*HEADER    METALLOTHIONEIN                         24-JUN-99   1QJL
*TITLE     METALLOTHIONEIN MTA FROM SEA URCHIN (BETA DOMAIN)
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: METALLOTHIONEIN;
*COMPND   3 CHAIN: A;
*COMPND   4 FRAGMENT: BETA DOMAIN;
*COMPND   5 ENGINEERED: YES;
*COMPND   6 BIOLOGICAL_UNIT: MONOMER;
*COMPND   7 OTHER_DETAILS: CADMIUM 3-METAL CLUSTER
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: STRONGYLOCENTROTUS PURPURATUS;
*SOURCE   3 ORGANISM_COMMON: PURPLE SEA URCHIN;
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE   5 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)
*KEYWDS    METALLOTHIONEIN, METAL-BINDING, DETOXIFICATION, RADICAL
*KEYWDS   2 SCAVENGER
*EXPDTA    NMR, REPRESENTATIVE STRUCTURE
*AUTHOR    R.RIEK,B.PRECHEUR,Y.WANG,E.A.MACKAY,G.WIDER,P.GUNTERT,
*AUTHOR   2 A.LIU,J.H.R.KAEGI,K.WUTHRICH
*REVDAT   1   31-AUG-99 1QJL    0




# This file contains all input used for the structure calculation 
# with the program DYANA (see www.mol.biol.ethz.ch/dyana).

# Upper distance limits
# Lower distance limits
# Torsion angle constraints

# Upper distance limits (DYANA format)
# ------------------------------------

 37 ILE  
         HN     37 ILE  HB      2.66                
         HN     37 ILE  HG12    3.47                
         HN     37 ILE  HG13    3.47                
         HN     37 ILE  QG1     3.21                
         HN     37 ILE  QD1     6.03                
         HN     38 CYSS HN      5.00                
         HA     37 ILE  HB      2.82                
         HA     37 ILE  QG1     3.99                
         HA     38 CYSS HN      2.58                
         HB     38 CYSS HN      2.87                
         QG2    38 CYSS HN      5.56                
         QD1    38 CYSS HN      6.03                
 38 CYSS 
         HN     38 CYSS HB2     2.63                
         HN     38 CYSS HB3     2.48                
         HN     52 GLY  HA1     5.00                
         HN     52 GLY  HA2     5.00                
         HA     38 CYSS HB2     2.56                
         HA     39 THR  HN      2.40                
         HA     40 ASN  HN      3.70                
         HB2    39 THR  HN      5.00                
         SG     43 CYSS SG      4.45  5.00E+00                 
         SG     51 CYSS SG      4.45  5.00E+00                 
         SG     55 CYSS SG      4.45  5.00E+00                 
         M      43 CYSS CB      3.84  5.00E+00                 
         M      43 CYSS SG      2.60  5.00E+00                 
         M      43 CYSS M       4.45  5.00E+00                 
         M      51 CYSS M       0.10  5.00E+00                 
         M      55 CYSS M       0.10  5.00E+00                 
 39 THR  
         HN     39 THR  HB      3.54                
         HN     40 ASN  HN      2.63                
         HB     40 ASN  HN      3.26                
         QG2    40 ASN  HN      6.03                
 40 ASN  
         HN     40 ASN  HB2     2.79                
         HN     40 ASN  HB3     2.58                
         HN     40 ASN  QD2     5.87                
         HN     41 ALA  HN      5.00                
         HA     41 ALA  HN      2.58                
         HA     41 ALA  QB      6.03                
         HA     42 ALA  HN      5.00                
         HB2    41 ALA  HN      5.00                
         HB3    40 ASN  QD2     3.74                
         HB3    42 ALA  HN      3.99                
         HB3    42 ALA  QB      6.03                
         HB3    43 CYSS HN      3.62                
         HD21   42 ALA  QB      6.03                
         HD21   57 CYSS QB      5.38                
         HD22   42 ALA  QB      6.03                
         HD22   57 CYSS QB      5.38                
         QD2    42 ALA  QB      5.90                
         QD2    57 CYSS HN      5.51                
         QD2    57 CYSS QB      5.12                
         QD2    58 THR  HA      5.87                
         QD2    58 THR  QG2     6.90                
 41 ALA  
         HN     41 ALA  HA      2.82                
         HN     42 ALA  HN      2.89                
         HA     42 ALA  HN      3.39                
         HA     43 CYSS HN      3.65                
         QB     43 CYSS HN      6.03                
 42 ALA  
         HN     42 ALA  HA      2.82                
         HN     43 CYSS HN      2.71                
         HA     43 CYSS HN      3.26                
         HA     59 GLU- QG      5.88                
         HA     60 GLY  HN      5.00                
         QB     43 CYSS HA      6.03                
         QB     57 CYSS QB      6.57                
         QB     58 THR  HN      6.03                
         QB     58 THR  HA      5.27                
         QB     59 GLU- HN      6.03                
         QB     59 GLU- HA      4.21                
         QB     59 GLU- HB3     6.03                
         QB     60 GLY  HN      6.03                
         QB     61 ASN  HN      6.03                
         QB     62 CYSS HA      6.03                
         QB     62 CYSS HB2     6.03                
 43 CYSS 
         HN     43 CYSS HB2     3.54                
         HN     43 CYSS HB3     3.54                
         HN     43 CYSS QB      2.96                
         HA     44 LYS+ HN      2.74                
         HA     62 CYSS HB2     5.00                
         CB     51 CYSS M       3.84  5.00E+00                 
         CB     55 CYSS M       3.84  5.00E+00                 
         QB     45 CYSS HN      4.35                
         SG     51 CYSS SG      4.45  5.00E+00                 
         SG     51 CYSS M       2.60  5.00E+00                 
         SG     55 CYSS SG      4.45  5.00E+00                 
         SG     55 CYSS M       2.60  5.00E+00                 
         SG     57 CYSS SG      4.45  5.00E+00                 
         SG     62 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS SG      4.45  5.00E+00                 
         M      51 CYSS M       4.45  5.00E+00                 
         M      55 CYSS M       4.45  5.00E+00                 
         M      57 CYSS M       0.10  5.00E+00                 
         M      62 CYSS M       0.10  5.00E+00                 
         M      64 CYSS CB      3.84  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.45  5.00E+00                 
 44 LYS+ 
         HN     44 LYS+ QG      5.88                
         HN     44 LYS+ QD      4.58                
         HN     62 CYSS HB3     4.12                
         HA     44 LYS+ QD      4.47                
         HA     45 CYSS HN      2.50                
         QB     45 CYSS HN      5.88                
         QD     45 CYSS HN      5.88                
 45 CYSS 
         HN     45 CYSS HB2     3.26                
         HN     45 CYSS HB3     3.62                
         HA     45 CYSS HB3     2.58                
         HA     46 ALA  HN      2.53                
         HB2    46 ALA  HN      2.92                
         HB3    46 ALA  HN      3.26                
         SG     49 CYSS SG      4.45  5.00E+00                 
         SG     51 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS SG      4.45  5.00E+00                 
         M      49 CYSS M       0.10  5.00E+00                 
         M      51 CYSS CB      3.84  5.00E+00                 
         M      51 CYSS SG      2.60  5.00E+00                 
         M      51 CYSS M       4.45  5.00E+00                 
         M      64 CYSS M       0.10  5.00E+00                 
 46 ALA  
         HN     49 CYSS QB      5.88                
         HA     47 ASN  HN      2.76                
         QB     47 ASN  QB      6.90                
         QB     49 CYSS HN      6.03                
 47 ASN  
         HN     47 ASN  QB      3.85                
         HA     48 GLY  HN      2.58                
         HA     49 CYSS HN      3.96                
 48 GLY  
         HN     49 CYSS HN      3.18                
 49 CYSS 
         HN     49 CYSS HB2     2.97                
         HN     49 CYSS HB3     2.97                
         HN     49 CYSS QB      2.69                
         HA     50 LYS+ HN      2.43                
         HA     51 CYSS HN      4.14                
         HB2    50 LYS+ HN      5.00                
         HB3    50 LYS+ HN      5.00                
         SG     51 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS SG      4.45  5.00E+00                 
         M      51 CYSS CB      3.84  5.00E+00                 
         M      51 CYSS SG      2.60  5.00E+00                 
         M      51 CYSS M       4.45  5.00E+00                 
         M      64 CYSS M       0.10  5.00E+00                 
 50 LYS+ 
         HN     50 LYS+ HA      2.89                
         HN     50 LYS+ HB2     3.18                
         HN     50 LYS+ HB3     2.74                
         HN     50 LYS+ QG      4.50                
         HA     50 LYS+ HB2     2.74                
         HA     50 LYS+ HB3     3.02                
         HA     52 GLY  HN      3.83                
         QE     52 GLY  HN      5.80                
 51 CYSS 
         HN     51 CYSS HB2     2.48                
         HN     51 CYSS HB3     3.39                
         HA     51 CYSS HB2     2.89                
         HA     52 GLY  HN      3.26                
         HA     53 SER  HN      5.00                
         CB     64 CYSS M       3.84  5.00E+00                 
         HB2    52 GLY  HN      5.00                
         HB3    52 GLY  HN      5.00                
         HB3    55 CYSS HA      5.00                
         SG     55 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS M       2.60  5.00E+00                 
         M      55 CYSS M       0.10  5.00E+00                 
         M      64 CYSS M       4.45  5.00E+00                 
 52 GLY  
         QA     53 SER  HN      3.23                
         QA     54 GLY  HN      5.88                
 53 SER  
         HA     54 GLY  HN      2.97                
 55 CYSS 
         HN     55 CYSS HB2     2.79                
         HN     55 CYSS HB3     2.79                
         HA     55 CYSS QB      2.72                
         HA     56 SER  HN      2.50                
         HB2    56 SER  HN      5.00                
         HB3    56 SER  HN      5.00                
 56 SER  
         HN     56 SER  HB2     3.65                
         HN     56 SER  HB3     3.65                
         HN     57 CYSS HN      2.79                
         HA     56 SER  HB2     2.82                
         HA     56 SER  HB3     2.82                
         HB2    57 CYSS HN      5.00                
         HB3    57 CYSS HN      5.00                
 57 CYSS 
         HN     57 CYSS HA      2.84                
         HN     57 CYSS QB      3.80                
         HN     58 THR  HN      5.00                
         HN     58 THR  QG2     6.03                
         HA     58 THR  HN      2.40                
         HA     62 CYSS HA      5.00                
         HA     63 ALA  HN      5.00                
         QB     58 THR  HN      3.80                
         SG     62 CYSS SG      4.45  5.00E+00                 
         SG     64 CYSS SG      4.45  5.00E+00                 
         M      62 CYSS M       0.10  5.00E+00                 
         M      64 CYSS CB      3.84  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.45  5.00E+00                 
 58 THR  
         HN     58 THR  HB      3.91                
         HN     61 ASN  HN      4.25                
         HN     61 ASN  QB      4.18                
         HN     62 CYSS HN      5.00                
         HA     58 THR  HB      2.40                
         HA     59 GLU- HN      2.92                
         HB     59 GLU- HN      2.53                
         HB     61 ASN  QD2     5.87                
         QG2    59 GLU- HN      6.03                
         QG2    61 ASN  QB      7.03                
         QG2    61 ASN  QD2     6.90                
 59 GLU- 
         HN     59 GLU- HB2     2.66                
         HN     59 GLU- HB3     2.56                
         HN     59 GLU- QG      5.88                
         HN     60 GLY  HN      5.00                
         HA     60 GLY  HN      2.58                
         HB2    60 GLY  HN      5.00                
         HB3    60 GLY  HN      5.00                
         QG     60 GLY  HN      5.82                
 60 GLY  
         HN     60 GLY  QA      2.65                
         HN     61 ASN  HN      5.00                
         HA1    61 ASN  HN      3.60                
         HA2    61 ASN  HN      3.60                
 61 ASN  
         HN     61 ASN  QD2     5.87                
         HA     62 CYSS HN      3.36                
         QB     63 ALA  HN      6.00                
 62 CYSS 
         HN     62 CYSS HB2     3.26                
         HN     62 CYSS HB3     2.66                
         HN     63 ALA  HN      5.00                
         HN     63 ALA  HA      5.00                
         HA     62 CYSS HB2     2.71                
         HA     63 ALA  HN      2.40                
         HA     63 ALA  QB      6.03                
         HA     64 CYSS HN      5.00                
         HB2    63 ALA  HN      5.00                
         HB3    63 ALA  HN      5.00                
         HB3    64 CYSS HN      5.00                
         SG     64 CYSS SG      4.45  5.00E+00                 
         M      64 CYSS CB      3.84  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.45  5.00E+00                 
 63 ALA  
         HN     64 CYSS HN      2.97                
         HA     64 CYSS HN      3.15                
         QB     64 CYSS HA      6.03                
         
                        
# Lower distance limits (DYANA format)
# ------------------------------------

 38 CYSS 
         SG     43 CYSS SG      4.05  5.00E+00                 
         SG     51 CYSS SG      4.05  5.00E+00                 
         SG     55 CYSS SG      4.05  5.00E+00                 
         M      43 CYSS CB      3.44  5.00E+00                 
         M      43 CYSS SG      2.60  5.00E+00                 
         M      43 CYSS M       4.05  5.00E+00                 
 43 CYSS 
         CB     51 CYSS M       3.44  5.00E+00                 
         CB     55 CYSS M       3.44  5.00E+00                 
         SG     51 CYSS SG      4.05  5.00E+00                 
         SG     51 CYSS M       2.60  5.00E+00                 
         SG     55 CYSS SG      4.05  5.00E+00                 
         SG     55 CYSS M       2.60  5.00E+00                 
         SG     57 CYSS SG      4.05  5.00E+00                 
         SG     62 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS SG      4.05  5.00E+00                 
         M      51 CYSS M       4.05  5.00E+00                 
         M      55 CYSS M       4.05  5.00E+00                 
         M      64 CYSS CB      3.44  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.05  5.00E+00                 
 45 CYSS 
         SG     49 CYSS SG      4.05  5.00E+00                 
         SG     51 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS SG      4.05  5.00E+00                 
         M      51 CYSS CB      3.44  5.00E+00                 
         M      51 CYSS SG      2.60  5.00E+00                 
         M      51 CYSS M       4.05  5.00E+00                 
 49 CYSS 
         SG     51 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS SG      4.05  5.00E+00                 
         M      51 CYSS CB      3.44  5.00E+00                 
         M      51 CYSS SG      2.60  5.00E+00                 
         M      51 CYSS M       4.05  5.00E+00                 
 51 CYSS 
         CB     64 CYSS M       3.44  5.00E+00                 
         SG     55 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS M       2.60  5.00E+00                 
         M      64 CYSS M       4.05  5.00E+00                 
 57 CYSS 
         SG     62 CYSS SG      4.05  5.00E+00                 
         SG     64 CYSS SG      4.05  5.00E+00                 
         M      64 CYSS CB      3.44  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.05  5.00E+00                 
 62 CYSS 
         SG     64 CYSS SG      4.05  5.00E+00                 
         M      64 CYSS CB      3.44  5.00E+00                 
         M      64 CYSS SG      2.60  5.00E+00                 
         M      64 CYSS M       4.05  5.00E+00                 
         
                        
# Torsion angle constraints (DYANA format)
# ----------------------------------------

  38 CYS   PHI     -95.0   -45.0
  38 CYS   PSI      65.0   165.0
  38 CYS   CHI1    155.0   195.0
  39 THR   PHI    -165.0   -75.0
  39 THR   PSI     -85.0   -15.0
  39 THR   CHI1   -155.0    75.0
  40 ASN   PHI     -95.0   -55.0
  40 ASN   PSI      55.0   175.0
  40 ASN   CHI1    145.0   205.0
  41 ALA   PHI      35.0   315.0
  41 ALA   PSI     -25.0    85.0
  42 ALA   PHI      45.0   285.0
  42 ALA   PSI      -5.0    75.0
  43 CYS   PHI    -145.0   -65.0
  43 CYS   PSI      45.0   195.0
  43 CYS   CHI1    135.0   285.0
  44 LYS+  PHI    -155.0   -85.0
  44 LYS+  PSI      55.0   175.0
  45 CYS   PHI    -105.0   -65.0
  45 CYS   PSI     155.0   175.0
  45 CYS   CHI1    -25.0     5.0
  46 ALA   PHI      35.0   295.0
  46 ALA   PSI      35.0   195.0
  47 ASN   PHI     -75.0   195.0
  47 ASN   PSI      55.0   175.0
  49 CYS   PHI     -75.0   -35.0
  49 CYS   PSI      85.0   165.0
  49 CYS   CHI1    125.0   235.0
  50 LYS+  PHI    -115.0   -65.0
  50 LYS+  PSI    -105.0   225.0
  50 LYS+  CHI1    125.0   215.0
  51 CYS   PHI    -105.0   -65.0
  51 CYS   PSI      -5.0   205.0
  51 CYS   CHI1   -135.0  -105.0
  53 SER   PHI      35.0   295.0
  53 SER   PSI      25.0   215.0
  55 CYS   PHI    -125.0   -65.0
  55 CYS   PSI      55.0   175.0
  55 CYS   CHI1    165.0   215.0
  56 SER   PHI    -155.0   -85.0
  56 SER   PSI     -95.0    65.0
  56 SER   CHI1     45.0   255.0
  57 CYS   PHI      35.0   325.0
  57 CYS   PSI      65.0   165.0
  58 THR   PHI    -155.0   -85.0
  58 THR   PSI     155.0   205.0
  58 THR   CHI1    -55.0   115.0
  59 GLU-  PHI     -75.0   -35.0
  59 GLU-  PSI      85.0   175.0
  59 GLU-  CHI1    155.0   175.0
  61 ASN   PHI    -145.0   -95.0
  61 ASN   PSI     -15.0   225.0
  62 CYS   PHI    -115.0   -65.0
  62 CYS   PSI      65.0   165.0
  62 CYS   CHI1    135.0   165.0
  63 ALA   PHI      45.0   285.0
  63 ALA   PSI       5.0    85.0
  64 CYS   PHI      35.0   295.0
  64 CYS   PSI    -105.0   225.0
  64 CYS   CHI1   -265.0    25.0
  Entry H atom name         Submitted Coord H atom name
    1    H    ILE  37           H        ILE  37  -9.512   2.275  -6.222
    2    HA   ILE  37           HA       ILE  37  -9.095   0.715  -3.790
    3    HB   ILE  37           HB       ILE  37  -7.378   0.566  -6.237
    4   1HG2  ILE  37          1HG2      ILE  37  -7.771  -1.967  -5.328
    5   2HG2  ILE  37          2HG2      ILE  37  -6.438  -0.903  -4.820
    6   3HG2  ILE  37          3HG2      ILE  37  -7.901  -1.037  -3.816
    7   1HG1  ILE  37          1HG1      ILE  37 -10.066  -0.807  -5.940
    8   2HG1  ILE  37          2HG1      ILE  37  -9.728   0.524  -7.029
    9   1HD1  ILE  37          1HD1      ILE  37  -9.048  -2.335  -7.296
   10   2HD1  ILE  37          2HD1      ILE  37  -9.175  -1.077  -8.549
   11   3HD1  ILE  37          3HD1      ILE  37  -7.668  -1.259  -7.620
   12    MG   ILE  37           QG2      ILE  37  -7.370  -1.302  -4.655
   13    MD   ILE  37           QD1      ILE  37  -8.630  -1.557  -7.822
   14    QG   ILE  37           QG1      ILE  37  -9.897  -0.141  -6.484
   15    H    CYS  38           H        CYS  38  -6.445   0.541  -3.467
   16    HA   CYS  38           HA       CYS  38  -5.730   2.751  -2.120
   17   1HB   CYS  38          1HB       CYS  38  -4.453   0.783  -1.810
   18   2HB   CYS  38          2HB       CYS  38  -4.029   0.674  -3.507
   19    QB   CYS  38           QB       CYS  38  -4.241   0.728  -2.658
   20    H    THR  39           H        THR  39  -5.677   4.855  -2.845
   21    HA   THR  39           HA       THR  39  -5.119   5.396  -5.625
   22    HB   THR  39           HB       THR  39  -5.953   6.997  -3.168
   23    HG1  THR  39          1HG       THR  39  -7.840   6.483  -4.200
   24   1HG2  THR  39          1HG2      THR  39  -5.429   8.034  -6.005
   25   2HG2  THR  39          2HG2      THR  39  -6.189   8.957  -4.685
   26   3HG2  THR  39          3HG2      THR  39  -4.478   8.478  -4.567
   27    MG   THR  39           QG2      THR  39  -5.366   8.490  -5.085
   28    H    ASN  40           H        ASN  40  -3.317   5.122  -2.666
   29    HA   ASN  40           HA       ASN  40  -1.362   6.999  -3.157
   30   1HB   ASN  40          1HB       ASN  40  -1.715   5.624  -1.027
   31   2HB   ASN  40          2HB       ASN  40  -0.992   4.254  -1.847
   32   1HD2  ASN  40          1HD2      ASN  40   0.478   4.430   0.009
   33   2HD2  ASN  40          2HD2      ASN  40   1.873   5.450  -0.108
   34    QB   ASN  40           QB       ASN  40  -1.354   4.939  -1.437
   35    QD   ASN  40           QD2      ASN  40   1.176   4.940  -0.050
   36    H    ALA  41           H        ALA  41  -0.500   7.017  -5.291
   37    HA   ALA  41           HA       ALA  41   0.087   4.620  -6.689
   38   1HB   ALA  41          1HB       ALA  41   0.554   6.037  -8.447
   39   2HB   ALA  41          2HB       ALA  41  -0.428   7.134  -7.447
   40   3HB   ALA  41          3HB       ALA  41   1.348   7.244  -7.407
   41    MB   ALA  41           QB       ALA  41   0.492   6.805  -7.767
   42    H    ALA  42           H        ALA  42   1.567   6.151  -4.047
   43    HA   ALA  42           HA       ALA  42   4.285   5.692  -4.815
   44   1HB   ALA  42          1HB       ALA  42   4.769   6.825  -2.889
   45   2HB   ALA  42          2HB       ALA  42   3.064   7.319  -3.019
   46   3HB   ALA  42          3HB       ALA  42   3.522   5.974  -1.947
   47    MB   ALA  42           QB       ALA  42   3.785   6.706  -2.619
   48    H    CYS  43           H        CYS  43   1.742   3.625  -4.173
   49    HA   CYS  43           HA       CYS  43   3.294   1.772  -2.580
   50   1HB   CYS  43          1HB       CYS  43   0.422   1.966  -3.418
   51   2HB   CYS  43          2HB       CYS  43   1.068   0.386  -3.024
   52    QB   CYS  43           QB       CYS  43   0.745   1.176  -3.221
   53    H    LYS  44           H        LYS  44   4.234  -0.112  -3.434
   54    HA   LYS  44           HA       LYS  44   3.823  -0.534  -6.312
   55   1HB   LYS  44          1HB       LYS  44   6.111   0.480  -5.308
   56   2HB   LYS  44          2HB       LYS  44   6.458  -1.226  -5.113
   57   1HG   LYS  44          1HG       LYS  44   7.244  -0.629  -7.310
   58   2HG   LYS  44          2HG       LYS  44   5.781  -1.564  -7.552
   59   1HD   LYS  44          1HD       LYS  44   4.474   0.387  -8.048
   60   2HD   LYS  44          2HD       LYS  44   5.676   1.470  -7.375
   61   1HE   LYS  44          1HE       LYS  44   6.463  -0.295  -9.702
   62   2HE   LYS  44          2HE       LYS  44   5.473   1.116 -10.019
   63   1HZ   LYS  44          1HZ       LYS  44   8.146   1.033  -8.833
   64   2HZ   LYS  44          2HZ       LYS  44   7.652   1.840 -10.164
   65   3HZ   LYS  44          3HZ       LYS  44   7.193   2.351  -8.682
   66    QB   LYS  44           QB       LYS  44   6.285  -0.373  -5.211
   67    QD   LYS  44           QD       LYS  44   5.075   0.928  -7.711
   68    QG   LYS  44           QG       LYS  44   6.512  -1.096  -7.431
   69    QE   LYS  44           QE       LYS  44   5.968   0.410  -9.860
   70    QZ   LYS  44           QZ       LYS  44   7.664   1.742  -9.226
   71    H    CYS  45           H        CYS  45   2.037  -1.879  -5.094
   72    HA   CYS  45           HA       CYS  45   3.202  -4.393  -4.182
   73   1HB   CYS  45          1HB       CYS  45   0.262  -3.952  -4.023
   74   2HB   CYS  45          2HB       CYS  45   1.347  -4.737  -2.893
   75    QB   CYS  45           QB       CYS  45   0.805  -4.345  -3.458
   76    H    ALA  46           H        ALA  46   1.683  -6.371  -4.913
   77    HA   ALA  46           HA       ALA  46   1.018  -5.966  -7.748
   78   1HB   ALA  46          1HB       ALA  46   3.186  -7.144  -7.459
   79   2HB   ALA  46          2HB       ALA  46   2.369  -8.379  -6.471
   80   3HB   ALA  46          3HB       ALA  46   1.948  -8.193  -8.191
   81    MB   ALA  46           QB       ALA  46   2.501  -7.906  -7.374
   82    H    ASN  47           H        ASN  47  -0.637  -7.495  -8.573
   83    HA   ASN  47           HA       ASN  47  -2.896  -7.486  -7.226
   84   1HB   ASN  47          1HB       ASN  47  -2.049  -8.652  -9.577
   85   2HB   ASN  47          2HB       ASN  47  -2.397 -10.089  -8.636
   86   1HD2  ASN  47          1HD2      ASN  47  -4.098 -10.574 -10.047
   87   2HD2  ASN  47          2HD2      ASN  47  -5.635  -9.780  -9.959
   88    QB   ASN  47           QB       ASN  47  -2.223  -9.371  -9.106
   89    QD   ASN  47           QD2      ASN  47  -4.866 -10.177 -10.003
   90    H    GLY  48           H        GLY  48  -2.930  -7.995  -4.986
   91   1HA   GLY  48          1HA       GLY  48  -3.377 -10.468  -4.028
   92   2HA   GLY  48          2HA       GLY  48  -1.627 -10.386  -4.004
   93    QA   GLY  48           QA       GLY  48  -2.502 -10.427  -4.016
   94    H    CYS  49           H        CYS  49  -1.492  -7.449  -3.544
   95    HA   CYS  49           HA       CYS  49  -1.527  -7.504  -0.756
   96   1HB   CYS  49          1HB       CYS  49  -0.220  -5.990  -2.493
   97   2HB   CYS  49          2HB       CYS  49  -1.573  -4.903  -2.253
   98    QB   CYS  49           QB       CYS  49  -0.897  -5.447  -2.373
   99    H    LYS  50           H        LYS  50  -3.027  -6.617   0.754
  100    HA   LYS  50           HA       LYS  50  -5.691  -6.224  -0.356
  101   1HB   LYS  50          1HB       LYS  50  -5.334  -7.913   1.424
  102   2HB   LYS  50          2HB       LYS  50  -4.792  -6.649   2.509
  103   1HG   LYS  50          1HG       LYS  50  -6.923  -5.765   2.785
  104   2HG   LYS  50          2HG       LYS  50  -7.428  -6.179   1.159
  105   1HD   LYS  50          1HD       LYS  50  -7.444  -8.632   1.875
  106   2HD   LYS  50          2HD       LYS  50  -7.143  -8.098   3.516
  107   1HE   LYS  50          1HE       LYS  50  -9.336  -6.536   2.466
  108   2HE   LYS  50          2HE       LYS  50  -9.661  -8.221   2.113
  109   1HZ   LYS  50          1HZ       LYS  50  -9.358  -8.743   4.402
  110   2HZ   LYS  50          2HZ       LYS  50  -8.893  -7.221   4.767
  111   3HZ   LYS  50          3HZ       LYS  50 -10.431  -7.516   4.302
  112    QB   LYS  50           QB       LYS  50  -5.063  -7.281   1.966
  113    QD   LYS  50           QD       LYS  50  -7.293  -8.365   2.696
  114    QG   LYS  50           QG       LYS  50  -7.176  -5.972   1.972
  115    QE   LYS  50           QE       LYS  50  -9.498  -7.379   2.290
  116    QZ   LYS  50           QZ       LYS  50  -9.560  -7.827   4.490
  117    H    CYS  51           H        CYS  51  -3.904  -4.150  -0.974
  118    HA   CYS  51           HA       CYS  51  -4.099  -2.114   1.005
  119   1HB   CYS  51          1HB       CYS  51  -2.714  -2.512  -1.503
  120   2HB   CYS  51          2HB       CYS  51  -3.503  -0.948  -1.506
  121    QB   CYS  51           QB       CYS  51  -3.109  -1.730  -1.504
  122    H    GLY  52           H        GLY  52  -6.618  -2.774   1.019
  123   1HA   GLY  52          1HA       GLY  52  -8.015  -1.082  -0.966
  124   2HA   GLY  52          2HA       GLY  52  -8.688  -2.512  -0.209
  125    QA   GLY  52           QA       GLY  52  -8.351  -1.797  -0.587
  126    H    SER  53           H        SER  53  -7.668  -2.023   2.498
  127    HA   SER  53           HA       SER  53  -8.734   0.550   3.192
  128   1HB   SER  53          1HB       SER  53 -10.508  -1.564   3.160
  129   2HB   SER  53          2HB       SER  53  -9.934  -1.638   4.814
  130    HG   SER  53           HG       SER  53 -10.507   0.632   5.052
  131    QB   SER  53           QB       SER  53 -10.221  -1.601   3.987
  132    H    GLY  54           H        GLY  54  -6.093  -0.268   3.335
  133   1HA   GLY  54          1HA       GLY  54  -5.554  -0.060   6.134
  134   2HA   GLY  54          2HA       GLY  54  -5.200  -1.664   5.524
  135    QA   GLY  54           QA       GLY  54  -5.377  -0.862   5.829
  136    H    CYS  55           H        CYS  55  -4.877   1.650   4.058
  137    HA   CYS  55           HA       CYS  55  -2.318   0.912   3.013
  138   1HB   CYS  55          1HB       CYS  55  -4.014   2.344   1.797
  139   2HB   CYS  55          2HB       CYS  55  -3.653   3.634   2.926
  140    QB   CYS  55           QB       CYS  55  -3.833   2.989   2.361
  141    H    SER  56           H        SER  56  -0.286   1.896   3.634
  142    HA   SER  56           HA       SER  56  -0.305   3.712   5.836
  143   1HB   SER  56          1HB       SER  56   0.048   0.859   6.278
  144   2HB   SER  56          2HB       SER  56   1.530   1.701   6.686
  145    HG   SER  56           HG       SER  56  -0.970   1.748   7.958
  146    QB   SER  56           QB       SER  56   0.789   1.280   6.482
  147    H    CYS  57           H        CYS  57   0.542   4.587   3.555
  148    HA   CYS  57           HA       CYS  57   3.421   4.543   3.780
  149   1HB   CYS  57          1HB       CYS  57   2.057   3.825   1.163
  150   2HB   CYS  57          2HB       CYS  57   3.771   4.124   1.374
  151    QB   CYS  57           QB       CYS  57   2.914   3.975   1.269
  152    H    THR  58           H        THR  58   4.367   6.422   2.551
  153    HA   THR  58           HA       THR  58   2.325   8.502   2.113
  154    HB   THR  58           HB       THR  58   3.725  10.005   3.256
  155    HG1  THR  58          1HG       THR  58   5.772   9.920   2.421
  156   1HG2  THR  58          1HG2      THR  58   3.264   7.840   4.729
  157   2HG2  THR  58          2HG2      THR  58   4.995   7.522   4.458
  158   3HG2  THR  58          3HG2      THR  58   4.481   9.018   5.275
  159    MG   THR  58           QG2      THR  58   4.247   8.127   4.820
  160    H    GLU  59           H        GLU  59   3.650  10.431   0.824
  161    HA   GLU  59           HA       GLU  59   3.935   9.249  -1.730
  162   1HB   GLU  59          1HB       GLU  59   2.845  11.412  -1.524
  163   2HB   GLU  59          2HB       GLU  59   4.239  12.107  -0.722
  164   1HG   GLU  59          1HG       GLU  59   5.539  11.407  -2.919
  165   2HG   GLU  59          2HG       GLU  59   3.941  11.313  -3.634
  166    QB   GLU  59           QB       GLU  59   3.542  11.760  -1.123
  167    QG   GLU  59           QG       GLU  59   4.740  11.360  -3.276
  168    H    GLY  60           H        GLY  60   5.789   7.853  -1.556
  169   1HA   GLY  60          1HA       GLY  60   8.016   7.878  -2.447
  170   2HA   GLY  60          2HA       GLY  60   8.345   9.335  -1.530
  171    QA   GLY  60           QA       GLY  60   8.181   8.606  -1.989
  172    H    ASN  61           H        ASN  61   6.359   6.973   0.112
  173    HA   ASN  61           HA       ASN  61   8.681   5.760   1.326
  174   1HB   ASN  61          1HB       ASN  61   6.448   7.058   2.974
  175   2HB   ASN  61          2HB       ASN  61   7.851   6.229   3.619
  176   1HD2  ASN  61          1HD2      ASN  61   7.043   8.807   1.296
  177   2HD2  ASN  61          2HD2      ASN  61   8.290   9.918   1.758
  178    QB   ASN  61           QB       ASN  61   7.150   6.643   3.297
  179    QD   ASN  61           QD2      ASN  61   7.667   9.363   1.527
  180    H    CYS  62           H        CYS  62   7.910   3.784   0.288
  181    HA   CYS  62           HA       CYS  62   5.320   2.858   1.299
  182   1HB   CYS  62          1HB       CYS  62   5.089   2.979  -1.039
  183   2HB   CYS  62          2HB       CYS  62   6.709   2.383  -1.336
  184    QB   CYS  62           QB       CYS  62   5.899   2.681  -1.187
  185    H    ALA  63           H        ALA  63   5.509   1.260   2.831
  186    HA   ALA  63           HA       ALA  63   7.792  -0.558   2.602
  187   1HB   ALA  63          1HB       ALA  63   7.089   1.293   4.842
  188   2HB   ALA  63          2HB       ALA  63   7.612  -0.351   5.283
  189   3HB   ALA  63          3HB       ALA  63   8.678   0.692   4.312
  190    MB   ALA  63           QB       ALA  63   7.793   0.545   4.812
  191    H    CYS  64           H        CYS  64   5.567  -1.414   1.498
  192    HA   CYS  64           HA       CYS  64   3.666  -2.409   3.348
  193   1HB   CYS  64          1HB       CYS  64   4.114  -2.577   0.407
  194   2HB   CYS  64          2HB       CYS  64   3.187  -3.877   1.130
  195    QB   CYS  64           QB       CYS  64   3.650  -3.227   0.769

  No H/Q in entry =         195