3.830
   13    H    ASN   3           H        ASN   3  -1.707   2.021  -1.426
   14    HA   ASN   3           HA       ASN   3   0.280   2.628  -3.068
   15   2HB   ASN   3          2HB       ASN   3  -2.149   4.324  -3.710
   16   1HD2  ASN   3          1HD2      ASN   3   0.677   4.798  -5.500
   17   2HD2  ASN   3          2HD2      ASN   3   1.131   6.369  -4.928
   18    H    GLY   4           H        GLY   4  -2.174   3.670  -0.742
   19   1HA   GLY   4          1HA       GLY   4  -0.155   5.335   0.642
   20   2HA   GLY   4          2HA       GLY   4  -1.860   5.734   0.580
   21    H    ASP   5           H        ASP   5  -2.240   2.550   0.670
   22    HA   ASP   5           HA       ASP   5  -1.346   1.391   2.831
   23   2HB   ASP   5          2HB       ASP   5  -1.811   3.013   4.456
   24    H    GLY   6           H        GLY   6  -2.276   0.198   0.739
   25   1HA   GLY   6          1HA       GLY   6  -4.804  -1.026   1.518
   26   2HA   GLY   6          2HA       GLY   6  -4.783  -0.198  -0.026
   27    H    GLU   7           H        GLU   7  -2.463  -0.725  -1.259
   28    HA   GLU   7           HA       GLU   7  -1.744  -3.466  -0.884
   29   2HB   GLU   7          2HB       GLU   7  -2.638  -4.393  -2.809
   30   2HG   GLU   7          2HG       GLU   7  -4.920  -3.174  -3.314
   31    H    VAL   8           H        VAL   8  -1.355  -0.247  -2.161
   32    HA   VAL   8           HA       VAL   8   1.250  -1.013  -3.281
   33    HB   VAL   8           HB       VAL   8  -0.294   1.517  -3.838
   34   1HG1  VAL   8          1HG1      VAL   8   1.282   0.702  -6.037
   35   2HG1  VAL   8          2HG1      VAL   8   1.568   2.071  -4.935
   36   3HG1  VAL   8          3HG1      VAL   8   2.296   0.483  -4.590
   37   1HG2  VAL   8          1HG2      VAL   8  -0.375  -1.074  -5.422
   38   2HG2  VAL   8          2HG2      VAL   8  -1.712  -0.386  -4.468
   39   3HG2  VAL   8          3HG2      VAL   8  -1.110   0.473  -5.906
   40    H    SER   9           H        SER   9  -0.083  -0.062  -0.456
   41    HA   SER   9           HA       SER   9   2.277   1.501   0.169
   42   2HB   SER   9          2HB       SER   9   0.974   3.364   0.280
   43    HG   SER   9           HG       SER   9  -1.108   1.476   0.052
   44    H    PHE  10           H        PHE  10  -0.780   0.239   1.706
   45    HA   PHE  10           HA       PHE  10   0.676  -0.536   4.044
   46   2HB   PHE  10          2HB       PHE  10  -1.928   0.181   3.377
   47    HD1  PHE  10           1HD      PHE  10  -0.906  -3.357   3.878
   48    HD2  PHE  10           2HD      PHE  10  -4.057  -0.675   2.938
   49    HE1  PHE  10           1HE      PHE  10  -2.382  -5.299   3.286
   50    HE2  PHE  10           2HE      PHE  10  -5.533  -2.617   2.346
   51    HZ   PHE  10           HZ       PHE  10  -4.678  -4.906   2.527
   52    H    GLU  11           H        GLU  11  -1.066  -2.232   1.350
   53    HA   GLU  11           HA       GLU  11  -0.169  -4.751   2.364
   54   2HB   GLU  11          2HB       GLU  11  -2.144  -3.782   0.422
   55   2HG   GLU  11          2HG       GLU  11  -0.351  -4.938  -1.068
   56    H    GLU  12           H        GLU  12   1.241  -2.259   0.588
   57    HA   GLU  12           HA       GLU  12   2.896  -4.161  -0.879
   58   2HB   GLU  12          2HB       GLU  12   3.292  -1.421  -1.742
   59   2HG   GLU  12          2HG       GLU  12   2.462  -2.394  -3.914
  Start of MODEL    8
    1   1H    ASP   1           H        ASP   1  -5.868   1.481   2.499
    2    HA   ASP   1           HA       ASP   1  -3.357   0.428   1.780
    3   2HB   ASP   1          2HB       ASP   1  -4.772  -0.517   3.596
    4    H    LYS   2           H        LYS   2  -3.574   1.352  -0.562
    5    HA   LYS   2           HA       LYS   2  -3.938  -0.664  -2.375
    6   2HB   LYS   2          2HB       LYS   2  -6.145   0.670  -3.372
    7   2HG   LYS   2          2HG       LYS   2  -5.651  -1.921  -1.913
    8   2HD   LYS   2          2HD       LYS   2  -8.160  -2.400  -2.650
    9   2HE   LYS   2          2HE       LYS   2  -7.626  -0.762  -0.129
   10   1HZ   LYS   2          1HZ       LYS   2  -9.784  -1.281   0.006
   11   2HZ   LYS   2          2HZ       LYS   2  -9.707  -2.517  -1.058
   12   3HZ   LYS   2          3HZ       LYS   2  -9.238  -2.741   0.490
   13    H    ASN   3           H        ASN   3  -2.152   1.486  -1.665
   14    HA   ASN   3           HA       ASN   3  -0.928   2.316  -3.615
   15   2HB   ASN   3          2HB       ASN   3  -3.626   3.686  -3.980
   16   1HD2  ASN   3          1HD2      ASN   3  -3.712   5.715  -4.535
   17   2HD2  ASN   3          2HD2      ASN   3  -2.428   6.693  -5.163
   18    H    GLY   4           H        GLY   4  -2.856   3.314  -0.896
   19   1HA   GLY   4          1HA       GLY   4  -0.939   5.480  -0.298
   20   2HA   GLY   4          2HA       GLY   4  -2.664   5.706  -0.093
   21    H    ASP   5           H        ASP   5  -2.497   2.528   0.561
   22    HA   ASP   5           HA       ASP   5  -1.197   2.557   3.066
   23   2HB   ASP   5          2HB       ASP   5  -2.913   3.162   4.414
   24    H    GLY   6           H        GLY   6  -1.354   1.043   0.485
   25   1HA   GLY   6          1HA       GLY   6  -1.344  -1.591   1.470
   26   2HA   GLY   6          2HA       GLY   6  -2.881  -1.295   0.681
   27    H    GLU   7           H        GLU   7  -3.012  -1.361  -1.551
   28    HA   GLU   7           HA       GLU   7  -1.603  -2.615  -3.182
   29   2HB   GLU   7          2HB       GLU   7  -1.812  -0.567  -4.902
   30   2HG   GLU   7          2HG       GLU   7  -3.682  -1.705  -5.490
   31    H    VAL   8           H        VAL   8  -0.363   0.371  -1.697
   32    HA   VAL   8           HA       VAL   8   2.277  -0.330  -2.735
   33    HB   VAL   8           HB       VAL   8   2.755   1.811  -3.494
   34   1HG1  VAL   8          1HG1      VAL   8   0.029   0.859  -4.282
   35   2HG1  VAL   8          2HG1      VAL   8   0.575   2.448  -4.869
   36   3HG1  VAL   8          3HG1      VAL   8   1.520   0.987  -5.245
   37   1HG2  VAL   8          1HG2      VAL   8   0.264   2.761  -2.045
   38   2HG2  VAL   8          2HG2      VAL   8   1.958   3.141  -1.655
   39   3HG2  VAL   8          3HG2      VAL   8   1.227   3.772  -3.150
   40    H    SER   9           H        SER   9   0.583   2.136  -0.659
   41    HA   SER   9           HA       SER   9   2.613   2.502   1.093
   42   2HB   SER   9          2HB       SER   9   0.755   3.112   2.750
   43    HG   SER   9           HG       SER   9   0.660   4.111   0.035
   44    H    PHE  10           H        PHE  10  -0.314   0.457   1.826
   45    HA   PHE  10           HA       PHE  10   1.406  -1.142   3.572
   46   2HB   PHE  10          2HB       PHE  10  -0.719  -1.680   4.686
   47    HD1  PHE  10           1HD      PHE  10  -2.858   0.076   5.275
   48    HD2  PHE  10           2HD      PHE  10   1.052   1.080   3.967
   49    HE1  PHE  10           1HE      PHE  10  -3.078   2.332   6.352
   50    HE2  PHE  10           2HE      PHE  10   0.832   3.336   5.043
   51    HZ   PHE  10           HZ       PHE  10  -1.230   3.936   6.223
   52    H    GLU  11           H        GLU  11  -1.537  -2.697   2.955
   53    HA   GLU  11           HA       GLU  11  -1.175  -4.970   2.267
   54   2HB   GLU  11          2HB       GLU  11  -3.019  -3.188   1.222
   55   2HG   GLU  11          2HG       GLU  11  -1.292  -3.457  -0.887
   56    H    GLU  12           H        GLU  12   0.558  -2.460   0.540
   57    HA   GLU  12           HA       GLU  12   1.952  -4.569  -0.913
   58   2HB   GLU  12          2HB       GLU  12   1.942  -1.844  -2.129
   59   2HG   GLU  12          2HG       GLU  12   2.275  -3.031  -4.076
  Start of MODEL    9
    1   1H    ASP   1           H        ASP   1  -5.716  -1.682   3.060
    2    HA   ASP   1           HA       ASP   1  -3.117  -1.358   2.005
    3   2HB   ASP   1          2HB       ASP   1  -3.134  -3.500   2.764
    4    H    LYS   2           H        LYS   2  -3.471   0.050   0.118
    5    HA   LYS   2           HA       LYS   2  -3.673  -1.144  -2.295
    6   2HB   LYS   2          2HB       LYS   2  -6.193  -0.019  -2.657
    7   2HG   LYS   2          2HG       LYS   2  -5.081  -2.818  -2.389
    8   2HD   LYS   2          2HD       LYS   2  -7.470  -3.435  -3.378
    9   2HE   LYS   2          2HE       LYS   2  -7.274  -2.897  -0.386
   10   1HZ   LYS   2          1HZ       LYS   2  -8.205  -5.389  -1.396
   11   2HZ   LYS   2          2HZ       LYS   2  -8.877  -4.403  -0.281
   12   3HZ   LYS   2          3HZ       LYS   2  -9.131  -4.131  -1.871
   13    H    ASN   3           H        ASN   3  -1.920   0.458  -2.214
   14    HA   ASN   3           HA       ASN   3  -1.071   2.311  -2.978
   15   2HB   ASN   3          2HB       ASN   3  -3.771   2.452  -4.037
   16   1HD2  ASN   3          1HD2      ASN   3  -2.070   5.244  -4.783
   17   2HD2  ASN   3          2HD2      ASN   3  -3.031   6.423  -3.954
   18    H    GLY   4           H        GLY   4  -3.685   2.260  -0.630
   19   1HA   GLY   4          1HA       GLY   4  -3.757   4.828   0.367
   20   2HA   GLY   4          2HA       GLY   4  -4.016   3.366   1.299
   21    H    ASP   5           H        ASP   5  -1.160   2.432   0.512
   22    HA   ASP   5           HA       ASP   5   0.183   4.151   2.447
   23   2HB   ASP   5          2HB       ASP   5   0.721   1.217   1.788
   24    H    GLY   6           H        GLY   6   0.963   1.669  -0.121
   25   1HA   GLY   6          1HA       GLY   6   2.837   3.609  -1.325
   26   2HA   GLY   6          2HA       GLY   6   3.318   1.957  -0.994
   27    H    GLU   7           H        GLU   7   1.012   0.488  -1.676
   28    HA   GLU   7           HA       GLU   7   0.130   1.347  -4.241
   29   2HB   GLU   7          2HB       GLU   7   1.008  -0.706  -5.427
   30   2HG   GLU   7          2HG       GLU   7   3.334   0.133  -5.671
   31    H    VAL   8           H        VAL   8  -0.316  -0.078  -1.304
   32    HA   VAL   8           HA       VAL   8  -2.794  -1.255  -2.134
   33    HB   VAL   8           HB       VAL   8  -1.083  -3.115  -0.566
   34   1HG1  VAL   8          1HG1      VAL   8  -3.399  -3.691  -0.912
   35   2HG1  VAL   8          2HG1      VAL   8  -3.247  -3.442  -2.668
   36   3HG1  VAL   8          3HG1      VAL   8  -2.391  -4.791  -1.883
   37   1HG2  VAL   8          1HG2      VAL   8   0.191  -3.922  -2.306
   38   2HG2  VAL   8          2HG2      VAL   8  -0.922  -3.311  -3.553
   39   3HG2  VAL   8          3HG2      VAL   8   0.166  -2.187  -2.705
   40    H    SER   9           H        SER   9  -2.296   1.053  -0.678
   41    HA   SER   9           HA       SER   9  -2.493   2.033   1.272
   42   2HB   SER   9          2HB       SER   9  -4.506   1.274   2.600
   43    HG   SER   9           HG       SER   9  -5.890   1.098   0.436
   44    H    PHE  10           H        PHE  10  -0.362   0.051   1.242
   45    HA   PHE  10           HA       PHE  10   1.018  -0.193   3.158
   46   2HB   PHE  10          2HB       PHE  10  -1.345   0.077   4.476
   47    HD1  PHE  10           1HD      PHE  10  -3.333  -1.019   4.807
   48    HD2  PHE  10           2HD      PHE  10   0.225  -3.320   4.571
   49    HE1  PHE  10           1HE      PHE  10  -4.663  -3.114   5.185
   50    HE2  PHE  10           2HE      PHE  10  -1.105  -5.415   4.950
   51    HZ   PHE  10           HZ       PHE  10  -3.533  -5.287   5.252
   52    H    GLU  11           H        GLU  11  -1.516  -2.401   1.909
   53    HA   GLU  11           HA       GLU  11  -0.255  -4.771   2.507
   54   2HB   GLU  11          2HB       GLU  11  -2.305  -3.871   0.507
   55   2HG   GLU  11          2HG       GLU  11  -0.892  -5.448  -0.807
   56    H    GLU  12           H        GLU  12   1.032  -2.272   0.746
   57    HA   GLU  12           HA       GLU  12   2.422  -4.087  -1.061
   58   2HB   GLU  12          2HB       GLU  12   1.352  -1.381  -1.361
   59   2HG   GLU  12          2HG       GLU  12   3.722  -0.713  -0.985
  Start of MODEL   10
    1   1H    ASP   1           H        ASP   1  -5.708  -1.680   3.069
    2    HA   ASP   1           HA       ASP   1  -3.120  -1.356   2.001
    3   2HB   ASP   1          2HB       ASP   1  -3.136  -3.498   2.761
    4    H    LYS   2           H        LYS   2  -3.472   0.051   0.114
    5    HA   LYS   2           HA       LYS   2  -3.672  -1.145  -2.298
    6   2HB   LYS   2          2HB       LYS   2  -6.193  -0.020  -2.662
    7   2HG   LYS   2          2HG       LYS   2  -5.078  -2.820  -2.396
    8   2HD   LYS   2          2HD       LYS   2  -7.470  -3.434  -3.385
    9   2HE   LYS   2          2HE       LYS   2  -7.273  -2.914  -0.390
   10   1HZ   LYS   2          1HZ       LYS   2  -8.490  -4.942  -0.328
   11   2HZ   LYS   2          2HZ       LYS   2  -9.279  -3.910  -1.319
   12   3HZ   LYS   2          3HZ       LYS   2  -8.400  -5.136  -1.947
   13    H    ASN   3           H        ASN   3  -1.919   0.460  -2.206
   14    HA   ASN   3           HA       ASN   3  -1.072   2.312  -2.977
   15   2HB   ASN   3          2HB       ASN   3  -3.756   2.439  -4.053
   16   1HD2  ASN   3          1HD2      ASN   3  -2.211   5.270  -4.837
   17   2HD2  ASN   3          2HD2      ASN   3  -3.170   6.416  -3.964
   18    H    GLY   4           H        GLY   4  -3.687   2.264  -0.629
   19   1HA   GLY   4          1HA       GLY   4  -3.755   4.829   0.371
   20   2HA   GLY   4          2HA       GLY   4  -4.014   3.367   1.302
   21    H    ASP   5           H        ASP   5  -1.159   2.431   0.514
   22    HA   ASP   5           HA       ASP   5   0.186   4.147   2.449
   23   2HB   ASP   5          2HB       ASP   5   0.719   1.213   1.785
   24    H    GLY   6           H        GLY   6   0.960   1.671  -0.127
   25   1HA   GLY   6          1HA       GLY   6   2.833   3.614  -1.330
   26   2HA   GLY   6          2HA       GLY   6   3.317   1.963  -0.999
   27    H    GLU   7           H        GLU   7   1.011   0.490  -1.677
   28    HA   GLU   7           HA       GLU   7   0.125   1.345  -4.242
   29   2HB   GLU   7          2HB       GLU   7   1.006  -0.714  -5.422
   30   2HG   GLU   7          2HG       GLU   7   3.317   0.142  -5.696
   31    H    VAL   8           H        VAL   8  -0.317  -0.077  -1.304
   32    HA   VAL   8           HA       VAL   8  -2.792  -1.259  -2.132
   33    HB   VAL   8           HB       VAL   8  -1.080  -3.115  -0.561
   34   1HG1  VAL   8          1HG1      VAL   8  -3.238  -3.446  -2.670
   35   2HG1  VAL   8          2HG1      VAL   8  -2.381  -4.794  -1.883
   36   3HG1  VAL   8          3HG1      VAL   8  -3.395  -3.696  -0.915
   37   1HG2  VAL   8          1HG2      VAL   8   0.162  -2.180  -2.708
   38   2HG2  VAL   8          2HG2      VAL   8   0.210  -3.909  -2.289
   39   3HG2  VAL   8          3HG2      VAL   8  -0.910  -3.328  -3.544
   40    H    SER   9           H        SER   9  -2.297   1.051  -0.678
   41    HA   SER   9           HA       SER   9  -2.494   2.031   1.272
   42   2HB   SER   9          2HB       SER   9  -4.506   1.265   2.603
   43    HG   SER   9           HG       SER   9  -6.019   1.485   0.819
   44    H    PHE  10           H        PHE  10  -0.363   0.049   1.242
   45    HA   PHE  10           HA       PHE  10   1.017  -0.192   3.159
   46   2HB   PHE  10          2HB       PHE  10  -1.348   0.076   4.477
   47    HD1  PHE  10           1HD      PHE  10   0.224  -3.320   4.572
   48    HD2  PHE  10           2HD      PHE  10  -3.335  -1.022   4.808
   49    HE1  PHE  10           1HE      PHE  10  -1.103  -5.415   4.951
   50    HE2  PHE  10           2HE      PHE  10  -4.663  -3.117   5.186
   51    HZ   PHE  10           HZ       PHE  10  -3.531  -5.289   5.253
   52    H    GLU  11           H        GLU  11  -1.515  -2.402   1.908
   53    HA   GLU  11           HA       GLU  11  -0.252  -4.771   2.508
   54   2HB   GLU  11          2HB       GLU  11  -2.305  -3.875   0.509
   55   2HG   GLU  11          2HG       GLU  11  -0.892  -5.453  -0.804
   56    H    GLU  12           H        GLU  12   1.036  -2.273   0.751
   57    HA   GLU  12           HA       GLU  12   2.422  -4.087  -1.060
   58   2HB   GLU  12          2HB       GLU  12   1.349  -1.383  -1.360
   59   2HG   GLU  12          2HG       GLU  12   3.721  -0.715  -0.973
  Start of MODEL   11
    1   1H    ASP   1           H        ASP   1  -5.285  -2.588   0.859
    2    HA   ASP   1           HA       ASP   1  -3.048  -1.689   2.478
    3   2HB   ASP   1          2HB       ASP   1  -2.737  -4.435   1.812
    4    H    LYS   2           H        LYS   2  -1.936  -0.485   0.778
    5    HA   LYS   2           HA       LYS   2   0.024  -1.542  -0.586
    6   2HB   LYS   2          2HB       LYS   2  -1.483  -1.623  -2.967
    7   2HG   LYS   2          2HG       LYS   2  -0.255  -3.796  -1.208
    8   2HD   LYS   2          2HD       LYS   2  -0.292  -5.235  -3.182
    9   2HE   LYS   2          2HE       LYS   2  -2.907  -3.988  -2.322
   10   1HZ   LYS   2          1HZ       LYS   2  -2.689  -6.132  -4.316
   11   2HZ   LYS   2          2HZ       LYS   2  -4.061  -5.461  -3.735
   12   3HZ   LYS   2          3HZ       LYS   2  -3.067  -4.588  -4.691
   13    H    ASN   3           H        ASN   3  -2.895   0.307  -1.733
   14    HA   ASN   3           HA       ASN   3  -1.201   2.313  -2.800
   15   2HB   ASN   3          2HB       ASN   3  -4.227   2.103  -2.398
   16   1HD2  ASN   3          1HD2      ASN   3  -2.064   3.710  -4.702
   17   2HD2  ASN   3          2HD2      ASN   3  -2.713   5.308  -4.546
   18    H    GLY   4           H        GLY   4  -4.064   2.672  -0.580
   19   1HA   GLY   4          1HA       GLY   4  -3.796   4.979   0.578
   20   2HA   GLY   4          2HA       GLY   4  -4.103   3.556   1.554
   21    H    ASP   5           H        ASP   5  -1.360   2.398   0.869
   22    HA   ASP   5           HA       ASP   5   0.140   4.180   2.622
   23   2HB   ASP   5          2HB       ASP   5   0.524   1.175   2.260
   24    H    GLY   6           H        GLY   6   0.169   1.889  -0.169
   25   1HA   GLY   6          1HA       GLY   6   1.881   3.317  -1.779
   26   2HA   GLY   6          2HA       GLY   6   2.919   2.275  -0.828
   27    H    GLU   7           H        GLU   7  -0.195   2.120  -2.702
   28    HA   GLU   7           HA       GLU   7   0.289   0.599  -4.673
   29   2HB   GLU   7          2HB       GLU   7  -0.036  -1.869  -3.683
   30   2HG   GLU   7          2HG       GLU   7   2.677  -1.641  -3.268
   31    H    VAL   8           H        VAL   8  -1.546  -0.220  -1.633
   32    HA   VAL   8           HA       VAL   8  -4.003   0.211  -3.170
   33    HB   VAL   8           HB       VAL   8  -3.184  -2.184  -1.554
   34   1HG1  VAL   8          1HG1      VAL   8  -6.066  -1.599  -2.270
   35   2HG1  VAL   8          2HG1      VAL   8  -5.419  -2.878  -1.214
   36   3HG1  VAL   8          3HG1      VAL   8  -5.371  -1.180  -0.685
   37   1HG2  VAL   8          1HG2      VAL   8  -4.230  -1.650  -4.322
   38   2HG2  VAL   8          2HG2      VAL   8  -2.849  -2.643  -3.799
   39   3HG2  VAL   8          3HG2      VAL   8  -4.511  -3.236  -3.562
   40    H    SER   9           H        SER   9  -2.489  -0.273   0.089
   41    HA   SER   9           HA       SER   9  -3.303   2.120   1.083
   42   2HB   SER   9          2HB       SER   9  -5.169   0.117   2.317
   43    HG   SER   9           HG       SER   9  -6.065   1.919   3.049
   44    H    PHE  10           H        PHE  10  -1.141   0.124   1.100
   45    HA   PHE  10           HA       PHE  10  -0.143   0.385   3.581
   46   2HB   PHE  10          2HB       PHE  10  -2.196  -1.797   3.309
   47    HD1  PHE  10           1HD      PHE  10  -1.133  -3.867   2.715
   48    HD2  PHE  10           2HD      PHE  10   0.242  -1.637   6.053
   49    HE1  PHE  10           1HE      PHE  10   0.210  -5.844   3.484
   50    HE2  PHE  10           2HE      PHE  10   1.585  -3.614   6.821
   51    HZ   PHE  10           HZ       PHE  10   1.553  -5.694   5.527
   52    H    GLU  11           H        GLU  11   0.199  -0.234   0.541
   53    HA   GLU  11           HA       GLU  11   1.593  -1.260  -0.782
   54   2HB   GLU  11          2HB       GLU  11   3.964  -1.567   0.154
   55   2HG   GLU  11          2HG       GLU  11   2.440   1.048   0.523
   56    H    GLU  12           H        GLU  12  -0.295  -3.012   0.515
   57    HA   GLU  12           HA       GLU  12   0.196  -5.132   1.775
   58   2HB   GLU  12          2HB       GLU  12  -1.284  -4.649  -0.666
   59   2HG   GLU  12          2HG       GLU  12   0.251  -6.439  -1.585