*HEADER    DE NOVO PROTEIN                         11-OCT-02   1N0A              
*TITLE     TURN STABILITY IN BETA-HAIRPIN PEPTIDES: 3:5 TYPE I G1                
*TITLE    2 BULGE TURNS                                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BHPW_PDG, BETA-HAIRPIN PEPTIDE;                            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.               
*KEYWDS    BETA HAIRPIN, BETA-TURN, BETA-BULGE                                   
*EXPDTA    NMR, 21 STRUCTURES                                                    
*AUTHOR    T.BLANDL, A.G.COCHRAN, N.J.SKELTON                                    
*REVDAT   1   21-OCT-03 1N0A    0                                                


!BIOSYM restraint 1
!
!
#chiral
1:CYS_1:CA         R 
1:THR_2:CA         S 
1:THR_2:CB         R 
1:TRP_3:CA         S 
1:GLU_4:CA         S 
1:PRO_5:CA         S 
1:ASP_6:CA         S 
1:LYS_8:CA         S 
1:LEU_9:CA         S 
1:THR_10:CA        S 
1:THR_10:CB        R 
1:CYS_11:CA        R 
#NOE_distance 
!
1:CYS_1:HA       1:ACE_0:H0*       -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  29    S_Ax
1:CYS_1:HA       1:CYS_11:HA       -1.000   3.000   3.000    25.00  25.00 1000.00 ! d150  19    S_AA
1:CYS_1:HA       1:THR_2:HG2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  26    S_Am
1:CYS_1:HBR      1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  70    S_R1
1:CYS_1:HBR      1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  69    S_R2
1:CYS_1:HBS      1:LEU_9:HD*       -1.000   8.400   5.400    25.00  25.00 1000.00 ! h150  91    S_S1
1:CYS_1:HN       1:ACE_0:H0*       -1.000   3.000   3.000    25.00  25.00 1000.00 ! h150  68    S_Ax
1:CYS_1:HN       1:CYS_1:HBS       -1.000   3.400   3.400    25.00  25.00 1000.00 ! h150  29    S_AS
1:THR_2:HN       1:CYS_1:HA        -1.000   3.000   3.000    25.00  25.00 1000.00 ! h150  143   S_AA
1:THR_2:HN       1:CYS_1:HBR       -1.000   4.200   4.200    25.00  25.00 1000.00 ! h150  25    S_AR
1:TRP_3:HA       1:GLU_4:HB*       -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  30    S_A1
1:TRP_3:HA       1:GLU_4:HG*       -1.000   5.200   4.200    25.00  25.00 1000.00 ! d150  31    S_A1
1:TRP_3:HA       1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  24    S_A1
1:TRP_3:HA       1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  25    S_A2
1:TRP_3:HA       1:LEU_9:HG        -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  28    S_AA
1:TRP_3:HE1      1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  84    S_A1
1:TRP_3:HE1      1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  85    S_A2
1:TRP_3:HE3      1:GLY_7:HAR       -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  12    S_AR
1:TRP_3:HE3      1:LEU_9:HA        -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  13    S_AA
1:TRP_3:HE3      1:LEU_9:HB*       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  113   S_A1
1:TRP_3:HH2      1:LEU_9:HA        -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  14    S_AA
1:TRP_3:HH2      1:LEU_9:HB*       -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  7     S_A1
1:TRP_3:HH2      1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  3     S_A1
1:TRP_3:HH2      1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  5     S_A2
1:TRP_3:HN       1:THR_2:HA        -1.000   3.000   3.000    25.00  25.00 1000.00 ! h150  142   S_AA
1:TRP_3:HN       1:THR_2:HB        -1.000   3.400   3.400    25.00  25.00 1000.00 ! h150  128   S_AA
1:TRP_3:HN       1:THR_2:HG2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  80    S_Am
1:TRP_3:HZ2      1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  2     S_A1
1:TRP_3:HZ2      1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! d150  4     S_A2
1:TRP_3:HZ3      1:LEU_9:HB*       -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  6     S_A1
1:TRP_3:HZ3      1:LEU_9:HD1*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  117   S_A1
1:TRP_3:HZ3      1:LEU_9:HD2*      -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  116   S_A2
1:TRP_3:HZ3      1:LYS_8:HA        -1.000   5.400   5.400    25.00  25.00 1000.00 ! d150  15    S_AA
1:GLU_4:HN       1:GLU_4:HG1       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  33    S_A1
1:GLU_4:HN       1:GLU_4:HG2       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  34    S_A2
1:GLU_4:HN       1:GLY_7:HN        -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  165   S_AA
1:GLU_4:HN       1:LEU_9:HA        -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  150   S_AA
1:GLU_4:HN       1:LYS_8:HN        -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  21    S_AA
1:GLU_4:HN       1:TRP_3:HA        -1.000   3.000   3.000    25.00  25.00 1000.00 ! h150  145   S_AA
1:GLU_4:HN       1:TRP_3:HE3       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  158   S_AA
1:ASP_6:HN       1:LYS_8:HN        -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  163   S_AA
1:ASP_6:HN       1:PRO_5:HA        -1.000   4.400   3.400    25.00  25.00 1000.00 ! h150  58    S_AA
1:GLY_7:HN       1:ASP_6:HN        -1.000   3.400   3.400    25.00  25.00 1000.00 ! h150  20    S_AA
1:GLY_7:HN       1:LYS_8:HN        -1.000   4.200   4.200    25.00  25.00 1000.00 ! h150  19    S_AA
1:GLY_7:HN       1:PRO_5:HA        -1.000   4.200   4.200    25.00  25.00 1000.00 ! h150  129   S_AA
1:LYS_8:HN       1:GLU_4:HB*       -1.000   5.200   4.200    25.00  25.00 1000.00 ! h150  125   S_A1
1:LYS_8:HN       1:LYS_8:HG1       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  52    S_A1
1:LYS_8:HN       1:LYS_8:HG2       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  53    S_A2
1:LEU_9:HN       1:LEU_9:HG        -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  48    S_AA
1:LEU_9:HN       1:LYS_8:HA        -1.000   3.400   3.400    25.00  25.00 1000.00 ! h150  12    S_AA
1:LEU_9:HN       1:TRP_3:HE3       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  161   S_AA
1:LEU_9:HN       1:TRP_3:HH2       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  160   S_AA
1:LEU_9:HN       1:TRP_3:HZ3       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  159   S_AA
1:CYS_11:HN      1:NH2_12:HN2      -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  157   S_AA
1:CYS_11:HN      1:THR_10:HA       -1.000   3.000   3.000    25.00  25.00 1000.00 ! h150  146   S_AA
1:CYS_11:HN      1:THR_10:HB       -1.000   4.400   3.400    25.00  25.00 1000.00 ! h150  126   S_AA
1:CYS_11:HN      1:THR_10:HG2*     -1.000   6.400   5.400    25.00  25.00 1000.00 ! h150  79    S_Am
1:NH2_12:HN1     1:CYS_11:HA       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  136   S_AA
1:NH2_12:HN2     1:ACE_0:H0*       -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  156   S_Ax
1:NH2_12:HN2     1:CYS_11:HA       -1.000   4.400   3.400    25.00  25.00 1000.00 ! h150  137   S_AA
1:NH2_12:HN2     1:CYS_11:HBR      -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  154   S_AR
1:NH2_12:HN2     1:CYS_11:HBS      -1.000   5.400   5.400    25.00  25.00 1000.00 ! h150  155   S_AS
1:ASP_6:HN       1:GLU_4:HB*       -1.000   5.200   4.200    25.00  25.00 1000.00 ! h150  63    S_A2
!
#NOE_distance_overlapped
!
1:GLU_4:HA       1:PRO_5:HD*       -1.000   3.000            25.00  25.00 1000.00 ! d150  38    S_AQ
1:PRO_5:HD*      1:GLU_4:HB*       -1.000   5.200            25.00  25.00 1000.00 ! d150  59    S_Q2
1:LYS_8:HE*      1:LYS_8:HB*       -1.000   6.400            25.00  25.00 1000.00 ! d150  65    S_1Q
1:ASP_6:HN       1:PRO_5:HD*       -1.000   5.400            25.00  25.00 1000.00 ! h150  59    S_AQ
!
#NMR_dihedral
1:ACE_0:C           1:CYS_1:N           1:CYS_1:CA          1:CYS_1:C           -150.0   -90.0  100.00 100.00 1000.0 
1:CYS_1:C           1:THR_2:N           1:THR_2:CA          1:THR_2:C           -140.0  -100.0  100.00 100.00 1000.0 
1:THR_2:C           1:TRP_3:N           1:TRP_3:CA          1:TRP_3:C           -140.0  -32.0  100.00 100.00 1000.0 
1:TRP_3:C           1:GLU_4:N           1:GLU_4:CA          1:GLU_4:C           -150.0   -90.0  100.00 100.00 1000.0 
1:PRO_5:C           1:ASP_6:N           1:ASP_6:CA          1:ASP_6:C           -119.0  -59.0  100.00 100.00 1000.0 
1:ASP_6:C           1:GLY_7:N           1:GLY_7:CA          1:GLY_7:C             35.0   119.0  100.00 100.00 1000.0 
1:GLY_7:C           1:LYS_8:N           1:LYS_8:CA          1:LYS_8:C           -179.0  -1.0   100.00 100.00 1000.0 
1:LYS_8:C           1:LEU_9:N           1:LEU_9:CA          1:LEU_9:C           -127.0  -51.0  100.00 100.00 1000.0 
1:LEU_9:C           1:THR_10:N          1:THR_10:CA         1:THR_10:C          -140.0  -100.0  100.00 100.00 1000.0 
1:THR_10:C          1:CYS_11:N          1:CYS_11:CA         1:CYS_11:C          -140.0  -100.0  100.00 100.00 1000.0 
!
1:THR_2:N           1:THR_2:CA          1:THR_2:C            1:TRP_3:N           102.0   166.0  100.00 100.00 1000.0 
1:TRP_3:N           1:TRP_3:CA          1:TRP_3:C            1:GLU_4:N           103.0   163.0  100.00 100.00 1000.0 
1:GLU_4:N           1:GLU_4:CA          1:GLU_4:C            1:PRO_5:N            54.0   174.0  100.00 100.00 1000.0 
1:ASP_6:N           1:ASP_6:CA          1:ASP_6:C            1:GLY_7:N           -26.0   34.0  100.00 100.00 1000.0 
1:GLY_7:N           1:GLY_7:CA          1:GLY_7:C            1:LYS_8:N           -25.0   59.0  100.00 100.00 1000.0 
1:LEU_9:N           1:LEU_9:CA          1:LEU_9:C            1:THR_10:N           88.0   188.0  100.00 100.00 1000.0 
1:THR_10:N          1:THR_10:CA         1:THR_10:C           1:CYS_11:N           99.0   175.0  100.00 100.00 1000.0 
!
1:CYS_1:N           1:CYS_1:CA           1:CYS_1:CB          1:CYS_1:SG           -90.0  -30.0  100.00 100.00 1000.0  
1:THR_2:N           1:THR_2:CA           1:THR_2:CB          1:THR_2:OG1          30.0  -150.0  100.00 100.00 1000.0 
1:ASP_6:N           1:ASP_6:CA           1:ASP_6:CB          1:ASP_6:CG            30.0   90.0  100.00 100.00 1000.0  
1:CYS_11:N          1:CYS_11:CA          1:CYS_11:CB         1:CYS_11:SG          150.0  -30.0  100.00 100.00 1000.0    
!
1:CYS_1:CA          1:CYS_1:C           1:THR_2:N           1:THR_2:CA          170.0  -170.0  100.00 100.00 1000.0 
1:CYS_1:O           1:CYS_1:C           1:THR_2:N           1:THR_2:HN          170.0  -170.0  100.00 100.00 1000.0 
1:THR_2:CA          1:THR_2:C           1:TRP_3:N           1:TRP_3:CA          170.0  -170.0  100.00 100.00 1000.0 
1:THR_2:O           1:THR_2:C           1:TRP_3:N           1:TRP_3:HN          170.0  -170.0  100.00 100.00 1000.0 
1:TRP_3:CA          1:TRP_3:C           1:GLU_4:N           1:GLU_4:CA          170.0  -170.0  100.00 100.00 1000.0 
1:TRP_3:O           1:TRP_3:C           1:GLU_4:N           1:GLU_4:HN          170.0  -170.0  100.00 100.00 1000.0 
1:GLU_4:CA          1:GLU_4:C           1:PRO_5:N           1:PRO_5:CA          170.0  -170.0  100.00 100.00 1000.0 
1:PRO_5:CA          1:PRO_5:C           1:ASP_6:N           1:ASP_6:CA          170.0  -170.0  100.00 100.00 1000.0 
1:PRO_5:O           1:PRO_5:C           1:ASP_6:N           1:ASP_6:HN          170.0  -170.0  100.00 100.00 1000.0 
1:ASP_6:CA          1:ASP_6:C           1:GLY_7:N           1:GLY_7:CA          170.0  -170.0  100.00 100.00 1000.0 
1:ASP_6:O           1:ASP_6:C           1:GLY_7:N           1:GLY_7:HN          170.0  -170.0  100.00 100.00 1000.0 
1:GLY_7:CA          1:GLY_7:C           1:LYS_8:N           1:LYS_8:CA          170.0  -170.0  100.00 100.00 1000.0 
1:GLY_7:O           1:GLY_7:C           1:LYS_8:N           1:LYS_8:HN          170.0  -170.0  100.00 100.00 1000.0 
1:LYS_8:CA          1:LYS_8:C           1:LEU_9:N           1:LEU_9:CA          170.0  -170.0  100.00 100.00 1000.0 
1:LYS_8:O           1:LYS_8:C           1:LEU_9:N           1:LEU_9:HN          170.0  -170.0  100.00 100.00 1000.0 
1:LEU_9:CA          1:LEU_9:C           1:THR_10:N          1:THR_10:CA         170.0  -170.0  100.00 100.00 1000.0 
1:LEU_9:O           1:LEU_9:C           1:THR_10:N          1:THR_10:HN         170.0  -170.0  100.00 100.00 1000.0 
1:THR_10:O          1:THR_10:C          1:CYS_11:N          1:CYS_11:HN         170.0  -170.0  100.00 100.00 1000.0 


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0          H01       ACE   0  12.106   0.919 -10.604
    2   2H    ACE   0          H02       ACE   0  11.195   1.975 -11.704
    3   3H    ACE   0          H03       ACE   0  11.811   2.614 -10.162
    4    H    CYS   1           H        CYS   1   9.281   3.145 -10.423
    5    HA   CYS   1           HA       CYS   1   7.582   1.003  -9.321
    6   1HB   CYS   1          HB1       CYS   1   7.932   3.756  -8.088
    7   2HB   CYS   1          HB2       CYS   1   6.737   2.568  -7.582
    8    H    THR   2           H        THR   2   5.374   1.324  -9.628
    9    HA   THR   2           HA       THR   2   4.499   3.580 -11.330
   10    HB   THR   2           HB       THR   2   3.360   1.990 -12.870
   11    HG1  THR   2           HG1      THR   2   4.963   0.051 -11.566
   12   1HG2  THR   2          HG21      THR   2   6.374   1.533 -12.832
   13   2HG2  THR   2          HG22      THR   2   5.276   1.371 -14.212
   14   3HG2  THR   2          HG23      THR   2   5.566   2.970 -13.500
   15    H    TRP   3           H        TRP   3   2.165   3.697 -11.487
   16    HA   TRP   3           HA       TRP   3   0.757   2.681  -9.070
   17   1HB   TRP   3          HB1       TRP   3   0.164   4.896 -11.056
   18   2HB   TRP   3          HB2       TRP   3  -0.989   4.315  -9.855
   19    HD1  TRP   3           HD1      TRP   3   2.006   6.559 -10.187
   20    HE1  TRP   3           HE1      TRP   3   2.485   7.720  -7.925
   21    HE3  TRP   3           HE3      TRP   3  -1.116   3.840  -7.182
   22    HZ2  TRP   3           HZ2      TRP   3   1.622   7.500  -5.208
   23    HZ3  TRP   3           HZ3      TRP   3  -1.272   4.346  -4.760
   24    HH2  TRP   3           HH2      TRP   3   0.096   6.156  -3.765
   25    H    GLU   4           H        GLU   4  -0.744   1.148  -9.248
   26    HA   GLU   4           HA       GLU   4  -1.316  -0.061 -11.866
   27   1HB   GLU   4          HB1       GLU   4  -2.064  -0.857  -9.013
   28   2HB   GLU   4          HB2       GLU   4  -2.333  -1.844 -10.452
   29   1HG   GLU   4          HG1       GLU   4   0.387  -1.007  -9.358
   30   2HG   GLU   4          HG2       GLU   4  -0.358  -2.600  -9.229
   31    HA   PRO   5           HA       PRO   5  -5.281   1.874 -12.261
   32   1HB   PRO   5          HB1       PRO   5  -6.839  -0.082 -13.415
   33   2HB   PRO   5          HB2       PRO   5  -5.545   0.802 -14.273
   34   1HG   PRO   5          HG1       PRO   5  -5.341  -1.907 -12.931
   35   2HG   PRO   5          HG2       PRO   5  -4.826  -1.462 -14.585
   36   1HD   PRO   5          HD1       PRO   5  -3.049  -1.535 -12.566
   37   2HD   PRO   5          HD2       PRO   5  -2.976  -0.201 -13.751
   38    H    ASP   6           H        ASP   6  -5.139  -1.302 -10.646
   39    HA   ASP   6           HA       ASP   6  -7.607  -1.120  -9.224
   40   1HB   ASP   6          HB1       ASP   6  -6.596  -2.837  -7.749
   41   2HB   ASP   6          HB2       ASP   6  -6.517  -3.226  -9.470
   42    H    GLY   7           H        GLY   7  -4.590   0.600  -8.787
   43   1HA   GLY   7          HA1       GLY   7  -4.835   2.652  -7.555
   44   2HA   GLY   7          HA2       GLY   7  -5.649   1.790  -6.250
   45    H    LYS   8           H        LYS   8  -3.498  -0.493  -6.718
   46    HA   LYS   8           HA       LYS   8  -1.888   0.384  -4.519
   47   1HB   LYS   8          HB1       LYS   8  -1.582  -1.998  -6.386
   48   2HB   LYS   8          HB2       LYS   8  -0.695  -1.780  -4.876
   49   1HG   LYS   8          HG1       LYS   8  -3.737  -2.012  -5.064
   50   2HG   LYS   8          HG2       LYS   8  -2.621  -3.330  -4.689
   51   1HD   LYS   8          HD1       LYS   8  -1.822  -2.053  -2.686
   52   2HD   LYS   8          HD2       LYS   8  -3.048  -0.810  -3.024
   53   1HE   LYS   8          HE1       LYS   8  -4.836  -2.518  -2.836
   54   2HE   LYS   8          HE2       LYS   8  -3.615  -3.751  -2.464
   55   1HZ   LYS   8          HZ1       LYS   8  -4.158  -1.344  -0.878
   56   2HZ   LYS   8          HZ2       LYS   8  -4.623  -2.879  -0.501
   57   3HZ   LYS   8          HZ3       LYS   8  -3.022  -2.488  -0.532
   58    H    LEU   9           H        LEU   9   0.279   0.836  -4.364
   59    HA   LEU   9           HA       LEU   9   1.625   1.920  -6.770
   60   1HB   LEU   9          HB1       LEU   9   1.297   3.136  -4.509
   61   2HB   LEU   9          HB2       LEU   9   2.559   2.089  -3.883
   62    HG   LEU   9           HG       LEU   9   2.753   4.074  -6.196
   63   1HD1  LEU   9          HD11      LEU   9   2.691   5.027  -3.882
   64   2HD1  LEU   9          HD12      LEU   9   4.100   4.036  -3.460
   65   3HD1  LEU   9          HD13      LEU   9   4.241   5.306  -4.694
   66   1HD2  LEU   9          HD21      LEU   9   4.880   2.186  -5.095
   67   2HD2  LEU   9          HD22      LEU   9   4.264   2.274  -6.765
   68   3HD2  LEU   9          HD23      LEU   9   5.220   3.604  -6.108
   69    H    THR  10           H        THR  10   2.718   0.260  -7.846
   70    HA   THR  10           HA       THR  10   3.957  -1.926  -6.239
   71    HB   THR  10           HB       THR  10   2.336  -2.552  -8.008
   72    HG1  THR  10           HG1      THR  10   3.727  -4.152  -8.819
   73   1HG2  THR  10          HG21      THR  10   3.051  -2.501 -10.358
   74   2HG2  THR  10          HG22      THR  10   2.887  -0.848  -9.739
   75   3HG2  THR  10          HG23      THR  10   4.497  -1.576  -9.941
   76    H    CYS  11           H        CYS  11   6.094  -2.624  -6.765
   77    HA   CYS  11           HA       CYS  11   7.858  -0.760  -8.218
   78   1HB   CYS  11          HB1       CYS  11   8.236  -1.623  -5.339
   79   2HB   CYS  11          HB2       CYS  11   9.496  -0.874  -6.319
   80   1HN   NH2  12          HN1       NH2  12   9.965  -3.462  -9.005
   81   2HN   NH2  12          HN2       NH2  12   9.787  -1.717  -8.960
  Start of MODEL    2
    1   1H    ACE   0          H01       ACE   0  11.971   1.359 -10.904
    2   2H    ACE   0          H02       ACE   0  10.991   2.558 -11.775
    3   3H    ACE   0          H03       ACE   0  11.691   2.962 -10.189
    4    H    CYS   1           H        CYS   1   9.149   3.489 -10.222
    5    HA   CYS   1           HA       CYS   1   7.565   1.169  -9.305
    6   1HB   CYS   1          HB1       CYS   1   7.874   3.789  -7.816
    7   2HB   CYS   1          HB2       CYS   1   6.752   2.498  -7.382
    8    H    THR   2           H        THR   2   5.399   1.312  -9.632
    9    HA   THR   2           HA       THR   2   4.306   3.638 -11.123
   10    HB   THR   2           HB       THR   2   3.327   2.003 -12.752
   11    HG1  THR   2           HG1      THR   2   3.669   0.162 -11.354
   12   1HG2  THR   2          HG21      THR   2   6.377   1.927 -12.728
   13   2HG2  THR   2          HG22      THR   2   5.308   1.695 -14.122
   14   3HG2  THR   2          HG23      THR   2   5.393   3.281 -13.329
   15    H    TRP   3           H        TRP   3   2.101   3.904 -10.854
   16    HA   TRP   3           HA       TRP   3   0.764   2.356  -8.743
   17   1HB   TRP   3          HB1       TRP   3  -0.038   4.742 -10.434
   18   2HB   TRP   3          HB2       TRP   3  -1.137   3.916  -9.329
   19    HD1  TRP   3           HD1      TRP   3   1.848   6.260  -9.310
   20    HE1  TRP   3           HE1      TRP   3   2.230   7.159  -6.914
   21    HE3  TRP   3           HE3      TRP   3  -1.494   3.328  -6.781
   22    HZ2  TRP   3           HZ2      TRP   3   1.270   6.624  -4.276
   23    HZ3  TRP   3           HZ3      TRP   3  -1.725   3.533  -4.321
   24    HH2  TRP   3           HH2      TRP   3  -0.326   5.145  -3.060
   25    H    GLU   4           H        GLU   4  -0.907   0.958  -9.055
   26    HA   GLU   4           HA       GLU   4  -1.122  -0.298 -11.688
   27   1HB   GLU   4          HB1       GLU   4  -2.262  -0.963  -8.944
   28   2HB   GLU   4          HB2       GLU   4  -2.447  -1.982 -10.378
   29   1HG   GLU   4          HG1       GLU   4  -0.047  -2.329 -10.536
   30   2HG   GLU   4          HG2       GLU   4   0.252  -1.203  -9.205
   31    HA   PRO   5           HA       PRO   5  -5.189   1.318 -12.797
   32   1HB   PRO   5          HB1       PRO   5  -6.022  -1.592 -12.923
   33   2HB   PRO   5          HB2       PRO   5  -6.387  -0.276 -14.077
   34   1HG   PRO   5          HG1       PRO   5  -4.402  -2.023 -14.636
   35   2HG   PRO   5          HG2       PRO   5  -4.112  -0.271 -14.866
   36   1HD   PRO   5          HD1       PRO   5  -3.281  -2.008 -12.532
   37   2HD   PRO   5          HD2       PRO   5  -2.331  -0.794 -13.443
   38    H    ASP   6           H        ASP   6  -5.158  -1.436 -10.506
   39    HA   ASP   6           HA       ASP   6  -7.639  -0.841  -9.211
   40   1HB   ASP   6          HB1       ASP   6  -6.831  -2.467  -7.519
   41   2HB   ASP   6          HB2       ASP   6  -6.744  -3.059  -9.180
   42    H    GLY   7           H        GLY   7  -4.668   0.862  -9.044
   43   1HA   GLY   7          HA1       GLY   7  -4.255   2.792  -7.917
   44   2HA   GLY   7          HA2       GLY   7  -5.744   2.592  -6.987
   45    H    LYS   8           H        LYS   8  -2.793   0.571  -7.350
   46    HA   LYS   8           HA       LYS   8  -2.000   1.104  -4.544
   47   1HB   LYS   8          HB1       LYS   8  -2.108  -1.644  -5.852
   48   2HB   LYS   8          HB2       LYS   8  -1.378  -1.289  -4.286
   49   1HG   LYS   8          HG1       LYS   8  -4.341  -0.921  -4.934
   50   2HG   LYS   8          HG2       LYS   8  -3.633  -2.332  -4.147
   51   1HD   LYS   8          HD1       LYS   8  -2.838  -0.927  -2.272
   52   2HD   LYS   8          HD2       LYS   8  -3.551   0.509  -3.034
   53   1HE   LYS   8          HE1       LYS   8  -5.793  -0.558  -2.949
   54   2HE   LYS   8          HE2       LYS   8  -5.082  -1.961  -2.124
   55   1HZ   LYS   8          HZ1       LYS   8  -5.078   0.801  -1.133
   56   2HZ   LYS   8          HZ2       LYS   8  -6.047  -0.420  -0.596
   57   3HZ   LYS   8          HZ3       LYS   8  -4.416  -0.497  -0.361
   58    H    LEU   9           H        LEU   9   0.214   1.210  -4.286
   59    HA   LEU   9           HA       LEU   9   1.728   1.715  -6.711
   60   1HB   LEU   9          HB1       LEU   9   1.876   3.134  -4.688
   61   2HB   LEU   9          HB2       LEU   9   2.515   1.763  -3.777
   62    HG   LEU   9           HG       LEU   9   4.522   1.725  -5.276
   63   1HD1  LEU   9          HD11      LEU   9   3.202   4.196  -6.491
   64   2HD1  LEU   9          HD12      LEU   9   4.908   3.781  -6.706
   65   3HD1  LEU   9          HD13      LEU   9   3.662   2.704  -7.337
   66   1HD2  LEU   9          HD21      LEU   9   4.519   2.982  -3.150
   67   2HD2  LEU   9          HD22      LEU   9   5.531   3.775  -4.371
   68   3HD2  LEU   9          HD23      LEU   9   3.919   4.424  -3.999
   69    H    THR  10           H        THR  10   3.278   0.368  -7.615
   70    HA   THR  10           HA       THR  10   4.349  -1.880  -6.025
   71    HB   THR  10           HB       THR  10   2.507  -2.823  -7.385
   72    HG1  THR  10           HG1      THR  10   3.806  -4.447  -8.277
   73   1HG2  THR  10          HG21      THR  10   2.721  -2.993  -9.823
   74   2HG2  THR  10          HG22      THR  10   2.599  -1.294  -9.350
   75   3HG2  THR  10          HG23      THR  10   4.174  -1.977  -9.806
   76    H    CYS  11           H        CYS  11   6.329  -2.773  -7.095
   77    HA   CYS  11           HA       CYS  11   7.839  -0.789  -8.679
   78   1HB   CYS  11          HB1       CYS  11   8.740  -1.909  -6.012
   79   2HB   CYS  11          HB2       CYS  11   9.721  -0.894  -7.067
   80   1HN   NH2  12          HN1       NH2  12   9.933  -3.338  -9.902
   81   2HN   NH2  12          HN2       NH2  12   9.773  -1.611  -9.628
  Start of MODEL    3
    1   1H    ACE   0          H01       ACE   0  11.122   2.864 -11.055
    2   2H    ACE   0          H02       ACE   0  11.439   3.418  -9.394
    3   3H    ACE   0          H03       ACE   0  12.084   1.859  -9.950
    4    H    CYS   1           H        CYS   1   8.893   3.539  -9.926
    5    HA   CYS   1           HA       CYS   1   7.527   1.013  -9.291
    6   1HB   CYS   1          HB1       CYS   1   7.005   3.572  -7.745
    7   2HB   CYS   1          HB2       CYS   1   6.300   1.983  -7.438
    8    H    THR   2           H        THR   2   5.280   1.043  -9.726
    9    HA   THR   2           HA       THR   2   4.320   3.224 -11.520
   10    HB   THR   2           HB       THR   2   3.419   1.437 -12.999
   11    HG1  THR   2           HG1      THR   2   3.464  -0.273 -11.515
   12   1HG2  THR   2          HG21      THR   2   6.450   1.262 -12.685
   13   2HG2  THR   2          HG22      THR   2   5.499   0.884 -14.132
   14   3HG2  THR   2          HG23      THR   2   5.581   2.556 -13.542
   15    H    TRP   3           H        TRP   3   2.301   3.861 -11.044
   16    HA   TRP   3           HA       TRP   3   0.696   2.509  -9.024
   17   1HB   TRP   3          HB1       TRP   3   0.309   4.925 -10.802
   18   2HB   TRP   3          HB2       TRP   3  -1.030   4.216  -9.904
   19    HD1  TRP   3           HD1      TRP   3   1.771   6.592  -9.427
   20    HE1  TRP   3           HE1      TRP   3   1.890   7.350  -6.956
   21    HE3  TRP   3           HE3      TRP   3  -1.407   3.160  -7.351
   22    HZ2  TRP   3           HZ2      TRP   3   0.775   6.562  -4.444
   23    HZ3  TRP   3           HZ3      TRP   3  -1.842   3.176  -4.911
   24    HH2  TRP   3           HH2      TRP   3  -0.753   4.860  -3.452
   25    H    GLU   4           H        GLU   4  -0.632   0.883  -9.370
   26    HA   GLU   4           HA       GLU   4  -1.348   0.015 -12.089
   27   1HB   GLU   4          HB1       GLU   4  -1.961  -1.204  -9.360
   28   2HB   GLU   4          HB2       GLU   4  -2.165  -1.993 -10.928
   29   1HG   GLU   4          HG1       GLU   4   0.447  -1.215  -9.580
   30   2HG   GLU   4          HG2       GLU   4  -0.165  -2.836  -9.918
   31    HA   PRO   5           HA       PRO   5  -5.173   2.086 -12.088
   32   1HB   PRO   5          HB1       PRO   5  -6.932   0.360 -13.343
   33   2HB   PRO   5          HB2       PRO   5  -5.610   1.239 -14.162
   34   1HG   PRO   5          HG1       PRO   5  -5.548  -1.595 -13.092
   35   2HG   PRO   5          HG2       PRO   5  -5.059  -1.026 -14.718
   36   1HD   PRO   5          HD1       PRO   5  -3.215  -1.409 -12.808
   37   2HD   PRO   5          HD2       PRO   5  -3.111   0.051 -13.831
   38    H    ASP   6           H        ASP   6  -5.252  -1.145 -10.601
   39    HA   ASP   6           HA       ASP   6  -7.742  -0.887  -9.233
   40   1HB   ASP   6          HB1       ASP   6  -6.905  -2.699  -7.829
   41   2HB   ASP   6          HB2       ASP   6  -6.607  -3.024  -9.539
   42    H    GLY   7           H        GLY   7  -4.650   0.664  -8.687
   43   1HA   GLY   7          HA1       GLY   7  -4.413   2.541  -7.312
   44   2HA   GLY   7          HA2       GLY   7  -5.708   1.987  -6.247
   45    H    LYS   8           H        LYS   8  -2.563   0.756  -7.509
   46    HA   LYS   8           HA       LYS   8  -1.572   0.312  -4.753
   47   1HB   LYS   8          HB1       LYS   8  -2.609  -1.811  -5.382
   48   2HB   LYS   8          HB2       LYS   8  -1.725  -1.807  -6.927
   49   1HG   LYS   8          HG1       LYS   8   0.404  -2.068  -5.777
   50   2HG   LYS   8          HG2       LYS   8  -0.367  -1.806  -4.206
   51   1HD   LYS   8          HD1       LYS   8   0.153  -4.144  -4.547
   52   2HD   LYS   8          HD2       LYS   8  -1.593  -3.927  -4.400
   53   1HE   LYS   8          HE1       LYS   8  -0.264  -4.040  -7.139
   54   2HE   LYS   8          HE2       LYS   8  -0.597  -5.523  -6.233
   55   1HZ   LYS   8          HZ1       LYS   8  -2.877  -4.958  -6.147
   56   2HZ   LYS   8          HZ2       LYS   8  -2.639  -3.560  -6.980
   57   3HZ   LYS   8          HZ3       LYS   8  -2.360  -5.009  -7.710
   58    H    LEU   9           H        LEU   9   0.443   1.138  -4.637
   59    HA   LEU   9           HA       LEU   9   1.902   1.843  -7.073
   60   1HB   LEU   9          HB1       LEU   9   1.802   3.384  -5.175
   61   2HB   LEU   9          HB2       LEU   9   2.569   2.190  -4.128
   62    HG   LEU   9           HG       LEU   9   4.634   2.297  -5.495
   63   1HD1  LEU   9          HD11      LEU   9   3.037   4.297  -7.152
   64   2HD1  LEU   9          HD12      LEU   9   4.802   4.189  -7.199
   65   3HD1  LEU   9          HD13      LEU   9   3.829   2.810  -7.719
   66   1HD2  LEU   9          HD21      LEU   9   4.313   3.840  -3.588
   67   2HD2  LEU   9          HD22      LEU   9   5.298   4.575  -4.866
   68   3HD2  LEU   9          HD23      LEU   9   3.593   5.043  -4.681
   69    H    THR  10           H        THR  10   2.791   0.080  -8.075
   70    HA   THR  10           HA       THR  10   3.946  -2.135  -6.470
   71    HB   THR  10           HB       THR  10   3.248  -1.883  -9.420
   72    HG1  THR  10           HG1      THR  10   1.591  -3.313  -8.754
   73   1HG2  THR  10          HG21      THR  10   3.568  -4.351  -9.438
   74   2HG2  THR  10          HG22      THR  10   5.087  -3.510  -9.096
   75   3HG2  THR  10          HG23      THR  10   4.182  -4.282  -7.774
   76    H    CYS  11           H        CYS  11   6.047  -1.974  -6.022
   77    HA   CYS  11           HA       CYS  11   7.883  -0.413  -7.752
   78   1HB   CYS  11          HB1       CYS  11   8.085  -1.436  -4.916
   79   2HB   CYS  11          HB2       CYS  11   9.394  -0.623  -5.779
   80   1HN   NH2  12          HN1       NH2  12  10.062  -3.004  -8.681
   81   2HN   NH2  12          HN2       NH2  12   9.777  -1.276  -8.596
  Start of MODEL    4
    1   1H    ACE   0          H01       ACE   0   9.877   2.714 -12.254
    2   2H    ACE   0          H02       ACE   0  10.951   2.002 -11.027
    3   3H    ACE   0          H03       ACE   0  10.277   0.984 -12.318
    4    H    CYS   1           H        CYS   1   9.039   3.330  -9.876
    5    HA   CYS   1           HA       CYS   1   7.214   1.292  -8.763
    6   1HB   CYS   1          HB1       CYS   1   7.758   4.140  -7.853
    7   2HB   CYS   1          HB2       CYS   1   6.844   2.889  -7.009
    8    H    THR   2           H        THR   2   5.532   0.981 -10.103
    9    HA   THR   2           HA       THR   2   4.234   3.304 -11.422
   10    HB   THR   2           HB       THR   2   3.322   1.523 -12.913
   11    HG1  THR   2           HG1      THR   2   3.501  -0.216 -11.467
   12   1HG2  THR   2          HG21      THR   2   6.365   1.527 -12.667
   13   2HG2  THR   2          HG22      THR   2   5.419   1.084 -14.099
   14   3HG2  THR   2          HG23      THR   2   5.394   2.756 -13.507
   15    H    TRP   3           H        TRP   3   2.275   3.961 -10.786
   16    HA   TRP   3           HA       TRP   3   0.629   2.526  -8.872
   17   1HB   TRP   3          HB1       TRP   3   0.238   4.983 -10.606
   18   2HB   TRP   3          HB2       TRP   3  -1.071   4.274  -9.664
   19    HD1  TRP   3           HD1      TRP   3   1.766   6.630  -9.283
   20    HE1  TRP   3           HE1      TRP   3   1.986   7.376  -6.815
   21    HE3  TRP   3           HE3      TRP   3  -1.370   3.226  -7.107
   22    HZ2  TRP   3           HZ2      TRP   3   0.968   6.577  -4.264
   23    HZ3  TRP   3           HZ3      TRP   3  -1.701   3.221  -4.651
   24    HH2  TRP   3           HH2      TRP   3  -0.514   4.864  -3.223
   25    H    GLU   4           H        GLU   4  -0.660   0.862  -9.330
   26    HA   GLU   4           HA       GLU   4  -1.215   0.136 -12.112
   27   1HB   GLU   4          HB1       GLU   4  -1.884  -1.242  -9.477
   28   2HB   GLU   4          HB2       GLU   4  -2.071  -1.959 -11.084
   29   1HG   GLU   4          HG1       GLU   4   0.536  -1.126  -9.754
   30   2HG   GLU   4          HG2       GLU   4  -0.030  -2.773 -10.056
   31    HA   PRO   5           HA       PRO   5  -5.293   1.694 -12.500
   32   1HB   PRO   5          HB1       PRO   5  -6.240  -1.152 -12.934
   33   2HB   PRO   5          HB2       PRO   5  -6.677   0.321 -13.851
   34   1HG   PRO   5          HG1       PRO   5  -4.796  -1.343 -14.843
   35   2HG   PRO   5          HG2       PRO   5  -4.479   0.419 -14.833
   36   1HD   PRO   5          HD1       PRO   5  -3.493  -1.665 -12.877
   37   2HD   PRO   5          HD2       PRO   5  -2.599  -0.339 -13.679
   38    H    ASP   6           H        ASP   6  -5.234  -1.304 -10.534
   39    HA   ASP   6           HA       ASP   6  -7.644  -0.873  -9.096
   40   1HB   ASP   6          HB1       ASP   6  -6.778  -2.589  -7.584
   41   2HB   ASP   6          HB2       ASP   6  -6.548  -3.047  -9.276
   42    H    GLY   7           H        GLY   7  -4.520   0.662  -8.770
   43   1HA   GLY   7          HA1       GLY   7  -4.141   2.591  -7.529
   44   2HA   GLY   7          HA2       GLY   7  -5.472   2.207  -6.432
   45    H    LYS   8           H        LYS   8  -2.415   0.666  -7.562
   46    HA   LYS   8           HA       LYS   8  -1.464   0.462  -4.768
   47   1HB   LYS   8          HB1       LYS   8  -2.451  -1.719  -5.197
   48   2HB   LYS   8          HB2       LYS   8  -1.638  -1.824  -6.766
   49   1HG   LYS   8          HG1       LYS   8  -0.526  -3.237  -5.176
   50   2HG   LYS   8          HG2       LYS   8   0.567  -1.935  -5.643
   51   1HD   LYS   8          HD1       LYS   8  -0.020  -0.721  -3.516
   52   2HD   LYS   8          HD2       LYS   8  -1.038  -2.095  -3.049
   53   1HE   LYS   8          HE1       LYS   8   1.971  -2.170  -3.596
   54   2HE   LYS   8          HE2       LYS   8   1.212  -2.139  -1.996
   55   1HZ   LYS   8          HZ1       LYS   8   0.169  -4.224  -2.517
   56   2HZ   LYS   8          HZ2       LYS   8   0.911  -4.268  -3.989
   57   3HZ   LYS   8          HZ3       LYS   8   1.812  -4.336  -2.612
   58    H    LEU   9           H        LEU   9   0.487   1.374  -4.684
   59    HA   LEU   9           HA       LEU   9   2.026   1.979  -7.048
   60   1HB   LEU   9          HB1       LEU   9   1.945   3.458  -5.095
   61   2HB   LEU   9          HB2       LEU   9   2.692   2.217  -4.090
   62    HG   LEU   9           HG       LEU   9   4.758   2.343  -5.465
   63   1HD1  LEU   9          HD11      LEU   9   3.187   4.441  -7.023
   64   2HD1  LEU   9          HD12      LEU   9   4.949   4.303  -7.086
   65   3HD1  LEU   9          HD13      LEU   9   3.946   2.965  -7.659
   66   1HD2  LEU   9          HD21      LEU   9   4.469   3.807  -3.490
   67   2HD2  LEU   9          HD22      LEU   9   5.457   4.584  -4.740
   68   3HD2  LEU   9          HD23      LEU   9   3.759   5.065  -4.526
   69    H    THR  10           H        THR  10   2.702   0.118  -8.069
   70    HA   THR  10           HA       THR  10   3.839  -2.127  -6.501
   71    HB   THR  10           HB       THR  10   2.954  -1.902  -9.405
   72    HG1  THR  10           HG1      THR  10   1.281  -1.767  -7.853
   73   1HG2  THR  10          HG21      THR  10   3.043  -4.382  -9.345
   74   2HG2  THR  10          HG22      THR  10   4.653  -3.678  -9.117
   75   3HG2  THR  10          HG23      THR  10   3.758  -4.320  -7.720
   76    H    CYS  11           H        CYS  11   5.996  -2.250  -6.304
   77    HA   CYS  11           HA       CYS  11   7.765  -1.255  -8.458
   78   1HB   CYS  11          HB1       CYS  11   7.258   0.444  -6.541
   79   2HB   CYS  11          HB2       CYS  11   8.316  -0.561  -5.555
   80   1HN   NH2  12          HN1       NH2  12  10.213  -3.655  -7.503
   81   2HN   NH2  12          HN2       NH2  12   9.944  -2.139  -8.337
  Start of MODEL    5
    1   1H    ACE   0          H01       ACE   0  10.999   2.149 -11.027
    2   2H    ACE   0          H02       ACE   0  10.363   1.116 -12.326
    3   3H    ACE   0          H03       ACE   0   9.918   2.835 -12.263
    4    H    CYS   1           H        CYS   1   9.042   3.426  -9.893
    5    HA   CYS   1           HA       CYS   1   7.261   1.340  -8.800
    6   1HB   CYS   1          HB1       CYS   1   7.725   4.199  -7.879
    7   2HB   CYS   1          HB2       CYS   1   6.834   2.923  -7.047
    8    H    THR   2           H        THR   2   5.590   0.985 -10.137
    9    HA   THR   2           HA       THR   2   4.250   3.260 -11.490
   10    HB   THR   2           HB       THR   2   3.320   1.435 -12.911
   11    HG1  THR   2           HG1      THR   2   3.513  -0.250 -11.391
   12   1HG2  THR   2          HG21      THR   2   6.367   1.423 -12.700
   13   2HG2  THR   2          HG22      THR   2   5.400   0.942 -14.106
   14   3HG2  THR   2          HG23      THR   2   5.395   2.633 -13.567
   15    H    TRP   3           H        TRP   3   2.277   3.914 -10.876
   16    HA   TRP   3           HA       TRP   3   0.678   2.493  -8.893
   17   1HB   TRP   3          HB1       TRP   3   0.257   4.960 -10.604
   18   2HB   TRP   3          HB2       TRP   3  -1.032   4.249  -9.637
   19    HD1  TRP   3           HD1      TRP   3   1.881   6.544  -9.302
   20    HE1  TRP   3           HE1      TRP   3   2.153   7.284  -6.837
   21    HE3  TRP   3           HE3      TRP   3  -1.348   3.253  -7.087
   22    HZ2  TRP   3           HZ2      TRP   3   1.137   6.524  -4.274
   23    HZ3  TRP   3           HZ3      TRP   3  -1.663   3.273  -4.628
   24    HH2  TRP   3           HH2      TRP   3  -0.404   4.874  -3.215
   25    H    GLU   4           H        GLU   4  -0.717   0.900  -9.316
   26    HA   GLU   4           HA       GLU   4  -1.222   0.101 -12.089
   27   1HB   GLU   4          HB1       GLU   4  -2.044  -1.183  -9.449
   28   2HB   GLU   4          HB2       GLU   4  -2.137  -1.934 -11.047
   29   1HG   GLU   4          HG1       GLU   4   0.391  -1.155  -9.544
   30   2HG   GLU   4          HG2       GLU   4  -0.207  -2.780  -9.895
   31    HA   PRO   5           HA       PRO   5  -5.343   1.680 -12.529
   32   1HB   PRO   5          HB1       PRO   5  -6.234  -1.187 -12.940
   33   2HB   PRO   5          HB2       PRO   5  -6.692   0.267 -13.875
   34   1HG   PRO   5          HG1       PRO   5  -4.788  -1.382 -14.846
   35   2HG   PRO   5          HG2       PRO   5  -4.496   0.384 -14.859
   36   1HD   PRO   5          HD1       PRO   5  -3.488  -1.658 -12.871
   37   2HD   PRO   5          HD2       PRO   5  -2.602  -0.339 -13.694
   38    H    ASP   6           H        ASP   6  -5.127  -1.280 -10.536
   39    HA   ASP   6           HA       ASP   6  -7.526  -0.801  -9.011
   40   1HB   ASP   6          HB1       ASP   6  -6.711  -2.707  -7.671
   41   2HB   ASP   6          HB2       ASP   6  -6.705  -3.036  -9.404
   42    H    GLY   7           H        GLY   7  -4.797   1.069  -8.962
   43   1HA   GLY   7          HA1       GLY   7  -4.218   2.748  -7.565
   44   2HA   GLY   7          HA2       GLY   7  -5.601   2.337  -6.540
   45    H    LYS   8           H        LYS   8  -2.544   0.669  -7.477
   46    HA   LYS   8           HA       LYS   8  -1.613   0.705  -4.665
   47   1HB   LYS   8          HB1       LYS   8  -1.760  -1.804  -6.393
   48   2HB   LYS   8          HB2       LYS   8  -0.916  -1.657  -4.840
   49   1HG   LYS   8          HG1       LYS   8  -3.096  -1.042  -3.755
   50   2HG   LYS   8          HG2       LYS   8  -3.915  -1.360  -5.296
   51   1HD   LYS   8          HD1       LYS   8  -2.904  -3.700  -5.237
   52   2HD   LYS   8          HD2       LYS   8  -2.377  -3.355  -3.581
   53   1HE   LYS   8          HE1       LYS   8  -5.254  -3.319  -4.617
   54   2HE   LYS   8          HE2       LYS   8  -4.520  -4.587  -3.621
   55   1HZ   LYS   8          HZ1       LYS   8  -4.217  -2.963  -1.893
   56   2HZ   LYS   8          HZ2       LYS   8  -4.928  -1.795  -2.816
   57   3HZ   LYS   8          HZ3       LYS   8  -5.806  -3.095  -2.311
   58    H    LEU   9           H        LEU   9   0.532   1.107  -4.537
   59    HA   LEU   9           HA       LEU   9   1.933   1.782  -7.003
   60   1HB   LEU   9          HB1       LEU   9   1.940   3.275  -5.062
   61   2HB   LEU   9          HB2       LEU   9   2.725   2.038  -4.080
   62    HG   LEU   9           HG       LEU   9   4.735   2.147  -5.523
   63   1HD1  LEU   9          HD11      LEU   9   3.077   4.165  -7.091
   64   2HD1  LEU   9          HD12      LEU   9   4.841   4.100  -7.191
   65   3HD1  LEU   9          HD13      LEU   9   3.884   2.703  -7.699
   66   1HD2  LEU   9          HD21      LEU   9   4.510   3.665  -3.578
   67   2HD2  LEU   9          HD22      LEU   9   5.458   4.404  -4.880
   68   3HD2  LEU   9          HD23      LEU   9   3.770   4.896  -4.625
   69    H    THR  10           H        THR  10   2.702  -0.003  -8.072
   70    HA   THR  10           HA       THR  10   3.926  -2.250  -6.558
   71    HB   THR  10           HB       THR  10   3.033  -1.971  -9.453
   72    HG1  THR  10           HG1      THR  10   1.424  -3.420  -8.674
   73   1HG2  THR  10          HG21      THR  10   3.337  -4.440  -9.515
   74   2HG2  THR  10          HG22      THR  10   4.880  -3.607  -9.270
   75   3HG2  THR  10          HG23      THR  10   4.065  -4.389  -7.895
   76    H    CYS  11           H        CYS  11   6.082  -2.262  -6.340
   77    HA   CYS  11           HA       CYS  11   7.811  -1.177  -8.478
   78   1HB   CYS  11          HB1       CYS  11   7.276   0.504  -6.566
   79   2HB   CYS  11          HB2       CYS  11   8.337  -0.485  -5.567
   80   1HN   NH2  12          HN1       NH2  12  10.319  -3.527  -7.566
   81   2HN   NH2  12          HN2       NH2  12  10.001  -2.017  -8.395
  Start of MODEL    6
    1   1H    ACE   0          H01       ACE   0  11.501   1.862 -11.678
    2   2H    ACE   0          H02       ACE   0  10.828   3.505 -11.742
    3   3H    ACE   0          H03       ACE   0  11.665   2.941 -10.275
    4    H    CYS   1           H        CYS   1   9.336   3.924  -9.663
    5    HA   CYS   1           HA       CYS   1   7.665   1.589  -8.985
    6   1HB   CYS   1          HB1       CYS   1   7.473   4.479  -8.056
    7   2HB   CYS   1          HB2       CYS   1   6.609   3.080  -7.416
    8    H    THR   2           H        THR   2   5.546   1.334  -9.535
    9    HA   THR   2           HA       THR   2   4.386   3.157 -11.596
   10    HB   THR   2           HB       THR   2   3.725   1.135 -12.849
   11    HG1  THR   2           HG1      THR   2   5.309  -0.193 -10.904
   12   1HG2  THR   2          HG21      THR   2   6.744   1.196 -12.402
   13   2HG2  THR   2          HG22      THR   2   5.880   0.583 -13.822
   14   3HG2  THR   2          HG23      THR   2   5.842   2.317 -13.447
   15    H    TRP   3           H        TRP   3   2.191   3.433 -11.439
   16    HA   TRP   3           HA       TRP   3   0.789   2.206  -9.133
   17   1HB   TRP   3          HB1       TRP   3   0.189   4.502 -11.014
   18   2HB   TRP   3          HB2       TRP   3  -1.052   3.774  -9.998
   19    HD1  TRP   3           HD1      TRP   3   1.621   6.332  -9.837
   20    HE1  TRP   3           HE1      TRP   3   1.795   7.283  -7.437
   21    HE3  TRP   3           HE3      TRP   3  -1.231   2.879  -7.368
   22    HZ2  TRP   3           HZ2      TRP   3   0.841   6.623  -4.824
   23    HZ3  TRP   3           HZ3      TRP   3  -1.545   3.042  -4.912
   24    HH2  TRP   3           HH2      TRP   3  -0.526   4.909  -3.638
   25    H    GLU   4           H        GLU   4  -0.764   0.708  -9.337
   26    HA   GLU   4           HA       GLU   4  -1.504  -0.352 -11.994
   27   1HB   GLU   4          HB1       GLU   4  -2.214  -1.208  -9.151
   28   2HB   GLU   4          HB2       GLU   4  -2.718  -2.042 -10.627
   29   1HG   GLU   4          HG1       GLU   4  -0.310  -2.373 -11.232
   30   2HG   GLU   4          HG2       GLU   4   0.141  -1.709  -9.653
   31    HA   PRO   5           HA       PRO   5  -5.161   2.092 -12.197
   32   1HB   PRO   5          HB1       PRO   5  -7.053   0.412 -13.307
   33   2HB   PRO   5          HB2       PRO   5  -5.680   1.124 -14.199
   34   1HG   PRO   5          HG1       PRO   5  -5.816  -1.617 -12.915
   35   2HG   PRO   5          HG2       PRO   5  -5.306  -1.212 -14.582
   36   1HD   PRO   5          HD1       PRO   5  -3.472  -1.586 -12.663
   37   2HD   PRO   5          HD2       PRO   5  -3.272  -0.219 -13.794
   38    H    ASP   6           H        ASP   6  -5.470  -1.025 -10.487
   39    HA   ASP   6           HA       ASP   6  -7.919  -0.425  -9.132
   40   1HB   ASP   6          HB1       ASP   6  -7.339  -2.265  -7.674
   41   2HB   ASP   6          HB2       ASP   6  -7.026  -2.697  -9.358
   42    H    GLY   7           H        GLY   7  -4.705   0.853  -8.717
   43   1HA   GLY   7          HA1       GLY   7  -4.201   2.697  -7.398
   44   2HA   GLY   7          HA2       GLY   7  -5.572   2.373  -6.331
   45    H    LYS   8           H        LYS   8  -2.621   0.665  -7.482
   46    HA   LYS   8           HA       LYS   8  -1.686   0.290  -4.705
   47   1HB   LYS   8          HB1       LYS   8  -2.875  -1.771  -5.115
   48   2HB   LYS   8          HB2       LYS   8  -2.193  -1.906  -6.739
   49   1HG   LYS   8          HG1       LYS   8  -1.142  -3.495  -5.281
   50   2HG   LYS   8          HG2       LYS   8   0.056  -2.311  -5.799
   51   1HD   LYS   8          HD1       LYS   8  -0.249  -1.111  -3.592
   52   2HD   LYS   8          HD2       LYS   8  -1.366  -2.393  -3.093
   53   1HE   LYS   8          HE1       LYS   8   1.573  -2.752  -3.863
   54   2HE   LYS   8          HE2       LYS   8   0.935  -2.710  -2.211
   55   1HZ   LYS   8          HZ1       LYS   8  -0.354  -4.655  -2.726
   56   2HZ   LYS   8          HZ2       LYS   8   0.274  -4.711  -4.250
   57   3HZ   LYS   8          HZ3       LYS   8   1.257  -4.929  -2.947
   58    H    LEU   9           H        LEU   9   0.408   0.873  -4.615
   59    HA   LEU   9           HA       LEU   9   1.847   1.478  -7.073
   60   1HB   LEU   9          HB1       LEU   9   1.845   2.963  -5.042
   61   2HB   LEU   9          HB2       LEU   9   2.738   1.707  -4.184
   62    HG   LEU   9           HG       LEU   9   4.494   1.901  -6.108
   63   1HD1  LEU   9          HD11      LEU   9   3.043   3.250  -7.677
   64   2HD1  LEU   9          HD12      LEU   9   3.038   4.557  -6.478
   65   3HD1  LEU   9          HD13      LEU   9   4.545   4.083  -7.265
   66   1HD2  LEU   9          HD21      LEU   9   4.018   4.232  -4.205
   67   2HD2  LEU   9          HD22      LEU   9   4.874   2.721  -3.824
   68   3HD2  LEU   9          HD23      LEU   9   5.555   3.847  -5.013
   69    H    THR  10           H        THR  10   2.785  -0.187  -8.126
   70    HA   THR  10           HA       THR  10   4.114  -2.411  -6.660
   71    HB   THR  10           HB       THR  10   4.256  -3.329  -9.041
   72    HG1  THR  10           HG1      THR  10   3.755  -1.265 -10.038
   73   1HG2  THR  10          HG21      THR  10   1.920  -4.107  -9.008
   74   2HG2  THR  10          HG22      THR  10   2.625  -4.150  -7.382
   75   3HG2  THR  10          HG23      THR  10   1.505  -2.844  -7.825
   76    H    CYS  11           H        CYS  11   6.198  -2.051  -6.220
   77    HA   CYS  11           HA       CYS  11   7.948  -0.808  -8.253
   78   1HB   CYS  11          HB1       CYS  11   7.097   0.888  -6.555
   79   2HB   CYS  11          HB2       CYS  11   8.020   0.027  -5.324
   80   1HN   NH2  12          HN1       NH2  12  10.608  -2.857  -7.123
   81   2HN   NH2  12          HN2       NH2  12  10.161  -1.453  -8.071
  Start of MODEL    7
    1   1H    ACE   0          H01       ACE   0  12.301   3.689 -10.753
    2   2H    ACE   0          H02       ACE   0  10.975   4.752 -11.272
    3   3H    ACE   0          H03       ACE   0  11.521   4.770  -9.578
    4    H    CYS   1           H        CYS   1   8.945   4.461  -9.707
    5    HA   CYS   1           HA       CYS   1   8.327   1.549  -9.544
    6   1HB   CYS   1          HB1       CYS   1   7.218   3.775  -7.794
    7   2HB   CYS   1          HB2       CYS   1   6.881   2.053  -7.649
    8    H    THR   2           H        THR   2   5.876   1.189  -9.579
    9    HA   THR   2           HA       THR   2   4.558   3.009 -11.547
   10    HB   THR   2           HB       THR   2   3.580   0.905 -12.525
   11    HG1  THR   2           HG1      THR   2   4.410  -0.335 -10.565
   12   1HG2  THR   2          HG21      THR   2   6.617   1.133 -12.713
   13   2HG2  THR   2          HG22      THR   2   5.536   0.360 -13.888
   14   3HG2  THR   2          HG23      THR   2   5.448   2.113 -13.628
   15    H    TRP   3           H        TRP   3   2.281   2.905 -11.586
   16    HA   TRP   3           HA       TRP   3   0.986   2.054  -9.037
   17   1HB   TRP   3          HB1       TRP   3   0.439   4.431 -10.843
   18   2HB   TRP   3          HB2       TRP   3  -0.672   3.856  -9.601
   19    HD1  TRP   3           HD1      TRP   3   2.614   5.717  -9.992
   20    HE1  TRP   3           HE1      TRP   3   3.258   6.803  -7.734
   21    HE3  TRP   3           HE3      TRP   3  -0.900   3.525  -6.983
   22    HZ2  TRP   3           HZ2      TRP   3   2.356   6.741  -5.023
   23    HZ3  TRP   3           HZ3      TRP   3  -0.928   3.997  -4.556
   24    HH2  TRP   3           HH2      TRP   3   0.649   5.644  -3.575
   25    H    GLU   4           H        GLU   4  -0.787   0.784  -9.246
   26    HA   GLU   4           HA       GLU   4  -1.318  -0.344 -11.905
   27   1HB   GLU   4          HB1       GLU   4  -2.076  -1.274  -9.112
   28   2HB   GLU   4          HB2       GLU   4  -2.478  -2.108 -10.618
   29   1HG   GLU   4          HG1       GLU   4  -0.576  -3.218  -9.811
   30   2HG   GLU   4          HG2       GLU   4   0.004  -2.220 -11.146
   31    HA   PRO   5           HA       PRO   5  -5.174   1.717 -12.583
   32   1HB   PRO   5          HB1       PRO   5  -6.311  -1.070 -12.948
   33   2HB   PRO   5          HB2       PRO   5  -6.621   0.394 -13.929
   34   1HG   PRO   5          HG1       PRO   5  -4.818  -1.424 -14.790
   35   2HG   PRO   5          HG2       PRO   5  -4.398   0.315 -14.839
   36   1HD   PRO   5          HD1       PRO   5  -3.553  -1.750 -12.800
   37   2HD   PRO   5          HD2       PRO   5  -2.608  -0.453 -13.596
   38    H    ASP   6           H        ASP   6  -5.441  -1.159 -10.450
   39    HA   ASP   6           HA       ASP   6  -7.950  -0.481  -9.298
   40   1HB   ASP   6          HB1       ASP   6  -7.480  -2.241  -7.721
   41   2HB   ASP   6          HB2       ASP   6  -6.983  -2.751  -9.337
   42    H    GLY   7           H        GLY   7  -4.880   1.009  -8.785
   43   1HA   GLY   7          HA1       GLY   7  -4.518   2.885  -7.468
   44   2HA   GLY   7          HA2       GLY   7  -5.935   2.522  -6.475
   45    H    LYS   8           H        LYS   8  -2.847   0.949  -7.422
   46    HA   LYS   8           HA       LYS   8  -2.074   0.563  -4.594
   47   1HB   LYS   8          HB1       LYS   8  -3.253  -1.485  -5.232
   48   2HB   LYS   8          HB2       LYS   8  -2.260  -1.635  -6.696
   49   1HG   LYS   8          HG1       LYS   8  -0.261  -2.061  -5.338
   50   2HG   LYS   8          HG2       LYS   8  -1.149  -1.669  -3.859
   51   1HD   LYS   8          HD1       LYS   8  -0.884  -4.088  -4.117
   52   2HD   LYS   8          HD2       LYS   8  -2.587  -3.615  -4.128
   53   1HE   LYS   8          HE1       LYS   8  -2.102  -5.357  -5.799
   54   2HE   LYS   8          HE2       LYS   8  -2.688  -3.884  -6.575
   55   1HZ   LYS   8          HZ1       LYS   8   0.128  -4.698  -6.351
   56   2HZ   LYS   8          HZ2       LYS   8  -0.811  -4.834  -7.699
   57   3HZ   LYS   8          HZ3       LYS   8  -0.423  -3.344  -7.113
   58    H    LEU   9           H        LEU   9   0.200   0.319  -4.370
   59    HA   LEU   9           HA       LEU   9   1.797   1.390  -6.646
   60   1HB   LEU   9          HB1       LEU   9   1.512   2.523  -4.304
   61   2HB   LEU   9          HB2       LEU   9   2.635   1.297  -3.734
   62    HG   LEU   9           HG       LEU   9   3.116   3.366  -5.933
   63   1HD1  LEU   9          HD11      LEU   9   3.027   4.236  -3.585
   64   2HD1  LEU   9          HD12      LEU   9   4.317   3.102  -3.144
   65   3HD1  LEU   9          HD13      LEU   9   4.631   4.398  -4.319
   66   1HD2  LEU   9          HD21      LEU   9   4.955   1.205  -4.826
   67   2HD2  LEU   9          HD22      LEU   9   4.500   1.500  -6.524
   68   3HD2  LEU   9          HD23      LEU   9   5.538   2.648  -5.683
   69    H    THR  10           H        THR  10   3.139  -0.076  -7.626
   70    HA   THR  10           HA       THR  10   4.479  -2.129  -5.963
   71    HB   THR  10           HB       THR  10   3.263  -2.718  -8.698
   72    HG1  THR  10           HG1      THR  10   1.747  -2.753  -7.012
   73   1HG2  THR  10          HG21      THR  10   4.049  -5.028  -8.245
   74   2HG2  THR  10          HG22      THR  10   5.404  -3.898  -8.381
   75   3HG2  THR  10          HG23      THR  10   4.872  -4.460  -6.779
   76    H    CYS  11           H        CYS  11   6.646  -2.041  -6.303
   77    HA   CYS  11           HA       CYS  11   7.565  -0.076  -8.306
   78   1HB   CYS  11          HB1       CYS  11   8.056   0.058  -5.764
   79   2HB   CYS  11          HB2       CYS  11   9.217  -1.238  -6.072
   80   1HN   NH2  12          HN1       NH2  12   9.882  -2.121 -10.064
   81   2HN   NH2  12          HN2       NH2  12   9.483  -0.480  -9.605
  Start of MODEL    8
    1   1H    ACE   0          H01       ACE   0  10.809   3.980 -11.924
    2   2H    ACE   0          H02       ACE   0  11.683   3.667 -10.404
    3   3H    ACE   0          H03       ACE   0  11.856   2.551 -11.776
    4    H    CYS   1           H        CYS   1   9.163   4.071  -9.933
    5    HA   CYS   1           HA       CYS   1   7.926   1.389  -9.525
    6   1HB   CYS   1          HB1       CYS   1   7.430   3.936  -7.964
    7   2HB   CYS   1          HB2       CYS   1   6.881   2.300  -7.588
    8    H    THR   2           H        THR   2   5.603   1.269  -9.587
    9    HA   THR   2           HA       THR   2   4.314   3.130 -11.531
   10    HB   THR   2           HB       THR   2   3.498   1.075 -12.701
   11    HG1  THR   2           HG1      THR   2   4.008  -0.300 -10.843
   12   1HG2  THR   2          HG21      THR   2   6.544   1.269 -12.652
   13   2HG2  THR   2          HG22      THR   2   5.533   0.607 -13.948
   14   3HG2  THR   2          HG23      THR   2   5.465   2.340 -13.575
   15    H    TRP   3           H        TRP   3   2.248   3.583 -11.058
   16    HA   TRP   3           HA       TRP   3   0.847   2.198  -8.868
   17   1HB   TRP   3          HB1       TRP   3   0.245   4.605 -10.602
   18   2HB   TRP   3          HB2       TRP   3  -0.987   3.836  -9.606
   19    HD1  TRP   3           HD1      TRP   3   2.020   6.097  -9.303
   20    HE1  TRP   3           HE1      TRP   3   2.208   6.956  -6.869
   21    HE3  TRP   3           HE3      TRP   3  -1.498   3.112  -7.096
   22    HZ2  TRP   3           HZ2      TRP   3   1.016   6.400  -4.330
   23    HZ3  TRP   3           HZ3      TRP   3  -1.929   3.276  -4.661
   24    HH2  TRP   3           HH2      TRP   3  -0.676   4.907  -3.272
   25    H    GLU   4           H        GLU   4  -0.831   0.846  -9.118
   26    HA   GLU   4           HA       GLU   4  -1.336  -0.363 -11.749
   27   1HB   GLU   4          HB1       GLU   4  -2.251  -1.001  -8.911
   28   2HB   GLU   4          HB2       GLU   4  -2.660  -1.972 -10.326
   29   1HG   GLU   4          HG1       GLU   4  -0.351  -2.543 -10.730
   30   2HG   GLU   4          HG2       GLU   4   0.211  -1.419  -9.487
   31    HA   PRO   5           HA       PRO   5  -5.087   1.894 -12.442
   32   1HB   PRO   5          HB1       PRO   5  -6.807   0.030 -13.533
   33   2HB   PRO   5          HB2       PRO   5  -5.408   0.736 -14.388
   34   1HG   PRO   5          HG1       PRO   5  -5.509  -1.895 -12.890
   35   2HG   PRO   5          HG2       PRO   5  -4.897  -1.599 -14.545
   36   1HD   PRO   5          HD1       PRO   5  -3.197  -1.721 -12.473
   37   2HD   PRO   5          HD2       PRO   5  -2.971  -0.451 -13.706
   38    H    ASP   6           H        ASP   6  -5.399  -1.154 -10.601
   39    HA   ASP   6           HA       ASP   6  -7.913  -0.540  -9.366
   40   1HB   ASP   6          HB1       ASP   6  -7.315  -2.332  -7.800
   41   2HB   ASP   6          HB2       ASP   6  -7.081  -2.805  -9.485
   42    H    GLY   7           H        GLY   7  -4.774   0.855  -8.893
   43   1HA   GLY   7          HA1       GLY   7  -4.348   2.714  -7.593
   44   2HA   GLY   7          HA2       GLY   7  -5.780   2.412  -6.605
   45    H    LYS   8           H        LYS   8  -2.732   0.708  -7.480
   46    HA   LYS   8           HA       LYS   8  -1.971   0.494  -4.628
   47   1HB   LYS   8          HB1       LYS   8  -3.124  -1.606  -5.079
   48   2HB   LYS   8          HB2       LYS   8  -2.180  -1.852  -6.560
   49   1HG   LYS   8          HG1       LYS   8  -0.106  -2.042  -5.242
   50   2HG   LYS   8          HG2       LYS   8  -1.008  -1.702  -3.750
   51   1HD   LYS   8          HD1       LYS   8  -2.280  -3.779  -4.007
   52   2HD   LYS   8          HD2       LYS   8  -1.588  -4.048  -5.616
   53   1HE   LYS   8          HE1       LYS   8  -0.482  -5.480  -3.969
   54   2HE   LYS   8          HE2       LYS   8   0.663  -4.311  -4.649
   55   1HZ   LYS   8          HZ1       LYS   8  -0.702  -4.058  -2.061
   56   2HZ   LYS   8          HZ2       LYS   8   0.866  -4.517  -2.284
   57   3HZ   LYS   8          HZ3       LYS   8   0.390  -2.991  -2.685
   58    H    LEU   9           H        LEU   9   0.110   1.094  -4.424
   59    HA   LEU   9           HA       LEU   9   1.754   1.580  -6.778
   60   1HB   LEU   9          HB1       LEU   9   1.743   3.123  -4.877
   61   2HB   LEU   9          HB2       LEU   9   2.300   1.839  -3.801
   62    HG   LEU   9           HG       LEU   9   4.445   1.714  -5.039
   63   1HD1  LEU   9          HD11      LEU   9   3.258   3.978  -6.707
   64   2HD1  LEU   9          HD12      LEU   9   4.980   3.563  -6.671
   65   3HD1  LEU   9          HD13      LEU   9   3.813   2.396  -7.295
   66   1HD2  LEU   9          HD21      LEU   9   4.186   3.233  -3.106
   67   2HD2  LEU   9          HD22      LEU   9   5.326   3.885  -4.296
   68   3HD2  LEU   9          HD23      LEU   9   3.677   4.540  -4.197
   69    H    THR  10           H        THR  10   3.280   0.191  -7.575
   70    HA   THR  10           HA       THR  10   4.499  -1.830  -5.811
   71    HB   THR  10           HB       THR  10   2.696  -3.033  -6.976
   72    HG1  THR  10           HG1      THR  10   4.066  -4.619  -7.846
   73   1HG2  THR  10          HG21      THR  10   4.126  -2.281  -9.570
   74   2HG2  THR  10          HG22      THR  10   2.739  -3.371  -9.399
   75   3HG2  THR  10          HG23      THR  10   2.549  -1.646  -9.052
   76    H    CYS  11           H        CYS  11   6.619  -2.492  -6.609
   77    HA   CYS  11           HA       CYS  11   7.791  -0.706  -8.651
   78   1HB   CYS  11          HB1       CYS  11   7.865   0.272  -6.232
   79   2HB   CYS  11          HB2       CYS  11   9.099  -0.952  -5.931
   80   1HN   NH2  12          HN1       NH2  12  10.328  -3.079  -9.286
   81   2HN   NH2  12          HN2       NH2  12   9.856  -1.401  -9.456
  Start of MODEL    9
    1   1H    ACE   0          H01       ACE   0  10.323   1.023 -12.297
    2   2H    ACE   0          H02       ACE   0   9.907   2.749 -12.239
    3   3H    ACE   0          H03       ACE   0  10.981   2.048 -11.004
    4    H    CYS   1           H        CYS   1   9.050   3.362  -9.867
    5    HA   CYS   1           HA       CYS   1   7.236   1.309  -8.761
    6   1HB   CYS   1          HB1       CYS   1   7.754   4.162  -7.852
    7   2HB   CYS   1          HB2       CYS   1   6.840   2.908  -7.013
    8    H    THR   2           H        THR   2   5.571   0.979 -10.114
    9    HA   THR   2           HA       THR   2   4.263   3.280 -11.456
   10    HB   THR   2           HB       THR   2   3.336   1.472 -12.908
   11    HG1  THR   2           HG1      THR   2   3.521  -0.237 -11.421
   12   1HG2  THR   2          HG21      THR   2   6.381   1.470 -12.677
   13   2HG2  THR   2          HG22      THR   2   5.426   1.001 -14.095
   14   3HG2  THR   2          HG23      THR   2   5.410   2.685 -13.537
   15    H    TRP   3           H        TRP   3   2.279   3.926 -10.881
   16    HA   TRP   3           HA       TRP   3   0.656   2.527  -8.911
   17   1HB   TRP   3          HB1       TRP   3   0.262   4.967 -10.662
   18   2HB   TRP   3          HB2       TRP   3  -1.054   4.259  -9.730
   19    HD1  TRP   3           HD1      TRP   3   1.783   6.615  -9.326
   20    HE1  TRP   3           HE1      TRP   3   1.976   7.366  -6.857
   21    HE3  TRP   3           HE3      TRP   3  -1.383   3.221  -7.175
   22    HZ2  TRP   3           HZ2      TRP   3   0.925   6.579  -4.316
   23    HZ3  TRP   3           HZ3      TRP   3  -1.745   3.226  -4.723
   24    HH2  TRP   3           HH2      TRP   3  -0.580   4.879  -3.287
   25    H    GLU   4           H        GLU   4  -0.664   0.878  -9.332
   26    HA   GLU   4           HA       GLU   4  -1.215   0.083 -12.095
   27   1HB   GLU   4          HB1       GLU   4  -1.939  -1.221  -9.438
   28   2HB   GLU   4          HB2       GLU   4  -2.094  -1.968 -11.034
   29   1HG   GLU   4          HG1       GLU   4   0.481  -1.181  -9.615
   30   2HG   GLU   4          HG2       GLU   4  -0.107  -2.809  -9.970
   31    HA   PRO   5           HA       PRO   5  -5.284   1.706 -12.502
   32   1HB   PRO   5          HB1       PRO   5  -6.235  -1.139 -12.931
   33   2HB   PRO   5          HB2       PRO   5  -6.671   0.332 -13.850
   34   1HG   PRO   5          HG1       PRO   5  -4.793  -1.337 -14.839
   35   2HG   PRO   5          HG2       PRO   5  -4.477   0.426 -14.836
   36   1HD   PRO   5          HD1       PRO   5  -3.478  -1.652 -12.879
   37   2HD   PRO   5          HD2       PRO   5  -2.595  -0.319 -13.682
   38    H    ASP   6           H        ASP   6  -5.221  -1.284 -10.525
   39    HA   ASP   6           HA       ASP   6  -7.650  -0.836  -9.113
   40   1HB   ASP   6          HB1       ASP   6  -6.845  -2.603  -7.633
   41   2HB   ASP   6          HB2       ASP   6  -6.600  -3.028  -9.330
   42    H    GLY   7           H        GLY   7  -4.580   0.751  -8.783
   43   1HA   GLY   7          HA1       GLY   7  -4.204   2.626  -7.476
   44   2HA   GLY   7          HA2       GLY   7  -5.534   2.199  -6.394
   45    H    LYS   8           H        LYS   8  -2.454   0.736  -7.549
   46    HA   LYS   8           HA       LYS   8  -1.506   0.414  -4.756
   47   1HB   LYS   8          HB1       LYS   8  -2.571  -1.697  -5.368
   48   2HB   LYS   8          HB2       LYS   8  -1.598  -1.800  -6.851
   49   1HG   LYS   8          HG1       LYS   8   0.476  -1.856  -5.431
   50   2HG   LYS   8          HG2       LYS   8  -0.539  -1.836  -3.985
   51   1HD   LYS   8          HD1       LYS   8  -0.455  -3.972  -6.170
   52   2HD   LYS   8          HD2       LYS   8   0.238  -4.105  -4.550
   53   1HE   LYS   8          HE1       LYS   8  -2.728  -3.963  -5.255
   54   2HE   LYS   8          HE2       LYS   8  -1.832  -5.357  -4.648
   55   1HZ   LYS   8          HZ1       LYS   8  -1.429  -4.154  -2.626
   56   2HZ   LYS   8          HZ2       LYS   8  -2.292  -2.862  -3.181
   57   3HZ   LYS   8          HZ3       LYS   8  -3.046  -4.303  -2.918
   58    H    LEU   9           H        LEU   9   0.496   1.252  -4.633
   59    HA   LEU   9           HA       LEU   9   1.993   1.930  -7.035
   60   1HB   LEU   9          HB1       LEU   9   1.900   3.433  -5.107
   61   2HB   LEU   9          HB2       LEU   9   2.658   2.215  -4.083
   62    HG   LEU   9           HG       LEU   9   4.726   2.341  -5.447
   63   1HD1  LEU   9          HD11      LEU   9   3.137   4.375  -7.068
   64   2HD1  LEU   9          HD12      LEU   9   4.902   4.265  -7.113
   65   3HD1  LEU   9          HD13      LEU   9   3.926   2.896  -7.659
   66   1HD2  LEU   9          HD21      LEU   9   4.408   3.851  -3.510
   67   2HD2  LEU   9          HD22      LEU   9   5.396   4.606  -4.774
   68   3HD2  LEU   9          HD23      LEU   9   3.693   5.075  -4.582
   69    H    THR  10           H        THR  10   2.665   0.044  -8.038
   70    HA   THR  10           HA       THR  10   3.897  -2.132  -6.440
   71    HB   THR  10           HB       THR  10   2.943  -1.992  -9.324
   72    HG1  THR  10           HG1      THR  10   1.293  -3.317  -8.437
   73   1HG2  THR  10          HG21      THR  10   3.162  -4.469  -9.244
   74   2HG2  THR  10          HG22      THR  10   4.737  -3.678  -9.076
   75   3HG2  THR  10          HG23      THR  10   3.922  -4.348  -7.644
   76    H    CYS  11           H        CYS  11   6.054  -2.265  -6.319
   77    HA   CYS  11           HA       CYS  11   7.764  -1.193  -8.485
   78   1HB   CYS  11          HB1       CYS  11   7.277   0.461  -6.536
   79   2HB   CYS  11          HB2       CYS  11   8.339  -0.559  -5.570
   80   1HN   NH2  12          HN1       NH2  12  10.254  -3.590  -7.653
   81   2HN   NH2  12          HN2       NH2  12   9.940  -2.065  -8.455
  Start of MODEL   10
    1   1H    ACE   0          H01       ACE   0  11.854   1.315 -11.149
    2   2H    ACE   0          H02       ACE   0  10.871   2.659 -11.769
    3   3H    ACE   0          H03       ACE   0  11.618   2.770 -10.157
    4    H    CYS   1           H        CYS   1   9.079   3.323 -10.020
    5    HA   CYS   1           HA       CYS   1   7.475   0.897  -9.570
    6   1HB   CYS   1          HB1       CYS   1   7.646   3.107  -7.497
    7   2HB   CYS   1          HB2       CYS   1   6.855   1.540  -7.334
    8    H    THR   2           H        THR   2   5.274   1.188  -9.742
    9    HA   THR   2           HA       THR   2   4.326   3.798 -10.819
   10    HB   THR   2           HB       THR   2   3.293   2.495 -12.698
   11    HG1  THR   2           HG1      THR   2   3.510   0.438 -11.609
   12   1HG2  THR   2          HG21      THR   2   6.334   2.255 -12.640
   13   2HG2  THR   2          HG22      THR   2   5.286   2.305 -14.068
   14   3HG2  THR   2          HG23      THR   2   5.433   3.738 -13.032
   15    H    TRP   3           H        TRP   3   2.090   4.067 -10.807
   16    HA   TRP   3           HA       TRP   3   0.573   2.592  -8.801
   17   1HB   TRP   3          HB1       TRP   3  -0.147   4.815 -10.744
   18   2HB   TRP   3          HB2       TRP   3  -1.253   4.119  -9.559
   19    HD1  TRP   3           HD1      TRP   3   1.388   6.725  -9.878
   20    HE1  TRP   3           HE1      TRP   3   1.867   7.822  -7.585
   21    HE3  TRP   3           HE3      TRP   3  -1.155   3.474  -6.860
   22    HZ2  TRP   3           HZ2      TRP   3   1.273   7.319  -4.834
   23    HZ3  TRP   3           HZ3      TRP   3  -1.098   3.753  -4.400
   24    HH2  TRP   3           HH2      TRP   3   0.119   5.657  -3.379
   25    H    GLU   4           H        GLU   4  -0.802   0.938  -9.185
   26    HA   GLU   4           HA       GLU   4  -1.086  -0.110 -11.912
   27   1HB   GLU   4          HB1       GLU   4  -2.011  -1.159  -9.210
   28   2HB   GLU   4          HB2       GLU   4  -2.158  -2.020 -10.753
   29   1HG   GLU   4          HG1       GLU   4   0.350  -1.837 -11.015
   30   2HG   GLU   4          HG2       GLU   4   0.421  -1.226  -9.353
   31    HA   PRO   5           HA       PRO   5  -5.210   1.382 -12.734
   32   1HB   PRO   5          HB1       PRO   5  -5.955  -1.543 -13.014
   33   2HB   PRO   5          HB2       PRO   5  -6.435  -0.167 -14.052
   34   1HG   PRO   5          HG1       PRO   5  -4.403  -1.764 -14.833
   35   2HG   PRO   5          HG2       PRO   5  -4.199   0.012 -14.931
   36   1HD   PRO   5          HD1       PRO   5  -3.180  -1.869 -12.796
   37   2HD   PRO   5          HD2       PRO   5  -2.339  -0.527 -13.631
   38    H    ASP   6           H        ASP   6  -5.034  -1.446 -10.522
   39    HA   ASP   6           HA       ASP   6  -7.566  -0.827  -9.241
   40   1HB   ASP   6          HB1       ASP   6  -7.161  -2.772  -7.915
   41   2HB   ASP   6          HB2       ASP   6  -6.802  -3.130  -9.604
   42    H    GLY   7           H        GLY   7  -4.958   1.033  -9.061
   43   1HA   GLY   7          HA1       GLY   7  -4.500   2.726  -7.642
   44   2HA   GLY   7          HA2       GLY   7  -5.898   2.242  -6.677
   45    H    LYS   8           H        LYS   8  -2.607   0.920  -7.416
   46    HA   LYS   8           HA       LYS   8  -1.812   1.264  -4.644
   47   1HB   LYS   8          HB1       LYS   8  -1.080  -1.104  -4.361
   48   2HB   LYS   8          HB2       LYS   8  -2.832  -0.855  -4.329
   49   1HG   LYS   8          HG1       LYS   8  -3.071  -1.711  -6.591
   50   2HG   LYS   8          HG2       LYS   8  -1.316  -1.783  -6.806
   51   1HD   LYS   8          HD1       LYS   8  -2.279  -3.994  -6.382
   52   2HD   LYS   8          HD2       LYS   8  -1.105  -3.536  -5.139
   53   1HE   LYS   8          HE1       LYS   8  -2.871  -3.053  -3.545
   54   2HE   LYS   8          HE2       LYS   8  -4.119  -3.196  -4.797
   55   1HZ   LYS   8          HZ1       LYS   8  -2.391  -5.364  -3.846
   56   2HZ   LYS   8          HZ2       LYS   8  -3.976  -5.141  -3.451
   57   3HZ   LYS   8          HZ3       LYS   8  -3.557  -5.497  -5.005
   58    H    LEU   9           H        LEU   9   0.373   1.430  -4.407
   59    HA   LEU   9           HA       LEU   9   1.868   1.905  -6.869
   60   1HB   LEU   9          HB1       LEU   9   1.741   3.217  -4.494
   61   2HB   LEU   9          HB2       LEU   9   3.142   2.212  -4.169
   62    HG   LEU   9           HG       LEU   9   2.766   4.128  -6.520
   63   1HD1  LEU   9          HD11      LEU   9   3.105   5.215  -4.299
   64   2HD1  LEU   9          HD12      LEU   9   4.599   4.283  -4.085
   65   3HD1  LEU   9          HD13      LEU   9   4.475   5.481  -5.392
   66   1HD2  LEU   9          HD21      LEU   9   5.161   2.417  -5.734
   67   2HD2  LEU   9          HD22      LEU   9   4.210   2.287  -7.232
   68   3HD2  LEU   9          HD23      LEU   9   5.191   3.726  -6.941
   69    H    THR  10           H        THR  10   3.098   0.257  -7.768
   70    HA   THR  10           HA       THR  10   4.313  -1.787  -5.957
   71    HB   THR  10           HB       THR  10   3.876  -3.480  -7.672
   72    HG1  THR  10           HG1      THR  10   2.380  -2.952  -9.327
   73   1HG2  THR  10          HG21      THR  10   1.281  -2.110  -6.836
   74   2HG2  THR  10          HG22      THR  10   1.525  -3.827  -7.211
   75   3HG2  THR  10          HG23      THR  10   2.272  -3.127  -5.767
   76    H    CYS  11           H        CYS  11   6.321  -2.493  -6.491
   77    HA   CYS  11           HA       CYS  11   7.845  -0.811  -8.403
   78   1HB   CYS  11          HB1       CYS  11   8.678  -2.441  -6.003
   79   2HB   CYS  11          HB2       CYS  11   9.792  -1.591  -7.080
   80   1HN   NH2  12          HN1       NH2  12   9.180  -3.387 -10.382
   81   2HN   NH2  12          HN2       NH2  12   9.286  -1.705  -9.894
  Start of MODEL   11
    1   1H    ACE   0          H01       ACE   0  11.094   1.857 -11.212
    2   2H    ACE   0          H02       ACE   0  10.428   0.576 -12.248
    3   3H    ACE   0          H03       ACE   0  10.021   2.276 -12.570
    4    H    CYS   1           H        CYS   1   9.169   3.399 -10.395
    5    HA   CYS   1           HA       CYS   1   7.370   1.649  -8.836
    6   1HB   CYS   1          HB1       CYS   1   8.045   4.607  -8.643
    7   2HB   CYS   1          HB2       CYS   1   6.916   3.753  -7.603
    8    H    THR   2           H        THR   2   5.851   0.974 -10.239
    9    HA   THR   2           HA       THR   2   4.295   2.940 -11.819
   10    HB   THR   2           HB       THR   2   3.397   0.809 -12.842
   11    HG1  THR   2           HG1      THR   2   4.060  -0.514 -10.991
   12   1HG2  THR   2          HG21      THR   2   5.422   0.350 -14.156
   13   2HG2  THR   2          HG22      THR   2   5.235   2.096 -13.899
   14   3HG2  THR   2          HG23      THR   2   6.427   1.178 -12.950
   15    H    TRP   3           H        TRP   3   2.296   3.532 -11.208
   16    HA   TRP   3           HA       TRP   3   0.917   2.199  -8.965
   17   1HB   TRP   3          HB1       TRP   3   0.305   4.625 -10.681
   18   2HB   TRP   3          HB2       TRP   3  -0.828   3.946  -9.515
   19    HD1  TRP   3           HD1      TRP   3   2.223   6.132  -9.691
   20    HE1  TRP   3           HE1      TRP   3   2.782   7.040  -7.334
   21    HE3  TRP   3           HE3      TRP   3  -0.907   3.194  -6.905
   22    HZ2  TRP   3           HZ2      TRP   3   1.967   6.567  -4.635
   23    HZ3  TRP   3           HZ3      TRP   3  -0.945   3.403  -4.440
   24    HH2  TRP   3           HH2      TRP   3   0.444   5.116  -3.299
   25    H    GLU   4           H        GLU   4  -0.780   0.830  -9.224
   26    HA   GLU   4           HA       GLU   4  -1.439  -0.146 -11.922
   27   1HB   GLU   4          HB1       GLU   4  -2.262  -1.043  -9.121
   28   2HB   GLU   4          HB2       GLU   4  -2.729  -1.845 -10.624
   29   1HG   GLU   4          HG1       GLU   4  -0.304  -2.182 -11.168
   30   2HG   GLU   4          HG2       GLU   4   0.104  -1.549  -9.565
   31    HA   PRO   5           HA       PRO   5  -5.201   2.195 -12.218
   32   1HB   PRO   5          HB1       PRO   5  -6.961   0.456 -13.436
   33   2HB   PRO   5          HB2       PRO   5  -5.593   1.249 -14.267
   34   1HG   PRO   5          HG1       PRO   5  -5.645  -1.524 -13.047
   35   2HG   PRO   5          HG2       PRO   5  -5.102  -1.059 -14.687
   36   1HD   PRO   5          HD1       PRO   5  -3.317  -1.393 -12.713
   37   2HD   PRO   5          HD2       PRO   5  -3.138  -0.003 -13.817
   38    H    ASP   6           H        ASP   6  -5.381  -1.014 -10.664
   39    HA   ASP   6           HA       ASP   6  -7.851  -0.590  -9.279
   40   1HB   ASP   6          HB1       ASP   6  -7.130  -2.455  -7.869
   41   2HB   ASP   6          HB2       ASP   6  -6.938  -2.805  -9.589
   42    H    GLY   7           H        GLY   7  -4.723   0.856  -8.824
   43   1HA   GLY   7          HA1       GLY   7  -4.310   2.663  -7.449
   44   2HA   GLY   7          HA2       GLY   7  -5.706   2.275  -6.439
   45    H    LYS   8           H        LYS   8  -2.628   0.696  -7.469
   46    HA   LYS   8           HA       LYS   8  -1.799   0.399  -4.654
   47   1HB   LYS   8          HB1       LYS   8  -2.978  -1.691  -5.123
   48   2HB   LYS   8          HB2       LYS   8  -2.036  -1.921  -6.608
   49   1HG   LYS   8          HG1       LYS   8   0.036  -2.122  -5.304
   50   2HG   LYS   8          HG2       LYS   8  -0.852  -1.791  -3.799
   51   1HD   LYS   8          HD1       LYS   8  -2.200  -3.844  -4.161
   52   2HD   LYS   8          HD2       LYS   8  -1.306  -4.177  -5.654
   53   1HE   LYS   8          HE1       LYS   8  -0.088  -4.008  -2.856
   54   2HE   LYS   8          HE2       LYS   8  -0.466  -5.503  -3.731
   55   1HZ   LYS   8          HZ1       LYS   8   1.082  -4.832  -5.422
   56   2HZ   LYS   8          HZ2       LYS   8   1.468  -3.467  -4.581
   57   3HZ   LYS   8          HZ3       LYS   8   1.816  -4.949  -3.950
   58    H    LEU   9           H        LEU   9   0.338   0.699  -4.420
   59    HA   LEU   9           HA       LEU   9   1.918   1.541  -6.716
   60   1HB   LEU   9          HB1       LEU   9   1.775   2.462  -4.237
   61   2HB   LEU   9          HB2       LEU   9   2.973   1.224  -3.896
   62    HG   LEU   9           HG       LEU   9   3.197   3.480  -5.950
   63   1HD1  LEU   9          HD11      LEU   9   3.289   4.203  -3.573
   64   2HD1  LEU   9          HD12      LEU   9   4.614   3.055  -3.287
   65   3HD1  LEU   9          HD13      LEU   9   4.840   4.424  -4.399
   66   1HD2  LEU   9          HD21      LEU   9   5.138   1.265  -5.189
   67   2HD2  LEU   9          HD22      LEU   9   4.555   1.721  -6.814
   68   3HD2  LEU   9          HD23      LEU   9   5.654   2.787  -5.939
   69    H    THR  10           H        THR  10   3.220   0.159  -7.851
   70    HA   THR  10           HA       THR  10   4.314  -2.288  -6.528
   71    HB   THR  10           HB       THR  10   4.269  -3.349  -8.768
   72    HG1  THR  10           HG1      THR  10   2.729  -1.059  -9.416
   73   1HG2  THR  10          HG21      THR  10   1.890  -3.925  -8.727
   74   2HG2  THR  10          HG22      THR  10   2.541  -3.852  -7.080
   75   3HG2  THR  10          HG23      THR  10   1.538  -2.521  -7.696
   76    H    CYS  11           H        CYS  11   6.397  -1.894  -6.144
   77    HA   CYS  11           HA       CYS  11   8.075  -0.840  -8.324
   78   1HB   CYS  11          HB1       CYS  11   7.348   1.010  -6.669
   79   2HB   CYS  11          HB2       CYS  11   8.407   0.230  -5.499
   80   1HN   NH2  12          HN1       NH2  12  10.742  -2.850  -7.137
   81   2HN   NH2  12          HN2       NH2  12  10.298  -1.499  -8.160
  Start of MODEL   12
    1   1H    ACE   0          H01       ACE   0   9.876   2.595 -12.281
    2   2H    ACE   0          H02       ACE   0  10.942   1.860 -11.060
    3   3H    ACE   0          H03       ACE   0  10.252   0.859 -12.356
    4    H    CYS   1           H        CYS   1   9.050   3.209  -9.900
    5    HA   CYS   1           HA       CYS   1   7.192   1.193  -8.798
    6   1HB   CYS   1          HB1       CYS   1   7.785   4.026  -7.872
    7   2HB   CYS   1          HB2       CYS   1   6.847   2.788  -7.036
    8    H    THR   2           H        THR   2   5.445   0.919 -10.029
    9    HA   THR   2           HA       THR   2   4.232   3.235 -11.440
   10    HB   THR   2           HB       THR   2   3.215   1.415 -12.819
   11    HG1  THR   2           HG1      THR   2   3.512  -0.181 -11.090
   12   1HG2  THR   2          HG21      THR   2   6.261   1.319 -12.638
   13   2HG2  THR   2          HG22      THR   2   5.269   0.830 -14.024
   14   3HG2  THR   2          HG23      THR   2   5.315   2.533 -13.526
   15    H    TRP   3           H        TRP   3   2.313   4.006 -10.808
   16    HA   TRP   3           HA       TRP   3   0.598   2.680  -8.861
   17   1HB   TRP   3          HB1       TRP   3   0.361   5.154 -10.597
   18   2HB   TRP   3          HB2       TRP   3  -1.009   4.509  -9.697
   19    HD1  TRP   3           HD1      TRP   3   1.849   6.786  -9.231
   20    HE1  TRP   3           HE1      TRP   3   2.052   7.489  -6.749
   21    HE3  TRP   3           HE3      TRP   3  -1.340   3.374  -7.140
   22    HZ2  TRP   3           HZ2      TRP   3   1.000   6.660  -4.221
   23    HZ3  TRP   3           HZ3      TRP   3  -1.688   3.329  -4.688
   24    HH2  TRP   3           HH2      TRP   3  -0.496   4.934  -3.222
   25    H    GLU   4           H        GLU   4  -0.573   0.934  -9.394
   26    HA   GLU   4           HA       GLU   4  -1.171   0.341 -12.195
   27   1HB   GLU   4          HB1       GLU   4  -1.638  -1.190  -9.608
   28   2HB   GLU   4          HB2       GLU   4  -1.986  -1.816 -11.231
   29   1HG   GLU   4          HG1       GLU   4   0.435  -1.398 -11.838
   30   2HG   GLU   4          HG2       GLU   4   0.740  -1.030 -10.131
   31    HA   PRO   5           HA       PRO   5  -5.342   1.718 -12.416
   32   1HB   PRO   5          HB1       PRO   5  -6.128  -1.148 -13.011
   33   2HB   PRO   5          HB2       PRO   5  -6.678   0.349 -13.821
   34   1HG   PRO   5          HG1       PRO   5  -4.723  -1.123 -14.958
   35   2HG   PRO   5          HG2       PRO   5  -4.515   0.651 -14.838
   36   1HD   PRO   5          HD1       PRO   5  -3.352  -1.490 -13.050
   37   2HD   PRO   5          HD2       PRO   5  -2.566  -0.054 -13.773
   38    H    ASP   6           H        ASP   6  -5.041  -1.360 -10.603
   39    HA   ASP   6           HA       ASP   6  -7.465  -1.189  -9.140
   40   1HB   ASP   6          HB1       ASP   6  -6.456  -2.883  -7.695
   41   2HB   ASP   6          HB2       ASP   6  -6.199  -3.255  -9.403
   42    H    GLY   7           H        GLY   7  -4.512   0.632  -8.770
   43   1HA   GLY   7          HA1       GLY   7  -4.322   2.542  -7.468
   44   2HA   GLY   7          HA2       GLY   7  -5.619   2.001  -6.397
   45    H    LYS   8           H        LYS   8  -2.402   0.806  -7.524
   46    HA   LYS   8           HA       LYS   8  -1.446   0.695  -4.749
   47   1HB   LYS   8          HB1       LYS   8  -2.458  -1.561  -5.200
   48   2HB   LYS   8          HB2       LYS   8  -1.421  -1.714  -6.615
   49   1HG   LYS   8          HG1       LYS   8  -0.520  -2.978  -4.756
   50   2HG   LYS   8          HG2       LYS   8   0.587  -1.694  -5.220
   51   1HD   LYS   8          HD1       LYS   8   0.490  -1.972  -2.820
   52   2HD   LYS   8          HD2       LYS   8  -0.065  -0.359  -3.243
   53   1HE   LYS   8          HE1       LYS   8  -2.042  -2.642  -2.810
   54   2HE   LYS   8          HE2       LYS   8  -1.336  -1.772  -1.440
   55   1HZ   LYS   8          HZ1       LYS   8  -2.189   0.252  -2.288
   56   2HZ   LYS   8          HZ2       LYS   8  -2.880  -0.498  -3.578
   57   3HZ   LYS   8          HZ3       LYS   8  -3.402  -0.837  -2.055
   58    H    LEU   9           H        LEU   9   0.557   1.461  -4.657
   59    HA   LEU   9           HA       LEU   9   2.053   2.075  -7.067
   60   1HB   LEU   9          HB1       LEU   9   1.970   3.610  -5.168
   61   2HB   LEU   9          HB2       LEU   9   2.708   2.405  -4.116
   62    HG   LEU   9           HG       LEU   9   4.790   2.495  -5.458
   63   1HD1  LEU   9          HD11      LEU   9   3.249   4.526  -7.131
   64   2HD1  LEU   9          HD12      LEU   9   5.011   4.361  -7.166
   65   3HD1  LEU   9          HD13      LEU   9   3.995   3.013  -7.689
   66   1HD2  LEU   9          HD21      LEU   9   4.458   4.044  -3.556
   67   2HD2  LEU   9          HD22      LEU   9   5.463   4.771  -4.822
   68   3HD2  LEU   9          HD23      LEU   9   3.760   5.250  -4.659
   69    H    THR  10           H        THR  10   2.588   0.084  -7.995
   70    HA   THR  10           HA       THR  10   3.809  -2.036  -6.326
   71    HB   THR  10           HB       THR  10   2.765  -2.032  -9.180
   72    HG1  THR  10           HG1      THR  10   1.009  -3.084  -8.171
   73   1HG2  THR  10          HG21      THR  10   2.788  -4.502  -8.911
   74   2HG2  THR  10          HG22      THR  10   4.426  -3.833  -8.822
   75   3HG2  THR  10          HG23      THR  10   3.585  -4.324  -7.334
   76    H    CYS  11           H        CYS  11   5.954  -2.331  -6.316
   77    HA   CYS  11           HA       CYS  11   7.639  -1.320  -8.536
   78   1HB   CYS  11          HB1       CYS  11   7.241   0.329  -6.565
   79   2HB   CYS  11          HB2       CYS  11   8.292  -0.728  -5.627
   80   1HN   NH2  12          HN1       NH2  12  10.084  -3.789  -7.780
   81   2HN   NH2  12          HN2       NH2  12   9.791  -2.251  -8.564
  Start of MODEL   13
    1   1H    ACE   0          H01       ACE   0  10.982   2.650 -11.207
    2   2H    ACE   0          H02       ACE   0  11.490   2.924  -9.524
    3   3H    ACE   0          H03       ACE   0  11.921   1.410 -10.349
    4    H    CYS   1           H        CYS   1   8.936   3.354  -9.781
    5    HA   CYS   1           HA       CYS   1   7.376   0.895  -9.374
    6   1HB   CYS   1          HB1       CYS   1   7.181   3.228  -7.445
    7   2HB   CYS   1          HB2       CYS   1   6.440   1.634  -7.291
    8    H    THR   2           H        THR   2   5.141   1.149  -9.691
    9    HA   THR   2           HA       THR   2   4.248   3.667 -10.999
   10    HB   THR   2           HB       THR   2   3.285   2.244 -12.826
   11    HG1  THR   2           HG1      THR   2   3.367   0.239 -11.791
   12   1HG2  THR   2          HG21      THR   2   6.321   2.030 -12.637
   13   2HG2  THR   2          HG22      THR   2   5.329   1.986 -14.104
   14   3HG2  THR   2          HG23      THR   2   5.429   3.480 -13.152
   15    H    TRP   3           H        TRP   3   2.112   4.108 -10.778
   16    HA   TRP   3           HA       TRP   3   0.489   2.626  -8.877
   17   1HB   TRP   3          HB1       TRP   3  -0.050   4.952 -10.757
   18   2HB   TRP   3          HB2       TRP   3  -1.280   4.226  -9.725
   19    HD1  TRP   3           HD1      TRP   3   1.279   6.870  -9.647
   20    HE1  TRP   3           HE1      TRP   3   1.515   7.834  -7.258
   21    HE3  TRP   3           HE3      TRP   3  -1.261   3.271  -7.045
   22    HZ2  TRP   3           HZ2      TRP   3   0.697   7.146  -4.607
   23    HZ3  TRP   3           HZ3      TRP   3  -1.432   3.405  -4.581
   24    HH2  TRP   3           HH2      TRP   3  -0.502   5.356  -3.357
   25    H    GLU   4           H        GLU   4  -0.669   0.862  -9.350
   26    HA   GLU   4           HA       GLU   4  -1.160   0.092 -12.143
   27   1HB   GLU   4          HB1       GLU   4  -1.771  -1.325  -9.514
   28   2HB   GLU   4          HB2       GLU   4  -1.901  -2.045 -11.123
   29   1HG   GLU   4          HG1       GLU   4   0.637  -1.086  -9.753
   30   2HG   GLU   4          HG2       GLU   4   0.173  -2.757 -10.095
   31    HA   PRO   5           HA       PRO   5  -5.273   1.451 -12.582
   32   1HB   PRO   5          HB1       PRO   5  -6.161  -1.434 -12.849
   33   2HB   PRO   5          HB2       PRO   5  -6.640  -0.024 -13.842
   34   1HG   PRO   5          HG1       PRO   5  -4.726  -1.687 -14.762
   35   2HG   PRO   5          HG2       PRO   5  -4.444   0.080 -14.837
   36   1HD   PRO   5          HD1       PRO   5  -3.427  -1.889 -12.783
   37   2HD   PRO   5          HD2       PRO   5  -2.541  -0.599 -13.651
   38    H    ASP   6           H        ASP   6  -5.067  -1.361 -10.376
   39    HA   ASP   6           HA       ASP   6  -7.501  -0.678  -8.937
   40   1HB   ASP   6          HB1       ASP   6  -7.038  -2.625  -7.635
   41   2HB   ASP   6          HB2       ASP   6  -6.773  -3.005  -9.338
   42    H    GLY   7           H        GLY   7  -4.887   1.152  -8.970
   43   1HA   GLY   7          HA1       GLY   7  -4.112   2.747  -7.570
   44   2HA   GLY   7          HA2       GLY   7  -5.418   2.340  -6.447
   45    H    LYS   8           H        LYS   8  -2.533   0.583  -7.690
   46    HA   LYS   8           HA       LYS   8  -1.542   0.207  -4.893
   47   1HB   LYS   8          HB1       LYS   8  -1.649  -1.776  -7.196
   48   2HB   LYS   8          HB2       LYS   8  -0.679  -2.030  -5.754
   49   1HG   LYS   8          HG1       LYS   8  -3.709  -1.732  -5.865
   50   2HG   LYS   8          HG2       LYS   8  -2.808  -3.234  -5.655
   51   1HD   LYS   8          HD1       LYS   8  -3.029  -0.946  -3.643
   52   2HD   LYS   8          HD2       LYS   8  -3.760  -2.542  -3.577
   53   1HE   LYS   8          HE1       LYS   8  -1.982  -2.795  -2.133
   54   2HE   LYS   8          HE2       LYS   8  -1.326  -3.480  -3.627
   55   1HZ   LYS   8          HZ1       LYS   8  -0.880  -0.759  -2.593
   56   2HZ   LYS   8          HZ2       LYS   8   0.194  -2.006  -2.520
   57   3HZ   LYS   8          HZ3       LYS   8  -0.219  -1.360  -3.975
   58    H    LEU   9           H        LEU   9   0.271   1.300  -4.658
   59    HA   LEU   9           HA       LEU   9   1.910   2.133  -6.885
   60   1HB   LEU   9          HB1       LEU   9   1.441   3.196  -4.475
   61   2HB   LEU   9          HB2       LEU   9   2.864   2.287  -4.018
   62    HG   LEU   9           HG       LEU   9   2.611   4.372  -6.235
   63   1HD1  LEU   9          HD11      LEU   9   2.668   5.244  -3.901
   64   2HD1  LEU   9          HD12      LEU   9   4.195   4.382  -3.629
   65   3HD1  LEU   9          HD13      LEU   9   4.115   5.697  -4.820
   66   1HD2  LEU   9          HD21      LEU   9   5.026   2.718  -5.408
   67   2HD2  LEU   9          HD22      LEU   9   4.214   2.706  -6.994
   68   3HD2  LEU   9          HD23      LEU   9   5.080   4.153  -6.461
   69    H    THR  10           H        THR  10   2.570   0.221  -7.911
   70    HA   THR  10           HA       THR  10   3.776  -1.951  -6.308
   71    HB   THR  10           HB       THR  10   2.875  -1.838  -9.207
   72    HG1  THR  10           HG1      THR  10   1.189  -1.575  -7.694
   73   1HG2  THR  10          HG21      THR  10   2.894  -4.312  -9.019
   74   2HG2  THR  10          HG22      THR  10   4.521  -3.643  -8.818
   75   3HG2  THR  10          HG23      THR  10   3.602  -4.187  -7.396
   76    H    CYS  11           H        CYS  11   5.909  -2.258  -6.239
   77    HA   CYS  11           HA       CYS  11   7.710  -0.716  -8.019
   78   1HB   CYS  11          HB1       CYS  11   8.126  -2.115  -5.371
   79   2HB   CYS  11          HB2       CYS  11   9.403  -1.324  -6.300
   80   1HN   NH2  12          HN1       NH2  12   9.431  -3.394  -9.500
   81   2HN   NH2  12          HN2       NH2  12   9.383  -1.671  -9.177
  Start of MODEL   14
    1   1H    ACE   0          H01       ACE   0  11.451   3.503 -11.182
    2   2H    ACE   0          H02       ACE   0  11.717   4.027  -9.501
    3   3H    ACE   0          H03       ACE   0  12.486   2.542 -10.103
    4    H    CYS   1           H        CYS   1   9.166   3.960 -10.048
    5    HA   CYS   1           HA       CYS   1   8.025   1.304  -9.492
    6   1HB   CYS   1          HB1       CYS   1   7.301   3.754  -7.842
    7   2HB   CYS   1          HB2       CYS   1   6.691   2.112  -7.644
    8    H    THR   2           H        THR   2   5.618   1.420  -9.491
    9    HA   THR   2           HA       THR   2   4.497   3.269 -11.516
   10    HB   THR   2           HB       THR   2   3.578   1.317 -12.724
   11    HG1  THR   2           HG1      THR   2   5.114  -0.145 -10.842
   12   1HG2  THR   2          HG21      THR   2   6.606   1.042 -12.499
   13   2HG2  THR   2          HG22      THR   2   5.572   0.548 -13.849
   14   3HG2  THR   2          HG23      THR   2   5.763   2.271 -13.471
   15    H    TRP   3           H        TRP   3   2.102   2.934 -11.652
   16    HA   TRP   3           HA       TRP   3   0.893   2.036  -9.065
   17   1HB   TRP   3          HB1       TRP   3   0.191   4.340 -10.907
   18   2HB   TRP   3          HB2       TRP   3  -0.948   3.653  -9.752
   19    HD1  TRP   3           HD1      TRP   3   1.993   5.984  -9.907
   20    HE1  TRP   3           HE1      TRP   3   2.398   7.022  -7.571
   21    HE3  TRP   3           HE3      TRP   3  -1.109   3.012  -7.131
   22    HZ2  TRP   3           HZ2      TRP   3   1.483   6.625  -4.892
   23    HZ3  TRP   3           HZ3      TRP   3  -1.258   3.312  -4.678
   24    HH2  TRP   3           HH2      TRP   3  -0.017   5.148  -3.557
   25    H    GLU   4           H        GLU   4  -0.897   0.770  -9.194
   26    HA   GLU   4           HA       GLU   4  -1.535  -0.533 -11.760
   27   1HB   GLU   4          HB1       GLU   4  -2.428  -0.983  -8.878
   28   2HB   GLU   4          HB2       GLU   4  -2.966  -1.959 -10.249
   29   1HG   GLU   4          HG1       GLU   4  -0.622  -2.620 -10.710
   30   2HG   GLU   4          HG2       GLU   4  -0.082  -1.664  -9.321
   31    HA   PRO   5           HA       PRO   5  -5.191   1.952 -12.399
   32   1HB   PRO   5          HB1       PRO   5  -7.012   0.160 -13.430
   33   2HB   PRO   5          HB2       PRO   5  -5.602   0.785 -14.331
   34   1HG   PRO   5          HG1       PRO   5  -5.794  -1.821 -12.798
   35   2HG   PRO   5          HG2       PRO   5  -5.212  -1.574 -14.471
   36   1HD   PRO   5          HD1       PRO   5  -3.473  -1.756 -12.428
   37   2HD   PRO   5          HD2       PRO   5  -3.204  -0.533 -13.700
   38    H    ASP   6           H        ASP   6  -5.543  -1.093 -10.581
   39    HA   ASP   6           HA       ASP   6  -7.953  -0.410  -9.187
   40   1HB   ASP   6          HB1       ASP   6  -7.255  -2.244  -7.654
   41   2HB   ASP   6          HB2       ASP   6  -7.289  -2.689  -9.362
   42    H    GLY   7           H        GLY   7  -4.773   0.914  -8.900
   43   1HA   GLY   7          HA1       GLY   7  -4.173   2.706  -7.608
   44   2HA   GLY   7          HA2       GLY   7  -5.623   2.523  -6.616
   45    H    LYS   8           H        LYS   8  -2.698   0.592  -7.428
   46    HA   LYS   8           HA       LYS   8  -1.900   0.512  -4.585
   47   1HB   LYS   8          HB1       LYS   8  -2.226  -1.922  -6.377
   48   2HB   LYS   8          HB2       LYS   8  -1.248  -1.906  -4.899
   49   1HG   LYS   8          HG1       LYS   8  -3.286  -1.183  -3.616
   50   2HG   LYS   8          HG2       LYS   8  -4.261  -1.446  -5.068
   51   1HD   LYS   8          HD1       LYS   8  -2.536  -3.568  -3.701
   52   2HD   LYS   8          HD2       LYS   8  -4.272  -3.350  -3.433
   53   1HE   LYS   8          HE1       LYS   8  -4.738  -3.833  -5.802
   54   2HE   LYS   8          HE2       LYS   8  -3.004  -4.051  -6.120
   55   1HZ   LYS   8          HZ1       LYS   8  -4.622  -5.656  -4.283
   56   2HZ   LYS   8          HZ2       LYS   8  -4.103  -6.113  -5.780
   57   3HZ   LYS   8          HZ3       LYS   8  -3.010  -5.854  -4.574
   58    H    LEU   9           H        LEU   9   0.295   0.547  -4.327
   59    HA   LEU   9           HA       LEU   9   1.750   1.570  -6.646
   60   1HB   LEU   9          HB1       LEU   9   1.523   2.523  -4.222
   61   2HB   LEU   9          HB2       LEU   9   2.806   1.395  -3.810
   62    HG   LEU   9           HG       LEU   9   2.918   3.554  -5.981
   63   1HD1  LEU   9          HD11      LEU   9   2.805   4.450  -3.660
   64   2HD1  LEU   9          HD12      LEU   9   4.213   3.461  -3.225
   65   3HD1  LEU   9          HD13      LEU   9   4.371   4.763  -4.427
   66   1HD2  LEU   9          HD21      LEU   9   5.046   1.664  -4.898
   67   2HD2  LEU   9          HD22      LEU   9   4.476   1.803  -6.579
   68   3HD2  LEU   9          HD23      LEU   9   5.400   3.122  -5.854
   69    H    THR  10           H        THR  10   2.968   0.216  -7.866
   70    HA   THR  10           HA       THR  10   4.141  -2.264  -6.670
   71    HB   THR  10           HB       THR  10   3.369  -1.648  -9.545
   72    HG1  THR  10           HG1      THR  10   2.182  -3.269  -7.548
   73   1HG2  THR  10          HG21      THR  10   3.771  -4.075  -9.881
   74   2HG2  THR  10          HG22      THR  10   5.262  -3.241  -9.416
   75   3HG2  THR  10          HG23      THR  10   4.375  -4.209  -8.217
   76    H    CYS  11           H        CYS  11   6.235  -1.920  -6.202
   77    HA   CYS  11           HA       CYS  11   7.907  -0.149  -7.911
   78   1HB   CYS  11          HB1       CYS  11   8.231  -1.267  -5.122
   79   2HB   CYS  11          HB2       CYS  11   9.559  -0.521  -6.011
   80   1HN   NH2  12          HN1       NH2  12  10.202  -2.581  -9.021
   81   2HN   NH2  12          HN2       NH2  12   9.898  -0.874  -8.768
  Start of MODEL   15
    1   1H    ACE   0          H01       ACE   0  11.397   0.418 -11.350
    2   2H    ACE   0          H02       ACE   0  11.136   2.118 -11.799
    3   3H    ACE   0          H03       ACE   0  11.779   1.707 -10.190
    4    H    CYS   1           H        CYS   1   9.732   3.304  -9.963
    5    HA   CYS   1           HA       CYS   1   7.617   1.586  -8.851
    6   1HB   CYS   1          HB1       CYS   1   8.145   4.560  -8.568
    7   2HB   CYS   1          HB2       CYS   1   6.880   3.647  -7.755
    8    H    THR   2           H        THR   2   5.575   1.487  -9.437
    9    HA   THR   2           HA       THR   2   4.495   3.231 -11.574
   10    HB   THR   2           HB       THR   2   3.636   1.258 -12.754
   11    HG1  THR   2           HG1      THR   2   5.054  -0.174 -10.763
   12   1HG2  THR   2          HG21      THR   2   6.645   0.933 -12.376
   13   2HG2  THR   2          HG22      THR   2   5.666   0.415 -13.757
   14   3HG2  THR   2          HG23      THR   2   5.875   2.146 -13.426
   15    H    TRP   3           H        TRP   3   2.139   3.009 -11.719
   16    HA   TRP   3           HA       TRP   3   0.827   2.141  -9.171
   17   1HB   TRP   3          HB1       TRP   3   0.274   4.470 -11.032
   18   2HB   TRP   3          HB2       TRP   3  -0.933   3.822  -9.925
   19    HD1  TRP   3           HD1      TRP   3   1.985   6.144  -9.976
   20    HE1  TRP   3           HE1      TRP   3   2.336   7.153  -7.619
   21    HE3  TRP   3           HE3      TRP   3  -1.073   3.047  -7.285
   22    HZ2  TRP   3           HZ2      TRP   3   1.377   6.708  -4.963
   23    HZ3  TRP   3           HZ3      TRP   3  -1.275   3.320  -4.834
   24    HH2  TRP   3           HH2      TRP   3  -0.118   5.186  -3.675
   25    H    GLU   4           H        GLU   4  -0.724   0.653  -9.378
   26    HA   GLU   4           HA       GLU   4  -1.532  -0.326 -12.042
   27   1HB   GLU   4          HB1       GLU   4  -2.192  -1.267  -9.227
   28   2HB   GLU   4          HB2       GLU   4  -2.636  -2.102 -10.724
   29   1HG   GLU   4          HG1       GLU   4  -0.223  -2.331 -11.301
   30   2HG   GLU   4          HG2       GLU   4   0.207  -1.613  -9.740
   31    HA   PRO   5           HA       PRO   5  -5.126   2.158 -12.141
   32   1HB   PRO   5          HB1       PRO   5  -7.058   0.567 -13.316
   33   2HB   PRO   5          HB2       PRO   5  -5.655   1.264 -14.174
   34   1HG   PRO   5          HG1       PRO   5  -5.883  -1.507 -12.972
   35   2HG   PRO   5          HG2       PRO   5  -5.347  -1.070 -14.623
   36   1HD   PRO   5          HD1       PRO   5  -3.542  -1.551 -12.697
   37   2HD   PRO   5          HD2       PRO   5  -3.292  -0.161 -13.789
   38    H    ASP   6           H        ASP   6  -5.552  -0.991 -10.525
   39    HA   ASP   6           HA       ASP   6  -8.000  -0.382  -9.182
   40   1HB   ASP   6          HB1       ASP   6  -7.441  -2.262  -7.753
   41   2HB   ASP   6          HB2       ASP   6  -7.130  -2.660  -9.446
   42    H    GLY   7           H        GLY   7  -4.757   0.808  -8.687
   43   1HA   GLY   7          HA1       GLY   7  -4.244   2.619  -7.305
   44   2HA   GLY   7          HA2       GLY   7  -5.600   2.249  -6.233
   45    H    LYS   8           H        LYS   8  -2.688   0.589  -7.527
   46    HA   LYS   8           HA       LYS   8  -1.773  -0.065  -4.775
   47   1HB   LYS   8          HB1       LYS   8  -2.820  -2.088  -5.420
   48   2HB   LYS   8          HB2       LYS   8  -2.240  -1.968  -7.080
   49   1HG   LYS   8          HG1       LYS   8  -1.060  -3.711  -5.902
   50   2HG   LYS   8          HG2       LYS   8   0.058  -2.437  -6.381
   51   1HD   LYS   8          HD1       LYS   8   0.000  -1.536  -4.041
   52   2HD   LYS   8          HD2       LYS   8  -1.126  -2.832  -3.590
   53   1HE   LYS   8          HE1       LYS   8   0.578  -4.523  -4.161
   54   2HE   LYS   8          HE2       LYS   8   1.681  -3.253  -4.725
   55   1HZ   LYS   8          HZ1       LYS   8   0.696  -3.553  -1.981
   56   2HZ   LYS   8          HZ2       LYS   8   2.200  -3.959  -2.523
   57   3HZ   LYS   8          HZ3       LYS   8   1.725  -2.381  -2.517
   58    H    LEU   9           H        LEU   9   0.190   0.755  -4.543
   59    HA   LEU   9           HA       LEU   9   1.791   1.639  -6.800
   60   1HB   LEU   9          HB1       LEU   9   1.480   2.694  -4.431
   61   2HB   LEU   9          HB2       LEU   9   2.702   1.551  -3.906
   62    HG   LEU   9           HG       LEU   9   2.987   3.623  -6.143
   63   1HD1  LEU   9          HD11      LEU   9   2.836   4.585  -3.854
   64   2HD1  LEU   9          HD12      LEU   9   4.185   3.550  -3.343
   65   3HD1  LEU   9          HD13      LEU   9   4.440   4.811  -4.572
   66   1HD2  LEU   9          HD21      LEU   9   4.999   1.667  -4.953
   67   2HD2  LEU   9          HD22      LEU   9   4.490   1.800  -6.655
   68   3HD2  LEU   9          HD23      LEU   9   5.448   3.087  -5.921
   69    H    THR  10           H        THR  10   2.887   0.113  -7.939
   70    HA   THR  10           HA       THR  10   4.121  -2.231  -6.537
   71    HB   THR  10           HB       THR  10   3.231  -1.884  -9.426
   72    HG1  THR  10           HG1      THR  10   1.740  -3.494  -8.757
   73   1HG2  THR  10          HG21      THR  10   3.763  -4.308  -9.605
   74   2HG2  THR  10          HG22      THR  10   5.220  -3.355  -9.283
   75   3HG2  THR  10          HG23      THR  10   4.454  -4.277  -7.969
   76    H    CYS  11           H        CYS  11   6.268  -1.952  -6.235
   77    HA   CYS  11           HA       CYS  11   7.861  -0.598  -8.323
   78   1HB   CYS  11          HB1       CYS  11   7.165   1.063  -6.569
   79   2HB   CYS  11          HB2       CYS  11   8.047   0.120  -5.366
   80   1HN   NH2  12          HN1       NH2  12   9.951  -1.304  -8.539
   81   2HN   NH2  12          HN2       NH2  12  10.587  -2.674  -7.655
  Start of MODEL   16
    1   1H    ACE   0          H01       ACE   0  10.866   1.056 -10.861
    2   2H    ACE   0          H02       ACE   0  10.045   0.042 -12.067
    3   3H    ACE   0          H03       ACE   0   9.951   1.812 -12.188
    4    H    CYS   1           H        CYS   1   9.200   2.804  -9.935
    5    HA   CYS   1           HA       CYS   1   7.101   1.276  -8.528
    6   1HB   CYS   1          HB1       CYS   1   8.301   4.004  -8.120
    7   2HB   CYS   1          HB2       CYS   1   7.049   3.284  -7.106
    8    H    THR   2           H        THR   2   5.703   0.968 -10.249
    9    HA   THR   2           HA       THR   2   4.375   3.320 -11.468
   10    HB   THR   2           HB       THR   2   3.405   1.533 -12.946
   11    HG1  THR   2           HG1      THR   2   3.771  -0.142 -11.310
   12   1HG2  THR   2          HG21      THR   2   6.456   1.536 -12.791
   13   2HG2  THR   2          HG22      THR   2   5.469   1.086 -14.194
   14   3HG2  THR   2          HG23      THR   2   5.460   2.761 -13.609
   15    H    TRP   3           H        TRP   3   2.296   3.849 -10.997
   16    HA   TRP   3           HA       TRP   3   0.791   2.427  -8.939
   17   1HB   TRP   3          HB1       TRP   3   0.206   4.804 -10.726
   18   2HB   TRP   3          HB2       TRP   3  -0.998   4.078  -9.663
   19    HD1  TRP   3           HD1      TRP   3   1.958   6.394  -9.568
   20    HE1  TRP   3           HE1      TRP   3   2.290   7.298  -7.167
   21    HE3  TRP   3           HE3      TRP   3  -1.321   3.357  -7.076
   22    HZ2  TRP   3           HZ2      TRP   3   1.308   6.740  -4.541
   23    HZ3  TRP   3           HZ3      TRP   3  -1.586   3.554  -4.621
   24    HH2  TRP   3           HH2      TRP   3  -0.264   5.221  -3.345
   25    H    GLU   4           H        GLU   4  -0.598   0.824  -9.266
   26    HA   GLU   4           HA       GLU   4  -1.224  -0.112 -11.986
   27   1HB   GLU   4          HB1       GLU   4  -1.800  -1.247  -9.217
   28   2HB   GLU   4          HB2       GLU   4  -2.171  -2.057 -10.747
   29   1HG   GLU   4          HG1       GLU   4   0.281  -1.911 -11.344
   30   2HG   GLU   4          HG2       GLU   4   0.595  -1.332  -9.699
   31    HA   PRO   5           HA       PRO   5  -5.019   1.970 -12.184
   32   1HB   PRO   5          HB1       PRO   5  -6.734   0.239 -13.491
   33   2HB   PRO   5          HB2       PRO   5  -5.363   1.087 -14.259
   34   1HG   PRO   5          HG1       PRO   5  -5.386  -1.724 -13.131
   35   2HG   PRO   5          HG2       PRO   5  -4.812  -1.195 -14.743
   36   1HD   PRO   5          HD1       PRO   5  -3.065  -1.553 -12.740
   37   2HD   PRO   5          HD2       PRO   5  -2.901  -0.112 -13.783
   38    H    ASP   6           H        ASP   6  -5.217  -1.222 -10.611
   39    HA   ASP   6           HA       ASP   6  -7.798  -0.854  -9.435
   40   1HB   ASP   6          HB1       ASP   6  -7.241  -2.705  -8.034
   41   2HB   ASP   6          HB2       ASP   6  -6.658  -3.042  -9.667
   42    H    GLY   7           H        GLY   7  -4.682   0.562  -8.706
   43   1HA   GLY   7          HA1       GLY   7  -4.585   2.562  -7.504
   44   2HA   GLY   7          HA2       GLY   7  -5.932   2.074  -6.476
   45    H    LYS   8           H        LYS   8  -2.659   0.818  -7.378
   46    HA   LYS   8           HA       LYS   8  -1.766   1.063  -4.619
   47   1HB   LYS   8          HB1       LYS   8  -1.049  -1.241  -4.360
   48   2HB   LYS   8          HB2       LYS   8  -2.810  -1.141  -4.509
   49   1HG   LYS   8          HG1       LYS   8  -2.596  -1.754  -6.932
   50   2HG   LYS   8          HG2       LYS   8  -0.865  -1.994  -6.711
   51   1HD   LYS   8          HD1       LYS   8  -3.055  -3.476  -5.181
   52   2HD   LYS   8          HD2       LYS   8  -2.251  -4.095  -6.625
   53   1HE   LYS   8          HE1       LYS   8  -0.883  -3.486  -3.963
   54   2HE   LYS   8          HE2       LYS   8  -1.309  -5.082  -4.592
   55   1HZ   LYS   8          HZ1       LYS   8   0.151  -4.687  -6.438
   56   2HZ   LYS   8          HZ2       LYS   8   0.585  -3.220  -5.828
   57   3HZ   LYS   8          HZ3       LYS   8   0.959  -4.597  -5.003
   58    H    LEU   9           H        LEU   9   0.440   1.281  -4.471
   59    HA   LEU   9           HA       LEU   9   1.865   1.801  -6.956
   60   1HB   LEU   9          HB1       LEU   9   2.024   3.263  -4.950
   61   2HB   LEU   9          HB2       LEU   9   2.757   1.931  -4.050
   62    HG   LEU   9           HG       LEU   9   4.700   1.951  -5.615
   63   1HD1  LEU   9          HD11      LEU   9   3.156   4.242  -6.903
   64   2HD1  LEU   9          HD12      LEU   9   4.891   4.009  -7.131
   65   3HD1  LEU   9          HD13      LEU   9   3.763   2.770  -7.688
   66   1HD2  LEU   9          HD21      LEU   9   4.713   3.310  -3.547
   67   2HD2  LEU   9          HD22      LEU   9   5.644   4.084  -4.841
   68   3HD2  LEU   9          HD23      LEU   9   4.018   4.679  -4.441
   69    H    THR  10           H        THR  10   3.441   0.470  -7.855
   70    HA   THR  10           HA       THR  10   4.267  -1.991  -6.383
   71    HB   THR  10           HB       THR  10   3.163  -1.875  -9.221
   72    HG1  THR  10           HG1      THR  10   2.162  -2.819  -6.749
   73   1HG2  THR  10          HG21      THR  10   3.317  -4.351  -9.080
   74   2HG2  THR  10          HG22      THR  10   4.920  -3.605  -8.981
   75   3HG2  THR  10          HG23      THR  10   4.132  -4.215  -7.508
   76    H    CYS  11           H        CYS  11   6.380  -1.899  -6.229
   77    HA   CYS  11           HA       CYS  11   8.081  -0.533  -8.253
   78   1HB   CYS  11          HB1       CYS  11   8.600  -1.474  -5.438
   79   2HB   CYS  11          HB2       CYS  11   9.782  -0.684  -6.482
   80   1HN   NH2  12          HN1       NH2  12   8.121  -2.040  -9.909
   81   2HN   NH2  12          HN2       NH2  12   8.885  -3.609  -9.720
  Start of MODEL   17
    1   1H    ACE   0          H01       ACE   0   9.847   1.361 -12.217
    2   2H    ACE   0          H02       ACE   0  10.742   0.619 -10.869
    3   3H    ACE   0          H03       ACE   0   9.823  -0.402 -11.996
    4    H    CYS   1           H        CYS   1   9.230   2.524 -10.010
    5    HA   CYS   1           HA       CYS   1   7.037   1.259  -8.485
    6   1HB   CYS   1          HB1       CYS   1   8.522   3.867  -8.262
    7   2HB   CYS   1          HB2       CYS   1   7.189   3.393  -7.215
    8    H    THR   2           H        THR   2   5.522   0.991 -10.105
    9    HA   THR   2           HA       THR   2   4.387   3.432 -11.381
   10    HB   THR   2           HB       THR   2   3.441   1.768 -12.987
   11    HG1  THR   2           HG1      THR   2   3.500  -0.061 -11.652
   12   1HG2  THR   2          HG21      THR   2   6.476   1.611 -12.681
   13   2HG2  THR   2          HG22      THR   2   5.540   1.296 -14.153
   14   3HG2  THR   2          HG23      THR   2   5.585   2.932 -13.468
   15    H    TRP   3           H        TRP   3   2.292   3.976 -11.064
   16    HA   TRP   3           HA       TRP   3   0.675   2.656  -9.040
   17   1HB   TRP   3          HB1       TRP   3   0.202   4.925 -11.000
   18   2HB   TRP   3          HB2       TRP   3  -1.080   4.256  -9.993
   19    HD1  TRP   3           HD1      TRP   3   1.523   6.845  -9.872
   20    HE1  TRP   3           HE1      TRP   3   1.736   7.814  -7.482
   21    HE3  TRP   3           HE3      TRP   3  -1.146   3.312  -7.303
   22    HZ2  TRP   3           HZ2      TRP   3   0.877   7.138  -4.841
   23    HZ3  TRP   3           HZ3      TRP   3  -1.364   3.461  -4.844
   24    HH2  TRP   3           HH2      TRP   3  -0.350   5.360  -3.604
   25    H    GLU   4           H        GLU   4  -0.541   0.925  -9.358
   26    HA   GLU   4           HA       GLU   4  -1.235   0.002 -12.071
   27   1HB   GLU   4          HB1       GLU   4  -1.752  -1.233  -9.331
   28   2HB   GLU   4          HB2       GLU   4  -1.960  -2.034 -10.893
   29   1HG   GLU   4          HG1       GLU   4   0.645  -1.115  -9.628
   30   2HG   GLU   4          HG2       GLU   4   0.115  -2.775  -9.924
   31    HA   PRO   5           HA       PRO   5  -5.076   1.971 -12.110
   32   1HB   PRO   5          HB1       PRO   5  -6.798   0.212 -13.371
   33   2HB   PRO   5          HB2       PRO   5  -5.473   1.097 -14.179
   34   1HG   PRO   5          HG1       PRO   5  -5.396  -1.724 -13.076
   35   2HG   PRO   5          HG2       PRO   5  -4.890  -1.169 -14.701
   36   1HD   PRO   5          HD1       PRO   5  -3.069  -1.507 -12.762
   37   2HD   PRO   5          HD2       PRO   5  -2.969  -0.055 -13.799
   38    H    ASP   6           H        ASP   6  -5.148  -1.237 -10.578
   39    HA   ASP   6           HA       ASP   6  -7.662  -0.998  -9.255
   40   1HB   ASP   6          HB1       ASP   6  -6.815  -2.760  -7.800
   41   2HB   ASP   6          HB2       ASP   6  -6.462  -3.116  -9.494
   42    H    GLY   7           H        GLY   7  -4.584   0.582  -8.682
   43   1HA   GLY   7          HA1       GLY   7  -4.400   2.515  -7.368
   44   2HA   GLY   7          HA2       GLY   7  -5.697   1.970  -6.300
   45    H    LYS   8           H        LYS   8  -2.524   0.747  -7.503
   46    HA   LYS   8           HA       LYS   8  -1.560   0.408  -4.732
   47   1HB   LYS   8          HB1       LYS   8  -2.546  -1.754  -5.221
   48   2HB   LYS   8          HB2       LYS   8  -1.759  -1.809  -6.805
   49   1HG   LYS   8          HG1       LYS   8  -0.642  -3.276  -5.227
   50   2HG   LYS   8          HG2       LYS   8   0.443  -1.992  -5.762
   51   1HD   LYS   8          HD1       LYS   8   0.108  -0.785  -3.624
   52   2HD   LYS   8          HD2       LYS   8  -1.097  -1.985  -3.127
   53   1HE   LYS   8          HE1       LYS   8   1.074  -2.397  -2.055
   54   2HE   LYS   8          HE2       LYS   8   0.638  -3.743  -3.123
   55   1HZ   LYS   8          HZ1       LYS   8   2.476  -1.555  -3.823
   56   2HZ   LYS   8          HZ2       LYS   8   2.926  -3.068  -3.342
   57   3HZ   LYS   8          HZ3       LYS   8   2.112  -2.861  -4.758
   58    H    LEU   9           H        LEU   9   0.404   1.297  -4.623
   59    HA   LEU   9           HA       LEU   9   1.879   1.995  -7.027
   60   1HB   LEU   9          HB1       LEU   9   1.609   3.210  -4.640
   61   2HB   LEU   9          HB2       LEU   9   3.076   2.318  -4.281
   62    HG   LEU   9           HG       LEU   9   2.597   4.262  -6.584
   63   1HD1  LEU   9          HD11      LEU   9   2.889   5.278  -4.323
   64   2HD1  LEU   9          HD12      LEU   9   4.441   4.434  -4.161
   65   3HD1  LEU   9          HD13      LEU   9   4.227   5.672  -5.418
   66   1HD2  LEU   9          HD21      LEU   9   5.111   2.692  -5.904
   67   2HD2  LEU   9          HD22      LEU   9   4.129   2.528  -7.381
   68   3HD2  LEU   9          HD23      LEU   9   4.995   4.035  -7.072
   69    H    THR  10           H        THR  10   2.705   0.180  -8.029
   70    HA   THR  10           HA       THR  10   3.919  -1.993  -6.405
   71    HB   THR  10           HB       THR  10   3.052  -1.869  -9.315
   72    HG1  THR  10           HG1      THR  10   1.369  -1.832  -7.771
   73   1HG2  THR  10          HG21      THR  10   3.304  -4.340  -9.214
   74   2HG2  THR  10          HG22      THR  10   4.863  -3.526  -9.008
   75   3HG2  THR  10          HG23      THR  10   4.020  -4.201  -7.595
   76    H    CYS  11           H        CYS  11   6.046  -1.877  -6.103
   77    HA   CYS  11           HA       CYS  11   7.880  -0.598  -8.081
   78   1HB   CYS  11          HB1       CYS  11   8.206  -1.417  -5.199
   79   2HB   CYS  11          HB2       CYS  11   9.505  -0.798  -6.217
   80   1HN   NH2  12          HN1       NH2  12   7.900  -2.177  -9.676
   81   2HN   NH2  12          HN2       NH2  12   8.607  -3.759  -9.400
  Start of MODEL   18
    1   1H    ACE   0          H01       ACE   0  11.792   1.641 -10.281
    2   2H    ACE   0          H02       ACE   0  11.368   0.387 -11.465
    3   3H    ACE   0          H03       ACE   0  11.127   2.102 -11.869
    4    H    CYS   1           H        CYS   1   9.775   3.264  -9.979
    5    HA   CYS   1           HA       CYS   1   7.646   1.553  -8.884
    6   1HB   CYS   1          HB1       CYS   1   8.229   4.507  -8.516
    7   2HB   CYS   1          HB2       CYS   1   6.961   3.586  -7.713
    8    H    THR   2           H        THR   2   5.599   1.506  -9.440
    9    HA   THR   2           HA       THR   2   4.508   3.322 -11.509
   10    HB   THR   2           HB       THR   2   3.611   1.401 -12.737
   11    HG1  THR   2           HG1      THR   2   5.020  -0.117 -10.804
   12   1HG2  THR   2          HG21      THR   2   6.615   1.004 -12.399
   13   2HG2  THR   2          HG22      THR   2   5.612   0.547 -13.784
   14   3HG2  THR   2          HG23      THR   2   5.860   2.263 -13.405
   15    H    TRP   3           H        TRP   3   2.118   3.000 -11.667
   16    HA   TRP   3           HA       TRP   3   0.863   2.108  -9.098
   17   1HB   TRP   3          HB1       TRP   3   0.209   4.442 -10.926
   18   2HB   TRP   3          HB2       TRP   3  -0.929   3.771  -9.759
   19    HD1  TRP   3           HD1      TRP   3   2.034   6.068  -9.959
   20    HE1  TRP   3           HE1      TRP   3   2.465   7.124  -7.637
   21    HE3  TRP   3           HE3      TRP   3  -1.044   3.122  -7.123
   22    HZ2  TRP   3           HZ2      TRP   3   1.558   6.769  -4.949
   23    HZ3  TRP   3           HZ3      TRP   3  -1.179   3.459  -4.676
   24    HH2  TRP   3           HH2      TRP   3   0.055   5.320  -3.589
   25    H    GLU   4           H        GLU   4  -0.707   0.616  -9.318
   26    HA   GLU   4           HA       GLU   4  -1.478  -0.338 -12.003
   27   1HB   GLU   4          HB1       GLU   4  -2.113  -1.330  -9.196
   28   2HB   GLU   4          HB2       GLU   4  -2.610  -2.128 -10.695
   29   1HG   GLU   4          HG1       GLU   4  -0.215  -2.350 -11.359
   30   2HG   GLU   4          HG2       GLU   4   0.260  -1.683  -9.790
   31    HA   PRO   5           HA       PRO   5  -5.091   2.097 -12.149
   32   1HB   PRO   5          HB1       PRO   5  -6.987   0.490 -13.358
   33   2HB   PRO   5          HB2       PRO   5  -5.578   1.202 -14.192
   34   1HG   PRO   5          HG1       PRO   5  -5.798  -1.573 -12.998
   35   2HG   PRO   5          HG2       PRO   5  -5.239  -1.128 -14.639
   36   1HD   PRO   5          HD1       PRO   5  -3.460  -1.594 -12.688
   37   2HD   PRO   5          HD2       PRO   5  -3.210  -0.196 -13.771
   38    H    ASP   6           H        ASP   6  -5.499  -1.048 -10.524
   39    HA   ASP   6           HA       ASP   6  -7.975  -0.467  -9.221
   40   1HB   ASP   6          HB1       ASP   6  -7.411  -2.311  -7.760
   41   2HB   ASP   6          HB2       ASP   6  -7.042  -2.732  -9.436
   42    H    GLY   7           H        GLY   7  -4.751   0.768  -8.700
   43   1HA   GLY   7          HA1       GLY   7  -4.294   2.636  -7.373
   44   2HA   GLY   7          HA2       GLY   7  -5.656   2.273  -6.307
   45    H    LYS   8           H        LYS   8  -2.687   0.627  -7.509
   46    HA   LYS   8           HA       LYS   8  -1.811   0.103  -4.725
   47   1HB   LYS   8          HB1       LYS   8  -2.928  -1.930  -5.307
   48   2HB   LYS   8          HB2       LYS   8  -2.207  -1.952  -6.918
   49   1HG   LYS   8          HG1       LYS   8  -1.174  -3.611  -5.483
   50   2HG   LYS   8          HG2       LYS   8   0.016  -2.405  -5.968
   51   1HD   LYS   8          HD1       LYS   8  -0.196  -1.299  -3.746
   52   2HD   LYS   8          HD2       LYS   8  -1.442  -2.478  -3.282
   53   1HE   LYS   8          HE1       LYS   8   0.205  -4.310  -3.518
   54   2HE   LYS   8          HE2       LYS   8   1.438  -3.149  -4.051
   55   1HZ   LYS   8          HZ1       LYS   8   0.123  -3.158  -1.430
   56   2HZ   LYS   8          HZ2       LYS   8   1.655  -3.678  -1.750
   57   3HZ   LYS   8          HZ3       LYS   8   1.271  -2.085  -1.930
   58    H    LEU   9           H        LEU   9   0.141   0.937  -4.530
   59    HA   LEU   9           HA       LEU   9   1.786   1.699  -6.765
   60   1HB   LEU   9          HB1       LEU   9   1.539   2.713  -4.362
   61   2HB   LEU   9          HB2       LEU   9   2.733   1.519  -3.886
   62    HG   LEU   9           HG       LEU   9   3.060   3.618  -6.092
   63   1HD1  LEU   9          HD11      LEU   9   2.921   4.571  -3.800
   64   2HD1  LEU   9          HD12      LEU   9   4.244   3.503  -3.289
   65   3HD1  LEU   9          HD13      LEU   9   4.533   4.764  -4.510
   66   1HD2  LEU   9          HD21      LEU   9   5.024   1.611  -4.905
   67   2HD2  LEU   9          HD22      LEU   9   4.531   1.770  -6.609
   68   3HD2  LEU   9          HD23      LEU   9   5.510   3.029  -5.858
   69    H    THR  10           H        THR  10   2.974   0.255  -7.898
   70    HA   THR  10           HA       THR  10   4.068  -2.201  -6.573
   71    HB   THR  10           HB       THR  10   3.129  -1.782  -9.440
   72    HG1  THR  10           HG1      THR  10   1.469  -2.018  -7.892
   73   1HG2  THR  10          HG21      THR  10   3.521  -4.226  -9.645
   74   2HG2  THR  10          HG22      THR  10   5.036  -3.359  -9.340
   75   3HG2  THR  10          HG23      THR  10   4.240  -4.249  -8.021
   76    H    CYS  11           H        CYS  11   6.234  -2.012  -6.328
   77    HA   CYS  11           HA       CYS  11   7.816  -0.645  -8.420
   78   1HB   CYS  11          HB1       CYS  11   7.200   0.980  -6.606
   79   2HB   CYS  11          HB2       CYS  11   8.075  -0.022  -5.446
   80   1HN   NH2  12          HN1       NH2  12   9.880  -1.395  -8.708
   81   2HN   NH2  12          HN2       NH2  12  10.505  -2.803  -7.877
  Start of MODEL   19
    1   1H    ACE   0          H01       ACE   0  10.875   1.137 -10.435
    2   2H    ACE   0          H02       ACE   0  10.204   0.013 -11.637
    3   3H    ACE   0          H03       ACE   0  10.017   1.766 -11.862
    4    H    CYS   1           H        CYS   1   9.053   2.822  -9.724
    5    HA   CYS   1           HA       CYS   1   6.917   1.261  -8.410
    6   1HB   CYS   1          HB1       CYS   1   7.958   4.063  -8.053
    7   2HB   CYS   1          HB2       CYS   1   6.654   3.337  -7.113
    8    H    THR   2           H        THR   2   5.507   0.818 -10.056
    9    HA   THR   2           HA       THR   2   4.338   3.039 -11.631
   10    HB   THR   2           HB       THR   2   3.373   1.141 -12.935
   11    HG1  THR   2           HG1      THR   2   3.370  -0.422 -11.303
   12   1HG2  THR   2          HG21      THR   2   6.400   0.975 -12.560
   13   2HG2  THR   2          HG22      THR   2   5.473   0.424 -13.968
   14   3HG2  THR   2          HG23      THR   2   5.548   2.154 -13.582
   15    H    TRP   3           H        TRP   3   2.366   3.848 -11.138
   16    HA   TRP   3           HA       TRP   3   0.666   2.655  -9.089
   17   1HB   TRP   3          HB1       TRP   3   0.463   5.052 -10.916
   18   2HB   TRP   3          HB2       TRP   3  -0.960   4.426 -10.087
   19    HD1  TRP   3           HD1      TRP   3   1.771   6.788  -9.505
   20    HE1  TRP   3           HE1      TRP   3   1.852   7.509  -7.022
   21    HE3  TRP   3           HE3      TRP   3  -1.326   3.235  -7.505
   22    HZ2  TRP   3           HZ2      TRP   3   0.751   6.644  -4.529
   23    HZ3  TRP   3           HZ3      TRP   3  -1.775   3.200  -5.069
   24    HH2  TRP   3           HH2      TRP   3  -0.725   4.877  -3.574
   25    H    GLU   4           H        GLU   4  -0.595   0.982  -9.429
   26    HA   GLU   4           HA       GLU   4  -1.356   0.128 -12.137
   27   1HB   GLU   4          HB1       GLU   4  -1.883  -1.118  -9.399
   28   2HB   GLU   4          HB2       GLU   4  -2.112  -1.904 -10.967
   29   1HG   GLU   4          HG1       GLU   4   0.528  -1.059  -9.715
   30   2HG   GLU   4          HG2       GLU   4  -0.064  -2.698  -9.994
   31    HA   PRO   5           HA       PRO   5  -5.245   2.077 -12.076
   32   1HB   PRO   5          HB1       PRO   5  -6.962   0.301 -13.316
   33   2HB   PRO   5          HB2       PRO   5  -5.678   1.221 -14.149
   34   1HG   PRO   5          HG1       PRO   5  -5.515  -1.611 -13.087
   35   2HG   PRO   5          HG2       PRO   5  -5.066  -1.025 -14.717
   36   1HD   PRO   5          HD1       PRO   5  -3.186  -1.353 -12.833
   37   2HD   PRO   5          HD2       PRO   5  -3.141   0.110 -13.855
   38    H    ASP   6           H        ASP   6  -5.209  -1.172 -10.620
   39    HA   ASP   6           HA       ASP   6  -7.669  -0.993  -9.189
   40   1HB   ASP   6          HB1       ASP   6  -6.729  -2.775  -7.798
   41   2HB   ASP   6          HB2       ASP   6  -6.496  -3.097  -9.519
   42    H    GLY   7           H        GLY   7  -4.603   0.633  -8.711
   43   1HA   GLY   7          HA1       GLY   7  -4.377   2.523  -7.363
   44   2HA   GLY   7          HA2       GLY   7  -5.662   1.970  -6.285
   45    H    LYS   8           H        LYS   8  -2.500   0.751  -7.530
   46    HA   LYS   8           HA       LYS   8  -1.484   0.467  -4.773
   47   1HB   LYS   8          HB1       LYS   8  -2.532  -1.713  -5.330
   48   2HB   LYS   8          HB2       LYS   8  -1.518  -1.826  -6.782
   49   1HG   LYS   8          HG1       LYS   8   0.519  -1.805  -5.326
   50   2HG   LYS   8          HG2       LYS   8  -0.527  -1.683  -3.896
   51   1HD   LYS   8          HD1       LYS   8  -1.580  -3.856  -4.498
   52   2HD   LYS   8          HD2       LYS   8  -0.523  -3.966  -5.922
   53   1HE   LYS   8          HE1       LYS   8   1.473  -3.941  -4.426
   54   2HE   LYS   8          HE2       LYS   8   0.401  -3.864  -3.013
   55   1HZ   LYS   8          HZ1       LYS   8   0.484  -6.035  -4.986
   56   2HZ   LYS   8          HZ2       LYS   8   1.120  -6.081  -3.465
   57   3HZ   LYS   8          HZ3       LYS   8  -0.512  -5.965  -3.673
   58    H    LEU   9           H        LEU   9   0.577   1.166  -4.691
   59    HA   LEU   9           HA       LEU   9   1.976   1.863  -7.172
   60   1HB   LEU   9          HB1       LEU   9   1.832   3.442  -5.286
   61   2HB   LEU   9          HB2       LEU   9   2.686   2.302  -4.247
   62    HG   LEU   9           HG       LEU   9   4.693   2.480  -5.715
   63   1HD1  LEU   9          HD11      LEU   9   2.909   4.391  -7.277
   64   2HD1  LEU   9          HD12      LEU   9   4.670   4.432  -7.397
   65   3HD1  LEU   9          HD13      LEU   9   3.792   2.978  -7.889
   66   1HD2  LEU   9          HD21      LEU   9   4.399   3.993  -3.777
   67   2HD2  LEU   9          HD22      LEU   9   5.287   4.783  -5.091
   68   3HD2  LEU   9          HD23      LEU   9   3.574   5.172  -4.821
   69    H    THR  10           H        THR  10   2.828   0.009  -8.116
   70    HA   THR  10           HA       THR  10   4.052  -2.087  -6.405
   71    HB   THR  10           HB       THR  10   4.011  -3.383  -8.533
   72    HG1  THR  10           HG1      THR  10   3.959  -1.491  -9.897
   73   1HG2  THR  10          HG21      THR  10   1.318  -2.231  -7.678
   74   2HG2  THR  10          HG22      THR  10   1.593  -3.765  -8.531
   75   3HG2  THR  10          HG23      THR  10   2.181  -3.559  -6.872
   76    H    CYS  11           H        CYS  11   6.143  -1.801  -5.988
   77    HA   CYS  11           HA       CYS  11   7.986  -0.462  -7.904
   78   1HB   CYS  11          HB1       CYS  11   8.224  -1.215  -4.994
   79   2HB   CYS  11          HB2       CYS  11   9.487  -0.434  -5.945
   80   1HN   NH2  12          HN1       NH2  12   8.287  -2.062  -9.449
   81   2HN   NH2  12          HN2       NH2  12   9.117  -3.564  -9.081
  Start of MODEL   20
    1   1H    ACE   0          H01       ACE   0  10.138   0.158 -11.739
    2   2H    ACE   0          H02       ACE   0   9.924   1.914 -11.900
    3   3H    ACE   0          H03       ACE   0  10.827   1.250 -10.518
    4    H    CYS   1           H        CYS   1   9.005   2.886  -9.701
    5    HA   CYS   1           HA       CYS   1   6.918   1.254  -8.396
    6   1HB   CYS   1          HB1       CYS   1   7.947   4.047  -7.955
    7   2HB   CYS   1          HB2       CYS   1   6.661   3.282  -7.020
    8    H    THR   2           H        THR   2   5.478   0.859 -10.039
    9    HA   THR   2           HA       THR   2   4.245   3.138 -11.479
   10    HB   THR   2           HB       THR   2   3.298   1.264 -12.863
   11    HG1  THR   2           HG1      THR   2   3.561  -0.371 -11.233
   12   1HG2  THR   2          HG21      THR   2   5.406   0.766 -14.021
   13   2HG2  THR   2          HG22      THR   2   5.357   2.473 -13.541
   14   3HG2  THR   2          HG23      THR   2   6.342   1.316 -12.618
   15    H    TRP   3           H        TRP   3   2.291   3.873 -10.914
   16    HA   TRP   3           HA       TRP   3   0.584   2.561  -8.958
   17   1HB   TRP   3          HB1       TRP   3   0.311   4.990 -10.748
   18   2HB   TRP   3          HB2       TRP   3  -1.058   4.334  -9.855
   19    HD1  TRP   3           HD1      TRP   3   1.688   6.723  -9.401
   20    HE1  TRP   3           HE1      TRP   3   1.852   7.468  -6.929
   21    HE3  TRP   3           HE3      TRP   3  -1.333   3.189  -7.267
   22    HZ2  TRP   3           HZ2      TRP   3   0.843   6.620  -4.391
   23    HZ3  TRP   3           HZ3      TRP   3  -1.693   3.168  -4.814
   24    HH2  TRP   3           HH2      TRP   3  -0.588   4.853  -3.370
   25    H    GLU   4           H        GLU   4  -0.716   0.899  -9.390
   26    HA   GLU   4           HA       GLU   4  -1.307   0.143 -12.159
   27   1HB   GLU   4          HB1       GLU   4  -2.011  -1.193  -9.512
   28   2HB   GLU   4          HB2       GLU   4  -2.182  -1.918 -11.118
   29   1HG   GLU   4          HG1       GLU   4   0.410  -1.144  -9.727
   30   2HG   GLU   4          HG2       GLU   4  -0.184  -2.770 -10.068
   31    HA   PRO   5           HA       PRO   5  -5.387   1.773 -12.486
   32   1HB   PRO   5          HB1       PRO   5  -6.341  -1.067 -12.942
   33   2HB   PRO   5          HB2       PRO   5  -6.789   0.416 -13.835
   34   1HG   PRO   5          HG1       PRO   5  -4.926  -1.241 -14.872
   35   2HG   PRO   5          HG2       PRO   5  -4.608   0.521 -14.851
   36   1HD   PRO   5          HD1       PRO   5  -3.588  -1.581 -12.931
   37   2HD   PRO   5          HD2       PRO   5  -2.710  -0.245 -13.734
   38    H    ASP   6           H        ASP   6  -5.288  -1.257 -10.573
   39    HA   ASP   6           HA       ASP   6  -7.667  -0.848  -9.077
   40   1HB   ASP   6          HB1       ASP   6  -6.764  -2.599  -7.613
   41   2HB   ASP   6          HB2       ASP   6  -6.615  -3.023  -9.322
   42    H    GLY   7           H        GLY   7  -4.560   0.713  -8.798
   43   1HA   GLY   7          HA1       GLY   7  -4.156   2.602  -7.519
   44   2HA   GLY   7          HA2       GLY   7  -5.485   2.205  -6.424
   45    H    LYS   8           H        LYS   8  -2.424   0.686  -7.573
   46    HA   LYS   8           HA       LYS   8  -1.460   0.451  -4.780
   47   1HB   LYS   8          HB1       LYS   8  -2.519  -1.709  -5.350
   48   2HB   LYS   8          HB2       LYS   8  -1.495  -1.836  -6.794
   49   1HG   LYS   8          HG1       LYS   8   0.530  -1.847  -5.317
   50   2HG   LYS   8          HG2       LYS   8  -0.530  -1.718  -3.898
   51   1HD   LYS   8          HD1       LYS   8  -1.605  -3.873  -4.520
   52   2HD   LYS   8          HD2       LYS   8  -0.543  -3.989  -5.939
   53   1HE   LYS   8          HE1       LYS   8   1.446  -4.007  -4.436
   54   2HE   LYS   8          HE2       LYS   8   0.371  -3.917  -3.026
   55   1HZ   LYS   8          HZ1       LYS   8   0.422  -6.081  -5.007
   56   2HZ   LYS   8          HZ2       LYS   8   1.053  -6.145  -3.485
   57   3HZ   LYS   8          HZ3       LYS   8  -0.576  -5.999  -3.697
   58    H    LEU   9           H        LEU   9   0.579   1.183  -4.660
   59    HA   LEU   9           HA       LEU   9   2.028   1.901  -7.087
   60   1HB   LEU   9          HB1       LEU   9   1.884   3.406  -5.136
   61   2HB   LEU   9          HB2       LEU   9   2.733   2.220  -4.146
   62    HG   LEU   9           HG       LEU   9   4.736   2.443  -5.623
   63   1HD1  LEU   9          HD11      LEU   9   2.964   4.457  -7.067
   64   2HD1  LEU   9          HD12      LEU   9   4.723   4.472  -7.207
   65   3HD1  LEU   9          HD13      LEU   9   3.811   3.063  -7.765
   66   1HD2  LEU   9          HD21      LEU   9   4.474   3.857  -3.609
   67   2HD2  LEU   9          HD22      LEU   9   5.357   4.707  -4.889
   68   3HD2  LEU   9          HD23      LEU   9   3.650   5.095  -4.583
   69    H    THR  10           H        THR  10   2.848   0.083  -8.084
   70    HA   THR  10           HA       THR  10   4.048  -2.097  -6.463
   71    HB   THR  10           HB       THR  10   3.933  -3.351  -8.598
   72    HG1  THR  10           HG1      THR  10   2.592  -1.016  -9.503
   73   1HG2  THR  10          HG21      THR  10   1.514  -3.680  -8.557
   74   2HG2  THR  10          HG22      THR  10   2.135  -3.500  -6.908
   75   3HG2  THR  10          HG23      THR  10   1.284  -2.149  -7.686
   76    H    CYS  11           H        CYS  11   6.143  -1.863  -6.058
   77    HA   CYS  11           HA       CYS  11   7.986  -0.493  -7.956
   78   1HB   CYS  11          HB1       CYS  11   8.247  -1.329  -5.070
   79   2HB   CYS  11          HB2       CYS  11   9.504  -0.528  -6.013
   80   1HN   NH2  12          HN1       NH2  12   8.184  -2.087  -9.544
   81   2HN   NH2  12          HN2       NH2  12   9.025  -3.595  -9.228
  Start of MODEL   21
    1   1H    ACE   0          1H0       ACE   0  11.562   0.879 -11.369
    2   2H    ACE   0          2H0       ACE   0  10.879   2.334 -12.127
    3   3H    ACE   0          3H0       ACE   0  11.711   2.451 -10.556
    4    H    CYS   1           H        CYS   1   9.382   3.581 -10.433
    5    HA   CYS   1           HA       CYS   1   7.580   1.696  -8.991
    6   1HB   CYS   1          1HB       CYS   1   7.944   4.705  -8.840
    7   2HB   CYS   1          2HB       CYS   1   6.675   3.806  -8.025
    8    H    THR   2           H        THR   2   5.580   1.314  -9.621
    9    HA   THR   2           HA       THR   2   4.298   2.975 -11.725
   10    HB   THR   2           HB       THR   2   3.570   0.829 -12.796
   11    HG1  THR   2           HG1      THR   2   4.267  -0.402 -10.838
   12   1HG2  THR   2          1HG2      THR   2   6.598   1.211 -12.796
   13   2HG2  THR   2          2HG2      THR   2   5.619   0.435 -14.052
   14   3HG2  THR   2          3HG2      THR   2   5.444   2.174 -13.748
   15    H    TRP   3           H        TRP   3   2.297   3.498 -11.100
   16    HA   TRP   3           HA       TRP   3   0.912   2.037  -8.946
   17   1HB   TRP   3          1HB       TRP   3   0.320   4.523 -10.567
   18   2HB   TRP   3          2HB       TRP   3  -0.920   3.720  -9.610
   19    HD1  TRP   3           HD1      TRP   3   2.120   5.921  -9.195
   20    HE1  TRP   3           HE1      TRP   3   2.273   6.706  -6.733
   21    HE3  TRP   3           HE3      TRP   3  -1.471   2.912  -7.139
   22    HZ2  TRP   3           HZ2      TRP   3   1.007   6.111  -4.239
   23    HZ3  TRP   3           HZ3      TRP   3  -1.965   3.033  -4.713
   24    HH2  TRP   3           HH2      TRP   3  -0.740   4.628  -3.260
   25    H    GLU   4           H        GLU   4  -0.645   0.577  -9.248
   26    HA   GLU   4           HA       GLU   4  -1.379  -0.305 -11.958
   27   1HB   GLU   4          1HB       GLU   4  -1.994  -1.374  -9.180
   28   2HB   GLU   4          2HB       GLU   4  -2.470  -2.166 -10.685
   29   1HG   GLU   4          1HG       GLU   4  -0.098  -2.375 -11.354
   30   2HG   GLU   4          2HG       GLU   4   0.413  -1.600  -9.847
   31    HA   PRO   5           HA       PRO   5  -4.881   2.195 -12.168
   32   1HB   PRO   5          1HB       PRO   5  -6.820   0.673 -13.427
   33   2HB   PRO   5          2HB       PRO   5  -5.356   1.323 -14.216
   34   1HG   PRO   5          1HG       PRO   5  -5.733  -1.438 -13.027
   35   2HG   PRO   5          2HG       PRO   5  -5.106  -1.022 -14.651
   36   1HD   PRO   5          1HD       PRO   5  -3.408  -1.559 -12.647
   37   2HD   PRO   5          2HD       PRO   5  -3.066  -0.171 -13.720
   38    H    ASP   6           H        ASP   6  -5.527  -0.884 -10.499
   39    HA   ASP   6           HA       ASP   6  -8.050  -0.174  -9.357
   40   1HB   ASP   6          1HB       ASP   6  -7.619  -2.026  -7.847
   41   2HB   ASP   6          2HB       ASP   6  -7.191  -2.482  -9.502
   42    H    GLY   7           H        GLY   7  -4.736   0.732  -8.604
   43   1HA   GLY   7          1HA       GLY   7  -4.265   2.664  -7.288
   44   2HA   GLY   7          2HA       GLY   7  -5.631   2.306  -6.223
   45    H    LYS   8           H        LYS   8  -2.754   0.598  -7.526
   46    HA   LYS   8           HA       LYS   8  -1.876  -0.162  -4.786
   47   1HB   LYS   8          1HB       LYS   8  -3.024  -2.097  -5.388
   48   2HB   LYS   8          2HB       LYS   8  -2.601  -1.962  -7.090
   49   1HG   LYS   8          1HG       LYS   8  -1.478  -3.839  -6.044
   50   2HG   LYS   8          2HG       LYS   8  -0.335  -2.669  -6.695
   51   1HD   LYS   8          1HD       LYS   8   0.028  -1.766  -4.393
   52   2HD   LYS   8          2HD       LYS   8  -1.105  -2.965  -3.748
   53   1HE   LYS   8          1HE       LYS   8   0.346  -4.779  -4.299
   54   2HE   LYS   8          2HE       LYS   8   1.284  -3.801  -5.439
   55   1HZ   LYS   8          1HZ       LYS   8   1.286  -3.394  -2.546
   56   2HZ   LYS   8          2HZ       LYS   8   2.465  -4.144  -3.424
   57   3HZ   LYS   8          3HZ       LYS   8   2.150  -2.545  -3.672
   58    H    LEU   9           H        LEU   9   0.034   0.817  -4.598
   59    HA   LEU   9           HA       LEU   9   1.747   1.432  -6.837
   60   1HB   LEU   9          1HB       LEU   9   1.682   2.848  -4.870
   61   2HB   LEU   9          2HB       LEU   9   2.173   1.507  -3.831
   62    HG   LEU   9           HG       LEU   9   4.382   1.426  -4.922
   63   1HD1  LEU   9          1HD1      LEU   9   3.334   3.742  -6.611
   64   2HD1  LEU   9          2HD1      LEU   9   5.039   3.272  -6.479
   65   3HD1  LEU   9          3HD1      LEU   9   3.880   2.159  -7.207
   66   1HD2  LEU   9          1HD2      LEU   9   4.009   2.910  -2.981
   67   2HD2  LEU   9          2HD2      LEU   9   5.228   3.573  -4.085
   68   3HD2  LEU   9          3HD2      LEU   9   3.582   4.242  -4.078
   69    H    THR  10           H        THR  10   3.074   0.029  -7.817
   70    HA   THR  10           HA       THR  10   4.314  -2.229  -6.300
   71    HB   THR  10           HB       THR  10   3.322  -2.166  -9.186
   72    HG1  THR  10           HG1      THR  10   1.862  -3.670  -8.416
   73   1HG2  THR  10          1HG2      THR  10   3.972  -4.565  -9.197
   74   2HG2  THR  10          2HG2      THR  10   5.388  -3.521  -8.984
   75   3HG2  THR  10          3HG2      THR  10   4.697  -4.379  -7.587
   76    H    CYS  11           H        CYS  11   6.485  -1.863  -6.164
   77    HA   CYS  11           HA       CYS  11   7.832  -0.407  -8.359
   78   1HB   CYS  11          1HB       CYS  11   7.101   1.226  -6.612
   79   2HB   CYS  11          2HB       CYS  11   8.065   0.353  -5.418
   80   1HN   NH2  12          1HN       NH2  12   9.940  -0.921  -8.722
   81   2HN   NH2  12          2HN       NH2  12  10.772  -2.202  -7.861