*HEADER    DE NOVO PROTEIN                         25-OCT-17   6BF5              
*TITLE     SOLUTION STRUCTURE OF DE NOVO MACROCYCLE DESIGN7.3A                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: QDP(DPR)K(DTH)(DAS);                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_TAXID: 9606                                                 
*KEYWDS    MACROCYCLE, DE NOVO, DE NOVO PROTEIN                                  
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    M.D.SHORTRIDGE,P.HOSSEINZADEH,F.PARDO-AVILA,G.VARANI,D.BAKER          
*REVDAT   1   10-JAN-18 6BF5    0                                                
# Restraints file 1: survivor_2_noe.tbl
!-------------------------------------------------------------------------!
!NOE Table for Surivivor_2 peptide !
!Updated 041317 mds
!Survivor_2, 9mer GLN ASP PRO pro LYS thr asp
!Upper case L-Amino Acid
!Lower case D-Amino Acid
!
!! NOE binning !!
!strong     2.5 0.7 0.7
!medium     3.5 1.2 1.2
!weak       4.5 1.6 1.6
!very weak  5.0 2.0 2.0

!TOTAL NOES                    = 47
!long range          (j-i >6)  = 3
!short range    (2 > j-i < 5)  = 4
!sequential          (i to j)  = 13
!intraresidue        (i to i)  = 27
!---------------------------------------------------------------------------!


assign ( resid  6 and name HA   ) ( resid  7 and name HN   ) 3.5 1.2 1.2
assign ( resid  7 and name HB#  ) ( resid  7 and name HN   ) 3.5 1.2 1.2
assign ( resid  1 and name HA   ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HA   ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HB#  ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HB#  ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HG2# ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HG1  ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  1 and name HN   ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  2 and name HA   ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  2 and name HB2  ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  2 and name HB1  ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HA   ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HB2  ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HB1  ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  3 and name HA   ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  3 and name HB2  ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  3 and name HB1  ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  3 and name HG2# ) 4.5 1.6 1.6
assign ( resid  3 and name HD2  ) ( resid  3 and name HG1  ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  3 and name HA   ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  3 and name HB2  ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  3 and name HB1  ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  3 and name HG2# ) 4.5 1.6 1.6
assign ( resid  3 and name HD1  ) ( resid  3 and name HG1  ) 4.5 1.6 1.6
assign ( resid  4 and name HA   ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  4 and name HB#  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  4 and name HG#  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HA   ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HA   ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HB#  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HD2  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HD1  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HG#  ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  5 and name HN   ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  6 and name HA   ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  6 and name HB#  ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  6 and name HG2# ) ( resid  6 and name HN   ) 4.5 1.6 1.6
assign ( resid  6 and name HN   ) ( resid  5 and name HN   ) 4.5 1.6 1.6
assign ( resid  6 and name HN   ) ( resid  7 and name HN   ) 4.5 1.6 1.6
assign ( resid  7 and name HA   ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  7 and name HA   ) ( resid  2 and name HN   ) 4.5 1.6 1.6
assign ( resid  7 and name HA   ) ( resid  7 and name HN   ) 4.5 1.6 1.6
assign ( resid  7 and name HB#  ) ( resid  1 and name HN   ) 4.5 1.6 1.6
assign ( resid  7 and name HN   ) ( resid  1 and name HN   ) 4.5 1.6 1.6
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLN   1           H1       GLN   1  42.130  21.070  22.870
    2    HA   GLN   1           HA       GLN   1  41.360  19.620  20.360
    3    HB2  GLN   1           HB2      GLN   1  44.090  19.530  21.700
    4    HB3  GLN   1           HB1      GLN   1  43.570  18.830  20.270
    5    HG2  GLN   1           HG2      GLN   1  43.690  21.820  20.640
    6    HG3  GLN   1           HG1      GLN   1  45.010  20.780  20.020
    7   HE21  GLN   1          1HE2      GLN   1  44.540  22.570  18.290
    8   HE22  GLN   1          2HE2      GLN   1  43.460  22.030  16.980
    9    H    ASP   2           H        ASP   2  40.340  19.670  23.370
   10    HA   ASP   2           HA       ASP   2  40.950  16.870  24.080
   11    HB2  ASP   2           HB2      ASP   2  39.890  18.970  25.830
   12    HB3  ASP   2           HB1      ASP   2  40.450  17.230  26.200
   13    HA   PRO   3           HA       PRO   3  37.000  16.180  22.280
   14    HB2  PRO   3           HB2      PRO   3  37.340  13.510  23.740
   15    HB3  PRO   3           HB1      PRO   3  36.740  13.890  22.000
   16    HG2  PRO   3           HG2      PRO   3  39.300  13.000  22.730
   17    HG3  PRO   3           HG1      PRO   3  39.020  14.050  21.380
   18    HD2  PRO   3           HD2      PRO   3  40.010  14.670  24.130
   19    HD3  PRO   3           HD1      PRO   3  40.320  15.540  22.520
   20    HA   DPR   4           HA       DPR   4  33.930  16.120  25.700
   21    HB2  DPR   4           HB1      DPR   4  31.800  17.120  24.330
   22    HB3  DPR   4           HB2      DPR   4  32.370  15.460  23.880
   23    HG2  DPR   4           HG1      DPR   4  33.060  18.130  22.600
   24    HG3  DPR   4           HG2      DPR   4  32.560  16.600  21.790
   25    HD2  DPR   4           HD1      DPR   4  35.210  17.370  22.080
   26    HD3  DPR   4           HD2      DPR   4  34.620  15.700  22.050
   27    H    LYS   5           H        LYS   5  36.010  17.920  25.550
   28    HA   LYS   5           HA       LYS   5  34.620  19.980  27.110
   29    HB2  LYS   5           HB2      LYS   5  37.610  19.550  27.010
   30    HB3  LYS   5           HB1      LYS   5  36.690  20.750  27.920
   31    HG2  LYS   5           HG2      LYS   5  35.470  19.000  29.150
   32    HG3  LYS   5           HG1      LYS   5  36.400  17.770  28.340
   33    HD2  LYS   5           HD2      LYS   5  37.520  19.850  30.250
   34    HD3  LYS   5           HD1      LYS   5  37.250  18.100  30.430
   35    HE2  LYS   5           HE2      LYS   5  39.040  17.820  28.530
   36    HE3  LYS   5           HE1      LYS   5  39.200  19.500  28.490
   37    HZ1  LYS   5           HZ1      LYS   5  39.950  19.470  30.730
   38    HZ2  LYS   5           HZ2      LYS   5  40.840  18.320  30.010
   39    HZ3  LYS   5           HZ3      LYS   5  39.510  17.920  30.970
   40    H    DTH   6           H        DTH   6  37.060  19.790  24.610
   41    HA   DTH   6           HA       DTH   6  36.600  22.610  23.830
   42    HB   DTH   6           HB       DTH   6  37.120  20.130  22.080
   43   HG21  DTH   6          1HG2      DTH   6  34.940  20.030  22.620
   44   HG22  DTH   6          2HG2      DTH   6  35.000  20.470  20.990
   45   HG23  DTH   6          3HG2      DTH   6  34.670  21.810  22.180
   46    HG1  DTH   6           HG1      DTH   6  36.830  21.520  20.330
   47    H    DAS   7           H        DAS   7  38.280  23.180  22.210
   48    HA   DAS   7           HA       DAS   7  41.100  23.030  23.230
   49    HB2  DAS   7           HB1      DAS   7  39.970  24.650  21.020
   50    HB3  DAS   7           HB2      DAS   7  41.660  24.610  21.520
  Start of MODEL    2
    1    H1   GLN   1           H1       GLN   1  42.187  21.808  22.679
    2    HA   GLN   1           HA       GLN   1  42.298  19.701  20.796
    3    HB2  GLN   1           HB2      GLN   1  44.195  20.152  23.166
    4    HB3  GLN   1           HB1      GLN   1  44.448  19.107  21.867
    5    HG2  GLN   1           HG2      GLN   1  44.434  22.171  21.726
    6    HG3  GLN   1           HG1      GLN   1  45.800  21.048  21.457
    7   HE21  GLN   1          1HE2      GLN   1  46.095  20.018  19.344
    8   HE22  GLN   1          2HE2      GLN   1  44.915  20.237  18.127
    9    H    ASP   2           H        ASP   2  40.439  19.744  23.346
   10    HA   ASP   2           HA       ASP   2  40.721  16.747  23.591
   11    HB2  ASP   2           HB2      ASP   2  39.668  18.371  25.890
   12    HB3  ASP   2           HB1      ASP   2  40.311  16.767  25.844
   13    HA   PRO   3           HA       PRO   3  36.896  16.246  22.208
   14    HB2  PRO   3           HB2      PRO   3  36.085  13.769  23.199
   15    HB3  PRO   3           HB1      PRO   3  37.429  13.952  21.932
   16    HG2  PRO   3           HG2      PRO   3  37.656  13.836  24.939
   17    HG3  PRO   3           HG1      PRO   3  38.520  12.723  23.703
   18    HD2  PRO   3           HD2      PRO   3  39.800  14.915  24.619
   19    HD3  PRO   3           HD1      PRO   3  39.552  14.654  22.822
   20    HA   DPR   4           HA       DPR   4  33.629  16.254  25.423
   21    HB2  DPR   4           HB1      DPR   4  31.797  17.757  24.321
   22    HB3  DPR   4           HB2      DPR   4  32.232  16.173  23.648
   23    HG2  DPR   4           HG1      DPR   4  33.496  18.857  22.784
   24    HG3  DPR   4           HG2      DPR   4  32.474  17.681  21.787
   25    HD2  DPR   4           HD1      DPR   4  35.202  17.490  21.861
   26    HD3  DPR   4           HD2      DPR   4  34.268  16.025  22.040
   27    H    LYS   5           H        LYS   5  35.898  17.530  25.877
   28    HA   LYS   5           HA       LYS   5  35.229  19.843  27.427
   29    HB2  LYS   5           HB2      LYS   5  36.882  18.179  27.905
   30    HB3  LYS   5           HB1      LYS   5  38.037  19.081  26.785
   31    HG2  LYS   5           HG2      LYS   5  36.635  20.664  28.970
   32    HG3  LYS   5           HG1      LYS   5  37.689  19.501  29.537
   33    HD2  LYS   5           HD2      LYS   5  39.565  20.149  28.176
   34    HD3  LYS   5           HD1      LYS   5  38.634  21.510  27.462
   35    HE2  LYS   5           HE2      LYS   5  38.294  22.358  29.818
   36    HE3  LYS   5           HE1      LYS   5  39.435  21.065  30.389
   37    HZ1  LYS   5           HZ1      LYS   5  40.120  23.328  28.655
   38    HZ2  LYS   5           HZ2      LYS   5  40.985  21.968  28.981
   39    HZ3  LYS   5           HZ3      LYS   5  40.702  23.024  30.167
   40    H    DTH   6           H        DTH   6  36.667  19.655  24.101
   41    HA   DTH   6           HA       DTH   6  36.247  22.523  24.065
   42    HB   DTH   6           HB       DTH   6  36.084  22.487  21.725
   43   HG21  DTH   6          1HG2      DTH   6  35.854  20.333  20.436
   44   HG22  DTH   6          2HG2      DTH   6  36.373  19.466  21.870
   45   HG23  DTH   6          3HG2      DTH   6  37.445  20.609  21.073
   46    HG1  DTH   6           HG1      DTH   6  34.156  21.945  22.975
   47    H    DAS   7           H        DAS   7  37.799  22.892  21.735
   48    HA   DAS   7           HA       DAS   7  40.510  23.016  22.870
   49    HB2  DAS   7           HB1      DAS   7  39.948  23.539  19.976
   50    HB3  DAS   7           HB2      DAS   7  41.130  24.265  21.070
  Start of MODEL    3
    1    H1   GLN   1           H1       GLN   1  42.249  21.522  22.827
    2    HA   GLN   1           HA       GLN   1  42.137  19.657  20.648
    3    HB2  GLN   1           HB2      GLN   1  43.719  19.627  23.196
    4    HB3  GLN   1           HB1      GLN   1  43.820  18.457  22.028
    5    HG2  GLN   1           HG2      GLN   1  44.310  21.330  21.169
    6    HG3  GLN   1           HG1      GLN   1  45.613  20.103  21.598
    7   HE21  GLN   1          1HE2      GLN   1  44.126  21.531  19.043
    8   HE22  GLN   1          2HE2      GLN   1  44.357  20.213  17.845
    9    H    ASP   2           H        ASP   2  40.432  19.717  23.704
   10    HA   ASP   2           HA       ASP   2  40.807  16.801  23.808
   11    HB2  ASP   2           HB2      ASP   2  39.777  18.771  25.912
   12    HB3  ASP   2           HB1      ASP   2  40.202  17.045  26.165
   13    HA   PRO   3           HA       PRO   3  36.672  15.976  22.129
   14    HB2  PRO   3           HB2      PRO   3  37.404  13.633  23.950
   15    HB3  PRO   3           HB1      PRO   3  36.414  13.621  22.446
   16    HG2  PRO   3           HG2      PRO   3  39.051  13.030  22.794
   17    HG3  PRO   3           HG1      PRO   3  38.491  13.791  21.223
   18    HD2  PRO   3           HD2      PRO   3  40.200  14.891  23.332
   19    HD3  PRO   3           HD1      PRO   3  39.803  15.551  21.713
   20    HA   DPR   4           HA       DPR   4  33.864  15.976  25.407
   21    HB2  DPR   4           HB1      DPR   4  31.847  17.642  24.468
   22    HB3  DPR   4           HB2      DPR   4  32.259  16.043  23.782
   23    HG2  DPR   4           HG1      DPR   4  33.415  18.740  22.788
   24    HG3  DPR   4           HG2      DPR   4  32.560  17.470  21.898
   25    HD2  DPR   4           HD1      DPR   4  35.155  17.305  21.880
   26    HD3  DPR   4           HD2      DPR   4  34.176  15.843  22.115
   27    H    LYS   5           H        LYS   5  36.253  17.738  25.590
   28    HA   LYS   5           HA       LYS   5  35.098  19.911  27.303
   29    HB2  LYS   5           HB2      LYS   5  37.919  18.952  26.791
   30    HB3  LYS   5           HB1      LYS   5  37.440  20.323  27.792
   31    HG2  LYS   5           HG2      LYS   5  36.008  18.896  29.145
   32    HG3  LYS   5           HG1      LYS   5  36.450  17.479  28.255
   33    HD2  LYS   5           HD2      LYS   5  37.800  17.367  30.274
   34    HD3  LYS   5           HD1      LYS   5  38.735  17.498  28.909
   35    HE2  LYS   5           HE2      LYS   5  39.775  18.944  30.460
   36    HE3  LYS   5           HE1      LYS   5  39.062  20.018  29.221
   37    HZ1  LYS   5           HZ1      LYS   5  38.435  20.755  31.452
   38    HZ2  LYS   5           HZ2      LYS   5  37.511  19.472  31.626
   39    HZ3  LYS   5           HZ3      LYS   5  37.206  20.480  30.409
   40    H    DTH   6           H        DTH   6  36.933  19.665  24.171
   41    HA   DTH   6           HA       DTH   6  36.465  22.631  23.921
   42    HB   DTH   6           HB       DTH   6  36.393  22.165  21.512
   43   HG21  DTH   6          1HG2      DTH   6  36.126  19.264  22.232
   44   HG22  DTH   6          2HG2      DTH   6  37.676  20.049  21.600
   45   HG23  DTH   6          3HG2      DTH   6  36.223  20.101  20.589
   46    HG1  DTH   6           HG1      DTH   6  34.467  21.133  21.464
   47    H    DAS   7           H        DAS   7  38.084  23.421  21.881
   48    HA   DAS   7           HA       DAS   7  40.689  23.397  22.994
   49    HB2  DAS   7           HB1      DAS   7  39.792  24.047  20.245
   50    HB3  DAS   7           HB2      DAS   7  41.412  24.332  20.887
  Start of MODEL    4
    1    H1   GLN   1           H1       GLN   1  42.223  21.416  22.734
    2    HA   GLN   1           HA       GLN   1  41.750  19.520  20.420
    3    HB2  GLN   1           HB2      GLN   1  44.082  19.941  22.288
    4    HB3  GLN   1           HB1      GLN   1  44.037  18.783  21.002
    5    HG2  GLN   1           HG2      GLN   1  43.831  21.858  20.801
    6    HG3  GLN   1           HG1      GLN   1  45.292  20.980  20.631
    7   HE21  GLN   1          1HE2      GLN   1  43.197  22.740  18.767
    8   HE22  GLN   1          2HE2      GLN   1  42.950  21.669  17.429
    9    H    ASP   2           H        ASP   2  40.447  19.668  23.488
   10    HA   ASP   2           HA       ASP   2  41.040  16.801  24.096
   11    HB2  ASP   2           HB2      ASP   2  39.639  18.761  25.794
   12    HB3  ASP   2           HB1      ASP   2  40.266  17.134  26.169
   13    HA   PRO   3           HA       PRO   3  36.953  16.391  22.351
   14    HB2  PRO   3           HB2      PRO   3  36.182  13.839  22.851
   15    HB3  PRO   3           HB1      PRO   3  37.459  14.255  21.738
   16    HG2  PRO   3           HG2      PRO   3  37.629  13.563  24.654
   17    HG3  PRO   3           HG1      PRO   3  38.667  12.805  23.328
   18    HD2  PRO   3           HD2      PRO   3  39.352  14.845  25.083
   19    HD3  PRO   3           HD1      PRO   3  39.942  14.788  23.302
   20    HA   DPR   4           HA       DPR   4  33.494  16.036  25.333
   21    HB2  DPR   4           HB1      DPR   4  32.652  18.154  23.185
   22    HB3  DPR   4           HB2      DPR   4  31.653  17.073  24.254
   23    HG2  DPR   4           HG1      DPR   4  32.404  16.438  21.740
   24    HG3  DPR   4           HG2      DPR   4  32.664  15.195  23.030
   25    HD2  DPR   4           HD1      DPR   4  34.644  17.374  22.045
   26    HD3  DPR   4           HD2      DPR   4  34.833  15.591  21.931
   27    H    LYS   5           H        LYS   5  35.933  17.903  25.452
   28    HA   LYS   5           HA       LYS   5  34.930  19.940  27.339
   29    HB2  LYS   5           HB2      LYS   5  36.840  18.159  27.839
   30    HB3  LYS   5           HB1      LYS   5  37.794  19.265  26.843
   31    HG2  LYS   5           HG2      LYS   5  37.308  21.159  28.428
   32    HG3  LYS   5           HG1      LYS   5  36.047  20.337  29.080
   33    HD2  LYS   5           HD2      LYS   5  38.021  18.485  29.571
   34    HD3  LYS   5           HD1      LYS   5  38.994  20.030  29.341
   35    HE2  LYS   5           HE2      LYS   5  37.529  21.040  31.149
   36    HE3  LYS   5           HE1      LYS   5  37.010  19.411  31.555
   37    HZ1  LYS   5           HZ1      LYS   5  38.859  20.145  32.816
   38    HZ2  LYS   5           HZ2      LYS   5  39.822  20.248  31.531
   39    HZ3  LYS   5           HZ3      LYS   5  39.199  18.786  32.158
   40    H    DTH   6           H        DTH   6  37.111  19.693  24.459
   41    HA   DTH   6           HA       DTH   6  36.607  22.612  23.936
   42    HB   DTH   6           HB       DTH   6  36.863  20.638  21.705
   43   HG21  DTH   6          1HG2      DTH   6  34.325  20.512  21.475
   44   HG22  DTH   6          2HG2      DTH   6  34.327  21.159  23.194
   45   HG23  DTH   6          3HG2      DTH   6  35.023  19.567  22.817
   46    HG1  DTH   6           HG1      DTH   6  35.503  22.366  20.889
   47    H    DAS   7           H        DAS   7  38.178  23.570  22.444
   48    HA   DAS   7           HA       DAS   7  40.846  23.118  23.085
   49    HB2  DAS   7           HB1      DAS   7  39.902  25.070  21.831
   50    HB3  DAS   7           HB2      DAS   7  39.665  24.045  20.447
  Start of MODEL    5
    1    H1   GLN   1           H1       GLN   1  41.851  21.088  23.216
    2    HA   GLN   1           HA       GLN   1  41.862  20.159  20.426
    3    HB2  GLN   1           HB2      GLN   1  43.826  19.561  22.738
    4    HB3  GLN   1           HB1      GLN   1  43.841  18.901  21.173
    5    HG2  GLN   1           HG2      GLN   1  44.534  20.909  20.069
    6    HG3  GLN   1           HG1      GLN   1  44.251  21.824  21.600
    7   HE21  GLN   1          1HE2      GLN   1  45.574  21.445  23.467
    8   HE22  GLN   1          2HE2      GLN   1  46.997  20.467  23.424
    9    H    ASP   2           H        ASP   2  40.396  19.476  23.497
   10    HA   ASP   2           HA       ASP   2  40.824  16.610  23.180
   11    HB2  ASP   2           HB2      ASP   2  40.006  17.945  25.736
   12    HB3  ASP   2           HB1      ASP   2  40.692  16.334  25.367
   13    HA   PRO   3           HA       PRO   3  36.534  16.094  22.510
   14    HB2  PRO   3           HB2      PRO   3  36.026  13.637  23.536
   15    HB3  PRO   3           HB1      PRO   3  36.958  13.883  21.935
   16    HG2  PRO   3           HG2      PRO   3  38.145  13.338  24.752
   17    HG3  PRO   3           HG1      PRO   3  38.594  12.581  23.306
   18    HD2  PRO   3           HD2      PRO   3  39.985  14.727  24.070
   19    HD3  PRO   3           HD1      PRO   3  39.551  14.607  22.349
   20    HA   DPR   4           HA       DPR   4  33.951  15.711  26.127
   21    HB2  DPR   4           HB1      DPR   4  32.417  17.675  24.400
   22    HB3  DPR   4           HB2      DPR   4  31.757  16.444  25.425
   23    HG2  DPR   4           HG1      DPR   4  31.999  15.982  22.713
   24    HG3  DPR   4           HG2      DPR   4  32.522  14.748  23.917
   25    HD2  DPR   4           HD1      DPR   4  34.251  16.773  22.425
   26    HD3  DPR   4           HD2      DPR   4  34.581  15.041  22.545
   27    H    LYS   5           H        LYS   5  35.328  18.451  24.620
   28    HA   LYS   5           HA       LYS   5  34.426  20.343  26.655
   29    HB2  LYS   5           HB2      LYS   5  36.284  19.074  27.925
   30    HB3  LYS   5           HB1      LYS   5  37.318  19.491  26.649
   31    HG2  LYS   5           HG2      LYS   5  36.970  22.021  27.295
   32    HG3  LYS   5           HG1      LYS   5  36.187  21.296  28.762
   33    HD2  LYS   5           HD2      LYS   5  38.128  20.095  29.311
   34    HD3  LYS   5           HD1      LYS   5  38.951  20.816  27.868
   35    HE2  LYS   5           HE2      LYS   5  38.234  23.050  28.897
   36    HE3  LYS   5           HE1      LYS   5  37.794  22.225  30.358
   37    HZ1  LYS   5           HZ1      LYS   5  39.804  22.757  30.869
   38    HZ2  LYS   5           HZ2      LYS   5  40.355  22.759  29.343
   39    HZ3  LYS   5           HZ3      LYS   5  40.229  21.319  30.308
   40    H    DTH   6           H        DTH   6  37.245  19.843  24.353
   41    HA   DTH   6           HA       DTH   6  36.693  22.631  23.328
   42    HB   DTH   6           HB       DTH   6  37.081  20.280  21.737
   43   HG21  DTH   6          1HG2      DTH   6  34.864  20.356  22.344
   44   HG22  DTH   6          2HG2      DTH   6  34.852  21.115  20.723
   45   HG23  DTH   6          3HG2      DTH   6  34.625  22.062  22.218
   46    HG1  DTH   6           HG1      DTH   6  36.685  22.943  20.948
   47    H    DAS   7           H        DAS   7  38.458  23.744  22.598
   48    HA   DAS   7           HA       DAS   7  40.989  23.148  23.686
   49    HB2  DAS   7           HB1      DAS   7  40.725  25.304  23.208
   50    HB3  DAS   7           HB2      DAS   7  40.238  25.010  21.495
  Start of MODEL    6
    1    H1   GLN   1           H1       GLN   1  42.072  21.713  22.695
    2    HA   GLN   1           HA       GLN   1  42.302  19.586  20.701
    3    HB2  GLN   1           HB2      GLN   1  44.391  20.839  21.478
    4    HB3  GLN   1           HB1      GLN   1  44.125  20.254  23.053
    5    HG2  GLN   1           HG2      GLN   1  44.651  18.028  22.212
    6    HG3  GLN   1           HG1      GLN   1  44.448  18.668  20.527
    7   HE21  GLN   1          1HE2      GLN   1  46.505  19.609  23.610
    8   HE22  GLN   1          2HE2      GLN   1  47.918  19.781  22.686
    9    H    ASP   2           H        ASP   2  40.567  19.610  23.561
   10    HA   ASP   2           HA       ASP   2  40.925  16.666  23.886
   11    HB2  ASP   2           HB2      ASP   2  39.877  18.684  25.923
   12    HB3  ASP   2           HB1      ASP   2  40.029  16.989  26.010
   13    HA   PRO   3           HA       PRO   3  36.986  16.474  22.127
   14    HB2  PRO   3           HB2      PRO   3  36.959  13.812  23.621
   15    HB3  PRO   3           HB1      PRO   3  36.386  14.180  21.925
   16    HG2  PRO   3           HG2      PRO   3  38.831  13.116  22.230
   17    HG3  PRO   3           HG1      PRO   3  38.605  14.520  21.175
   18    HD2  PRO   3           HD2      PRO   3  39.515  14.560  24.085
   19    HD3  PRO   3           HD1      PRO   3  40.226  15.331  22.540
   20    HA   DPR   4           HA       DPR   4  33.810  16.031  25.234
   21    HB2  DPR   4           HB1      DPR   4  32.271  18.159  23.840
   22    HB3  DPR   4           HB2      DPR   4  31.765  16.408  24.165
   23    HG2  DPR   4           HG1      DPR   4  32.429  17.080  21.602
   24    HG3  DPR   4           HG2      DPR   4  33.063  15.640  22.321
   25    HD2  DPR   4           HD1      DPR   4  34.657  18.203  22.240
   26    HD3  DPR   4           HD2      DPR   4  35.059  16.595  21.673
   27    H    LYS   5           H        LYS   5  35.996  17.687  25.761
   28    HA   LYS   5           HA       LYS   5  34.958  19.794  27.449
   29    HB2  LYS   5           HB2      LYS   5  36.728  18.450  28.253
   30    HB3  LYS   5           HB1      LYS   5  37.880  18.982  26.888
   31    HG2  LYS   5           HG2      LYS   5  37.783  21.235  28.050
   32    HG3  LYS   5           HG1      LYS   5  36.680  20.525  29.148
   33    HD2  LYS   5           HD2      LYS   5  38.019  19.276  30.281
   34    HD3  LYS   5           HD1      LYS   5  39.217  19.044  29.044
   35    HE2  LYS   5           HE2      LYS   5  40.022  21.411  29.377
   36    HE3  LYS   5           HE1      LYS   5  38.818  21.765  30.475
   37    HZ1  LYS   5           HZ1      LYS   5  40.744  21.186  31.766
   38    HZ2  LYS   5           HZ2      LYS   5  40.907  19.746  31.010
   39    HZ3  LYS   5           HZ3      LYS   5  39.655  19.972  31.900
   40    H    DTH   6           H        DTH   6  37.182  19.803  24.649
   41    HA   DTH   6           HA       DTH   6  36.581  22.695  24.195
   42    HB   DTH   6           HB       DTH   6  36.449  20.532  21.944
   43   HG21  DTH   6          1HG2      DTH   6  34.311  21.899  23.565
   44   HG22  DTH   6          2HG2      DTH   6  34.503  20.113  23.261
   45   HG23  DTH   6          3HG2      DTH   6  34.042  21.186  21.932
   46    HG1  DTH   6           HG1      DTH   6  35.546  22.140  20.845
   47    H    DAS   7           H        DAS   7  37.838  22.691  21.731
   48    HA   DAS   7           HA       DAS   7  40.627  23.111  22.576
   49    HB2  DAS   7           HB1      DAS   7  39.377  24.552  20.965
   50    HB3  DAS   7           HB2      DAS   7  39.224  23.248  19.888
  Start of MODEL    7
    1    H1   GLN   1           H1       GLN   1  42.082  21.636  23.027
    2    HA   GLN   1           HA       GLN   1  42.236  19.979  20.625
    3    HB2  GLN   1           HB2      GLN   1  44.194  20.683  21.539
    4    HB3  GLN   1           HB1      GLN   1  43.945  20.105  23.127
    5    HG2  GLN   1           HG2      GLN   1  44.192  17.709  22.251
    6    HG3  GLN   1           HG1      GLN   1  44.039  18.391  20.659
    7   HE21  GLN   1          1HE2      GLN   1  46.356  18.652  23.615
    8   HE22  GLN   1          2HE2      GLN   1  47.655  18.575  22.432
    9    H    ASP   2           H        ASP   2  41.044  19.454  23.956
   10    HA   ASP   2           HA       ASP   2  40.938  16.601  23.642
   11    HB2  ASP   2           HB2      ASP   2  39.736  18.089  25.809
   12    HB3  ASP   2           HB1      ASP   2  40.169  16.426  25.917
   13    HA   PRO   3           HA       PRO   3  36.722  16.250  22.216
   14    HB2  PRO   3           HB2      PRO   3  36.031  13.820  23.038
   15    HB3  PRO   3           HB1      PRO   3  37.191  14.140  21.762
   16    HG2  PRO   3           HG2      PRO   3  37.808  13.391  24.662
   17    HG3  PRO   3           HG1      PRO   3  38.540  12.785  23.181
   18    HD2  PRO   3           HD2      PRO   3  39.624  14.907  24.701
   19    HD3  PRO   3           HD1      PRO   3  40.068  14.697  23.044
   20    HA   DPR   4           HA       DPR   4  33.759  15.926  25.697
   21    HB2  DPR   4           HB1      DPR   4  31.550  17.206  24.671
   22    HB3  DPR   4           HB2      DPR   4  32.151  15.690  24.105
   23    HG2  DPR   4           HG1      DPR   4  33.011  18.440  22.974
   24    HG3  DPR   4           HG2      DPR   4  32.228  17.102  22.100
   25    HD2  DPR   4           HD1      DPR   4  34.797  17.141  22.009
   26    HD3  DPR   4           HD2      DPR   4  33.906  15.634  22.332
   27    H    LYS   5           H        LYS   5  35.972  17.707  25.954
   28    HA   LYS   5           HA       LYS   5  34.925  20.191  27.217
   29    HB2  LYS   5           HB2      LYS   5  36.604  18.863  28.210
   30    HB3  LYS   5           HB1      LYS   5  37.704  18.972  26.772
   31    HG2  LYS   5           HG2      LYS   5  37.966  21.439  27.333
   32    HG3  LYS   5           HG1      LYS   5  36.672  21.318  28.523
   33    HD2  LYS   5           HD2      LYS   5  38.131  19.916  29.825
   34    HD3  LYS   5           HD1      LYS   5  39.375  19.823  28.537
   35    HE2  LYS   5           HE2      LYS   5  39.537  22.275  28.497
   36    HE3  LYS   5           HE1      LYS   5  38.467  22.416  29.890
   37    HZ1  LYS   5           HZ1      LYS   5  40.686  22.575  30.594
   38    HZ2  LYS   5           HZ2      LYS   5  41.152  21.278  29.706
   39    HZ3  LYS   5           HZ3      LYS   5  40.405  21.022  31.056
   40    H    DTH   6           H        DTH   6  37.374  19.668  24.478
   41    HA   DTH   6           HA       DTH   6  36.359  22.296  23.413
   42    HB   DTH   6           HB       DTH   6  37.648  20.219  21.739
   43   HG21  DTH   6          1HG2      DTH   6  34.802  20.352  22.470
   44   HG22  DTH   6          2HG2      DTH   6  35.735  18.930  22.643
   45   HG23  DTH   6          3HG2      DTH   6  35.210  19.578  20.976
   46    HG1  DTH   6           HG1      DTH   6  36.876  21.259  20.277
   47    H    DAS   7           H        DAS   7  38.100  23.129  21.893
   48    HA   DAS   7           HA       DAS   7  40.783  23.362  23.101
   49    HB2  DAS   7           HB1      DAS   7  39.785  25.297  21.881
   50    HB3  DAS   7           HB2      DAS   7  39.642  24.249  20.466
  Start of MODEL    8
    1    H1   GLN   1           H1       GLN   1  41.414  21.257  23.306
    2    HA   GLN   1           HA       GLN   1  42.085  19.749  20.814
    3    HB2  GLN   1           HB2      GLN   1  43.882  20.288  22.964
    4    HB3  GLN   1           HB1      GLN   1  44.292  19.194  21.587
    5    HG2  GLN   1           HG2      GLN   1  44.156  20.827  20.004
    6    HG3  GLN   1           HG1      GLN   1  43.606  21.996  21.275
    7   HE21  GLN   1          1HE2      GLN   1  45.474  23.375  20.238
    8   HE22  GLN   1          2HE2      GLN   1  47.135  23.027  20.752
    9    H    ASP   2           H        ASP   2  40.281  19.489  23.437
   10    HA   ASP   2           HA       ASP   2  40.914  16.609  23.766
   11    HB2  ASP   2           HB2      ASP   2  39.955  18.069  26.121
   12    HB3  ASP   2           HB1      ASP   2  40.657  16.463  25.964
   13    HA   PRO   3           HA       PRO   3  36.873  16.505  22.090
   14    HB2  PRO   3           HB2      PRO   3  36.615  13.680  23.085
   15    HB3  PRO   3           HB1      PRO   3  36.266  14.345  21.450
   16    HG2  PRO   3           HG2      PRO   3  38.617  13.117  21.969
   17    HG3  PRO   3           HG1      PRO   3  38.461  14.610  20.962
   18    HD2  PRO   3           HD2      PRO   3  39.209  14.292  23.979
   19    HD3  PRO   3           HD1      PRO   3  40.086  15.202  22.702
   20    HA   DPR   4           HA       DPR   4  33.755  16.110  25.717
   21    HB2  DPR   4           HB1      DPR   4  31.757  17.362  24.809
   22    HB3  DPR   4           HB2      DPR   4  32.246  15.792  24.145
   23    HG2  DPR   4           HG1      DPR   4  33.111  18.487  22.942
   24    HG3  DPR   4           HG2      DPR   4  32.220  17.102  22.173
   25    HD2  DPR   4           HD1      DPR   4  35.006  17.297  22.028
   26    HD3  DPR   4           HD2      DPR   4  34.119  15.787  22.160
   27    H    LYS   5           H        LYS   5  35.997  17.658  25.925
   28    HA   LYS   5           HA       LYS   5  35.254  19.949  27.406
   29    HB2  LYS   5           HB2      LYS   5  37.043  18.314  27.912
   30    HB3  LYS   5           HB1      LYS   5  38.062  18.854  26.674
   31    HG2  LYS   5           HG2      LYS   5  37.879  21.134  27.576
   32    HG3  LYS   5           HG1      LYS   5  37.015  20.610  28.975
   33    HD2  LYS   5           HD2      LYS   5  38.948  19.039  29.617
   34    HD3  LYS   5           HD1      LYS   5  39.765  19.843  28.271
   35    HE2  LYS   5           HE2      LYS   5  39.596  22.083  29.406
   36    HE3  LYS   5           HE1      LYS   5  38.626  21.446  30.648
   37    HZ1  LYS   5           HZ1      LYS   5  40.976  21.705  31.036
   38    HZ2  LYS   5           HZ2      LYS   5  41.406  20.508  30.062
   39    HZ3  LYS   5           HZ3      LYS   5  40.436  20.194  31.407
   40    H    DTH   6           H        DTH   6  36.658  19.528  24.195
   41    HA   DTH   6           HA       DTH   6  36.261  22.315  23.359
   42    HB   DTH   6           HB       DTH   6  36.681  21.520  21.161
   43   HG21  DTH   6          1HG2      DTH   6  38.141  19.561  21.410
   44   HG22  DTH   6          2HG2      DTH   6  36.880  19.295  20.468
   45   HG23  DTH   6          3HG2      DTH   6  36.723  18.657  22.138
   46    HG1  DTH   6           HG1      DTH   6  34.828  19.825  21.380
   47    H    DAS   7           H        DAS   7  38.014  23.191  21.788
   48    HA   DAS   7           HA       DAS   7  40.648  23.330  23.041
   49    HB2  DAS   7           HB1      DAS   7  39.789  25.132  21.851
   50    HB3  DAS   7           HB2      DAS   7  39.488  24.193  20.340
  Start of MODEL    9
    1    H1   GLN   1           H1       GLN   1  42.302  21.498  23.175
    2    HA   GLN   1           HA       GLN   1  42.669  19.765  20.744
    3    HB2  GLN   1           HB2      GLN   1  44.468  20.920  22.502
    4    HB3  GLN   1           HB1      GLN   1  44.126  19.306  23.155
    5    HG2  GLN   1           HG2      GLN   1  44.954  18.257  21.129
    6    HG3  GLN   1           HG1      GLN   1  45.039  19.848  20.275
    7   HE21  GLN   1          1HE2      GLN   1  46.417  21.550  21.079
    8   HE22  GLN   1          2HE2      GLN   1  47.864  21.090  21.913
    9    H    ASP   2           H        ASP   2  40.582  19.673  23.322
   10    HA   ASP   2           HA       ASP   2  40.801  16.787  23.648
   11    HB2  ASP   2           HB2      ASP   2  39.486  18.514  25.571
   12    HB3  ASP   2           HB1      ASP   2  39.923  16.808  25.679
   13    HA   PRO   3           HA       PRO   3  36.488  16.497  22.113
   14    HB2  PRO   3           HB2      PRO   3  35.925  14.013  23.127
   15    HB3  PRO   3           HB1      PRO   3  36.750  14.343  21.562
   16    HG2  PRO   3           HG2      PRO   3  37.935  13.759  24.402
   17    HG3  PRO   3           HG1      PRO   3  38.349  12.968  22.795
   18    HD2  PRO   3           HD2      PRO   3  39.628  15.039  23.948
   19    HD3  PRO   3           HD1      PRO   3  39.571  15.033  22.092
   20    HA   DPR   4           HA       DPR   4  34.203  16.113  25.995
   21    HB2  DPR   4           HB1      DPR   4  31.814  17.138  25.245
   22    HB3  DPR   4           HB2      DPR   4  32.386  15.379  25.088
   23    HG2  DPR   4           HG1      DPR   4  32.648  17.682  23.090
   24    HG3  DPR   4           HG2      DPR   4  31.714  16.254  22.726
   25    HD2  DPR   4           HD1      DPR   4  34.328  16.621  21.977
   26    HD3  DPR   4           HD2      DPR   4  33.898  15.017  22.684
   27    H    LYS   5           H        LYS   5  35.753  17.659  26.421
   28    HA   LYS   5           HA       LYS   5  35.064  20.103  27.416
   29    HB2  LYS   5           HB2      LYS   5  37.835  19.506  26.567
   30    HB3  LYS   5           HB1      LYS   5  37.397  20.611  27.810
   31    HG2  LYS   5           HG2      LYS   5  36.498  18.602  29.252
   32    HG3  LYS   5           HG1      LYS   5  37.181  17.547  28.017
   33    HD2  LYS   5           HD2      LYS   5  39.377  18.587  28.281
   34    HD3  LYS   5           HD1      LYS   5  38.731  19.491  29.626
   35    HE2  LYS   5           HE2      LYS   5  38.013  17.396  30.784
   36    HE3  LYS   5           HE1      LYS   5  38.699  16.483  29.405
   37    HZ1  LYS   5           HZ1      LYS   5  40.823  17.290  29.872
   38    HZ2  LYS   5           HZ2      LYS   5  40.207  16.495  31.257
   39    HZ3  LYS   5           HZ3      LYS   5  40.256  18.092  31.163
   40    H    DTH   6           H        DTH   6  36.411  19.582  24.103
   41    HA   DTH   6           HA       DTH   6  36.173  22.382  23.313
   42    HB   DTH   6           HB       DTH   6  36.943  20.305  21.494
   43   HG21  DTH   6          1HG2      DTH   6  34.756  19.351  22.445
   44   HG22  DTH   6          2HG2      DTH   6  34.608  20.060  20.833
   45   HG23  DTH   6          3HG2      DTH   6  34.057  21.010  22.170
   46    HG1  DTH   6           HG1      DTH   6  36.681  21.861  20.230
   47    H    DAS   7           H        DAS   7  38.121  22.830  21.648
   48    HA   DAS   7           HA       DAS   7  40.617  23.043  23.226
   49    HB2  DAS   7           HB1      DAS   7  39.720  24.859  21.697
   50    HB3  DAS   7           HB2      DAS   7  39.780  23.746  20.346
  Start of MODEL   10
    1    H1   GLN   1           H1       GLN   1  41.963  21.174  23.147
    2    HA   GLN   1           HA       GLN   1  41.756  19.648  20.660
    3    HB2  GLN   1           HB2      GLN   1  44.334  19.985  22.247
    4    HB3  GLN   1           HB1      GLN   1  44.081  19.138  20.726
    5    HG2  GLN   1           HG2      GLN   1  43.449  21.389  19.725
    6    HG3  GLN   1           HG1      GLN   1  44.298  22.070  21.211
    7   HE21  GLN   1          1HE2      GLN   1  44.668  20.449  17.986
    8   HE22  GLN   1          2HE2      GLN   1  46.441  20.441  18.166
    9    H    ASP   2           H        ASP   2  40.266  19.406  23.173
   10    HA   ASP   2           HA       ASP   2  40.877  16.605  23.669
   11    HB2  ASP   2           HB2      ASP   2  39.729  18.317  25.759
   12    HB3  ASP   2           HB1      ASP   2  40.389  16.730  25.983
   13    HA   PRO   3           HA       PRO   3  36.550  16.523  22.281
   14    HB2  PRO   3           HB2      PRO   3  36.873  13.775  23.288
   15    HB3  PRO   3           HB1      PRO   3  36.190  14.257  21.783
   16    HG2  PRO   3           HG2      PRO   3  38.766  13.204  21.858
   17    HG3  PRO   3           HG1      PRO   3  38.532  14.637  20.890
   18    HD2  PRO   3           HD2      PRO   3  39.283  14.502  23.922
   19    HD3  PRO   3           HD1      PRO   3  40.104  15.265  22.430
   20    HA   DPR   4           HA       DPR   4  33.997  15.594  25.920
   21    HB2  DPR   4           HB1      DPR   4  32.185  17.391  24.358
   22    HB3  DPR   4           HB2      DPR   4  31.827  15.988  25.479
   23    HG2  DPR   4           HG1      DPR   4  31.833  15.767  22.806
   24    HG3  DPR   4           HG2      DPR   4  32.740  14.450  23.633
   25    HD2  DPR   4           HD1      DPR   4  33.717  17.044  22.479
   26    HD3  DPR   4           HD2      DPR   4  34.413  15.429  22.242
   27    H    LYS   5           H        LYS   5  35.853  18.248  25.020
   28    HA   LYS   5           HA       LYS   5  34.709  20.215  26.985
   29    HB2  LYS   5           HB2      LYS   5  37.615  19.393  26.647
   30    HB3  LYS   5           HB1      LYS   5  37.020  20.497  27.821
   31    HG2  LYS   5           HG2      LYS   5  35.595  18.163  28.478
   32    HG3  LYS   5           HG1      LYS   5  36.995  17.491  27.610
   33    HD2  LYS   5           HD2      LYS   5  38.614  18.554  29.066
   34    HD3  LYS   5           HD1      LYS   5  37.259  19.039  30.064
   35    HE2  LYS   5           HE2      LYS   5  36.546  16.653  30.398
   36    HE3  LYS   5           HE1      LYS   5  38.092  16.253  29.685
   37    HZ1  LYS   5           HZ1      LYS   5  37.845  18.076  31.989
   38    HZ2  LYS   5           HZ2      LYS   5  39.191  17.324  31.512
   39    HZ3  LYS   5           HZ3      LYS   5  37.972  16.410  32.097
   40    H    DTH   6           H        DTH   6  37.050  19.847  24.283
   41    HA   DTH   6           HA       DTH   6  36.453  22.609  23.543
   42    HB   DTH   6           HB       DTH   6  36.942  21.976  21.145
   43   HG21  DTH   6          1HG2      DTH   6  36.200  19.966  20.406
   44   HG22  DTH   6          2HG2      DTH   6  35.546  19.412  22.098
   45   HG23  DTH   6          3HG2      DTH   6  37.195  19.435  21.656
   46    HG1  DTH   6           HG1      DTH   6  34.480  21.155  22.220
   47    H    DAS   7           H        DAS   7  38.359  23.587  22.211
   48    HA   DAS   7           HA       DAS   7  40.874  23.164  23.399
   49    HB2  DAS   7           HB1      DAS   7  39.900  25.200  22.315
   50    HB3  DAS   7           HB2      DAS   7  39.959  24.371  20.813
  Start of MODEL   11
    1    H1   GLN   1           H1       GLN   1  42.152  21.405  22.800
    2    HA   GLN   1           HA       GLN   1  41.875  19.721  20.400
    3    HB2  GLN   1           HB2      GLN   1  44.034  20.616  21.357
    4    HB3  GLN   1           HB1      GLN   1  43.776  19.458  22.725
    5    HG2  GLN   1           HG2      GLN   1  43.930  17.645  21.249
    6    HG3  GLN   1           HG1      GLN   1  43.882  18.636  19.774
    7   HE21  GLN   1          1HE2      GLN   1  45.847  18.077  22.660
    8   HE22  GLN   1          2HE2      GLN   1  47.385  18.611  21.905
    9    H    ASP   2           H        ASP   2  40.638  19.663  23.710
   10    HA   ASP   2           HA       ASP   2  40.925  16.742  23.939
   11    HB2  ASP   2           HB2      ASP   2  39.670  18.665  25.928
   12    HB3  ASP   2           HB1      ASP   2  40.175  17.027  26.184
   13    HA   PRO   3           HA       PRO   3  36.992  15.867  22.263
   14    HB2  PRO   3           HB2      PRO   3  36.762  13.532  24.001
   15    HB3  PRO   3           HB1      PRO   3  36.817  13.658  22.287
   16    HG2  PRO   3           HG2      PRO   3  39.021  12.712  24.020
   17    HG3  PRO   3           HG1      PRO   3  39.167  13.510  22.403
   18    HD2  PRO   3           HD2      PRO   3  39.258  14.717  25.155
   19    HD3  PRO   3           HD1      PRO   3  40.345  14.974  23.815
   20    HA   DPR   4           HA       DPR   4  33.690  16.231  25.427
   21    HB2  DPR   4           HB1      DPR   4  31.935  17.791  24.107
   22    HB3  DPR   4           HB2      DPR   4  32.233  16.043  23.671
   23    HG2  DPR   4           HG1      DPR   4  33.341  18.441  22.237
   24    HG3  DPR   4           HG2      DPR   4  32.810  16.759  21.636
   25    HD2  DPR   4           HD1      DPR   4  35.394  17.486  21.984
   26    HD3  DPR   4           HD2      DPR   4  34.746  15.793  21.970
   27    H    LYS   5           H        LYS   5  36.091  17.678  25.971
   28    HA   LYS   5           HA       LYS   5  35.082  19.985  27.393
   29    HB2  LYS   5           HB2      LYS   5  37.946  19.605  26.742
   30    HB3  LYS   5           HB1      LYS   5  37.169  20.539  27.933
   31    HG2  LYS   5           HG2      LYS   5  36.358  18.679  29.130
   32    HG3  LYS   5           HG1      LYS   5  37.078  17.460  27.950
   33    HD2  LYS   5           HD2      LYS   5  39.197  18.243  28.562
   34    HD3  LYS   5           HD1      LYS   5  38.518  19.448  29.733
   35    HE2  LYS   5           HE2      LYS   5  37.778  17.473  31.052
   36    HE3  LYS   5           HE1      LYS   5  38.733  16.452  30.000
   37    HZ1  LYS   5           HZ1      LYS   5  40.088  17.039  31.898
   38    HZ2  LYS   5           HZ2      LYS   5  39.828  18.687  31.577
   39    HZ3  LYS   5           HZ3      LYS   5  40.628  17.651  30.548
   40    H    DTH   6           H        DTH   6  36.890  19.694  24.312
   41    HA   DTH   6           HA       DTH   6  36.504  22.600  23.827
   42    HB   DTH   6           HB       DTH   6  36.526  20.226  22.029
   43   HG21  DTH   6          1HG2      DTH   6  34.098  20.964  23.024
   44   HG22  DTH   6          2HG2      DTH   6  34.348  20.919  21.294
   45   HG23  DTH   6          3HG2      DTH   6  34.522  22.468  22.241
   46    HG1  DTH   6           HG1      DTH   6  36.617  21.540  20.324
   47    H    DAS   7           H        DAS   7  38.238  23.734  22.572
   48    HA   DAS   7           HA       DAS   7  40.943  23.209  23.097
   49    HB2  DAS   7           HB1      DAS   7  39.816  25.119  21.838
   50    HB3  DAS   7           HB2      DAS   7  39.589  23.964  20.559
  Start of MODEL   12
    1    H1   GLN   1           H1       GLN   1  42.507  21.681  22.338
    2    HA   GLN   1           HA       GLN   1  41.764  19.612  20.652
    3    HB2  GLN   1           HB2      GLN   1  44.236  19.949  22.362
    4    HB3  GLN   1           HB1      GLN   1  44.010  18.528  21.436
    5    HG2  GLN   1           HG2      GLN   1  43.578  19.789  19.427
    6    HG3  GLN   1           HG1      GLN   1  43.930  21.371  20.297
    7   HE21  GLN   1          1HE2      GLN   1  45.260  19.986  17.727
    8   HE22  GLN   1          2HE2      GLN   1  46.886  20.056  18.239
    9    H    ASP   2           H        ASP   2  40.378  19.707  23.598
   10    HA   ASP   2           HA       ASP   2  40.877  16.808  24.075
   11    HB2  ASP   2           HB2      ASP   2  39.285  18.682  25.823
   12    HB3  ASP   2           HB1      ASP   2  39.821  17.135  26.263
   13    HA   PRO   3           HA       PRO   3  36.872  16.572  22.148
   14    HB2  PRO   3           HB2      PRO   3  36.742  13.841  23.219
   15    HB3  PRO   3           HB1      PRO   3  36.459  14.430  21.562
   16    HG2  PRO   3           HG2      PRO   3  38.846  13.136  22.073
   17    HG3  PRO   3           HG1      PRO   3  38.793  14.584  21.054
   18    HD2  PRO   3           HD2      PRO   3  39.485  14.468  24.015
   19    HD3  PRO   3           HD1      PRO   3  40.282  15.238  22.635
   20    HA   DPR   4           HA       DPR   4  33.964  15.994  25.548
   21    HB2  DPR   4           HB1      DPR   4  31.729  17.183  24.630
   22    HB3  DPR   4           HB2      DPR   4  32.371  15.732  23.693
   23    HG2  DPR   4           HG1      DPR   4  32.946  18.586  22.970
   24    HG3  DPR   4           HG2      DPR   4  32.338  17.170  22.047
   25    HD2  DPR   4           HD1      DPR   4  35.059  17.993  22.260
   26    HD3  DPR   4           HD2      DPR   4  34.394  16.374  21.778
   27    H    LYS   5           H        LYS   5  36.040  17.777  25.709
   28    HA   LYS   5           HA       LYS   5  34.813  19.992  27.271
   29    HB2  LYS   5           HB2      LYS   5  36.391  18.533  28.410
   30    HB3  LYS   5           HB1      LYS   5  37.578  18.841  27.202
   31    HG2  LYS   5           HG2      LYS   5  37.279  21.366  28.038
   32    HG3  LYS   5           HG1      LYS   5  36.214  20.544  29.211
   33    HD2  LYS   5           HD2      LYS   5  38.258  19.465  30.169
   34    HD3  LYS   5           HD1      LYS   5  39.234  19.957  28.794
   35    HE2  LYS   5           HE2      LYS   5  38.772  22.354  29.600
   36    HE3  LYS   5           HE1      LYS   5  37.893  21.667  30.942
   37    HZ1  LYS   5           HZ1      LYS   5  40.780  21.258  30.333
   38    HZ2  LYS   5           HZ2      LYS   5  40.032  20.532  31.584
   39    HZ3  LYS   5           HZ3      LYS   5  40.214  22.156  31.528
   40    H    DTH   6           H        DTH   6  37.298  19.801  24.471
   41    HA   DTH   6           HA       DTH   6  36.668  22.612  24.119
   42    HB   DTH   6           HB       DTH   6  36.464  20.491  21.956
   43   HG21  DTH   6          1HG2      DTH   6  34.223  21.971  23.481
   44   HG22  DTH   6          2HG2      DTH   6  34.464  20.232  23.387
   45   HG23  DTH   6          3HG2      DTH   6  33.922  21.052  22.040
   46    HG1  DTH   6           HG1      DTH   6  35.683  23.171  22.041
   47    H    DAS   7           H        DAS   7  38.062  23.308  22.038
   48    HA   DAS   7           HA       DAS   7  40.773  23.291  22.799
   49    HB2  DAS   7           HB1      DAS   7  39.468  24.628  21.025
   50    HB3  DAS   7           HB2      DAS   7  39.980  23.379  19.881
  Start of MODEL   13
    1    H1   GLN   1           H1       GLN   1  42.115  21.307  22.828
    2    HA   GLN   1           HA       GLN   1  41.395  19.679  20.459
    3    HB2  GLN   1           HB2      GLN   1  44.142  19.774  21.788
    4    HB3  GLN   1           HB1      GLN   1  43.824  18.732  20.443
    5    HG2  GLN   1           HG2      GLN   1  43.362  20.551  18.875
    6    HG3  GLN   1           HG1      GLN   1  43.710  21.692  20.198
    7   HE21  GLN   1          1HE2      GLN   1  45.750  22.514  20.048
    8   HE22  GLN   1          2HE2      GLN   1  47.016  21.572  19.330
    9    H    ASP   2           H        ASP   2  40.453  19.634  23.238
   10    HA   ASP   2           HA       ASP   2  40.954  16.788  23.911
   11    HB2  ASP   2           HB2      ASP   2  39.833  18.808  25.886
   12    HB3  ASP   2           HB1      ASP   2  40.319  17.048  26.054
   13    HA   PRO   3           HA       PRO   3  36.893  16.406  22.485
   14    HB2  PRO   3           HB2      PRO   3  36.248  13.727  23.058
   15    HB3  PRO   3           HB1      PRO   3  37.517  14.174  21.834
   16    HG2  PRO   3           HG2      PRO   3  38.000  13.188  24.541
   17    HG3  PRO   3           HG1      PRO   3  38.833  12.832  22.961
   18    HD2  PRO   3           HD2      PRO   3  39.859  14.671  24.737
   19    HD3  PRO   3           HD1      PRO   3  39.965  14.900  22.977
   20    HA   DPR   4           HA       DPR   4  33.538  15.746  25.517
   21    HB2  DPR   4           HB1      DPR   4  32.023  17.943  24.612
   22    HB3  DPR   4           HB2      DPR   4  31.713  16.217  24.302
   23    HG2  DPR   4           HG1      DPR   4  32.768  18.118  22.338
   24    HG3  DPR   4           HG2      DPR   4  32.269  16.413  22.180
   25    HD2  DPR   4           HD1      DPR   4  34.828  17.606  22.246
   26    HD3  DPR   4           HD2      DPR   4  34.516  15.865  21.956
   27    H    LYS   5           H        LYS   5  35.539  18.472  24.674
   28    HA   LYS   5           HA       LYS   5  34.837  19.930  27.056
   29    HB2  LYS   5           HB2      LYS   5  36.487  18.271  27.690
   30    HB3  LYS   5           HB1      LYS   5  37.681  18.743  26.447
   31    HG2  LYS   5           HG2      LYS   5  38.062  20.890  27.465
   32    HG3  LYS   5           HG1      LYS   5  36.720  20.492  28.668
   33    HD2  LYS   5           HD2      LYS   5  38.371  18.431  29.073
   34    HD3  LYS   5           HD1      LYS   5  39.536  19.371  28.241
   35    HE2  LYS   5           HE2      LYS   5  39.842  20.122  30.506
   36    HE3  LYS   5           HE1      LYS   5  38.737  21.345  29.795
   37    HZ1  LYS   5           HZ1      LYS   5  38.027  20.385  31.995
   38    HZ2  LYS   5           HZ2      LYS   5  37.749  18.972  31.192
   39    HZ3  LYS   5           HZ3      LYS   5  36.913  20.320  30.863
   40    H    DTH   6           H        DTH   6  37.224  19.817  24.387
   41    HA   DTH   6           HA       DTH   6  36.580  22.703  23.787
   42    HB   DTH   6           HB       DTH   6  36.335  22.386  21.643
   43   HG21  DTH   6          1HG2      DTH   6  36.897  19.469  21.851
   44   HG22  DTH   6          2HG2      DTH   6  38.132  20.593  21.320
   45   HG23  DTH   6          3HG2      DTH   6  36.618  20.412  20.292
   46    HG1  DTH   6           HG1      DTH   6  34.586  21.462  22.840
   47    H    DAS   7           H        DAS   7  38.392  23.665  22.350
   48    HA   DAS   7           HA       DAS   7  41.084  23.130  23.254
   49    HB2  DAS   7           HB1      DAS   7  40.079  25.212  22.385
   50    HB3  DAS   7           HB2      DAS   7  40.089  24.505  20.770
  Start of MODEL   14
    1    H1   GLN   1           H1       GLN   1  42.277  21.429  22.897
    2    HA   GLN   1           HA       GLN   1  41.991  19.665  20.568
    3    HB2  GLN   1           HB2      GLN   1  44.228  19.773  22.483
    4    HB3  GLN   1           HB1      GLN   1  44.159  18.776  20.965
    5    HG2  GLN   1           HG2      GLN   1  44.212  21.055  19.761
    6    HG3  GLN   1           HG1      GLN   1  44.435  21.846  21.262
    7   HE21  GLN   1          1HE2      GLN   1  46.165  22.356  19.376
    8   HE22  GLN   1          2HE2      GLN   1  47.640  21.489  19.556
    9    H    ASP   2           H        ASP   2  40.510  19.672  23.245
   10    HA   ASP   2           HA       ASP   2  40.849  16.945  23.920
   11    HB2  ASP   2           HB2      ASP   2  39.890  19.119  25.628
   12    HB3  ASP   2           HB1      ASP   2  39.839  17.497  26.193
   13    HA   PRO   3           HA       PRO   3  36.754  16.313  22.058
   14    HB2  PRO   3           HB2      PRO   3  37.098  13.782  23.509
   15    HB3  PRO   3           HB1      PRO   3  36.433  14.020  21.875
   16    HG2  PRO   3           HG2      PRO   3  39.041  13.261  22.117
   17    HG3  PRO   3           HG1      PRO   3  38.600  14.463  20.900
   18    HD2  PRO   3           HD2      PRO   3  40.011  14.970  23.410
   19    HD3  PRO   3           HD1      PRO   3  40.028  15.954  22.011
   20    HA   DPR   4           HA       DPR   4  33.942  15.744  25.729
   21    HB2  DPR   4           HB1      DPR   4  31.768  17.373  24.994
   22    HB3  DPR   4           HB2      DPR   4  31.998  15.748  24.409
   23    HG2  DPR   4           HG1      DPR   4  32.904  18.475  23.255
   24    HG3  DPR   4           HG2      DPR   4  32.110  17.157  22.365
   25    HD2  DPR   4           HD1      DPR   4  34.771  17.602  22.261
   26    HD3  DPR   4           HD2      DPR   4  34.150  15.917  22.175
   27    H    LYS   5           H        LYS   5  35.940  18.072  25.208
   28    HA   LYS   5           HA       LYS   5  34.855  19.989  27.170
   29    HB2  LYS   5           HB2      LYS   5  36.718  18.465  28.072
   30    HB3  LYS   5           HB1      LYS   5  37.714  18.970  26.739
   31    HG2  LYS   5           HG2      LYS   5  37.936  21.028  27.530
   32    HG3  LYS   5           HG1      LYS   5  36.559  20.938  28.784
   33    HD2  LYS   5           HD2      LYS   5  39.323  19.616  28.809
   34    HD3  LYS   5           HD1      LYS   5  38.770  20.925  29.731
   35    HE2  LYS   5           HE2      LYS   5  37.029  19.386  30.812
   36    HE3  LYS   5           HE1      LYS   5  37.847  18.039  29.987
   37    HZ1  LYS   5           HZ1      LYS   5  39.859  18.827  31.035
   38    HZ2  LYS   5           HZ2      LYS   5  38.884  18.416  32.255
   39    HZ3  LYS   5           HZ3      LYS   5  39.110  19.947  31.881
   40    H    DTH   6           H        DTH   6  37.207  19.887  24.427
   41    HA   DTH   6           HA       DTH   6  36.574  22.717  23.857
   42    HB   DTH   6           HB       DTH   6  36.293  22.372  21.569
   43   HG21  DTH   6          1HG2      DTH   6  36.705  19.415  22.087
   44   HG22  DTH   6          2HG2      DTH   6  37.704  20.457  21.020
   45   HG23  DTH   6          3HG2      DTH   6  36.055  20.166  20.571
   46    HG1  DTH   6           HG1      DTH   6  34.305  21.855  22.749
   47    H    DAS   7           H        DAS   7  38.200  23.314  22.169
   48    HA   DAS   7           HA       DAS   7  40.873  23.019  23.174
   49    HB2  DAS   7           HB1      DAS   7  40.122  24.893  21.708
   50    HB3  DAS   7           HB2      DAS   7  40.348  23.736  20.329
  Start of MODEL   15
    1    H1   GLN   1           H1       GLN   1  42.176  21.465  22.963
    2    HA   GLN   1           HA       GLN   1  42.160  19.568  20.700
    3    HB2  GLN   1           HB2      GLN   1  44.201  19.861  22.973
    4    HB3  GLN   1           HB1      GLN   1  44.264  18.754  21.515
    5    HG2  GLN   1           HG2      GLN   1  44.546  20.697  20.032
    6    HG3  GLN   1           HG1      GLN   1  44.207  21.817  21.305
    7   HE21  GLN   1          1HE2      GLN   1  46.195  22.853  21.015
    8   HE22  GLN   1          2HE2      GLN   1  47.734  21.950  21.280
    9    H    ASP   2           H        ASP   2  40.702  19.681  23.366
   10    HA   ASP   2           HA       ASP   2  40.537  16.779  23.999
   11    HB2  ASP   2           HB2      ASP   2  39.906  19.116  25.685
   12    HB3  ASP   2           HB1      ASP   2  39.744  17.433  26.259
   13    HA   PRO   3           HA       PRO   3  36.398  17.045  22.264
   14    HB2  PRO   3           HB2      PRO   3  36.882  14.075  22.482
   15    HB3  PRO   3           HB1      PRO   3  36.187  15.067  21.089
   16    HG2  PRO   3           HG2      PRO   3  38.827  14.146  20.811
   17    HG3  PRO   3           HG1      PRO   3  38.187  15.629  20.261
   18    HD2  PRO   3           HD2      PRO   3  39.676  15.057  22.845
   19    HD3  PRO   3           HD1      PRO   3  39.965  16.307  21.586
   20    HA   DPR   4           HA       DPR   4  34.090  15.515  25.848
   21    HB2  DPR   4           HB1      DPR   4  32.335  17.666  24.987
   22    HB3  DPR   4           HB2      DPR   4  31.910  15.920  25.339
   23    HG2  DPR   4           HG1      DPR   4  31.853  16.832  22.754
   24    HG3  DPR   4           HG2      DPR   4  32.492  15.218  23.115
   25    HD2  DPR   4           HD1      DPR   4  33.983  17.739  22.714
   26    HD3  DPR   4           HD2      DPR   4  34.324  16.168  21.996
   27    H    LYS   5           H        LYS   5  36.030  18.122  25.076
   28    HA   LYS   5           HA       LYS   5  34.786  19.860  27.072
   29    HB2  LYS   5           HB2      LYS   5  36.630  18.764  28.239
   30    HB3  LYS   5           HB1      LYS   5  37.704  18.993  26.795
   31    HG2  LYS   5           HG2      LYS   5  37.868  21.268  27.133
   32    HG3  LYS   5           HG1      LYS   5  36.744  21.193  28.535
   33    HD2  LYS   5           HD2      LYS   5  38.532  19.445  29.449
   34    HD3  LYS   5           HD1      LYS   5  39.490  19.972  28.086
   35    HE2  LYS   5           HE2      LYS   5  38.732  21.546  30.507
   36    HE3  LYS   5           HE1      LYS   5  40.306  20.952  30.073
   37    HZ1  LYS   5           HZ1      LYS   5  40.067  23.246  29.602
   38    HZ2  LYS   5           HZ2      LYS   5  38.737  23.000  28.624
   39    HZ3  LYS   5           HZ3      LYS   5  40.213  22.518  28.116
   40    H    DTH   6           H        DTH   6  37.253  19.791  24.437
   41    HA   DTH   6           HA       DTH   6  36.517  22.640  23.908
   42    HB   DTH   6           HB       DTH   6  36.398  22.205  21.493
   43   HG21  DTH   6          1HG2      DTH   6  36.159  19.997  20.526
   44   HG22  DTH   6          2HG2      DTH   6  35.977  19.313  22.184
   45   HG23  DTH   6          3HG2      DTH   6  37.538  19.857  21.665
   46    HG1  DTH   6           HG1      DTH   6  34.494  22.430  22.103
   47    H    DAS   7           H        DAS   7  38.299  23.389  21.931
   48    HA   DAS   7           HA       DAS   7  40.889  23.107  22.926
   49    HB2  DAS   7           HB1      DAS   7  40.259  24.864  21.558
   50    HB3  DAS   7           HB2      DAS   7  39.803  23.864  20.224
  Start of MODEL   16
    1    H1   GLN   1           H1       GLN   1  41.871  21.327  23.313
    2    HA   GLN   1           HA       GLN   1  42.034  19.740  20.748
    3    HB2  GLN   1           HB2      GLN   1  44.248  20.154  22.682
    4    HB3  GLN   1           HB1      GLN   1  44.220  19.202  21.178
    5    HG2  GLN   1           HG2      GLN   1  43.838  22.150  21.406
    6    HG3  GLN   1           HG1      GLN   1  45.337  21.459  20.851
    7   HE21  GLN   1          1HE2      GLN   1  43.305  23.482  19.636
    8   HE22  GLN   1          2HE2      GLN   1  43.089  22.728  18.042
    9    H    ASP   2           H        ASP   2  40.327  19.415  23.516
   10    HA   ASP   2           HA       ASP   2  40.860  16.576  23.431
   11    HB2  ASP   2           HB2      ASP   2  40.067  18.010  25.993
   12    HB3  ASP   2           HB1      ASP   2  40.397  16.367  25.702
   13    HA   PRO   3           HA       PRO   3  36.726  16.551  22.387
   14    HB2  PRO   3           HB2      PRO   3  35.926  13.939  22.624
   15    HB3  PRO   3           HB1      PRO   3  37.116  14.616  21.478
   16    HG2  PRO   3           HG2      PRO   3  37.643  13.260  24.205
   17    HG3  PRO   3           HG1      PRO   3  38.334  12.884  22.586
   18    HD2  PRO   3           HD2      PRO   3  39.480  14.613  24.508
   19    HD3  PRO   3           HD1      PRO   3  39.921  14.660  22.806
   20    HA   DPR   4           HA       DPR   4  33.747  16.117  25.721
   21    HB2  DPR   4           HB1      DPR   4  31.756  17.408  24.585
   22    HB3  DPR   4           HB2      DPR   4  32.159  15.651  24.359
   23    HG2  DPR   4           HG1      DPR   4  32.778  18.078  22.722
   24    HG3  DPR   4           HG2      DPR   4  32.115  16.612  22.013
   25    HD2  DPR   4           HD1      DPR   4  34.836  17.073  21.844
   26    HD3  DPR   4           HD2      DPR   4  34.294  15.511  22.245
   27    H    LYS   5           H        LYS   5  35.947  17.695  25.790
   28    HA   LYS   5           HA       LYS   5  35.159  20.036  27.361
   29    HB2  LYS   5           HB2      LYS   5  37.902  19.038  26.432
   30    HB3  LYS   5           HB1      LYS   5  37.702  20.525  27.232
   31    HG2  LYS   5           HG2      LYS   5  36.866  19.830  29.200
   32    HG3  LYS   5           HG1      LYS   5  36.347  18.206  28.656
   33    HD2  LYS   5           HD2      LYS   5  38.770  17.571  28.583
   34    HD3  LYS   5           HD1      LYS   5  39.175  19.185  29.271
   35    HE2  LYS   5           HE2      LYS   5  37.690  18.758  31.090
   36    HE3  LYS   5           HE1      LYS   5  37.523  17.075  30.619
   37    HZ1  LYS   5           HZ1      LYS   5  39.814  16.775  30.805
   38    HZ2  LYS   5           HZ2      LYS   5  39.194  17.174  32.287
   39    HZ3  LYS   5           HZ3      LYS   5  40.021  18.319  31.405
   40    H    DTH   6           H        DTH   6  36.902  19.620  24.242
   41    HA   DTH   6           HA       DTH   6  36.333  22.460  23.576
   42    HB   DTH   6           HB       DTH   6  36.542  21.897  21.331
   43   HG21  DTH   6          1HG2      DTH   6  37.739  19.488  21.872
   44   HG22  DTH   6          2HG2      DTH   6  36.652  19.583  20.519
   45   HG23  DTH   6          3HG2      DTH   6  36.069  18.851  21.977
   46    HG1  DTH   6           HG1      DTH   6  34.700  21.917  22.455
   47    H    DAS   7           H        DAS   7  38.101  23.263  21.855
   48    HA   DAS   7           HA       DAS   7  40.607  23.249  23.153
   49    HB2  DAS   7           HB1      DAS   7  39.556  25.093  21.773
   50    HB3  DAS   7           HB2      DAS   7  39.839  24.016  20.373
  Start of MODEL   17
    1    H1   GLN   1           H1       GLN   1  41.762  21.266  23.123
    2    HA   GLN   1           HA       GLN   1  42.293  19.600  20.752
    3    HB2  GLN   1           HB2      GLN   1  43.961  20.144  23.251
    4    HB3  GLN   1           HB1      GLN   1  44.293  19.055  21.929
    5    HG2  GLN   1           HG2      GLN   1  43.996  22.081  21.561
    6    HG3  GLN   1           HG1      GLN   1  45.509  21.224  21.545
    7   HE21  GLN   1          1HE2      GLN   1  43.220  22.548  19.563
    8   HE22  GLN   1          2HE2      GLN   1  43.898  21.688  18.132
    9    H    ASP   2           H        ASP   2  40.265  19.508  23.353
   10    HA   ASP   2           HA       ASP   2  40.817  16.705  24.118
   11    HB2  ASP   2           HB2      ASP   2  39.618  18.608  26.086
   12    HB3  ASP   2           HB1      ASP   2  40.044  16.942  26.234
   13    HA   PRO   3           HA       PRO   3  36.605  16.763  21.997
   14    HB2  PRO   3           HB2      PRO   3  37.242  13.951  22.669
   15    HB3  PRO   3           HB1      PRO   3  36.318  14.580  21.279
   16    HG2  PRO   3           HG2      PRO   3  38.859  13.766  21.029
   17    HG3  PRO   3           HG1      PRO   3  38.386  15.347  20.301
   18    HD2  PRO   3           HD2      PRO   3  39.604  14.677  23.058
   19    HD3  PRO   3           HD1      PRO   3  40.113  16.034  22.005
   20    HA   DPR   4           HA       DPR   4  34.025  15.700  25.412
   21    HB2  DPR   4           HB1      DPR   4  32.098  17.803  25.275
   22    HB3  DPR   4           HB2      DPR   4  31.990  16.224  24.491
   23    HG2  DPR   4           HG1      DPR   4  32.987  18.871  23.407
   24    HG3  DPR   4           HG2      DPR   4  32.099  17.654  22.480
   25    HD2  DPR   4           HD1      DPR   4  34.735  17.751  22.115
   26    HD3  DPR   4           HD2      DPR   4  33.894  16.209  22.139
   27    H    LYS   5           H        LYS   5  35.740  18.257  24.931
   28    HA   LYS   5           HA       LYS   5  34.918  19.973  27.178
   29    HB2  LYS   5           HB2      LYS   5  36.546  18.616  28.280
   30    HB3  LYS   5           HB1      LYS   5  37.782  18.870  27.121
   31    HG2  LYS   5           HG2      LYS   5  37.926  21.227  27.699
   32    HG3  LYS   5           HG1      LYS   5  36.447  21.273  28.580
   33    HD2  LYS   5           HD2      LYS   5  38.657  19.604  29.687
   34    HD3  LYS   5           HD1      LYS   5  38.366  21.302  30.120
   35    HE2  LYS   5           HE2      LYS   5  35.969  20.745  30.672
   36    HE3  LYS   5           HE1      LYS   5  36.427  19.106  30.372
   37    HZ1  LYS   5           HZ1      LYS   5  37.992  19.283  32.246
   38    HZ2  LYS   5           HZ2      LYS   5  36.495  19.624  32.717
   39    HZ3  LYS   5           HZ3      LYS   5  37.581  20.848  32.517
   40    H    DTH   6           H        DTH   6  37.344  19.755  24.553
   41    HA   DTH   6           HA       DTH   6  36.544  22.516  23.840
   42    HB   DTH   6           HB       DTH   6  36.375  21.738  21.491
   43   HG21  DTH   6          1HG2      DTH   6  36.230  18.950  22.523
   44   HG22  DTH   6          2HG2      DTH   6  37.523  19.686  21.509
   45   HG23  DTH   6          3HG2      DTH   6  35.887  19.585  20.839
   46    HG1  DTH   6           HG1      DTH   6  34.277  21.813  22.025
   47    H    DAS   7           H        DAS   7  38.054  23.448  22.064
   48    HA   DAS   7           HA       DAS   7  40.699  23.284  22.823
   49    HB2  DAS   7           HB1      DAS   7  39.818  25.008  21.512
   50    HB3  DAS   7           HB2      DAS   7  39.599  24.013  20.108
  Start of MODEL   18
    1    H1   GLN   1           H1       GLN   1  42.065  21.444  22.775
    2    HA   GLN   1           HA       GLN   1  42.046  19.614  20.487
    3    HB2  GLN   1           HB2      GLN   1  43.513  19.237  23.053
    4    HB3  GLN   1           HB1      GLN   1  43.827  18.549  21.448
    5    HG2  GLN   1           HG2      GLN   1  44.401  21.443  21.929
    6    HG3  GLN   1           HG1      GLN   1  45.543  20.141  22.244
    7   HE21  GLN   1          1HE2      GLN   1  43.519  21.976  19.951
    8   HE22  GLN   1          2HE2      GLN   1  44.379  21.434  18.519
    9    H    ASP   2           H        ASP   2  40.763  19.606  23.716
   10    HA   ASP   2           HA       ASP   2  40.918  16.675  23.947
   11    HB2  ASP   2           HB2      ASP   2  39.767  18.717  25.944
   12    HB3  ASP   2           HB1      ASP   2  40.368  16.943  26.153
   13    HA   PRO   3           HA       PRO   3  36.985  16.268  22.232
   14    HB2  PRO   3           HB2      PRO   3  36.281  13.676  22.584
   15    HB3  PRO   3           HB1      PRO   3  37.709  14.220  21.573
   16    HG2  PRO   3           HG2      PRO   3  37.812  13.265  24.402
   17    HG3  PRO   3           HG1      PRO   3  38.745  12.675  22.932
   18    HD2  PRO   3           HD2      PRO   3  39.893  14.518  24.585
   19    HD3  PRO   3           HD1      PRO   3  39.980  14.697  22.879
   20    HA   DPR   4           HA       DPR   4  33.703  15.763  25.303
   21    HB2  DPR   4           HB1      DPR   4  32.771  18.337  23.993
   22    HB3  DPR   4           HB2      DPR   4  31.838  16.983  24.613
   23    HG2  DPR   4           HG1      DPR   4  32.591  17.473  21.918
   24    HG3  DPR   4           HG2      DPR   4  32.400  15.790  22.361
   25    HD2  DPR   4           HD1      DPR   4  34.959  17.436  22.073
   26    HD3  DPR   4           HD2      DPR   4  34.706  15.717  21.854
   27    H    LYS   5           H        LYS   5  36.182  18.148  25.027
   28    HA   LYS   5           HA       LYS   5  34.997  19.899  27.214
   29    HB2  LYS   5           HB2      LYS   5  36.986  18.488  27.796
   30    HB3  LYS   5           HB1      LYS   5  37.798  19.161  26.371
   31    HG2  LYS   5           HG2      LYS   5  37.773  21.363  27.247
   32    HG3  LYS   5           HG1      LYS   5  36.817  21.071  28.621
   33    HD2  LYS   5           HD2      LYS   5  38.462  19.526  29.508
   34    HD3  LYS   5           HD1      LYS   5  39.572  20.071  28.311
   35    HE2  LYS   5           HE2      LYS   5  39.586  22.406  28.939
   36    HE3  LYS   5           HE1      LYS   5  38.469  22.014  30.245
   37    HZ1  LYS   5           HZ1      LYS   5  41.175  21.033  29.862
   38    HZ2  LYS   5           HZ2      LYS   5  40.210  20.537  31.152
   39    HZ3  LYS   5           HZ3      LYS   5  40.699  22.116  31.002
   40    H    DTH   6           H        DTH   6  37.254  20.100  24.481
   41    HA   DTH   6           HA       DTH   6  36.535  23.027  24.042
   42    HB   DTH   6           HB       DTH   6  36.958  21.219  21.683
   43   HG21  DTH   6          1HG2      DTH   6  34.971  20.260  22.896
   44   HG22  DTH   6          2HG2      DTH   6  34.389  21.021  21.349
   45   HG23  DTH   6          3HG2      DTH   6  34.262  21.796  22.956
   46    HG1  DTH   6           HG1      DTH   6  35.971  22.917  20.793
   47    H    DAS   7           H        DAS   7  38.278  23.629  22.093
   48    HA   DAS   7           HA       DAS   7  40.905  23.183  22.965
   49    HB2  DAS   7           HB1      DAS   7  40.070  25.026  21.427
   50    HB3  DAS   7           HB2      DAS   7  39.814  23.925  20.139
  Start of MODEL   19
    1    H1   GLN   1           H1       GLN   1  41.863  21.312  23.455
    2    HA   GLN   1           HA       GLN   1  42.631  20.010  20.875
    3    HB2  GLN   1           HB2      GLN   1  44.002  19.965  23.417
    4    HB3  GLN   1           HB1      GLN   1  44.356  19.097  21.905
    5    HG2  GLN   1           HG2      GLN   1  44.575  21.228  20.773
    6    HG3  GLN   1           HG1      GLN   1  44.323  22.195  22.205
    7   HE21  GLN   1          1HE2      GLN   1  46.210  23.013  21.305
    8   HE22  GLN   1          2HE2      GLN   1  47.823  22.366  21.590
    9    H    ASP   2           H        ASP   2  40.422  19.560  23.466
   10    HA   ASP   2           HA       ASP   2  40.607  16.586  23.233
   11    HB2  ASP   2           HB2      ASP   2  39.674  18.274  25.585
   12    HB3  ASP   2           HB1      ASP   2  39.812  16.453  25.457
   13    HA   PRO   3           HA       PRO   3  36.404  16.215  22.127
   14    HB2  PRO   3           HB2      PRO   3  35.697  13.868  22.906
   15    HB3  PRO   3           HB1      PRO   3  36.742  14.182  21.474
   16    HG2  PRO   3           HG2      PRO   3  37.803  13.347  24.107
   17    HG3  PRO   3           HG1      PRO   3  38.252  12.790  22.496
   18    HD2  PRO   3           HD2      PRO   3  39.691  14.824  23.864
   19    HD3  PRO   3           HD1      PRO   3  39.576  14.726  22.104
   20    HA   DPR   4           HA       DPR   4  34.277  16.000  26.246
   21    HB2  DPR   4           HB1      DPR   4  31.756  16.566  25.508
   22    HB3  DPR   4           HB2      DPR   4  32.580  15.152  24.780
   23    HG2  DPR   4           HG1      DPR   4  32.433  17.848  23.570
   24    HG3  DPR   4           HG2      DPR   4  31.768  16.299  22.931
   25    HD2  DPR   4           HD1      DPR   4  34.432  17.111  22.362
   26    HD3  DPR   4           HD2      DPR   4  33.898  15.437  22.538
   27    H    LYS   5           H        LYS   5  36.160  17.864  25.958
   28    HA   LYS   5           HA       LYS   5  34.848  20.239  27.023
   29    HB2  LYS   5           HB2      LYS   5  36.842  19.235  28.171
   30    HB3  LYS   5           HB1      LYS   5  37.814  19.632  26.727
   31    HG2  LYS   5           HG2      LYS   5  37.583  22.015  27.121
   32    HG3  LYS   5           HG1      LYS   5  36.364  21.654  28.434
   33    HD2  LYS   5           HD2      LYS   5  38.084  20.556  29.778
   34    HD3  LYS   5           HD1      LYS   5  39.242  20.735  28.398
   35    HE2  LYS   5           HE2      LYS   5  39.102  23.049  28.396
   36    HE3  LYS   5           HE1      LYS   5  37.856  23.144  29.648
   37    HZ1  LYS   5           HZ1      LYS   5  40.486  21.917  29.992
   38    HZ2  LYS   5           HZ2      LYS   5  39.352  22.283  31.215
   39    HZ3  LYS   5           HZ3      LYS   5  40.230  23.407  30.606
   40    H    DTH   6           H        DTH   6  37.112  19.665  24.234
   41    HA   DTH   6           HA       DTH   6  36.479  22.406  23.327
   42    HB   DTH   6           HB       DTH   6  35.712  20.111  21.966
   43   HG21  DTH   6          1HG2      DTH   6  35.956  21.319  19.814
   44   HG22  DTH   6          2HG2      DTH   6  37.404  22.153  20.429
   45   HG23  DTH   6          3HG2      DTH   6  35.795  22.596  21.017
   46    HG1  DTH   6           HG1      DTH   6  37.655  19.159  21.952
   47    H    DAS   7           H        DAS   7  38.192  23.416  22.272
   48    HA   DAS   7           HA       DAS   7  40.818  23.337  23.293
   49    HB2  DAS   7           HB1      DAS   7  39.672  25.187  22.052
   50    HB3  DAS   7           HB2      DAS   7  39.734  24.258  20.614
  Start of MODEL   20
    1    H1   GLN   1           H1       GLN   1  42.108  21.330  23.044
    2    HA   GLN   1           HA       GLN   1  41.910  19.828  20.443
    3    HB2  GLN   1           HB2      GLN   1  44.104  21.032  21.243
    4    HB3  GLN   1           HB1      GLN   1  44.304  19.512  22.172
    5    HG2  GLN   1           HG2      GLN   1  45.456  19.587  20.107
    6    HG3  GLN   1           HG1      GLN   1  44.248  18.240  20.108
    7   HE21  GLN   1          1HE2      GLN   1  42.940  18.061  18.393
    8   HE22  GLN   1          2HE2      GLN   1  42.741  19.409  17.175
    9    H    ASP   2           H        ASP   2  40.489  19.558  23.342
   10    HA   ASP   2           HA       ASP   2  40.903  16.624  23.557
   11    HB2  ASP   2           HB2      ASP   2  39.898  18.511  25.654
   12    HB3  ASP   2           HB1      ASP   2  40.277  16.828  25.989
   13    HA   PRO   3           HA       PRO   3  36.739  16.538  22.333
   14    HB2  PRO   3           HB2      PRO   3  35.951  13.937  22.773
   15    HB3  PRO   3           HB1      PRO   3  36.970  14.464  21.521
   16    HG2  PRO   3           HG2      PRO   3  37.900  13.385  24.200
   17    HG3  PRO   3           HG1      PRO   3  38.498  12.860  22.565
   18    HD2  PRO   3           HD2      PRO   3  39.914  14.600  23.927
   19    HD3  PRO   3           HD1      PRO   3  39.697  14.806  22.213
   20    HA   DPR   4           HA       DPR   4  33.963  16.274  26.066
   21    HB2  DPR   4           HB1      DPR   4  31.798  17.041  24.835
   22    HB3  DPR   4           HB2      DPR   4  32.330  15.329  24.599
   23    HG2  DPR   4           HG1      DPR   4  32.523  17.776  22.733
   24    HG3  DPR   4           HG2      DPR   4  32.169  16.111  22.404
   25    HD2  DPR   4           HD1      DPR   4  34.660  17.173  22.146
   26    HD3  DPR   4           HD2      DPR   4  34.297  15.455  22.258
   27    H    LYS   5           H        LYS   5  35.918  17.845  26.123
   28    HA   LYS   5           HA       LYS   5  34.713  20.138  27.241
   29    HB2  LYS   5           HB2      LYS   5  36.547  19.267  28.253
   30    HB3  LYS   5           HB1      LYS   5  37.560  19.366  26.799
   31    HG2  LYS   5           HG2      LYS   5  37.640  21.918  27.163
   32    HG3  LYS   5           HG1      LYS   5  36.541  21.706  28.448
   33    HD2  LYS   5           HD2      LYS   5  38.123  20.130  29.609
   34    HD3  LYS   5           HD1      LYS   5  39.247  20.392  28.239
   35    HE2  LYS   5           HE2      LYS   5  38.341  22.800  29.817
   36    HE3  LYS   5           HE1      LYS   5  39.682  21.796  30.375
   37    HZ1  LYS   5           HZ1      LYS   5  40.674  23.389  29.019
   38    HZ2  LYS   5           HZ2      LYS   5  39.478  23.561  28.014
   39    HZ3  LYS   5           HZ3      LYS   5  40.399  22.196  27.934
   40    H    DTH   6           H        DTH   6  36.876  19.639  24.544
   41    HA   DTH   6           HA       DTH   6  36.291  22.227  23.329
   42    HB   DTH   6           HB       DTH   6  35.545  20.117  22.118
   43   HG21  DTH   6          1HG2      DTH   6  37.297  21.801  20.387
   44   HG22  DTH   6          2HG2      DTH   6  35.708  22.416  21.163
   45   HG23  DTH   6          3HG2      DTH   6  35.638  21.076  20.110
   46    HG1  DTH   6           HG1      DTH   6  37.537  19.031  22.274
   47    H    DAS   7           H        DAS   7  38.194  23.225  22.124
   48    HA   DAS   7           HA       DAS   7  40.642  23.081  23.572
   49    HB2  DAS   7           HB1      DAS   7  39.681  24.954  22.825
   50    HB3  DAS   7           HB2      DAS   7  39.933  24.500  21.080