*HEADER   VASOCONSTRICTOR                         16-DEC-91   1EDP    
*COMPND   ENDOTHELIN 1 (ET 1) (NMR, MINIMIZED BEST STRUCTURE)         
*SOURCE   SYNTHETIC                                                   
*AUTHOR   N.H.ANDERSEN,C.CHEN                                         
*REVDAT  1   31-OCT-93 1EDP    0                                      

 
THE CONSTRAINTS USED IN THE FINAL CONFORMER SEARCH PROTOCOL
 
remarks   NOE classification: KEY
remarks   key noe constraints (108 entries)
remarks   distance constraints are XPLOR format
remarks   TABLE OF INTERPROTON DISTANCES
remarks   lst value is equ. value, 2nd value is error on - side
remarks   3rd value is error on + side
set echo=false end
set wrnlev=0 end
assign (resid   10 and  name HN   )(resid   11 and  name HN   ) 2.78 0.29 0.15
assign (resid   11 and  name HN   )(resid   12 and  name HN   ) 2.83 0.15 0.20
assign (resid   12 and  name HN   )(resid   13 and  name HN   ) 2.88 0.18 0.16
assign (resid   13 and  name HN   )(resid   14 and  name HN   ) 2.95 0.20 0.24
assign (resid   14 and  name HN   )(resid   15 and  name HN   ) 2.84 0.18 0.20
assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 3.35 0.25 0.28
assign (resid   12 and  name HA   )(resid   15 and  name HN   ) 3.50 0.25 0.30
assign (resid    9 and  name HA   )(resid   12 and  name HB   ) 2.50 0.12 0.25
assign (resid    9 and  name HA   )(resid   12 and  name HN   ) 3.25 0.40 0.45
assign (resid    6 and  name HA   )(resid    9 and  name HN   ) 4.30 0.75 5.10
assign (resid   14 and  name HN   )(resid   12 and  name HA   ) 4.10 0.60 0.80
assign (resid   11 and  name HN   )(resid    8 and  name HB*  ) 4.20 1.20 3.10
assign (resid   10 and  name HA   )(resid   13 and  name HB*  ) 3.30 0.40 0.35
assign (resid    2 and  name HA   )(resid    5 and  name HB*  ) 3.80 0.50 9.00
assign (resid    3 and  name HA   )(resid    6 and  name HB*  ) 3.80 0.50 9.00
assign (resid    4 and  name HA   )(resid    7 and  name HB*  ) 3.60 0.35 9.00
assign (resid    5 and  name HA   )(resid    8 and  name HB*  ) 3.60 0.35 9.00
assign (resid    6 and  name HA   )(resid    9 and  name HB*  ) 3.80 0.50 6.00
assign (resid    7 and  name HA   )(resid   10 and  name HB*  ) 4.05 0.45 9.00
assign (resid    1 and  name HA   )(resid    2 and  name HN   ) 2.20 0.20 0.36
assign (resid   10 and  name HA   )(resid   13 and  name HN   ) 3.50 0.22 0.25
assign (resid   12 and  name HA   )(resid   12 and  name HB   ) 3.02 0.22 0.08
assign (resid   13 and  name HD*  )(resid   14 and  name HN   ) 2.95 0.25 0.65
assign (resid   12 and  name HA   )(resid   17 and  name HN   ) 3.52 0.29 0.30
assign (resid   12 and  name HA   )(resid   16 and  name HN   ) 4.00 0.38 3.10
assign (resid    8 and  name HB*  )(resid    9 and  name HN   ) 3.60 0.30 3.10
assign (resid    7 and  name HB*  )(resid    8 and  name HN   ) 2.60 0.45 0.40
assign (resid    7 and  name HN   )(resid    8 and  name HN   ) 2.82 0.23 0.34
assign (resid    8 and  name HN   )(resid    9 and  name HN   ) 3.45 0.10 0.95
assign (resid    5 and  name HB*  )(resid    7 and  name HN   ) 3.35 0.30 0.85
remarks   short.tbl
assign (resid    6 and  name HN   )(resid    7 and  name HN   ) 3.15 0.15 0.65
assign (resid   15 and  name HA   )(resid   16 and  name HN   ) 3.45 0.15 0.35
assign (resid    3 and  name HA   )(resid    4 and  name HN   ) 2.75 0.30 0.25
assign (resid   12 and  name HA   )(resid   13 and  name HN   ) 3.55 0.15 0.20
assign (resid    5 and  name HA   )(resid    6 and  name HN   ) 2.60 0.29 0.30
assign (resid   12 and  name HB   )(resid   13 and  name HN   ) 2.85 0.30 0.20
assign (resid    9 and  name HA   )(resid   10 and  name HN   ) 3.40 0.20 0.30
assign (resid    9 and  name HA   )(resid   12 and  name HN   ) 3.50 0.25 0.25
assign (resid   15 and  name HN   )(resid   16 and  name HN   ) 2.80 0.30 0.25
assign (resid   12 and  name HA   )(resid   15 and  name HB*  ) 3.80 0.40 2.55
assign (resid    7 and  name HN   )(resid    6 and  name HB*  ) 3.35 0.28 3.20
assign (resid   16 and  name HA   )(resid   19 and  name HB   ) 3.90 0.60 9.00
assign (resid    5 and  name HN   )(resid    6 and  name HN   ) 3.60 0.20 0.75
assign (resid    9 and  name HN   )(resid   10 and  name HN   ) 2.95 0.28 0.45
assign (resid   13 and  name HA   )(resid   14 and  name HN   ) 3.35 0.35 0.25
assign (resid    9 and  name HA   )(resid   13 and  name HN   ) 4.20 0.55 1.30
assign (resid   14 and  name HN   )(resid   10 and  name HA   ) 3.90 0.35 1.20
assign (resid   15 and  name HN   )(resid   15 and  name HB*  ) 2.68 0.28 0.38
assign (resid   11 and  name HN   )(resid   10 and  name HB*  ) 3.00 0.60 0.50
assign (resid   10 and  name HA   )(resid   13 and  name HD*  ) 3.25 0.35 0.50
assign (resid   17 and  name HN   )(resid   12 and  name HB   ) 4.05 0.65 1.25
assign (resid   11 and  name HA   )(resid   14 and  name HN   ) 3.40 0.25 1.40
assign (resid   11 and  name HA   )(resid   13 and  name HB*  ) 3.80 0.40 5.00
assign (resid    7 and  name HA   )(resid   10 and  name HN   ) 4.00 0.60 3.10
assign (resid    9 and  name HA   )(resid   11 and  name HN   ) 4.00 0.45 4.10
assign (resid   14 and  name HA   )(resid   16 and  name HN   ) 4.00 0.65 3.10
assign (resid   15 and  name HA   )(resid   18 and  name HB*  ) 4.10 0.60 5.10
assign (resid   14 and  name HA   )(resid   17 and  name HN   ) 4.00 0.65 3.10
assign (resid   13 and  name HA   )(resid   16 and  name HN   ) 3.60 0.25 0.28
assign (resid   15 and  name HA   )(resid   18 and  name HN   ) 4.10 0.65 4.10
assign (resid   14 and  name HB*  )(resid   15 and  name HN   ) 3.00 0.70 0.20
assign (resid   13 and  name HB*  )(resid   14 and  name HN   ) 2.80 0.70 0.20
assign (resid   15 and  name HN   )(resid   14 and  name HD*  ) 3.50 0.40 0.75
assign (resid   14 and  name HA   )(resid   15 and  name HN   ) 3.25 0.30 0.33
assign (resid   11 and  name HA   )(resid   12 and  name HN   ) 3.20 0.20 0.27
assign (resid    6 and  name HA   )(resid    7 and  name HN   ) 3.15 0.35 0.30
assign (resid   16 and  name HA   )(resid   17 and  name HN   ) 2.90 0.30 0.25
assign (resid    5 and  name HN   )(resid    3 and  name HB*  ) 3.49 0.25 1.55
assign (resid    3 and  name HB*  )(resid    3 and  name HN   ) 2.80 0.30 0.65
remarks   keyMe.tbl
assign (resid    3 and  name HN   )(resid    6 and  name HD*  ) 3.40 0.30 0.60
assign (resid    6 and  name HA   )(resid   12 and  name HG2* ) 2.75 0.20 0.65
assign (resid    6 and  name HN   )(resid   12 and  name HG2* ) 4.00 0.30 5.10
assign (resid    6 and  name HN   )(resid   12 and  name HG1* ) 3.80 0.35 5.10
assign (resid    9 and  name HA   )(resid   12 and  name HG2* ) 2.75 0.22 0.50
assign (resid    9 and  name HN   )(resid   12 and  name HG1* ) 4.00 0.35 5.00
assign (resid    9 and  name HN   )(resid   12 and  name HG2* ) 4.00 0.35 5.10
assign (resid   12 and  name HN   )(resid   12 and  name HG2* ) 2.65 0.25 0.20
assign (resid   12 and  name HA   )(resid   12 and  name HG1* ) 2.78 0.25 0.65
assign (resid   12 and  name HA   )(resid   12 and  name HG2* ) 2.42 0.25 0.45
assign (resid   16 and  name HN   )(resid   12 and  name HG2* ) 3.80 0.30 6.00
assign (resid   13 and  name HN   )(resid   12 and  name HG1* ) 3.20 0.30 0.45
assign (resid   13 and  name HN   )(resid   12 and  name HG2* ) 3.45 0.45 0.80
remarks   keylb.tbl
assign (resid   16 and  name HD2  )(resid   12 and  name HG2* ) 4.00 0.60 6.00
assign (resid   16 and  name HD2  )(resid   12 and  name HG1* ) 3.00 0.30 3.10
assign (resid   13 and  name HA   )(resid   12 and  name HG2* ) 4.00 0.80 3.10
assign (resid   14 and  name HB*  )(resid   17 and  name HD*  ) 4.00 1.10 9.00
assign (resid   15 and  name HB*  )(resid   17 and  name HN   ) 4.00 1.10 9.00
assign (resid    1 and  name HB*  )(resid   14 and  name HD*  ) 4.00 1.20 9.00
assign (resid    1 and  name HB*  )(resid   14 and  name HE*  ) 4.00 1.20 9.00
assign (resid    5 and  name HN   )(resid    6 and  name HD*  ) 4.00 0.95 6.00
assign (resid   16 and  name HE1  )(resid   12 and  name HG2* ) 4.00 0.60 9.00
assign (resid    1 and  name HA   )(resid   17 and  name HA   ) 4.00 1.15 9.00
assign (resid    1 and  name HA   )(resid   14 and  name HD*  ) 4.00 1.20 9.00
assign (resid    1 and  name HA   )(resid   14 and  name HE*  ) 4.00 1.20 9.00
assign (resid    2 and  name HB*  )(resid   16 and  name HD2  ) 4.00 1.00 9.00
assign (resid    2 and  name HB*  )(resid   12 and  name HG2* ) 4.00 1.00 9.00
assign (resid    2 and  name HN   )(resid   17 and  name HA   ) 4.00 0.90 9.00
assign (resid    3 and  name HA   )(resid   18 and  name HB*  ) 4.00 1.25 9.00
assign (resid    3 and  name HB1  )(resid    6 and  name HD*  ) 4.00 1.00 9.00
assign (resid    3 and  name HB2  )(resid    6 and  name HD*  ) 4.00 1.00 9.00
assign (resid    3 and  name HB1  )(resid   12 and  name HG2* ) 4.00 1.00 9.00
assign (resid    3 and  name HB2  )(resid   12 and  name HG2* ) 4.00 1.00 9.00
assign (resid    3 and  name HB*  )(resid    5 and  name HN   ) 3.90 1.05 3.10
assign (resid   16 and  name HN   )(resid   13 and  name HB*  ) 3.20 0.20 5.00
assign (resid   17 and  name HN   )(resid   13 and  name HB*  ) 3.25 0.20 5.00
assign (resid   15 and  name HB*  )(resid   16 and  name HN   ) 3.30 0.45 3.10
remarks   long
assign (resid   11 and  name HB*  )(resid    5 and  name HN   ) 3.30 0.20 0.60
assign (resid    9 and  name HE*  )(resid    7 and  name HA   ) 3.80 0.65 0.65
remarks   end of key noe distance constraints
 
remarks   NOE classification: SECONDRAY
 
remarks   other less well-determined sequential connectivities
assign (resid    8 and  name HA   )(resid    9 and  name HN   ) 2.40 0.30 0.35
assign (resid    3 and  name HB*  )(resid    3 and  name HN   ) 2.60 0.35 0.25
assign (resid    8 and  name HB*  )(resid    9 and  name HN   ) 4.00 0.28 3.10
assign (resid    7 and  name HB*  )(resid    8 and  name HN   ) 2.45 0.30 0.25
assign (resid    8 and  name HB*  )(resid   11 and  name HN   ) 3.60 0.50 0.60
assign (resid    5 and  name HA   )(resid    7 and  name HN   ) 4.00 0.85 3.10
assign (resid   10 and  name HA   )(resid   12 and  name HN   ) 3.80 0.35 3.10
remarks   only distinct at pH = 5.8
assign (resid    5 and  name HB*  )(resid    8 and  name HN   ) 3.10 0.20 0.65
remarks      Me.tbl
assign (resid    6 and  name HA   )(resid    6 and  name HD*  ) 2.50 0.25 0.45
assign (resid    6 and  name HA   )(resid   12 and  name HG1* ) 4.00 0.50 4.00
assign (resid    9 and  name HA   )(resid   12 and  name HG1* ) 3.50 0.20 0.90
assign (resid   10 and  name HN   )(resid   12 and  name HG1* ) 4.00 0.35 5.10
assign (resid   10 and  name HN   )(resid   12 and  name HG2* ) 4.00 0.35 5.60
assign (resid   14 and  name HA   )(resid   12 and  name HG2* ) 3.80 0.35 5.10
assign (resid   13 and  name HA   )(resid   12 and  name HG2* ) 3.65 0.30 3.10
assign (resid   13 and  name HA   )(resid   12 and  name HG1* ) 3.40 0.80 5.10
assign (resid   12 and  name HN   )(resid   12 and  name HG1* ) 3.65 0.40 0.55
assign (resid    6 and  name HN   )(resid    6 and  name HD*  ) 3.45 0.55 0.65
assign (resid    2 and  name HA   )(resid    6 and  name HD*  ) 3.50 0.60 1.60
assign (resid   16 and  name HN   )(resid   12 and  name HG1* ) 4.00 0.75 5.10
remarks   was  shor4fsl.tbl  now otherlb
assign (resid    8 and  name HB*  )(resid   10 and  name HN   ) 3.60 0.50 3.10
assign (resid   16 and  name HN   )(resid   12 and  name HG1* ) 3.50 0.35 6.00
assign (resid   16 and  name HA   )(resid   12 and  name HG1* ) 3.50 0.50 6.00
assign (resid   16 and  name HB*  )(resid   12 and  name HG1* ) 3.50 0.60 6.00
assign (resid   10 and  name HN   )(resid   12 and  name HN   ) 4.00 0.75 6.00
assign (resid   13 and  name HN   )(resid   17 and  name HB*  ) 4.00 0.55 9.00
assign (resid   16 and  name HD2  )(resid   17 and  name HN   ) 4.00 0.90 9.00
assign (resid    2 and  name HA   )(resid    6 and  name HD*  ) 4.00 1.10 3.10
assign (resid    2 and  name HA   )(resid   16 and  name HB*  ) 4.00 0.75 9.00
assign (resid    2 and  name HA   )(resid   16 and  name HD2  ) 4.00 0.90 9.00
assign (resid    2 and  name HA   )(resid   15 and  name HB*  ) 4.00 0.90 9.00
assign (resid    2 and  name HB*  )(resid    4 and  name HN   ) 4.00 1.15 6.00
assign (resid    3 and  name HN   )(resid   16 and  name HD2  ) 4.00 0.80 9.00
assign (resid    3 and  name HN   )(resid   12 and  name HG2* ) 4.00 0.70 9.00
assign (resid    5 and  name HA   )(resid    6 and  name HD*  ) 4.00 0.95 6.00
assign (resid    5 and  name HN   )(resid   11 and  name HB*  ) 4.00 0.85 9.00
assign (resid   13 and  name HA   )(resid   18 and  name HN   ) 4.00 1.50 6.00
assign (resid   13 and  name HA   )(resid   16 and  name HD2  ) 4.00 0.85 6.00
assign (resid   17 and  name HA   )(resid   19 and  name HN   ) 4.00 0.60 3.10
assign (resid   16 and  name HA   )(resid   19 and  name HN   ) 4.00 0.60 5.10
remarks   cterm1.tbl
assign (resid   18 and  name HA   )(resid   19 and  name HN   ) 2.68 0.34 0.32
assign (resid   19 and  name HA   )(resid   20 and  name HN   ) 2.25 0.20 0.28
assign (resid   20 and  name HA   )(resid   21 and  name HN   ) 2.35 0.15 0.20
assign (resid   13 and  name HA   )(resid   18 and  name HB*  ) 4.00 0.70 6.00
assign (resid   13 and  name HA   )(resid   19 and  name HD*  ) 4.00 0.90 9.00
assign (resid   16 and  name HD2  )(resid   18 and  name HB*  ) 4.00 1.10 9.00
assign (resid   18 and  name HN   )(resid   19 and  name HN   ) 3.35 0.30 0.45
assign (resid   19 and  name HN   )(resid   20 and  name HN   ) 3.15 0.25 0.47
assign (resid   17 and  name HA   )(resid   18 and  name HN   ) 2.58 0.30 0.28
assign (resid   19 and  name HN   )(resid   18 and  name HB*  ) 3.35 0.28 1.30
assign (resid   20 and  name HN   )(resid   21 and  name HN   ) 3.70 0.55 0.60
assign (resid   20 and  name HB   )(resid   21 and  name HN   ) 3.30 0.35 0.35
assign (resid   18 and  name HN   )(resid   17 and  name HB*  ) 3.00 0.50 0.50
assign (resid   16 and  name HN   )(resid   17 and  name HB*  ) 3.70 0.35 0.90
assign (resid   17 and  name HN   )(resid   18 and  name HN   ) 3.35 0.30 0.25
remarks   short2 .tbl
remarks   aryl side chain, etc. that could have motion problems
assign (resid   13 and  name HD*  )(resid   13 and  name HA   ) 2.70 0.25 0.55
assign (resid   13 and  name HD*  )(resid   13 and  name HN   ) 3.10 0.45 0.45
assign (resid   13 and  name HD*  )(resid   13 and  name HB*  ) 2.55 0.35 0.45
assign (resid   14 and  name HD*  )(resid   14 and  name HN   ) 3.00 0.35 0.45
assign (resid   14 and  name HD*  )(resid   14 and  name HA   ) 2.70 0.25 0.55
assign (resid   14 and  name HD*  )(resid   14 and  name HB*  ) 2.40 0.25 0.68
assign (resid   14 and  name HD*  )(resid   11 and  name HA   ) 3.90 0.35 0.90
set echo=true end
set wrnlev=5 end

  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had 122 H/Q atoms
  Start of MODEL    1
    1   1H    CYS   1          2H        CYS   1  32.715  23.712  -8.877
    2   2H    CYS   1          3H        CYS   1  34.204  23.387  -9.481
    3   3H    CYS   1          1H        CYS   1  32.869  23.028 -10.364
    4    HA   CYS   1           HA       CYS   1  32.613  21.111  -9.452
    5   1HB   CYS   1          1HB       CYS   1  35.075  21.252  -9.745
    6   2HB   CYS   1          2HB       CYS   1  35.234  21.836  -8.106
    7    H    SER   2           H        SER   2  31.484  20.137  -7.759
    8    HA   SER   2           HA       SER   2  31.777  21.128  -5.041
    9   1HB   SER   2          1HB       SER   2  28.897  21.470  -5.727
   10   2HB   SER   2          2HB       SER   2  30.014  22.615  -4.953
   11    HG   SER   2           HG       SER   2  29.711  22.200  -7.773
   12    H    CYS   3           H        CYS   3  30.519  19.893  -3.547
   13    HA   CYS   3           HA       CYS   3  29.762  17.178  -4.634
   14   1HB   CYS   3          1HB       CYS   3  31.779  17.880  -2.770
   15   2HB   CYS   3          2HB       CYS   3  30.469  17.330  -1.762
   16    H    SER   4           H        SER   4  28.297  16.040  -2.950
   17    HA   SER   4           HA       SER   4  25.896  17.573  -2.660
   18   1HB   SER   4          1HB       SER   4  26.742  14.932  -1.390
   19   2HB   SER   4          2HB       SER   4  25.080  15.577  -1.378
   20    HG   SER   4           HG       SER   4  25.314  14.213  -3.183
   21    H    SER   5           H        SER   5  28.172  16.410  -0.151
   22    HA   SER   5           HA       SER   5  27.140  18.566   1.684
   23   1HB   SER   5          1HB       SER   5  27.789  15.663   2.235
   24   2HB   SER   5          2HB       SER   5  27.754  16.868   3.522
   25    HG   SER   5           HG       SER   5  25.633  16.490   3.441
   26    H    LEU   6           H        LEU   6  28.738  20.036   1.064
   27    HA   LEU   6           HA       LEU   6  31.466  19.602   1.039
   28   1HB   LEU   6          1HB       LEU   6  29.690  21.905   1.559
   29   2HB   LEU   6          2HB       LEU   6  31.117  22.038   2.548
   30    HG   LEU   6           HG       LEU   6  32.505  21.671   0.443
   31   1HD1  LEU   6          3HD2      LEU   6  30.658  20.680  -0.990
   32   2HD1  LEU   6          1HD2      LEU   6  29.829  22.243  -0.940
   33   3HD1  LEU   6          2HD2      LEU   6  31.414  22.097  -1.726
   34   1HD2  LEU   6          2HD1      LEU   6  30.690  24.116   0.630
   35   2HD2  LEU   6          3HD1      LEU   6  32.224  23.863   1.481
   36   3HD2  LEU   6          1HD1      LEU   6  32.220  24.026  -0.273
   37    H    MET   7           H        MET   7  29.416  19.355   3.782
   38    HA   MET   7           HA       MET   7  31.370  19.739   5.796
   39   1HB   MET   7          1HB       MET   7  28.971  19.465   6.356
   40   2HB   MET   7          2HB       MET   7  29.027  17.781   5.833
   41   1HG   MET   7          1HG       MET   7  30.173  17.070   7.715
   42   2HG   MET   7          2HG       MET   7  31.080  18.570   7.900
   43   1HE   MET   7          2HE       MET   7  27.800  16.831   8.066
   44   2HE   MET   7          3HE       MET   7  27.311  17.202   9.729
   45   3HE   MET   7          1HE       MET   7  26.755  18.234   8.386
   46    H    ASP   8           H        ASP   8  30.355  16.608   4.342
   47    HA   ASP   8           HA       ASP   8  32.259  14.993   5.543
   48   1HB   ASP   8          1HB       ASP   8  30.957  14.779   2.794
   49   2HB   ASP   8          2HB       ASP   8  31.828  13.460   3.602
   50    H    LYS   9           H        LYS   9  34.164  16.040   5.594
   51    HA   LYS   9           HA       LYS   9  35.607  17.338   3.729
   52   1HB   LYS   9          1HB       LYS   9  36.741  15.288   5.689
   53   2HB   LYS   9          2HB       LYS   9  37.774  16.357   4.764
   54   1HG   LYS   9          1HG       LYS   9  37.622  17.670   6.627
   55   2HG   LYS   9          2HG       LYS   9  36.215  18.259   5.791
   56   1HD   LYS   9          1HD       LYS   9  34.944  16.329   7.201
   57   2HD   LYS   9          2HD       LYS   9  36.404  16.371   8.155
   58   1HE   LYS   9          1HE       LYS   9  35.983  18.509   9.013
   59   2HE   LYS   9          2HE       LYS   9  35.054  19.044   7.606
   60   1HZ   LYS   9          2HZ       LYS   9  33.363  17.404   8.235
   61   2HZ   LYS   9          3HZ       LYS   9  34.173  17.212   9.734
   62   3HZ   LYS   9          1HZ       LYS   9  33.552  18.717   9.291
   63    H    GLU  10           H        GLU  10  35.184  13.877   3.691
   64    HA   GLU  10           HA       GLU  10  37.180  13.229   1.771
   65   1HB   GLU  10          1HB       GLU  10  35.695  11.622   3.072
   66   2HB   GLU  10          2HB       GLU  10  34.376  12.033   2.000
   67   1HG   GLU  10          1HG       GLU  10  36.395  11.362   0.155
   68   2HG   GLU  10          2HG       GLU  10  36.851  10.366   1.531
   69    H    CYS  11           H        CYS  11  33.861  14.372   1.401
   70    HA   CYS  11           HA       CYS  11  33.747  14.405  -1.463
   71   1HB   CYS  11          1HB       CYS  11  31.997  14.933   0.723
   72   2HB   CYS  11          2HB       CYS  11  32.032  16.420  -0.153
   73    H    VAL  12           H        VAL  12  35.213  16.541   0.896
   74    HA   VAL  12           HA       VAL  12  35.199  18.869  -0.886
   75    HB   VAL  12           HB       VAL  12  36.565  18.357   1.772
   76   1HG1  VAL  12          1HG1      VAL  12  36.752  20.749  -0.093
   77   2HG1  VAL  12          2HG1      VAL  12  37.005  20.887   1.645
   78   3HG1  VAL  12          3HG1      VAL  12  38.091  19.874   0.702
   79   1HG2  VAL  12          1HG2      VAL  12  33.984  18.741   1.483
   80   2HG2  VAL  12          2HG2      VAL  12  34.872  19.758   2.605
   81   3HG2  VAL  12          3HG2      VAL  12  34.445  20.394   1.007
   82    OH   TYR  13           OH       TYR  13  41.462  12.128  -4.628
   83    H    TYR  13           H        TYR  13  37.774  16.811   0.446
   84    HA   TYR  13           HA       TYR  13  39.918  17.825  -0.943
   85   1HB   TYR  13          1HB       TYR  13  40.862  16.048   0.138
   86   2HB   TYR  13          2HB       TYR  13  39.320  15.243   0.274
   87    HD1  TYR  13           HD2      TYR  13  42.296  15.726  -1.958
   88    HD2  TYR  13           HD1      TYR  13  38.708  13.416  -1.256
   89    HE1  TYR  13           HE2      TYR  13  42.892  14.216  -3.811
   90    HE2  TYR  13           HE1      TYR  13  39.314  11.926  -3.118
   91    HH   TYR  13           HH       TYR  13  41.467  12.635  -5.450
   92    H    PHE  14           H        PHE  14  37.414  15.849  -2.242
   93    HA   PHE  14           HA       PHE  14  38.274  15.245  -4.794
   94   1HB   PHE  14          1HB       PHE  14  35.724  15.586  -3.379
   95   2HB   PHE  14          2HB       PHE  14  35.484  16.189  -4.977
   96    HD1  PHE  14           HD2      PHE  14  36.884  13.266  -3.056
   97    HD2  PHE  14           HD1      PHE  14  34.977  14.630  -6.685
   98    HE1  PHE  14           HE2      PHE  14  36.677  10.933  -3.825
   99    HE2  PHE  14           HE1      PHE  14  34.748  12.297  -7.438
  100    HZ   PHE  14           HZ       PHE  14  35.615  10.434  -6.022
  101    H    CYS  15           H        CYS  15  36.269  18.103  -4.205
  102    HA   CYS  15           HA       CYS  15  37.183  19.364  -6.696
  103   1HB   CYS  15          1HB       CYS  15  35.545  20.444  -4.369
  104   2HB   CYS  15          2HB       CYS  15  35.837  21.321  -5.862
  105    H    HIS  16           H        HIS  16  38.185  19.342  -3.455
  106    HA   HIS  16           HA       HIS  16  39.797  20.303  -2.287
  107   1HB   HIS  16          1HB       HIS  16  40.930  20.090  -4.844
  108   2HB   HIS  16          2HB       HIS  16  41.175  21.788  -4.523
  109    HD1  HIS  16           HD1      HIS  16  42.624  22.359  -2.396
  110    HD2  HIS  16           HD2      HIS  16  42.182  18.255  -3.152
  111    HE1  HIS  16           HE1      HIS  16  44.299  21.129  -0.849
  112    H    LEU  17           H        LEU  17  37.734  21.376  -1.747
  113    HA   LEU  17           HA       LEU  17  36.433  23.186  -1.323
  114   1HB   LEU  17          1HB       LEU  17  37.451  24.598   0.358
  115   2HB   LEU  17          2HB       LEU  17  37.858  22.933   0.547
  116    HG   LEU  17           HG       LEU  17  39.652  24.469   1.132
  117   1HD1  LEU  17          2HD2      LEU  17  39.992  22.005  -0.146
  118   2HD1  LEU  17          2HD3      LEU  17  41.071  23.086  -1.047
  119   3HD1  LEU  17          1HD2      LEU  17  41.260  22.932   0.660
  120   1HD2  LEU  17          2HD1      LEU  17  39.135  26.149  -0.670
  121   2HD2  LEU  17          3HD1      LEU  17  40.842  25.827  -0.404
  122   3HD2  LEU  17          1HD1      LEU  17  40.004  25.161  -1.809