*HEADER    TOXIN                                   11-FEB-04   1SBU              
*TITLE     NMR STRUCTURE OF A DELTA CONOTOXIN EVIA1 PEPTIDE ANALOG               
*TITLE    2 CONTAINING A DIMETHYLTHIAZOLIDINE                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DELTA-CONOTOXIN EVIA1;                                     
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 1-11;                                             
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE SOLID PHASE SYNTHESIS OF THE PEPTIDE              
*SOURCE   4 WAS CARRIED OUT USING THE FMOC CHEMISTRY                             
*KEYWDS    CIS LEU-(DMT)THIAZOLIDINE AMIDE BOND, DIMETHYL-THIAZOLIDINE,          
*KEYWDS   2 VI BETA TURN, NMR SPECTROSCOPY, MOLECULAR DYNAMICS                   
*KEYWDS   3 SIMULATIONS                                                          
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    M.FIGUET, S.CHIERICI, M.JOURDAN, P.DUMY                               
*REVDAT   1   24-FEB-04 1SBU    0                                                

!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_8:HD1*    1:LEU_8:HD2*    1:LEU_8:CD1     1:LEU_8:CD2     1:LEU_8:CG
!
#chiral
1:PHE_2:CA         S
1:ALA_3:CA         S
1:SER_4:CA         S
1:LEU_5:CA         S
1:PRO_6:CA         R
1:ILE_7:CA         S
1:ILE_7:CB         S
1:LEU_8:CA         S
1:LYS_9:CA         S
1:ASN_10:CA        S
!
#NOE_distance
1:ASN_10:HN        1:ASN_10:HA         2.780  2.959  2.959 50.00 50.00
1000.000
1:GLY_11:HN        1:GLY_11:HA*        2.537  3.101  3.101 50.00 50.00
1000.000
1:ILE_7:HN         1:ILE_7:HA          3.057  3.095  3.095 50.00 50.00
1000.000
1:LYS_9:HN         1:LYS_9:HA          3.052  3.444  3.444 50.00 50.00
1000.000
1:LEU_8:HN         1:LEU_8:HA          2.543  2.788  2.788 50.00 50.00
1000.000
1:ALA_3:HN         1:ALA_3:HA          3.143  3.462  3.462 50.00 50.00
1000.000
1:PHE_2:HN         1:PHE_2:HA          2.621  3.204  3.204 50.00 50.00
1000.000
1:LEU_5:HN         1:LEU_5:HA          2.248  3.333  3.333 50.00 50.00
1000.000
1:PHE_2:HN         1:PHE_2:HB1         2.690  3.288  3.288 50.00 50.00
1000.000
1:PHE_2:HN         1:PHE_2:HB2         2.722  3.327  3.327 50.00 50.00
1000.000
1:ILE_7:HN         1:ILE_7:HB          2.400  2.607  2.607 50.00 50.00
1000.000
1:ILE_7:HN         1:ILE_7:HG2*        3.550  4.270  4.270 50.00 50.00
1000.000
1:LYS_9:HN         1:LYS_9:HG*         4.061  4.963  4.963 50.00 50.00
1000.000
1:ALA_3:HN         1:ALA_3:HB*         3.400  3.714  3.714 50.00 50.00
1000.000
1:LYS_9:HN         1:LYS_9:HB*         2.759  3.372  3.372 50.00 50.00
1000.000
1:LEU_8:HN         1:LEU_8:HG          2.605  3.136  3.136 50.00 50.00
1000.000
1:LEU_8:HN         1:LEU_8:HB*         2.279  2.786  2.786 50.00 50.00
1000.000
1:LEU_5:HN         1:LEU_5:HG          2.900  3.650  3.650 50.00 50.00
1000.000
1:LEU_5:HN         1:LEU_5:HB*         2.303  2.815  2.815 50.00 50.00
1000.000
1:ASN_10:HN        1:ASN_10:HB1        2.780  2.959  2.959 50.00 50.00
1000.000
1:PHE_2:HA         1:PHE_2:HB1         3.098  3.786  3.786 50.00 50.00
1000.000
1:PHE_2:HA         1:PHE_2:HB2         3.262  3.987  3.987 50.00 50.00
1000.000
1:SER_4:HA         1:SER_4:HB*         2.314  2.829  2.829 50.00 50.00
1000.000
1:PRO_6:HB1        1:PRO_6:HB2         1.723  1.758  1.758 100.00 100.00
1000.000
1:ASN_10:HN        1:ASN_10:HB2        2.780  2.959  2.959 50.00 50.00
1000.000
1:SER_4:HN         1:SER_4:HB*         2.902  3.546  3.546 50.00 50.00
1000.000
1:SER_4:HN         1:SER_4:HA          2.221  3.133  3.133 50.00 50.00
1000.000
1:LEU_8:HB*        1:LEU_8:HD1*        3.141  3.839  3.839 50.00 50.00
1000.000
1:PRO_6:HB1        1:PRO_6:HA          2.600  3.400  3.400 100.00 100.00
1000.000
1:PRO_6:HB2        1:PRO_6:HA          2.900  3.500  3.500 100.00 100.00
1000.000
1:ILE_7:HA         1:ILE_7:HG12        2.634  3.737  3.737 50.00 50.00
1000.000
1:ILE_7:HA         1:ILE_7:HG11        2.745  3.366  3.366 50.00 50.00
1000.000
1:ILE_7:HN         1:ILE_7:HG11        2.900  3.400  3.400 50.00 50.00
1000.000
1:ILE_7:HN         1:ILE_7:HG12        3.700  4.000  4.000 50.00 50.00
1000.000
1:ASN_10:HN        1:LYS_9:HA          2.401  2.643  2.643 50.00 50.00
1000.000
1:ILE_7:HN         1:LEU_5:HA          3.000  3.600  3.600 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HA          3.104  4.128  4.128 100.00 100.00
1000.000
1:LEU_8:HN         1:ILE_7:HA          2.004  2.160  2.160 50.00 50.00
1000.000
1:LYS_9:HN         1:LEU_8:HA          2.106  2.386  2.386 50.00 50.00
1000.000
1:ALA_3:HN         1:PHE_2:HA          2.272  2.600  2.600 50.00 50.00
1000.000
1:SER_4:HN         1:ALA_3:HA          2.221  3.133  3.133 50.00 50.00
1000.000
1:LEU_5:HN         1:SER_4:HB*         3.157  3.859  3.859 50.00 50.00
1000.000
1:LEU_5:HN         1:SER_4:HA          2.106  2.334  2.334 50.00 50.00
1000.000
1:ILE_7:HA         1:ILE_7:HG2*        3.109  3.554  3.554 50.00 50.00
1000.000
1:ILE_7:HA         1:ILE_7:HB          2.747  3.624  3.624 50.00 50.00
1000.000
1:LEU_5:HA         1:LEU_5:HB*         2.642  3.229  3.229 50.00 50.00
1000.000
1:LEU_5:HA         1:LEU_5:HG          2.429  3.129  3.129 50.00 50.00
1000.000
1:ALA_3:HA         1:ALA_3:HB*         2.800  3.221  3.221 50.00 50.00
1000.000
1:LEU_5:HA         1:LEU_5:HD1*        2.640  3.220  3.220 50.00 50.00
1000.000
1:LEU_8:HA         1:LEU_8:HB*         2.500  2.900  2.900 50.00 50.00
1000.000
1:LYS_9:HA         1:LYS_9:HB*         2.550  3.116  3.116 50.00 50.00
1000.000
1:LEU_8:HN         1:LEU_8:HD2*        3.400  3.751  3.751 50.00 50.00
1000.000
1:PHE_2:HN         1:ALA_3:HN          2.597  3.120  3.120 50.00 50.00
1000.000
1:LEU_5:HA         1:PRO_6:HA          2.429  3.129  3.129 50.00 50.00
1000.000
1:ILE_7:HN         1:PRO_6:HB1         3.800  4.300  4.300 50.00 50.00
1000.000
1:ILE_7:HN         1:PRO_6:HB2         2.800  3.800  3.800 50.00 50.00 1000.000
1:ILE_7:HN         1:PRO_6:HD31        5.000  15.00  15.00 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HD32        5.000  15.00  15.00 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HD33        5.000  15.00  15.00 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HD21        5.000  15.00  15.00 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HD22        5.000  15.00  15.00 100.00 100.00
1000.000
1:ILE_7:HN         1:PRO_6:HD23        5.000  15.00  15.00 100.00 100.00
1000.000
!
#NMR_dihedral
1:GLYn_1:CA        1:GLYn_1:C         1:PHE_2:N          1:PHE_2:CA
160.000 -160.000 200.00 200.00 1000.000
1:PHE_2:CA         1:PHE_2:C          1:ALA_3:N          1:ALA_3:CA
160.000 -160.000 200.00 200.00 1000.000
1:ALA_3:CA         1:ALA_3:C          1:SER_4:N          1:SER_4:CA
160.000 -160.000 200.00 200.00 1000.000
1:SER_4:CA         1:SER_4:C          1:LEU_5:N          1:LEU_5:CA
160.000 -160.000 200.00 200.00 1000.000
1:LEU_5:CA         1:LEU_5:C          1:PRO_6:N          1:PRO_6:CA
-10.000   10.000 200.00 200.00 1000.000
1:PRO_6:CA         1:PRO_6:C          1:ILE_7:N          1:ILE_7:CA
160.000 -160.000 200.00 200.00 1000.000
1:ILE_7:CA         1:ILE_7:C          1:LEU_8:N          1:LEU_8:CA
160.000 -160.000 200.00 200.00 1000.000
1:LEU_8:CA         1:LEU_8:C          1:LYS_9:N          1:LYS_9:CA
160.000 -160.000 200.00 200.00 1000.000
1:LYS_9:CA         1:LYS_9:C          1:ASN_10:N         1:ASN_10:CA
160.000 -160.000 200.00 200.00 1000.000
1:ASN_10:CA        1:ASN_10:C         1:GLY_11:N         1:GLY_11:CA
160.000 -160.000 200.00 200.00 1000.000
1:GLYn_1:C         1:PHE_2:N          1:PHE_2:CA         1:PHE_2:C
-180.000 -30.000 30.00 30.00 1000.000
1:PHE_2:C          1:ALA_3:N          1:ALA_3:CA         1:ALA_3:C
-180.000 -30.000 30.00 30.00 1000.000
1:ALA_3:C          1:SER_4:N          1:SER_4:CA         1:SER_4:C
-180.000 -30.000 30.00 30.00 1000.000
1:LEU_8:C          1:LYS_9:N          1:LYS_9:CA         1:LYS_9:C
-180.000 -30.000 30.00 30.00 1000.000
1:LYS_9:C          1:ASN_10:N         1:ASN_10:CA        1:ASN_10:C
-180.000 -30.000 30.00 30.00 1000.000
1:PHE_2:N          1:PHE_2:CA         1:PHE_2:C          1:ALA_3:N
90.000 180.000 30.00 30.00 1000.000
1:ALA_3:N          1:ALA_3:CA         1:ALA_3:C          1:SER_4:N
90.000 180.000 30.00 30.00 1000.000
1:SER_4:N          1:SER_4:CA         1:SER_4:C          1:LEU_5:N
90.000 180.000 30.00 30.00 1000.000
1:LYS_9:N          1:LYS_9:CA         1:LYS_9:C          1:ASN_10:N
90.000 180.000 30.00 30.00 1000.000
1:ASN_10:N         1:ASN_10:CA        1:ASN_10:C         1:GLY_11:N
90.000 180.000 30.00 30.00 1000.000

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLY   1          1H        GLY   1  -5.354  -4.237  -4.577
    2   2H    GLY   1          2H        GLY   1  -5.612  -3.744  -3.039
    3   1HA   GLY   1          1HA       GLY   1  -4.551  -5.760  -2.153
    4   2HA   GLY   1          2HA       GLY   1  -4.264  -6.274  -3.815
    5    H    PHE   2           H        PHE   2  -2.958  -4.509  -1.227
    6    HA   PHE   2           HA       PHE   2  -0.511  -3.881  -2.743
    7   1HB   PHE   2          2HB       PHE   2  -2.454  -1.566  -2.699
    8   2HB   PHE   2          1HB       PHE   2  -1.679  -1.428  -1.206
    9    HD1  PHE   2           HD1      PHE   2  -1.237  -1.006  -4.780
   10    HD2  PHE   2           HD2      PHE   2   0.948  -1.208  -1.075
   11    HE1  PHE   2           HE1      PHE   2   0.689   0.097  -5.840
   12    HE2  PHE   2           HE2      PHE   2   2.861  -0.103  -2.160
   13    HZ   PHE   2           HZ       PHE   2   2.741   0.545  -4.536
   14    H    ALA   3           H        ALA   3   0.070  -5.469  -1.308
   15    HA   ALA   3           HA       ALA   3   1.075  -4.152   1.330
   16   1HB   ALA   3          1HB       ALA   3   1.432  -6.549   2.316
   17   2HB   ALA   3          2HB       ALA   3  -0.279  -6.311   1.970
   18   3HB   ALA   3          3HB       ALA   3   0.719  -7.283   0.890
   19    H    SER   4           H        SER   4   2.593  -3.141   0.098
   20    HA   SER   4           HA       SER   4   5.106  -4.664  -0.549
   21   1HB   SER   4          1HB       SER   4   3.603  -3.089  -2.765
   22   2HB   SER   4          2HB       SER   4   5.289  -3.607  -2.874
   23    HG   SER   4           HG       SER   4   4.580  -5.752  -2.585
   24    H    LEU   5           H        LEU   5   6.714  -3.383   0.256
   25    HA   LEU   5           HA       LEU   5   5.983  -0.871   1.466
   26   1HB   LEU   5          1HB       LEU   5   8.527  -2.536   1.319
   27   2HB   LEU   5          2HB       LEU   5   8.663  -0.930   1.977
   28    HG   LEU   5           HG       LEU   5   6.584  -2.893   3.102
   29   1HD1  LEU   5          1HD2      LEU   5   8.823  -3.985   3.276
   30   2HD1  LEU   5          2HD2      LEU   5   9.498  -2.538   4.064
   31   3HD1  LEU   5          3HD2      LEU   5   8.234  -3.497   4.876
   32   1HD2  LEU   5          1HD1      LEU   5   6.287  -0.450   3.733
   33   2HD2  LEU   5          2HD1      LEU   5   6.699  -1.454   5.134
   34   3HD2  LEU   5          3HD1      LEU   5   7.939  -0.419   4.382
   35    HA   2MT   6           HA       PRO   6   6.676   1.318   1.930
   36   2HB   2MT   6          2HB       PRO   6   5.624   3.916   1.331
   37   1HB   2MT   6          1HB       PRO   6   7.376   3.688   1.380
   38   1HD2  2MT   6          1HD2      PRO   6   9.509   1.495  -1.565
   39   2HD2  2MT   6          2HD2      PRO   6   9.298   2.721  -0.292
   40   3HD2  2MT   6          3HD2      PRO   6   9.153   3.182  -2.000
   41   1HD3  2MT   6          1HD3      PRO   6   5.758   1.538  -2.599
   42   2HD3  2MT   6          2HD3      PRO   6   7.314   0.791  -3.028
   43   3HD3  2MT   6          3HD3      PRO   6   7.030   2.512  -3.360
   44    H    ILE   7           H        ILE   7   3.806   1.703   2.725
   45    HA   ILE   7           HA       ILE   7   2.538  -0.135   0.710
   46    HB   ILE   7           HB       ILE   7   2.241   0.248   3.767
   47   1HG1  ILE   7          2HG1      ILE   7   3.134  -2.234   2.160
   48   2HG1  ILE   7          1HG1      ILE   7   4.241  -1.151   2.950
   49   1HG2  ILE   7          1HG2      ILE   7   0.021  -0.107   2.789
   50   2HG2  ILE   7          2HG2      ILE   7   0.529  -1.543   3.682
   51   3HG2  ILE   7          3HG2      ILE   7   0.610  -1.531   1.886
   52   1HD1  ILE   7          1HD1      ILE   7   3.969  -3.078   4.382
   53   2HD1  ILE   7          2HD1      ILE   7   3.239  -1.683   5.211
   54   3HD1  ILE   7          3HD1      ILE   7   2.203  -2.908   4.425
   55    H    LEU   8           H        LEU   8   1.784   1.414  -0.647
   56    HA   LEU   8           HA       LEU   8   0.127   3.640   0.196
   57   1HB   LEU   8          2HB       LEU   8   0.939   2.437  -2.496
   58   2HB   LEU   8          1HB       LEU   8  -0.004   3.892  -2.383
   59    HG   LEU   8           HG       LEU   8   2.618   3.872  -0.809
   60   1HD1  LEU   8          1HD2      LEU   8   3.976   4.429  -2.793
   61   2HD1  LEU   8          2HD2      LEU   8   3.302   2.793  -2.914
   62   3HD1  LEU   8          3HD2      LEU   8   2.583   4.115  -3.871
   63   1HD2  LEU   8          1HD1      LEU   8   1.134   5.889  -0.732
   64   2HD2  LEU   8          2HD1      LEU   8   2.706   6.257  -1.471
   65   3HD2  LEU   8          3HD1      LEU   8   1.264   6.067  -2.500
   66    H    LYS   9           H        LYS   9  -1.604   2.591   1.248
   67    HA   LYS   9           HA       LYS   9  -3.446   0.772  -0.410
   68   1HB   LYS   9          1HB       LYS   9  -1.990  -0.506   1.103
   69   2HB   LYS   9          2HB       LYS   9  -2.506   0.439   2.485
   70   1HG   LYS   9          2HG       LYS   9  -3.615  -1.681   2.569
   71   2HG   LYS   9          1HG       LYS   9  -4.838  -0.454   2.279
   72   1HD   LYS   9          1HD       LYS   9  -4.854  -1.081  -0.193
   73   2HD   LYS   9          2HD       LYS   9  -3.626  -2.312   0.125
   74   1HE   LYS   9          2HE       LYS   9  -5.229  -3.487   1.720
   75   2HE   LYS   9          1HE       LYS   9  -6.451  -2.247   1.399
   76   1HZ   LYS   9          1HZ       LYS   9  -5.276  -4.086  -0.611
   77   2HZ   LYS   9          2HZ       LYS   9  -6.764  -4.214   0.054
   78    H    ASN  10           H        ASN  10  -5.182   2.282  -0.780
   79    HA   ASN  10           HA       ASN  10  -6.495   3.559   1.608
   80   1HB   ASN  10          2HB       ASN  10  -6.286   4.822  -0.593
   81   2HB   ASN  10          1HB       ASN  10  -7.448   3.727  -1.318
   82   1HD2  ASN  10          1HD2      ASN  10  -9.633   4.089  -0.870
   83   2HD2  ASN  10          2HD2      ASN  10 -10.219   5.463   0.197
   84    H    GLY  11           H        GLY  11  -7.213   1.843   2.777
   85   1HA   GLY  11          1HA       GLY  11  -9.704   0.504   2.371
   86   2HA   GLY  11          2HA       GLY  11  -8.526  -0.566   1.593
   87    HXT  GLY  11           HO        OH  12  -8.725  -0.232   5.602
  Start of MODEL    2
    1   1H    GLY   1          1H        GLY   1  -4.136  -6.692  -1.391
    2   2H    GLY   1          2H        GLY   1  -4.734  -6.332  -2.869
    3   1HA   GLY   1          1HA       GLY   1  -5.760  -4.290  -2.033
    4   2HA   GLY   1          2HA       GLY   1  -5.131  -4.672  -0.432
    5    H    PHE   2           H        PHE   2  -2.877  -4.412  -0.046
    6    HA   PHE   2           HA       PHE   2  -0.938  -3.767  -2.150
    7   1HB   PHE   2          1HB       PHE   2  -2.490  -1.396  -1.370
    8   2HB   PHE   2          2HB       PHE   2  -1.393  -1.403  -0.073
    9    HD1  PHE   2           HD1      PHE   2   1.229  -1.440  -0.629
   10    HD2  PHE   2           HD2      PHE   2  -1.799  -0.618  -3.578
   11    HE1  PHE   2           HE1      PHE   2   2.913  -0.389  -2.089
   12    HE2  PHE   2           HE2      PHE   2  -0.096   0.422  -5.017
   13    HZ   PHE   2           HZ       PHE   2   2.260   0.527  -4.279
   14    H    ALA   3           H        ALA   3  -0.095  -5.534  -1.113
   15    HA   ALA   3           HA       ALA   3   1.447  -4.835   1.512
   16   1HB   ALA   3          1HB       ALA   3   1.902  -7.379   1.838
   17   2HB   ALA   3          2HB       ALA   3   0.963  -7.777   0.414
   18   3HB   ALA   3          3HB       ALA   3   0.167  -7.100   1.833
   19    H    SER   4           H        SER   4   2.762  -3.527   0.324
   20    HA   SER   4           HA       SER   4   5.282  -4.790  -0.431
   21   1HB   SER   4          2HB       SER   4   4.184  -4.994  -2.699
   22   2HB   SER   4          1HB       SER   4   3.967  -3.228  -2.747
   23    HG   SER   4           HG       SER   4   6.240  -3.059  -2.534
   24    H    LEU   5           H        LEU   5   6.864  -3.372  -0.040
   25    HA   LEU   5           HA       LEU   5   6.020  -0.943   1.440
   26   1HB   LEU   5          1HB       LEU   5   8.588  -2.595   1.261
   27   2HB   LEU   5          2HB       LEU   5   8.615  -1.061   2.097
   28    HG   LEU   5           HG       LEU   5   6.638  -3.291   2.856
   29   1HD1  LEU   5          1HD2      LEU   5   8.202  -3.885   4.711
   30   2HD1  LEU   5          2HD2      LEU   5   8.971  -4.137   3.133
   31   3HD1  LEU   5          3HD2      LEU   5   9.401  -2.711   4.111
   32   1HD2  LEU   5          1HD1      LEU   5   5.968  -1.006   3.698
   33   2HD2  LEU   5          2HD1      LEU   5   6.449  -2.061   5.035
   34   3HD2  LEU   5          3HD1      LEU   5   7.565  -0.802   4.452
   35    HA   2MT   6           HA       PRO   6   6.755   1.215   1.962
   36   2HB   2MT   6          2HB       PRO   6   5.697   3.820   1.380
   37   1HB   2MT   6          1HB       PRO   6   7.446   3.604   1.499
   38   1HD2  2MT   6          1HD2      PRO   6   6.003   1.539  -2.591
   39   2HD2  2MT   6          2HD2      PRO   6   7.311   2.525  -3.273
   40   3HD2  2MT   6          3HD2      PRO   6   7.574   0.795  -2.971
   41   1HD3  2MT   6          1HD3      PRO   6   9.441   2.654  -0.104
   42   2HD3  2MT   6          2HD3      PRO   6   9.377   3.146  -1.808
   43   3HD3  2MT   6          3HD3      PRO   6   9.703   1.449  -1.388
   44    H    ILE   7           H        ILE   7   3.901   1.696   2.709
   45    HA   ILE   7           HA       ILE   7   2.363   0.327   0.513
   46    HB   ILE   7           HB       ILE   7   2.181   0.365   3.619
   47   1HG1  ILE   7          2HG1      ILE   7   2.608  -2.000   1.693
   48   2HG1  ILE   7          1HG1      ILE   7   3.921  -1.191   2.500
   49   1HG2  ILE   7          1HG2      ILE   7   0.205  -0.840   1.630
   50   2HG2  ILE   7          2HG2      ILE   7   0.227  -1.169   3.397
   51   3HG2  ILE   7          3HG2      ILE   7  -0.087   0.466   2.808
   52   1HD1  ILE   7          1HD1      ILE   7   1.725  -2.789   3.935
   53   2HD1  ILE   7          2HD1      ILE   7   3.438  -3.212   3.738
   54   3HD1  ILE   7          3HD1      ILE   7   2.984  -1.831   4.765
   55    H    LEU   8           H        LEU   8   1.588   2.084  -0.693
   56    HA   LEU   8           HA       LEU   8   0.095   4.200   0.275
   57   1HB   LEU   8          1HB       LEU   8  -0.032   2.463  -2.282
   58   2HB   LEU   8          2HB       LEU   8  -0.695   4.068  -2.130
   59    HG   LEU   8           HG       LEU   8   1.456   5.102  -1.912
   60   1HD1  LEU   8          1HD1      LEU   8   3.685   4.020  -2.336
   61   2HD1  LEU   8          2HD1      LEU   8   2.937   2.431  -2.047
   62   3HD1  LEU   8          3HD1      LEU   8   3.026   3.654  -0.747
   63   1HD2  LEU   8          1HD2      LEU   8   0.522   4.432  -4.190
   64   2HD2  LEU   8          2HD2      LEU   8   2.317   4.511  -4.222
   65   3HD2  LEU   8          3HD2      LEU   8   1.488   2.932  -4.106
   66    H    LYS   9           H        LYS   9  -1.562   3.867   1.687
   67    HA   LYS   9           HA       LYS   9  -3.970   2.186   0.870
   68   1HB   LYS   9          2HB       LYS   9  -2.422   0.690   2.175
   69   2HB   LYS   9          1HB       LYS   9  -2.516   1.771   3.544
   70   1HG   LYS   9          1HG       LYS   9  -3.980  -0.100   3.945
   71   2HG   LYS   9          2HG       LYS   9  -4.979   1.323   3.758
   72   1HD   LYS   9          2HD       LYS   9  -6.050  -0.573   2.652
   73   2HD   LYS   9          1HD       LYS   9  -5.641   0.638   1.463
   74   1HE   LYS   9          2HE       LYS   9  -5.180  -1.546   0.505
   75   2HE   LYS   9          1HE       LYS   9  -3.639  -0.728   0.721
   76   1HZ   LYS   9          1HZ       LYS   9  -3.283  -2.030   2.730
   77   2HZ   LYS   9          2HZ       LYS   9  -3.513  -2.998   1.433
   78    H    ASN  10           H        ASN  10  -5.112   4.214   0.649
   79    HA   ASN  10           HA       ASN  10  -5.309   6.036   3.027
   80   1HB   ASN  10          1HB       ASN  10  -5.098   6.979   0.681
   81   2HB   ASN  10          2HB       ASN  10  -6.716   6.411   0.311
   82   1HD2  ASN  10          1HD2      ASN  10  -8.436   7.683   1.027
   83   2HD2  ASN  10          2HD2      ASN  10  -8.206   9.231   1.986
   84    H    GLY  11           H        GLY  11  -6.604   5.330   4.585
   85   1HA   GLY  11          1HA       GLY  11  -9.494   4.983   4.334
   86   2HA   GLY  11          2HA       GLY  11  -8.768   3.367   4.333
   87    HXT  GLY  11           HO        OH  12  -8.855   5.653   7.667
  Start of MODEL    3
    1   1H    GLY   1          1H        GLY   1   2.890 -12.295   1.189
    2   2H    GLY   1          2H        GLY   1   3.542 -13.235   0.021
    3   1HA   GLY   1          1HA       GLY   1   1.363 -13.605  -0.995
    4   2HA   GLY   1          2HA       GLY   1   0.646 -12.603   0.264
    5    H    PHE   2           H        PHE   2   0.955 -10.334   0.166
    6    HA   PHE   2           HA       PHE   2   2.781  -9.036  -1.760
    7   1HB   PHE   2          2HB       PHE   2   0.135  -9.746  -3.019
    8   2HB   PHE   2          1HB       PHE   2  -0.243  -8.324  -2.185
    9    HD1  PHE   2           HD1      PHE   2   0.725  -6.082  -2.836
   10    HD2  PHE   2           HD2      PHE   2   1.926  -9.682  -4.869
   11    HE1  PHE   2           HE1      PHE   2   1.743  -4.741  -4.629
   12    HE2  PHE   2           HE2      PHE   2   2.936  -8.321  -6.655
   13    HZ   PHE   2           HZ       PHE   2   2.852  -5.853  -6.538
   14    H    ALA   3           H        ALA   3   3.450  -8.380   0.254
   15    HA   ALA   3           HA       ALA   3   2.025  -5.714   0.979
   16   1HB   ALA   3          1HB       ALA   3   3.745  -7.452   3.018
   17   2HB   ALA   3          2HB       ALA   3   3.090  -5.863   3.371
   18   3HB   ALA   3          3HB       ALA   3   2.000  -7.226   3.129
   19    H    SER   4           H        SER   4   3.100  -4.794  -0.710
   20    HA   SER   4           HA       SER   4   6.124  -4.843  -0.824
   21   1HB   SER   4          1HB       SER   4   5.882  -3.782  -3.041
   22   2HB   SER   4          2HB       SER   4   4.954  -5.272  -2.930
   23    HG   SER   4           HG       SER   4   3.097  -3.989  -2.525
   24    H    LEU   5           H        LEU   5   7.248  -3.338   0.204
   25    HA   LEU   5           HA       LEU   5   5.974  -0.970   1.399
   26   1HB   LEU   5          1HB       LEU   5   8.786  -2.191   1.418
   27   2HB   LEU   5          2HB       LEU   5   8.557  -0.603   2.100
   28    HG   LEU   5           HG       LEU   5   6.864  -2.986   3.051
   29   1HD1  LEU   5          1HD2      LEU   5   9.270  -3.556   3.400
   30   2HD1  LEU   5          2HD2      LEU   5   9.541  -2.011   4.244
   31   3HD1  LEU   5          3HD2      LEU   5   8.465  -3.244   4.950
   32   1HD2  LEU   5          1HD1      LEU   5   5.976  -0.690   3.665
   33   2HD2  LEU   5          2HD1      LEU   5   6.502  -1.596   5.094
   34   3HD2  LEU   5          3HD1      LEU   5   7.526  -0.295   4.436
   35    HA   2MT   6           HA       PRO   6   6.641   1.245   1.909
   36   2HB   2MT   6          2HB       PRO   6   5.271   3.721   1.400
   37   1HB   2MT   6          1HB       PRO   6   7.037   3.688   1.373
   38   1HD2  2MT   6          1HD2      PRO   6   9.287   1.744  -1.631
   39   2HD2  2MT   6          2HD2      PRO   6   8.746   3.386  -2.049
   40   3HD2  2MT   6          3HD2      PRO   6   8.980   2.938  -0.347
   41   1HD3  2MT   6          1HD3      PRO   6   6.662   2.503  -3.359
   42   2HD3  2MT   6          2HD3      PRO   6   7.154   0.824  -3.049
   43   3HD3  2MT   6          3HD3      PRO   6   5.534   1.382  -2.571
   44    H    ILE   7           H        ILE   7   3.841   1.571   2.874
   45    HA   ILE   7           HA       ILE   7   2.201  -0.122   1.004
   46    HB   ILE   7           HB       ILE   7   2.110   0.464   4.017
   47   1HG1  ILE   7          1HG1      ILE   7   3.764  -1.279   3.381
   48   2HG1  ILE   7          2HG1      ILE   7   2.447  -1.890   4.335
   49   1HG2  ILE   7          1HG2      ILE   7  -0.177   0.525   3.303
   50   2HG2  ILE   7          2HG2      ILE   7   0.136  -1.003   4.150
   51   3HG2  ILE   7          3HG2      ILE   7   0.005  -0.978   2.357
   52   1HD1  ILE   7          1HD1      ILE   7   1.425  -2.995   2.313
   53   2HD1  ILE   7          2HD1      ILE   7   3.113  -3.498   2.555
   54   3HD1  ILE   7          3HD1      ILE   7   2.718  -2.322   1.288
   55    H    LEU   8           H        LEU   8   1.477   1.341  -0.438
   56    HA   LEU   8           HA       LEU   8   0.846   4.069   0.151
   57   1HB   LEU   8          1HB       LEU   8   0.566   2.264  -2.299
   58   2HB   LEU   8          2HB       LEU   8   0.136   3.947  -2.375
   59    HG   LEU   8           HG       LEU   8   2.919   3.328  -1.264
   60   1HD1  LEU   8          1HD2      LEU   8   3.898   3.123  -3.525
   61   2HD1  LEU   8          2HD2      LEU   8   2.266   3.099  -4.257
   62   3HD1  LEU   8          3HD2      LEU   8   2.790   1.783  -3.174
   63   1HD2  LEU   8          1HD1      LEU   8   1.912   5.559  -3.138
   64   2HD2  LEU   8          2HD1      LEU   8   2.129   5.701  -1.376
   65   3HD2  LEU   8          3HD1      LEU   8   3.537   5.425  -2.420
   66    H    LYS   9           H        LYS   9  -0.938   4.651   1.177
   67    HA   LYS   9           HA       LYS   9  -3.643   3.298   0.598
   68   1HB   LYS   9          2HB       LYS   9  -2.677   2.741   2.834
   69   2HB   LYS   9          1HB       LYS   9  -2.641   4.437   3.260
   70   1HG   LYS   9          1HG       LYS   9  -4.562   3.411   4.305
   71   2HG   LYS   9          2HG       LYS   9  -5.131   4.570   3.127
   72   1HD   LYS   9          2HD       LYS   9  -6.560   2.603   3.047
   73   2HD   LYS   9          1HD       LYS   9  -5.715   2.753   1.527
   74   1HE   LYS   9          2HE       LYS   9  -5.772   0.404   2.106
   75   2HE   LYS   9          1HE       LYS   9  -4.094   0.915   2.232
   76   1HZ   LYS   9          1HZ       LYS   9  -5.981   0.628   4.513
   77   2HZ   LYS   9          2HZ       LYS   9  -4.424   1.106   4.651
   78    H    ASN  10           H        ASN  10  -4.155   4.872  -1.061
   79    HA   ASN  10           HA       ASN  10  -4.244   7.779  -0.315
   80   1HB   ASN  10          1HB       ASN  10  -3.428   7.049  -2.603
   81   2HB   ASN  10          2HB       ASN  10  -5.060   6.559  -3.024
   82   1HD2  ASN  10          1HD2      ASN  10  -6.479   8.185  -3.680
   83   2HD2  ASN  10          2HD2      ASN  10  -6.008   9.956  -3.755
   84    H    GLY  11           H        GLY  11  -5.907   8.336   0.920
   85   1HA   GLY  11          1HA       GLY  11  -8.711   8.226   0.104
   86   2HA   GLY  11          2HA       GLY  11  -8.438   6.890   1.236
   87    HXT  GLY  11           HO        OH  12  -8.456  10.743   2.463
  Start of MODEL    4
    1   1H    GLY   1          1H        GLY   1  -4.199  -7.142  -2.544
    2   2H    GLY   1          2H        GLY   1  -5.181  -7.555  -1.304
    3   1HA   GLY   1          1HA       GLY   1  -5.400  -5.221  -1.731
    4   2HA   GLY   1          2HA       GLY   1  -4.741  -5.504  -0.122
    5    H    PHE   2           H        PHE   2  -2.534  -4.977   0.272
    6    HA   PHE   2           HA       PHE   2  -0.657  -4.127  -1.824
    7   1HB   PHE   2          2HB       PHE   2  -2.513  -1.892  -0.975
    8   2HB   PHE   2          1HB       PHE   2  -1.324  -1.867   0.217
    9    HD1  PHE   2           HD1      PHE   2   1.271  -1.704  -0.540
   10    HD2  PHE   2           HD2      PHE   2  -2.061  -0.915  -3.152
   11    HE1  PHE   2           HE1      PHE   2   2.735  -0.419  -2.044
   12    HE2  PHE   2           HE2      PHE   2  -0.575   0.361  -4.639
   13    HZ   PHE   2           HZ       PHE   2   1.824   0.602  -4.093
   14    H    ALA   3           H        ALA   3   0.344  -5.810  -0.784
   15    HA   ALA   3           HA       ALA   3   1.909  -4.830   1.729
   16   1HB   ALA   3          1HB       ALA   3   0.799  -7.141   2.290
   17   2HB   ALA   3          2HB       ALA   3   1.563  -7.874   0.881
   18   3HB   ALA   3          3HB       ALA   3   2.549  -7.313   2.218
   19    H    SER   4           H        SER   4   3.050  -3.539   0.358
   20    HA   SER   4           HA       SER   4   5.549  -4.731  -0.746
   21   1HB   SER   4          1HB       SER   4   3.690  -3.181  -2.689
   22   2HB   SER   4          2HB       SER   4   5.402  -3.512  -2.980
   23    HG   SER   4           HG       SER   4   4.937  -5.733  -2.809
   24    H    LEU   5           H        LEU   5   7.011  -3.365   0.154
   25    HA   LEU   5           HA       LEU   5   6.047  -0.907   1.417
   26   1HB   LEU   5          2HB       LEU   5   8.654  -2.493   1.466
   27   2HB   LEU   5          1HB       LEU   5   8.626  -0.916   2.211
   28    HG   LEU   5           HG       LEU   5   6.591  -3.083   3.002
   29   1HD1  LEU   5          1HD2      LEU   5   9.320  -2.504   4.330
   30   2HD1  LEU   5          2HD2      LEU   5   8.068  -3.614   4.943
   31   3HD1  LEU   5          3HD2      LEU   5   8.890  -3.969   3.413
   32   1HD2  LEU   5          1HD1      LEU   5   6.340  -1.736   5.094
   33   2HD2  LEU   5          2HD1      LEU   5   7.527  -0.544   4.509
   34   3HD2  LEU   5          3HD1      LEU   5   5.963  -0.729   3.688
   35    HA   2MT   6           HA       PRO   6   6.761   1.252   2.000
   36   2HB   2MT   6          2HB       PRO   6   5.683   3.847   1.408
   37   1HB   2MT   6          1HB       PRO   6   7.432   3.653   1.567
   38   1HD2  2MT   6          1HD2      PRO   6   7.436   2.592  -3.212
   39   2HD2  2MT   6          2HD2      PRO   6   6.123   1.587  -2.567
   40   3HD2  2MT   6          3HD2      PRO   6   7.715   0.866  -2.905
   41   1HD3  2MT   6          1HD3      PRO   6   9.449   3.245  -1.689
   42   2HD3  2MT   6          2HD3      PRO   6   9.792   1.551  -1.268
   43   3HD3  2MT   6          3HD3      PRO   6   9.476   2.745   0.014
   44    H    ILE   7           H        ILE   7   3.888   1.699   2.685
   45    HA   ILE   7           HA       ILE   7   2.419   0.305   0.455
   46    HB   ILE   7           HB       ILE   7   2.252   0.254   3.565
   47   1HG1  ILE   7          2HG1      ILE   7   2.778  -2.030   1.565
   48   2HG1  ILE   7          1HG1      ILE   7   4.038  -1.196   2.426
   49   1HG2  ILE   7          1HG2      ILE   7   0.352  -1.328   3.343
   50   2HG2  ILE   7          2HG2      ILE   7   0.298  -0.985   1.582
   51   3HG2  ILE   7          3HG2      ILE   7  -0.024   0.301   2.774
   52   1HD1  ILE   7          1HD1      ILE   7   3.628  -3.285   3.573
   53   2HD1  ILE   7          2HD1      ILE   7   1.896  -2.946   3.757
   54   3HD1  ILE   7          3HD1      ILE   7   3.098  -1.968   4.647
   55    H    LEU   8           H        LEU   8   1.568   2.056  -0.696
   56    HA   LEU   8           HA       LEU   8  -0.008   4.088   0.359
   57   1HB   LEU   8          1HB       LEU   8  -0.023   2.516  -2.301
   58   2HB   LEU   8          2HB       LEU   8  -0.687   4.109  -2.070
   59    HG   LEU   8           HG       LEU   8   1.456   5.129  -1.764
   60   1HD1  LEU   8          1HD1      LEU   8   3.694   4.058  -2.199
   61   2HD1  LEU   8          2HD1      LEU   8   2.935   2.461  -1.990
   62   3HD1  LEU   8          3HD1      LEU   8   3.005   3.631  -0.639
   63   1HD2  LEU   8          1HD2      LEU   8   2.364   4.643  -4.084
   64   2HD2  LEU   8          2HD2      LEU   8   0.570   4.562  -4.092
   65   3HD2  LEU   8          3HD2      LEU   8   1.535   3.058  -4.056
   66    H    LYS   9           H        LYS   9  -1.335   2.958   1.975
   67    HA   LYS   9           HA       LYS   9  -4.042   2.108   0.949
   68   1HB   LYS   9          1HB       LYS   9  -2.709  -0.007   0.816
   69   2HB   LYS   9          2HB       LYS   9  -2.332   0.086   2.529
   70   1HG   LYS   9          1HG       LYS   9  -4.773  -0.181   3.096
   71   2HG   LYS   9          2HG       LYS   9  -5.191  -0.120   1.390
   72   1HD   LYS   9          2HD       LYS   9  -5.273  -2.417   2.101
   73   2HD   LYS   9          1HD       LYS   9  -3.952  -2.249   0.955
   74   1HE   LYS   9          1HE       LYS   9  -2.278  -2.248   2.870
   75   2HE   LYS   9          2HE       LYS   9  -3.605  -2.349   4.036
   76   1HZ   LYS   9          1HZ       LYS   9  -4.230  -4.469   3.081
   77   2HZ   LYS   9          2HZ       LYS   9  -2.681  -4.498   3.600
   78    H    ASN  10           H        ASN  10  -5.509   3.040   2.482
   79    HA   ASN  10           HA       ASN  10  -4.534   3.778   5.225
   80   1HB   ASN  10          2HB       ASN  10  -5.886   5.429   3.839
   81   2HB   ASN  10          1HB       ASN  10  -7.304   4.415   4.030
   82   1HD2  ASN  10          1HD2      ASN  10  -8.425   4.563   5.986
   83   2HD2  ASN  10          2HD2      ASN  10  -7.913   5.682   7.347
   84    H    GLY  11           H        GLY  11  -4.475   2.039   6.496
   85   1HA   GLY  11          1HA       GLY  11  -5.516   0.405   8.008
   86   2HA   GLY  11          2HA       GLY  11  -6.950   0.319   6.997
   87    HXT  GLY  11           HO        OH  12  -5.711  -2.135   4.870
  Start of MODEL    5
    1   1H    GLY   1          1H        GLY   1   0.720 -13.045   4.450
    2   2H    GLY   1          2H        GLY   1  -0.496 -11.968   4.266
    3   1HA   GLY   1          1HA       GLY   1   0.920 -10.143   5.073
    4   2HA   GLY   1          2HA       GLY   1   2.226 -11.312   5.255
    5    H    PHE   2           H        PHE   2   0.478  -9.346   3.016
    6    HA   PHE   2           HA       PHE   2   2.561  -9.694   0.928
    7   1HB   PHE   2          2HB       PHE   2   0.187 -11.546   0.587
    8   2HB   PHE   2          1HB       PHE   2  -0.365 -10.103  -0.103
    9    HD1  PHE   2           HD1      PHE   2   0.556  -9.243  -2.271
   10    HD2  PHE   2           HD2      PHE   2   2.312 -12.674  -0.355
   11    HE1  PHE   2           HE1      PHE   2   1.776  -9.786  -4.338
   12    HE2  PHE   2           HE2      PHE   2   3.523 -13.200  -2.432
   13    HZ   PHE   2           HZ       PHE   2   3.260 -11.761  -4.424
   14    H    ALA   3           H        ALA   3   2.808  -7.627   1.753
   15    HA   ALA   3           HA       ALA   3   1.230  -5.578   0.080
   16   1HB   ALA   3          1HB       ALA   3   0.181  -5.506   2.498
   17   2HB   ALA   3          2HB       ALA   3   1.774  -5.241   3.202
   18   3HB   ALA   3          3HB       ALA   3   1.052  -4.004   2.179
   19    H    SER   4           H        SER   4   2.842  -4.801  -1.170
   20    HA   SER   4           HA       SER   4   5.674  -4.906  -0.413
   21   1HB   SER   4          1HB       SER   4   6.122  -3.983  -2.660
   22   2HB   SER   4          2HB       SER   4   4.962  -5.302  -2.739
   23    HG   SER   4           HG       SER   4   3.298  -3.720  -2.815
   24    H    LEU   5           H        LEU   5   7.074  -3.350   0.223
   25    HA   LEU   5           HA       LEU   5   5.949  -0.925   1.421
   26   1HB   LEU   5          2HB       LEU   5   8.692  -2.273   1.396
   27   2HB   LEU   5          1HB       LEU   5   8.556  -0.669   2.067
   28    HG   LEU   5           HG       LEU   5   6.748  -2.942   3.072
   29   1HD1  LEU   5          1HD2      LEU   5   8.375  -3.304   4.931
   30   2HD1  LEU   5          2HD2      LEU   5   9.117  -3.674   3.364
   31   3HD1  LEU   5          3HD2      LEU   5   9.515  -2.150   4.194
   32   1HD2  LEU   5          1HD1      LEU   5   7.630  -0.304   4.438
   33   2HD2  LEU   5          2HD1      LEU   5   6.040  -0.581   3.699
   34   3HD2  LEU   5          3HD1      LEU   5   6.527  -1.528   5.116
   35    HA   2MT   6           HA       PRO   6   6.562   1.309   1.845
   36   2HB   2MT   6          2HB       PRO   6   5.279   3.795   1.197
   37   1HB   2MT   6          1HB       PRO   6   7.043   3.722   1.251
   38   1HD2  2MT   6          1HD2      PRO   6   7.241   0.725  -3.090
   39   2HD2  2MT   6          2HD2      PRO   6   5.626   1.353  -2.685
   40   3HD2  2MT   6          3HD2      PRO   6   6.821   2.410  -3.460
   41   1HD3  2MT   6          1HD3      PRO   6   9.042   2.861  -0.382
   42   2HD3  2MT   6          2HD3      PRO   6   8.879   3.267  -2.103
   43   3HD3  2MT   6          3HD3      PRO   6   9.358   1.623  -1.622
   44    H    ILE   7           H        ILE   7   3.708   1.601   2.689
   45    HA   ILE   7           HA       ILE   7   2.272  -0.167   0.718
   46    HB   ILE   7           HB       ILE   7   2.129   0.216   3.788
   47   1HG1  ILE   7          2HG1      ILE   7   2.824  -2.301   2.137
   48   2HG1  ILE   7          1HG1      ILE   7   4.031  -1.271   2.838
   49   1HG2  ILE   7          1HG2      ILE   7  -0.143  -0.024   2.892
   50   2HG2  ILE   7          2HG2      ILE   7   0.335  -1.483   1.978
   51   3HG2  ILE   7          3HG2      ILE   7   0.334  -1.480   3.774
   52   1HD1  ILE   7          1HD1      ILE   7   3.182  -1.730   5.167
   53   2HD1  ILE   7          2HD1      ILE   7   2.002  -2.884   4.485
   54   3HD1  ILE   7          3HD1      ILE   7   3.743  -3.182   4.304
   55    H    LEU   8           H        LEU   8   1.509   1.386  -0.598
   56    HA   LEU   8           HA       LEU   8   0.667   3.986   0.251
   57   1HB   LEU   8          1HB       LEU   8   0.700   2.482  -2.409
   58   2HB   LEU   8          2HB       LEU   8   0.176   4.139  -2.322
   59    HG   LEU   8           HG       LEU   8   2.891   3.531  -1.049
   60   1HD1  LEU   8          1HD2      LEU   8   2.517   3.637  -4.096
   61   2HD1  LEU   8          2HD2      LEU   8   4.072   3.639  -3.213
   62   3HD1  LEU   8          3HD2      LEU   8   3.011   2.221  -3.133
   63   1HD2  LEU   8          1HD1      LEU   8   3.474   5.780  -1.896
   64   2HD2  LEU   8          2HD1      LEU   8   1.969   5.857  -0.958
   65   3HD2  LEU   8          3HD1      LEU   8   1.909   5.916  -2.738
   66    H    LYS   9           H        LYS   9  -1.236   4.421   1.100
   67    HA   LYS   9           HA       LYS   9  -3.795   2.974   0.178
   68   1HB   LYS   9          1HB       LYS   9  -3.123   2.481   2.534
   69   2HB   LYS   9          2HB       LYS   9  -3.199   4.186   2.928
   70   1HG   LYS   9          1HG       LYS   9  -5.200   3.176   3.736
   71   2HG   LYS   9          2HG       LYS   9  -5.679   4.197   2.391
   72   1HD   LYS   9          2HD       LYS   9  -5.837   2.141   0.892
   73   2HD   LYS   9          1HD       LYS   9  -5.255   1.141   2.214
   74   1HE   LYS   9          1HE       LYS   9  -7.633   0.826   2.126
   75   2HE   LYS   9          2HE       LYS   9  -7.317   1.756   3.588
   76   1HZ   LYS   9          1HZ       LYS   9  -7.981   3.756   2.396
   77   2HZ   LYS   9          2HZ       LYS   9  -9.177   2.641   2.388
   78    H    ASN  10           H        ASN  10  -4.084   4.511  -1.573
   79    HA   ASN  10           HA       ASN  10  -4.366   7.426  -0.893
   80   1HB   ASN  10          2HB       ASN  10  -3.100   6.682  -2.977
   81   2HB   ASN  10          1HB       ASN  10  -4.619   6.174  -3.690
   82   1HD2  ASN  10          1HD2      ASN  10  -2.698   8.938  -2.716
   83   2HD2  ASN  10          2HD2      ASN  10  -3.728  10.178  -3.592
   84    H    GLY  11           H        GLY  11  -6.236   7.851   0.080
   85   1HA   GLY  11          1HA       GLY  11  -8.602   8.384   0.102
   86   2HA   GLY  11          2HA       GLY  11  -8.882   7.368  -1.302
   87    HXT  GLY  11           HO        OH  12  -9.241   5.319  -1.033
  Start of MODEL    6
    1   1H    GLY   1          1H        GLY   1   6.379 -12.723   2.852
    2   2H    GLY   1          2H        GLY   1   5.851 -13.028   4.369
    3   1HA   GLY   1          1HA       GLY   1   4.337 -13.998   2.804
    4   2HA   GLY   1          2HA       GLY   1   3.544 -12.738   3.745
    5    H    PHE   2           H        PHE   2   2.972 -10.787   2.697
    6    HA   PHE   2           HA       PHE   2   3.796 -10.141  -0.077
    7   1HB   PHE   2          2HB       PHE   2   1.387 -11.970   0.041
    8   2HB   PHE   2          1HB       PHE   2   0.702 -10.445   0.302
    9    HD1  PHE   2           HD1      PHE   2   2.705 -12.412  -2.136
   10    HD2  PHE   2           HD2      PHE   2   0.570  -8.726  -1.520
   11    HE1  PHE   2           HE1      PHE   2   2.748 -11.970  -4.557
   12    HE2  PHE   2           HE2      PHE   2   0.625  -8.301  -3.943
   13    HZ   PHE   2           HZ       PHE   2   1.712  -9.917  -5.465
   14    H    ALA   3           H        ALA   3   4.580  -8.500   1.226
   15    HA   ALA   3           HA       ALA   3   2.575  -6.158   1.361
   16   1HB   ALA   3          1HB       ALA   3   2.834  -7.017   3.832
   17   2HB   ALA   3          2HB       ALA   3   4.588  -6.900   3.718
   18   3HB   ALA   3          3HB       ALA   3   3.612  -5.438   3.678
   19    H    SER   4           H        SER   4   3.462  -5.273  -0.445
   20    HA   SER   4           HA       SER   4   6.419  -4.902  -0.762
   21   1HB   SER   4          2HB       SER   4   5.889  -3.926  -2.971
   22   2HB   SER   4          1HB       SER   4   5.149  -5.508  -2.754
   23    HG   SER   4           HG       SER   4   3.868  -2.994  -2.421
   24    H    LEU   5           H        LEU   5   7.443  -3.288   0.178
   25    HA   LEU   5           HA       LEU   5   5.998  -0.991   1.356
   26   1HB   LEU   5          2HB       LEU   5   8.881  -2.037   1.427
   27   2HB   LEU   5          1HB       LEU   5   8.524  -0.469   2.105
   28    HG   LEU   5           HG       LEU   5   7.028  -2.995   3.027
   29   1HD1  LEU   5          1HD2      LEU   5   8.593  -3.076   4.969
   30   2HD1  LEU   5          2HD2      LEU   5   9.553  -1.738   4.286
   31   3HD1  LEU   5          3HD2      LEU   5   9.470  -3.306   3.445
   32   1HD2  LEU   5          1HD1      LEU   5   7.354  -0.233   4.391
   33   2HD2  LEU   5          2HD1      LEU   5   5.872  -0.825   3.609
   34   3HD2  LEU   5          3HD1      LEU   5   6.483  -1.637   5.059
   35    HA   2MT   6           HA       PRO   6   6.583   1.252   1.848
   36   2HB   2MT   6          2HB       PRO   6   5.123   3.673   1.317
   37   1HB   2MT   6          1HB       PRO   6   6.889   3.704   1.295
   38   1HD2  2MT   6          1HD2      PRO   6   5.474   1.318  -2.633
   39   2HD2  2MT   6          2HD2      PRO   6   7.112   0.804  -3.100
   40   3HD2  2MT   6          3HD2      PRO   6   6.571   2.464  -3.430
   41   1HD3  2MT   6          1HD3      PRO   6   8.862   3.007  -0.418
   42   2HD3  2MT   6          2HD3      PRO   6   9.213   1.815  -1.692
   43   3HD3  2MT   6          3HD3      PRO   6   8.615   3.433  -2.123
   44    H    ILE   7           H        ILE   7   3.780   1.480   2.821
   45    HA   ILE   7           HA       ILE   7   2.093  -0.095   0.886
   46    HB   ILE   7           HB       ILE   7   2.068   0.316   3.930
   47   1HG1  ILE   7          1HG1      ILE   7   3.654  -1.431   3.107
   48   2HG1  ILE   7          2HG1      ILE   7   2.370  -2.045   4.105
   49   1HG2  ILE   7          1HG2      ILE   7  -0.124  -0.948   2.239
   50   2HG2  ILE   7          2HG2      ILE   7  -0.230   0.497   3.282
   51   3HG2  ILE   7          3HG2      ILE   7   0.050  -1.092   4.022
   52   1HD1  ILE   7          1HD1      ILE   7   2.889  -3.581   2.206
   53   2HD1  ILE   7          2HD1      ILE   7   1.203  -3.029   2.106
   54   3HD1  ILE   7          3HD1      ILE   7   2.439  -2.334   1.027
   55    H    LEU   8           H        LEU   8   1.416   1.466  -0.470
   56    HA   LEU   8           HA       LEU   8   0.891   4.177   0.279
   57   1HB   LEU   8          2HB       LEU   8   0.576   2.540  -2.282
   58   2HB   LEU   8          1HB       LEU   8   0.220   4.243  -2.259
   59    HG   LEU   8           HG       LEU   8   2.956   3.433  -1.151
   60   1HD1  LEU   8          1HD2      LEU   8   2.342   3.423  -4.160
   61   2HD1  LEU   8          2HD2      LEU   8   3.961   3.329  -3.406
   62   3HD1  LEU   8          3HD2      LEU   8   2.791   2.019  -3.157
   63   1HD2  LEU   8          1HD1      LEU   8   2.075   5.821  -2.891
   64   2HD2  LEU   8          2HD1      LEU   8   3.681   5.570  -2.162
   65   3HD2  LEU   8          3HD1      LEU   8   2.270   5.841  -1.120
   66    H    LYS   9           H        LYS   9  -0.886   4.827   1.251
   67    HA   LYS   9           HA       LYS   9  -3.607   3.551   0.652
   68   1HB   LYS   9          2HB       LYS   9  -2.862   3.205   2.980
   69   2HB   LYS   9          1HB       LYS   9  -2.668   4.929   3.223
   70   1HG   LYS   9          2HG       LYS   9  -4.704   4.270   4.284
   71   2HG   LYS   9          1HG       LYS   9  -5.146   5.273   2.916
   72   1HD   LYS   9          1HD       LYS   9  -5.677   3.162   1.577
   73   2HD   LYS   9          2HD       LYS   9  -5.279   2.176   2.975
   74   1HE   LYS   9          1HE       LYS   9  -7.540   4.297   2.864
   75   2HE   LYS   9          2HE       LYS   9  -7.763   2.571   2.601
   76   1HZ   LYS   9          1HZ       LYS   9  -8.311   3.215   4.844
   77   2HZ   LYS   9          2HZ       LYS   9  -6.813   3.805   5.122
   78    H    ASN  10           H        ASN  10  -4.970   4.985  -0.549
   79    HA   ASN  10           HA       ASN  10  -4.416   7.936  -0.559
   80   1HB   ASN  10          2HB       ASN  10  -4.931   6.702  -2.725
   81   2HB   ASN  10          1HB       ASN  10  -6.585   6.470  -2.189
   82   1HD2  ASN  10          2HD2      ASN  10  -7.997   8.220  -2.409
   83   2HD2  ASN  10          1HD2      ASN  10  -7.483   9.834  -3.115
   84    H    GLY  11           H        GLY  11  -5.133   8.871   1.240
   85   1HA   GLY  11          1HA       GLY  11  -6.871   9.860   2.653
   86   2HA   GLY  11          2HA       GLY  11  -8.039   8.656   2.133
   87    HXT  GLY  11           HO        OH  12  -7.254   6.354   4.600
  Start of MODEL    7
    1   1H    GLY   1          1H        GLY   1  -6.611  -2.757  -0.975
    2   2H    GLY   1          2H        GLY   1  -5.195  -2.136  -0.445
    3   1HA   GLY   1          1HA       GLY   1  -4.938  -4.451  -1.105
    4   2HA   GLY   1          2HA       GLY   1  -5.527  -4.025  -2.711
    5    H    PHE   2           H        PHE   2  -2.819  -3.777  -0.486
    6    HA   PHE   2           HA       PHE   2  -0.815  -3.523  -2.617
    7   1HB   PHE   2          2HB       PHE   2  -1.939  -0.842  -1.842
    8   2HB   PHE   2          1HB       PHE   2  -0.839  -1.114  -0.594
    9    HD1  PHE   2           HD1      PHE   2  -1.104  -0.530  -4.217
   10    HD2  PHE   2           HD2      PHE   2   1.669  -1.244  -1.007
   11    HE1  PHE   2           HE1      PHE   2   0.741   0.310  -5.611
   12    HE2  PHE   2           HE2      PHE   2   3.507  -0.410  -2.426
   13    HZ   PHE   2           HZ       PHE   2   3.047   0.372  -4.719
   14    H    ALA   3           H        ALA   3  -0.288  -5.379  -1.550
   15    HA   ALA   3           HA       ALA   3   1.203  -5.001   1.168
   16   1HB   ALA   3          1HB       ALA   3   1.569  -7.571   1.238
   17   2HB   ALA   3          2HB       ALA   3   0.723  -7.788  -0.277
   18   3HB   ALA   3          3HB       ALA   3  -0.152  -7.239   1.153
   19    H    SER   4           H        SER   4   2.656  -3.633   0.241
   20    HA   SER   4           HA       SER   4   5.202  -4.822  -0.487
   21   1HB   SER   4          1HB       SER   4   4.243  -4.883  -2.833
   22   2HB   SER   4          2HB       SER   4   3.983  -3.128  -2.771
   23    HG   SER   4           HG       SER   4   6.450  -4.504  -2.476
   24    H    LEU   5           H        LEU   5   6.789  -3.364  -0.008
   25    HA   LEU   5           HA       LEU   5   5.943  -0.907   1.467
   26   1HB   LEU   5          2HB       LEU   5   8.539  -2.514   1.193
   27   2HB   LEU   5          1HB       LEU   5   8.616  -0.917   1.889
   28    HG   LEU   5           HG       LEU   5   6.713  -3.050   3.016
   29   1HD1  LEU   5          1HD2      LEU   5   9.605  -2.463   3.932
   30   2HD1  LEU   5          2HD2      LEU   5   8.447  -3.547   4.745
   31   3HD1  LEU   5          3HD2      LEU   5   9.041  -3.946   3.122
   32   1HD2  LEU   5          1HD1      LEU   5   7.872  -0.490   4.322
   33   2HD2  LEU   5          2HD1      LEU   5   6.211  -0.664   3.720
   34   3HD2  LEU   5          3HD1      LEU   5   6.757  -1.649   5.087
   35    HA   2MT   6           HA       PRO   6   6.726   1.281   1.804
   36   2HB   2MT   6          2HB       PRO   6   5.547   3.831   1.203
   37   1HB   2MT   6          1HB       PRO   6   7.304   3.654   1.140
   38   1HD2  2MT   6          1HD2      PRO   6   8.877   3.047  -2.320
   39   2HD2  2MT   6          2HD2      PRO   6   9.291   1.384  -1.845
   40   3HD2  2MT   6          3HD2      PRO   6   9.131   2.654  -0.608
   41   1HD3  2MT   6          1HD3      PRO   6   5.491   1.302  -2.650
   42   2HD3  2MT   6          2HD3      PRO   6   6.675   2.297  -3.521
   43   3HD3  2MT   6          3HD3      PRO   6   7.043   0.598  -3.157
   44    H    ILE   7           H        ILE   7   3.959   1.831   2.790
   45    HA   ILE   7           HA       ILE   7   2.365  -0.094   1.111
   46    HB   ILE   7           HB       ILE   7   2.377   0.676   4.085
   47   1HG1  ILE   7          1HG1      ILE   7   3.977  -1.132   3.294
   48   2HG1  ILE   7          2HG1      ILE   7   2.855  -1.581   4.546
   49   1HG2  ILE   7          1HG2      ILE   7   0.149  -0.824   2.659
   50   2HG2  ILE   7          2HG2      ILE   7   0.422  -0.790   4.436
   51   3HG2  ILE   7          3HG2      ILE   7   0.049   0.709   3.567
   52   1HD1  ILE   7          1HD1      ILE   7   3.213  -3.387   2.805
   53   2HD1  ILE   7          2HD1      ILE   7   1.501  -2.945   2.987
   54   3HD1  ILE   7          3HD1      ILE   7   2.424  -2.352   1.592
   55    H    LEU   8           H        LEU   8   1.737   1.361  -0.434
   56    HA   LEU   8           HA       LEU   8   0.128   3.706   0.195
   57   1HB   LEU   8          1HB       LEU   8   1.030   2.305  -2.370
   58   2HB   LEU   8          2HB       LEU   8   0.146   3.802  -2.394
   59    HG   LEU   8           HG       LEU   8   2.703   3.764  -0.712
   60   1HD1  LEU   8          1HD2      LEU   8   2.760   3.836  -3.780
   61   2HD1  LEU   8          2HD2      LEU   8   3.403   2.553  -2.725
   62   3HD1  LEU   8          3HD2      LEU   8   4.137   4.167  -2.684
   63   1HD2  LEU   8          1HD1      LEU   8   1.302   5.843  -0.784
   64   2HD2  LEU   8          2HD1      LEU   8   1.494   5.926  -2.553
   65   3HD2  LEU   8          3HD1      LEU   8   2.911   6.109  -1.488
   66    H    LYS   9           H        LYS   9  -1.680   2.668   1.241
   67    HA   LYS   9           HA       LYS   9  -2.921   0.254  -0.088
   68   1HB   LYS   9          2HB       LYS   9  -2.518   0.233   2.381
   69   2HB   LYS   9          1HB       LYS   9  -3.832   1.386   2.608
   70   1HG   LYS   9          1HG       LYS   9  -5.434  -0.255   1.533
   71   2HG   LYS   9          2HG       LYS   9  -4.100  -1.372   1.245
   72   1HD   LYS   9          1HD       LYS   9  -3.708  -1.543   3.755
   73   2HD   LYS   9          2HD       LYS   9  -5.021  -0.405   4.024
   74   1HE   LYS   9          2HE       LYS   9  -5.919  -2.602   4.437
   75   2HE   LYS   9          1HE       LYS   9  -6.663  -2.027   2.948
   76   1HZ   LYS   9          1HZ       LYS   9  -5.033  -3.373   1.714
   77   2HZ   LYS   9          2HZ       LYS   9  -4.355  -3.896   3.106
   78    H    ASN  10           H        ASN  10  -4.334   0.766  -1.908
   79    HA   ASN  10           HA       ASN  10  -6.210   2.928  -1.819
   80   1HB   ASN  10          2HB       ASN  10  -6.509   1.833  -4.057
   81   2HB   ASN  10          1HB       ASN  10  -5.010   2.625  -3.810
   82   1HD2  ASN  10          1HD2      ASN  10  -6.618  -0.317  -4.709
   83   2HD2  ASN  10          2HD2      ASN  10  -5.097  -1.291  -5.035
   84    H    GLY  11           H        GLY  11  -7.648   2.375  -0.175
   85   1HA   GLY  11          1HA       GLY  11  -9.849   1.480   0.448
   86   2HA   GLY  11          2HA       GLY  11  -9.693   0.174  -0.718
   87    HXT  GLY  11           HO        OH  12  -8.443  -1.499  -0.236
  Start of MODEL    8
    1   1H    GLY   1          1H        GLY   1   0.449 -10.532   4.121
    2   2H    GLY   1          2H        GLY   1  -0.993 -10.099   4.759
    3   1HA   GLY   1          1HA       GLY   1  -1.359 -11.608   2.950
    4   2HA   GLY   1          2HA       GLY   1  -2.055 -10.028   2.600
    5    H    PHE   2           H        PHE   2  -1.077  -8.741   0.995
    6    HA   PHE   2           HA       PHE   2   1.493  -9.455  -0.297
    7   1HB   PHE   2          1HB       PHE   2  -0.751 -10.964  -1.438
    8   2HB   PHE   2          2HB       PHE   2  -1.025  -9.491  -2.249
    9    HD1  PHE   2           HD1      PHE   2   1.431 -12.253  -1.803
   10    HD2  PHE   2           HD2      PHE   2   0.573  -8.653  -4.002
   11    HE1  PHE   2           HE1      PHE   2   3.153 -12.841  -3.460
   12    HE2  PHE   2           HE2      PHE   2   2.300  -9.259  -5.647
   13    HZ   PHE   2           HZ       PHE   2   3.592 -11.349  -5.381
   14    H    ALA   3           H        ALA   3   1.764  -7.420   0.602
   15    HA   ALA   3           HA       ALA   3   1.152  -5.196  -1.437
   16   1HB   ALA   3          1HB       ALA   3   0.537  -3.563   0.538
   17   2HB   ALA   3          2HB       ALA   3   0.671  -4.881   1.698
   18   3HB   ALA   3          3HB       ALA   3  -0.614  -4.903   0.494
   19    H    SER   4           H        SER   4   3.124  -4.469  -2.010
   20    HA   SER   4           HA       SER   4   5.525  -4.935  -0.288
   21   1HB   SER   4          1HB       SER   4   6.833  -4.321  -2.283
   22   2HB   SER   4          2HB       SER   4   5.618  -5.527  -2.684
   23    HG   SER   4           HG       SER   4   4.301  -3.815  -3.465
   24    H    LEU   5           H        LEU   5   6.756  -3.418   0.737
   25    HA   LEU   5           HA       LEU   5   5.834  -0.930   1.434
   26   1HB   LEU   5          2HB       LEU   5   8.578  -2.288   1.565
   27   2HB   LEU   5          1HB       LEU   5   8.438  -0.620   2.066
   28    HG   LEU   5           HG       LEU   5   6.677  -1.138   3.687
   29   1HD1  LEU   5          1HD1      LEU   5   6.173  -3.480   4.418
   30   2HD1  LEU   5          2HD1      LEU   5   5.554  -3.089   2.812
   31   3HD1  LEU   5          3HD1      LEU   5   7.020  -4.090   2.955
   32   1HD2  LEU   5          1HD2      LEU   5   9.219  -2.852   4.080
   33   2HD2  LEU   5          2HD2      LEU   5   9.087  -1.105   4.401
   34   3HD2  LEU   5          3HD2      LEU   5   8.155  -2.255   5.378
   35    HA   2MT   6           HA       PRO   6   6.677   1.261   1.868
   36   2HB   2MT   6          2HB       PRO   6   5.435   3.804   1.347
   37   1HB   2MT   6          1HB       PRO   6   7.195   3.669   1.270
   38   1HD2  2MT   6          1HD2      PRO   6   6.604   2.397  -3.424
   39   2HD2  2MT   6          2HD2      PRO   6   5.442   1.362  -2.569
   40   3HD2  2MT   6          3HD2      PRO   6   7.012   0.702  -3.081
   41   1HD3  2MT   6          1HD3      PRO   6   8.778   3.194  -2.202
   42   2HD3  2MT   6          2HD3      PRO   6   9.040   2.776  -0.497
   43   3HD3  2MT   6          3HD3      PRO   6   9.238   1.535  -1.758
   44    H    ILE   7           H        ILE   7   3.939   1.814   2.896
   45    HA   ILE   7           HA       ILE   7   2.223  -0.007   1.226
   46    HB   ILE   7           HB       ILE   7   2.247   0.815   4.189
   47   1HG1  ILE   7          1HG1      ILE   7   3.908  -0.957   3.696
   48   2HG1  ILE   7          2HG1      ILE   7   2.588  -1.525   4.668
   49   1HG2  ILE   7          1HG2      ILE   7   0.303  -0.664   4.505
   50   2HG2  ILE   7          2HG2      ILE   7   0.113  -0.785   2.721
   51   3HG2  ILE   7          3HG2      ILE   7  -0.062   0.786   3.550
   52   1HD1  ILE   7          1HD1      ILE   7   2.987  -2.149   1.670
   53   2HD1  ILE   7          2HD1      ILE   7   1.581  -2.689   2.628
   54   3HD1  ILE   7          3HD1      ILE   7   3.209  -3.259   3.040
   55    H    LEU   8           H        LEU   8   1.425   1.342  -0.284
   56    HA   LEU   8           HA       LEU   8   0.823   4.108   0.123
   57   1HB   LEU   8          2HB       LEU   8   0.436   2.125  -2.169
   58   2HB   LEU   8          1HB       LEU   8   0.004   3.799  -2.355
   59    HG   LEU   8           HG       LEU   8   2.832   3.255  -1.320
   60   1HD1  LEU   8          1HD2      LEU   8   3.712   2.877  -3.601
   61   2HD1  LEU   8          2HD2      LEU   8   2.622   1.570  -3.099
   62   3HD1  LEU   8          3HD2      LEU   8   2.049   2.801  -4.255
   63   1HD2  LEU   8          1HD1      LEU   8   2.038   5.616  -1.577
   64   2HD2  LEU   8          2HD1      LEU   8   3.401   5.256  -2.657
   65   3HD2  LEU   8          3HD1      LEU   8   1.746   5.342  -3.313
   66    H    LYS   9           H        LYS   9  -0.916   4.794   1.151
   67    HA   LYS   9           HA       LYS   9  -3.646   3.408   0.819
   68   1HB   LYS   9          1HB       LYS   9  -2.668   3.210   3.094
   69   2HB   LYS   9          2HB       LYS   9  -2.620   4.961   3.249
   70   1HG   LYS   9          1HG       LYS   9  -5.171   5.012   2.976
   71   2HG   LYS   9          2HG       LYS   9  -5.163   3.266   2.804
   72   1HD   LYS   9          1HD       LYS   9  -5.818   3.715   5.064
   73   2HD   LYS   9          2HD       LYS   9  -4.216   3.016   5.125
   74   1HE   LYS   9          2HE       LYS   9  -4.302   4.798   6.762
   75   2HE   LYS   9          1HE       LYS   9  -3.217   5.342   5.489
   76   1HZ   LYS   9          1HZ       LYS   9  -6.074   6.121   5.763
   77   2HZ   LYS   9          2HZ       LYS   9  -5.081   6.636   4.571
   78    H    ASN  10           H        ASN  10  -4.431   4.716  -0.945
   79    HA   ASN  10           HA       ASN  10  -4.310   7.705  -0.768
   80   1HB   ASN  10          2HB       ASN  10  -4.051   6.525  -2.995
   81   2HB   ASN  10          1HB       ASN  10  -5.742   6.057  -2.944
   82   1HD2  ASN  10          1HD2      ASN  10  -7.247   7.605  -3.588
   83   2HD2  ASN  10          2HD2      ASN  10  -6.784   9.305  -4.099
   84    H    GLY  11           H        GLY  11  -5.617   8.554   0.701
   85   1HA   GLY  11          1HA       GLY  11  -7.875   9.301   1.439
   86   2HA   GLY  11          2HA       GLY  11  -8.592   7.797   0.882
   87    HXT  GLY  11           HO        OH  12  -7.670   5.930   3.699
  Start of MODEL    9
    1   1H    GLY   1          1H        GLY   1  -0.581 -13.267  -0.194
    2   2H    GLY   1          2H        GLY   1  -1.701 -12.098   0.036
    3   1HA   GLY   1          1HA       GLY   1  -0.427 -11.165   1.905
    4   2HA   GLY   1          2HA       GLY   1   0.778 -12.423   1.639
    5    H    PHE   2           H        PHE   2  -0.405  -9.360   0.556
    6    HA   PHE   2           HA       PHE   2   2.047  -8.849  -1.012
    7   1HB   PHE   2          2HB       PHE   2  -0.182  -9.954  -2.720
    8   2HB   PHE   2          1HB       PHE   2  -0.612  -8.323  -2.589
    9    HD1  PHE   2           HD1      PHE   2   0.759  -6.484  -3.642
   10    HD2  PHE   2           HD2      PHE   2   2.074 -10.580  -3.800
   11    HE1  PHE   2           HE1      PHE   2   2.409  -5.898  -5.370
   12    HE2  PHE   2           HE2      PHE   2   3.716  -9.974  -5.531
   13    HZ   PHE   2           HZ       PHE   2   3.890  -7.636  -6.316
   14    H    ALA   3           H        ALA   3   2.165  -7.517   0.765
   15    HA   ALA   3           HA       ALA   3   0.912  -4.761   0.076
   16   1HB   ALA   3          1HB       ALA   3   1.037  -4.110   2.600
   17   2HB   ALA   3          2HB       ALA   3   1.611  -5.713   3.032
   18   3HB   ALA   3          3HB       ALA   3  -0.030  -5.501   2.425
   19    H    SER   4           H        SER   4   2.607  -4.402  -1.281
   20    HA   SER   4           HA       SER   4   5.439  -4.806  -0.516
   21   1HB   SER   4          1HB       SER   4   4.209  -3.432  -2.993
   22   2HB   SER   4          2HB       SER   4   5.926  -3.783  -2.775
   23    HG   SER   4           HG       SER   4   5.382  -5.983  -2.528
   24    H    LEU   5           H        LEU   5   6.926  -3.342   0.160
   25    HA   LEU   5           HA       LEU   5   5.923  -0.903   1.394
   26   1HB   LEU   5          2HB       LEU   5   8.604  -2.360   1.326
   27   2HB   LEU   5          1HB       LEU   5   8.556  -0.763   2.020
   28    HG   LEU   5           HG       LEU   5   6.633  -2.945   3.012
   29   1HD1  LEU   5          1HD2      LEU   5   9.454  -2.335   4.112
   30   2HD1  LEU   5          2HD2      LEU   5   8.255  -3.431   4.846
   31   3HD1  LEU   5          3HD2      LEU   5   8.957  -3.821   3.265
   32   1HD2  LEU   5          1HD1      LEU   5   7.686  -0.386   4.406
   33   2HD2  LEU   5          2HD1      LEU   5   6.517  -1.551   5.076
   34   3HD2  LEU   5          3HD1      LEU   5   6.076  -0.555   3.679
   35    HA   2MT   6           HA       PRO   6   6.595   1.297   1.895
   36   2HB   2MT   6          2HB       PRO   6   5.399   3.845   1.332
   37   1HB   2MT   6          1HB       PRO   6   7.160   3.709   1.378
   38   1HD2  2MT   6          1HD2      PRO   6   7.251   0.857  -3.060
   39   2HD2  2MT   6          2HD2      PRO   6   6.887   2.567  -3.374
   40   3HD2  2MT   6          3HD2      PRO   6   5.658   1.525  -2.631
   41   1HD3  2MT   6          1HD3      PRO   6   9.126   2.843  -0.290
   42   2HD3  2MT   6          2HD3      PRO   6   8.972   3.312  -1.995
   43   3HD3  2MT   6          3HD3      PRO   6   9.400   1.639  -1.572
   44    H    ILE   7           H        ILE   7   3.743   1.631   2.742
   45    HA   ILE   7           HA       ILE   7   2.330  -0.109   0.734
   46    HB   ILE   7           HB       ILE   7   2.144   0.242   3.804
   47   1HG1  ILE   7          2HG1      ILE   7   2.842  -2.263   2.140
   48   2HG1  ILE   7          1HG1      ILE   7   4.054  -1.244   2.848
   49   1HG2  ILE   7          1HG2      ILE   7   0.372  -1.439   1.956
   50   2HG2  ILE   7          2HG2      ILE   7   0.348  -1.451   3.752
   51   3HG2  ILE   7          3HG2      ILE   7  -0.118   0.013   2.877
   52   1HD1  ILE   7          1HD1      ILE   7   3.749  -3.162   4.304
   53   2HD1  ILE   7          2HD1      ILE   7   2.011  -2.846   4.491
   54   3HD1  ILE   7          3HD1      ILE   7   3.205  -1.707   5.172
   55    H    LEU   8           H        LEU   8   1.555   1.443  -0.578
   56    HA   LEU   8           HA       LEU   8   0.628   4.016   0.271
   57   1HB   LEU   8          2HB       LEU   8   0.679   2.500  -2.383
   58   2HB   LEU   8          1HB       LEU   8   0.094   4.136  -2.295
   59    HG   LEU   8           HG       LEU   8   2.847   3.639  -1.060
   60   1HD1  LEU   8          1HD2      LEU   8   3.997   3.772  -3.237
   61   2HD1  LEU   8          2HD2      LEU   8   2.433   3.711  -4.103
   62   3HD1  LEU   8          3HD2      LEU   8   2.988   2.318  -3.137
   63   1HD2  LEU   8          1HD1      LEU   8   1.840   5.929  -0.973
   64   2HD2  LEU   8          2HD1      LEU   8   1.754   5.972  -2.752
   65   3HD2  LEU   8          3HD1      LEU   8   3.335   5.902  -1.931
   66    H    LYS   9           H        LYS   9  -1.263   4.287   1.237
   67    HA   LYS   9           HA       LYS   9  -3.761   2.726   0.340
   68   1HB   LYS   9          2HB       LYS   9  -2.775   1.993   2.545
   69   2HB   LYS   9          1HB       LYS   9  -3.036   3.594   3.189
   70   1HG   LYS   9          2HG       LYS   9  -4.813   2.152   3.956
   71   2HG   LYS   9          1HG       LYS   9  -5.501   3.360   2.896
   72   1HD   LYS   9          2HD       LYS   9  -6.607   1.292   2.475
   73   2HD   LYS   9          1HD       LYS   9  -5.702   1.660   1.032
   74   1HE   LYS   9          1HE       LYS   9  -4.712  -0.324   3.211
   75   2HE   LYS   9          2HE       LYS   9  -5.752  -0.804   1.874
   76   1HZ   LYS   9          1HZ       LYS   9  -4.050  -0.064   0.321
   77   2HZ   LYS   9          2HZ       LYS   9  -3.062   0.388   1.543
   78    H    ASN  10           H        ASN  10  -4.381   4.459  -1.112
   79    HA   ASN  10           HA       ASN  10  -4.888   7.186   0.039
   80   1HB   ASN  10          1HB       ASN  10  -3.879   6.918  -2.273
   81   2HB   ASN  10          2HB       ASN  10  -5.410   6.299  -2.866
   82   1HD2  ASN  10          1HD2      ASN  10  -7.001   7.816  -3.372
   83   2HD2  ASN  10          2HD2      ASN  10  -6.766   9.623  -3.159
   84    H    GLY  11           H        GLY  11  -6.656   7.311   1.250
   85   1HA   GLY  11          1HA       GLY  11  -9.381   7.037   0.275
   86   2HA   GLY  11          2HA       GLY  11  -9.002   5.533   1.130
   87    HXT  GLY  11           HO        OH  12  -8.480   5.608   3.195
  Start of MODEL   10
    1   1H    GLY   1          1H        GLY   1  -3.997  -6.150  -4.187
    2   2H    GLY   1          2H        GLY   1  -5.212  -6.426  -3.129
    3   1HA   GLY   1          1HA       GLY   1  -5.026  -4.081  -3.513
    4   2HA   GLY   1          2HA       GLY   1  -4.678  -4.470  -1.831
    5    H    PHE   2           H        PHE   2  -2.518  -4.235  -1.071
    6    HA   PHE   2           HA       PHE   2  -0.231  -3.685  -2.851
    7   1HB   PHE   2          2HB       PHE   2  -1.857  -1.213  -2.171
    8   2HB   PHE   2          1HB       PHE   2  -0.815  -1.367  -0.853
    9    HD1  PHE   2           HD1      PHE   2   1.720  -1.115  -1.124
   10    HD2  PHE   2           HD2      PHE   2  -0.933  -0.831  -4.502
   11    HE1  PHE   2           HE1      PHE   2   3.511  -0.078  -2.466
   12    HE2  PHE   2           HE2      PHE   2   0.868   0.207  -5.816
   13    HZ   PHE   2           HZ       PHE   2   3.092   0.581  -4.802
   14    H    ALA   3           H        ALA   3   0.306  -5.527  -1.740
   15    HA   ALA   3           HA       ALA   3   1.532  -4.919   1.067
   16   1HB   ALA   3          1HB       ALA   3   0.126  -7.132   1.192
   17   2HB   ALA   3          2HB       ALA   3   1.834  -7.484   1.411
   18   3HB   ALA   3          3HB       ALA   3   1.068  -7.828  -0.126
   19    H    SER   4           H        SER   4   2.889  -3.613  -0.198
   20    HA   SER   4           HA       SER   4   5.561  -4.837  -0.688
   21   1HB   SER   4          2HB       SER   4   5.752  -3.818  -2.960
   22   2HB   SER   4          1HB       SER   4   4.521  -5.093  -2.905
   23    HG   SER   4           HG       SER   4   2.946  -3.458  -2.721
   24    H    LEU   5           H        LEU   5   6.965  -3.418   0.273
   25    HA   LEU   5           HA       LEU   5   5.958  -0.942   1.437
   26   1HB   LEU   5          1HB       LEU   5   8.649  -2.400   1.395
   27   2HB   LEU   5          2HB       LEU   5   8.611  -0.783   2.041
   28    HG   LEU   5           HG       LEU   5   6.690  -2.928   3.111
   29   1HD1  LEU   5          1HD2      LEU   5   8.322  -3.354   4.952
   30   2HD1  LEU   5          2HD2      LEU   5   9.016  -3.796   3.381
   31   3HD1  LEU   5          3HD2      LEU   5   9.517  -2.284   4.176
   32   1HD2  LEU   5          1HD1      LEU   5   7.752  -0.326   4.414
   33   2HD2  LEU   5          2HD1      LEU   5   6.139  -0.516   3.697
   34   3HD2  LEU   5          3HD1      LEU   5   6.582  -1.466   5.127
   35    HA   2MT   6           HA       PRO   6   6.710   1.243   1.923
   36   2HB   2MT   6          2HB       PRO   6   5.491   3.791   1.397
   37   1HB   2MT   6          1HB       PRO   6   7.253   3.653   1.369
   38   1HD2  2MT   6          1HD2      PRO   6   9.148   2.773  -0.402
   39   2HD2  2MT   6          2HD2      PRO   6   8.902   3.227  -2.101
   40   3HD2  2MT   6          3HD2      PRO   6   9.353   1.558  -1.686
   41   1HD3  2MT   6          1HD3      PRO   6   6.759   2.452  -3.364
   42   2HD3  2MT   6          2HD3      PRO   6   5.553   1.448  -2.539
   43   3HD3  2MT   6          3HD3      PRO   6   7.111   0.743  -3.032
   44    H    ILE   7           H        ILE   7   3.908   1.699   2.857
   45    HA   ILE   7           HA       ILE   7   2.368  -0.163   1.068
   46    HB   ILE   7           HB       ILE   7   2.190   0.603   4.037
   47   1HG1  ILE   7          1HG1      ILE   7   3.933  -1.103   3.557
   48   2HG1  ILE   7          2HG1      ILE   7   2.617  -1.713   4.511
   49   1HG2  ILE   7          1HG2      ILE   7   0.191  -1.038   2.432
   50   2HG2  ILE   7          2HG2      ILE   7  -0.082   0.504   3.290
   51   3HG2  ILE   7          3HG2      ILE   7   0.288  -0.957   4.226
   52   1HD1  ILE   7          1HD1      ILE   7   2.978  -2.299   1.504
   53   2HD1  ILE   7          2HD1      ILE   7   1.698  -2.975   2.541
   54   3HD1  ILE   7          3HD1      ILE   7   3.401  -3.392   2.838
   55    H    LEU   8           H        LEU   8   1.623   1.201  -0.472
   56    HA   LEU   8           HA       LEU   8   0.666   3.818  -0.040
   57   1HB   LEU   8          1HB       LEU   8   0.620   2.040  -2.454
   58   2HB   LEU   8          2HB       LEU   8   0.043   3.700  -2.449
   59    HG   LEU   8           HG       LEU   8   2.869   2.701  -2.010
   60   1HD1  LEU   8          1HD1      LEU   8   3.585   4.192  -3.852
   61   2HD1  LEU   8          2HD1      LEU   8   1.963   4.890  -3.981
   62   3HD1  LEU   8          3HD1      LEU   8   2.250   3.187  -4.422
   63   1HD2  LEU   8          1HD2      LEU   8   2.827   4.156  -0.227
   64   2HD2  LEU   8          2HD2      LEU   8   2.095   5.472  -1.188
   65   3HD2  LEU   8          3HD2      LEU   8   3.782   4.910  -1.499
   66    H    LYS   9           H        LYS   9  -1.344   4.527   0.313
   67    HA   LYS   9           HA       LYS   9  -3.731   2.603   0.336
   68   1HB   LYS   9          2HB       LYS   9  -3.344   3.824   2.466
   69   2HB   LYS   9          1HB       LYS   9  -3.520   5.365   1.649
   70   1HG   LYS   9          2HG       LYS   9  -5.556   4.907   2.802
   71   2HG   LYS   9          1HG       LYS   9  -5.914   4.809   1.086
   72   1HD   LYS   9          1HD       LYS   9  -5.834   2.275   1.216
   73   2HD   LYS   9          2HD       LYS   9  -5.425   2.375   2.933
   74   1HE   LYS   9          2HE       LYS   9  -7.644   3.541   3.386
   75   2HE   LYS   9          1HE       LYS   9  -8.044   3.446   1.664
   76   1HZ   LYS   9          1HZ       LYS   9  -7.567   1.136   3.466
   77   2HZ   LYS   9          2HZ       LYS   9  -9.023   1.655   2.936
   78    H    ASN  10           H        ASN  10  -3.903   2.578  -2.043
   79    HA   ASN  10           HA       ASN  10  -3.972   4.778  -3.649
   80   1HB   ASN  10          1HB       ASN  10  -5.180   2.012  -4.361
   81   2HB   ASN  10          2HB       ASN  10  -4.276   3.170  -5.228
   82   1HD2  ASN  10          1HD2      ASN  10  -1.959   3.404  -4.982
   83   2HD2  ASN  10          2HD2      ASN  10  -1.020   1.927  -4.430
   84    H    GLY  11           H        GLY  11  -5.487   6.239  -3.967
   85   1HA   GLY  11          1HA       GLY  11  -8.254   5.722  -4.759
   86   2HA   GLY  11          2HA       GLY  11  -8.263   6.130  -3.035
   87    HXT  GLY  11           HO        OH  12  -7.480   8.905  -5.869