*HEADER    METALLOTHIONEIN                         24-JUN-99   1QJK
*TITLE     METALLOTHIONEIN MTA FROM SEA URCHIN (ALPHA DOMAIN)
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: METALLOTHIONEIN;
*COMPND   3 CHAIN: A;
*COMPND   4 FRAGMENT: ALPHA DOMAIN;
*COMPND   5 ENGINEERED: YES;
*COMPND   6 BIOLOGICAL_UNIT: MONOMER;
*COMPND   7 OTHER_DETAILS: CADMIUM 4-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 1QJK    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)
# ------------------------------------

  3 ASP- 
         HA      4 VAL  HN      2.40                
         HB2     4 VAL  QG1     6.66                
         HB2     4 VAL  QG2     6.66                
         HB3     4 VAL  QG1     6.66                
         HB3     4 VAL  QG2     6.66                
         QB      4 VAL  QQG     5.48                
  4 VAL  
         HN      4 VAL  HB      3.10                
         HN     10 THR  QG2     6.03                
         HA      5 LYS+ HN      2.71                
         HA      6 CYSS HN      5.00                
         HA     24 VAL  HA      3.39                
         HA     24 VAL  QQG     7.59                
         HB      5 LYS+ HN      2.89                
         HB      6 CYSS HN      2.95                
         HB      6 CYSS HB3     4.61                
         HB     10 THR  QG2     6.03                
         HB     23 CYSS QB      5.80                
         QG1     5 LYS+ HN      6.03                
         QG1     6 CYSS HN      6.03                
         QG1     6 CYSS HB3     6.03                
         QG1     9 CYSS QB      6.43                
         QG1    10 THR  HN      6.03                
         QG1    23 CYSS HB2     7.78                
         QG1    23 CYSS HB3     7.78                
         QG2     5 LYS+ HN      6.03                
         QG2     6 CYSS HN      6.03                
         QG2     6 CYSS HB3     6.03                
         QG2     9 CYSS QB      6.43                
         QG2    10 THR  HN      6.03                
         QG2    23 CYSS HB2     7.78                
         QG2    23 CYSS HB3     7.78                
         QQG     6 CYSS HB2     7.59                
         QQG     9 CYSS HN      7.59                
         QQG     9 CYSS QB      6.01                
         QQG    10 THR  HA      7.59                
         QQG    23 CYSS QB      6.34                
         QQG    24 VAL  HN      7.59                
  5 LYS+ 
         HN      5 LYS+ QB      3.64                
         HN      5 LYS+ HG2     4.12                
         HN      5 LYS+ HG3     4.12                
         HN      5 LYS+ QG      3.34                
         HN      5 LYS+ QD      4.99                
         HN      6 CYSS HN      2.40                
         HN      6 CYSS HB3     5.00                
         HN     24 VAL  HA      3.47                
         HN     24 VAL  QG1     6.03                
         HN     24 VAL  QG2     6.03                
         HA      5 LYS+ QD      4.52                
         HA      6 CYSS HN      3.54                
         HB2    26 GLY  HA1     5.01                
         HB2    26 GLY  HA2     5.01                
         HB3    26 GLY  HA1     5.01                
         HB3    26 GLY  HA2     5.01                
         QB     25 THR  HA      5.18                
         QB     26 GLY  QA      4.46                
         QG      6 CYSS HN      5.49                
  6 CYSS 
         HN      6 CYSS HB2     2.61                
         HN      6 CYSS HB3     2.58                
         HN      7 VAL  HN      5.00                
         HN     23 CYSS HA      5.00                
         HN     24 VAL  HA      5.00                
         HN     26 GLY  QA      5.88                
         HA      6 CYSS HB2     2.66                
         HA      7 VAL  HN      2.58                
         HA      7 VAL  QQG     7.59                
         HA      8 CYSS HN      5.00                
         HA     23 CYSS HA      5.00                
         CB      9 CYSS M       3.84  5.00E+00                 
         CB     15 CYSS M       3.84  5.00E+00                 
         HB2     7 VAL  HN      5.00                
         HB2     9 CYSS HN      5.00                
         HB3     9 CYSS HN      3.47                
         HB3    23 CYSS HA      3.05                
         SG      9 CYSS SG      4.45  5.00E+00                 
         SG      9 CYSS M       2.60  5.00E+00                 
         SG     15 CYSS SG      4.45  5.00E+00                 
         SG     15 CYSS M       2.60  5.00E+00                 
         SG     23 CYSS SG      4.45  5.00E+00                 
         SG     28 CYSS SG      4.45  5.00E+00                 
         SG     29 CYSS SG      4.45  5.00E+00                 
         SG     34 CYSS SG      4.45  5.00E+00                 
         M       9 CYSS M       4.45  5.00E+00                 
         M      15 CYSS M       4.45  5.00E+00                 
         M      28 CYSS M       0.10  5.00E+00                 
         M      29 CYSS M       0.10  5.00E+00                 
         M      34 CYSS CB      3.84  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.45  5.00E+00                 
  7 VAL  
         HN      7 VAL  HB      2.45                
         HN      7 VAL  QQG     4.30                
         HN      8 CYSS HN      3.05                
         HN     29 CYSS QB      5.88                
         HA      8 CYSS HN      3.54                
         HA     10 THR  HN      3.67                
         HA     10 THR  HB      2.71                
         HA     11 GLU- HN      5.00                
         HB      8 CYSS HN      2.97                
         HB      8 CYSS HA      5.00                
         QG1     8 CYSS HN      6.03                
         QG2     8 CYSS HN      6.03                
         QQG    10 THR  HN      7.59                
         QQG    10 THR  HB      7.59                
         QQG    11 GLU- HN      7.59                
         QQG    29 CYSS QB      8.47                
  8 CYSS 
         HN      8 CYSS HA      2.82                
         HN      8 CYSS HB2     3.02                
         HN      8 CYSS HB3     3.26                
         HN      9 CYSS HN      2.84                
         HN     10 THR  HN      5.00                
         HA      9 CYSS HN      3.49                
         HA     11 GLU- HN      5.00                
         HA     13 LYS+ HN      5.00                
         HA     13 LYS+ QB      5.88                
         HA     13 LYS+ QG      5.15                
         HA     13 LYS+ QD      4.55                
         HB2     9 CYSS HN      3.39                
         HB3     9 CYSS HN      5.00                
         HB3    13 LYS+ QB      5.52                
         HB3    13 LYS+ QG      5.88                
         HB3    15 CYSS HA      5.00                
         SG     15 CYSS SG      4.45  5.00E+00                 
         SG     34 CYSS SG      4.45  5.00E+00                 
         SG     35 CYSS SG      4.45  5.00E+00                 
         M      15 CYSS CB      3.84  5.00E+00                 
         M      15 CYSS SG      2.60  5.00E+00                 
         M      15 CYSS M       4.45  5.00E+00                 
         M      34 CYSS M       0.10  5.00E+00                 
         M      35 CYSS M       0.10  5.00E+00                 
  9 CYSS 
         HN      9 CYSS HA      2.87                
         HN      9 CYSS QB      3.40                
         HN     10 THR  HN      2.79                
         HN     10 THR  QG2     6.03                
         HA     13 LYS+ HN      5.00                
         QB     10 THR  HN      6.00                
         QB     18 PHE  QD      8.12                
         SG     15 CYSS SG      4.45  5.00E+00                 
         SG     23 CYSS SG      4.45  5.00E+00                 
         M      15 CYSS M       0.10  5.00E+00                 
         M      23 CYSS CB      3.84  5.00E+00                 
         M      23 CYSS SG      2.60  5.00E+00                 
         M      23 CYSS M       4.45  5.00E+00                 
 10 THR  
         HN     10 THR  HA      2.74                
         HN     10 THR  HB      2.87                
         HN     11 GLU- HN      2.71                
         HA     11 GLU- HN      3.28                
         QG2    11 GLU- HN      6.03                
         QG2    11 GLU- QG      6.91                
 11 GLU- 
         HN     11 GLU- HB2     3.08                
         HN     11 GLU- HB3     3.08                
         HN     11 GLU- QB      2.62                
         HN     11 GLU- HG2     5.00                
         HN     11 GLU- HG3     5.00                
         HN     11 GLU- QG      4.35                
         HN     12 GLY  HN      2.84                
         HN     13 LYS+ QG      5.88                
         HA     11 GLU- HG2     3.15                
         HA     11 GLU- HG3     3.15                
         HA     11 GLU- QG      2.95                
         HB2    12 GLY  HN      5.00                
         HB3    12 GLY  HN      5.00                
         QB     12 GLY  HN      4.19                
         QB     13 LYS+ HN      5.88                
         QB     13 LYS+ QG      5.64                
         QB     13 LYS+ QE      6.63                
         QG     13 LYS+ QE      6.76                
 12 GLY  
         HN     12 GLY  QA      2.66                
         HN     13 LYS+ HN      2.56                
         HN     13 LYS+ QG      5.88                
 13 LYS+ 
         HN     13 LYS+ QB      3.48                
         HN     13 LYS+ QG      4.11                
         HN     13 LYS+ QD      4.39                
         HA     14 GLU- HN      2.92                
         QB     13 LYS+ QD      3.57                
         QB     14 GLU- HN      3.46                
         QG     14 GLU- HN      5.62                
         QD     14 GLU- HN      4.78                
 14 GLU- 
         HN     14 GLU- HB2     3.54                
         HN     14 GLU- HB3     3.54                
         HN     14 GLU- QB      3.33                
         HN     14 GLU- QG      3.46                
         HA     14 GLU- QG      3.67                
         HA     15 CYSS HN      2.40                
         HA     15 CYSS HA      5.00                
         HB2    15 CYSS HN      5.00                
         HB3    15 CYSS HN      5.00                
         QB     15 CYSS HN      4.28                
         QG     15 CYSS HN      4.89                
         QG     15 CYSS HA      5.88                
 15 CYSS 
         HN     15 CYSS HB2     3.08                
         HN     15 CYSS HB3     2.71                
         HN     16 ALA  HN      5.00                
         HN     18 PHE  HB2     3.67                
         HN     18 PHE  QD      7.12                
         HA     15 CYSS HB2     2.92                
         HA     16 ALA  HN      2.40                
         HA     16 ALA  HA      5.00                
         HA     16 ALA  QB      6.03                
         HA     17 CYSS HN      5.00                
         HA     35 CYSS QB      5.88                
         CB     34 CYSS M       3.84  5.00E+00                 
         CB     35 CYSS M       3.84  5.00E+00                 
         HB2    16 ALA  HN      5.00                
         HB2    18 PHE  HN      5.00                
         HB2    18 PHE  QD      7.12                
         HB3    16 ALA  HN      5.00                
         SG     23 CYSS SG      4.45  5.00E+00                 
         SG     34 CYSS SG      4.45  5.00E+00                 
         SG     34 CYSS M       2.60  5.00E+00                 
         SG     35 CYSS SG      4.45  5.00E+00                 
         SG     35 CYSS M       2.60  5.00E+00                 
         M      23 CYSS CB      3.84  5.00E+00                 
         M      23 CYSS SG      2.60  5.00E+00                 
         M      23 CYSS M       4.45  5.00E+00                 
         M      34 CYSS M       4.45  5.00E+00                 
         M      35 CYSS M       4.45  5.00E+00                 
 16 ALA  
         HN     16 ALA  HA      2.89                
         HN     17 CYSS HN      2.95                
         HN     18 PHE  HN      5.00                
         HN     35 CYSS QB      5.33                
         HA     17 CYSS HN      3.39                
         HA     18 PHE  HN      3.65                
         QB     17 CYSS HA      6.03                
         QB     17 CYSS QB      6.91                
         QB     18 PHE  HN      6.03                
         QB     35 CYSS QB      6.90                
         QB     36 GLY  HN      6.03                
         QB     37 ILE  QD1     7.06                
 17 CYSS 
         HN     17 CYSS HB2     3.80                
         HN     17 CYSS HB3     3.80                
         HN     17 CYSS QB      3.62                
         HN     18 PHE  HN      2.53                
         HN     18 PHE  HA      5.00                
         HN     18 PHE  HB2     5.00                
         HN     18 PHE  HB3     5.00                
         HA     17 CYSS HB2     2.56                
         HA     17 CYSS HB3     2.56                
         HA     18 PHE  HN      3.34                
         HA     20 GLN  HE21    5.00                
         HA     20 GLN  HE22    5.00                
         HA     20 GLN  QE2     4.69                
         HB2    20 GLN  HE21    6.73                
         HB2    20 GLN  HE22    6.73                
         HB3    20 GLN  HE21    6.73                
         HB3    20 GLN  HE22    6.73                
         QB     18 PHE  HN      5.88                
         QB     20 GLN  QE2     5.34                
         SG     22 CYSS SG      4.45  5.00E+00                 
         SG     23 CYSS SG      4.45  5.00E+00                 
         SG     28 CYSS SG      4.45  5.00E+00                 
         M      22 CYSS M       0.10  5.00E+00                 
         M      23 CYSS M       0.10  5.00E+00                 
         M      28 CYSS CB      3.84  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.45  5.00E+00                 
 18 PHE  
         HN     18 PHE  HA      2.79                
         HN     18 PHE  HB2     2.79                
         HN     18 PHE  HB3     2.61                
         HA     19 GLY  HN      2.56                
         HA     19 GLY  QA      5.88                
         HA     20 GLN  HN      3.99                
         HB2    19 GLY  HN      3.78                
         HB3    20 GLN  QE2     5.87                
         QD     19 GLY  HN      6.97                
 19 GLY  
         HN     19 GLY  HA1     2.84                
         HN     19 GLY  HA2     2.84                
         HN     19 GLY  QA      2.48                
         HN     20 GLN  HN      3.00                
         HN     20 GLN  HB2     5.00                
         HN     23 CYSS QB      5.88                
 20 GLN  
         HN     20 GLN  HB2     2.82                
         HN     20 GLN  HB3     3.67                
         HN     20 GLN  QG      4.13                
         HN     21 ASP- HN      5.00                
         HA     20 GLN  HB3     2.50                
         HA     21 ASP- HN      2.71                
         HB2    21 ASP- HN      3.34                
         HB2    22 CYSS HN      5.00                
         HB2    23 CYSS HN      3.80                
         HB3    21 ASP- HN      2.69                
         HB3    22 CYSS HN      2.97                
         HB3    23 CYSS HN      5.00                
         QG     21 ASP- HN      5.88                
         QG     22 CYSS HN      5.88                
 21 ASP- 
         HN     21 ASP- HA      2.84                
         HN     21 ASP- QB      3.59                
         HN     22 CYSS HN      3.18                
         HA     22 CYSS HN      3.44                
         HA     23 CYSS HN      3.65                
         HA     24 VAL  HN      3.15                
         HA     24 VAL  HB      2.95                
         HA     24 VAL  QG1     6.03                
         HA     24 VAL  QG2     6.03                
         HA     24 VAL  QQG     5.10                
         HA     25 THR  HN      5.00                
 22 CYSS 
         HN     22 CYSS HB3     2.92                
         HN     23 CYSS HN      2.82                
         HA     22 CYSS HB2     2.74                
         HA     22 CYSS HB3     2.58                
         HA     24 VAL  HN      5.00                
         HA     25 THR  HN      3.78                
         HA     26 GLY  HN      5.00                
         HB2    23 CYSS HN      5.00                
         HB2    28 CYSS HN      4.40                
         HB2    28 CYSS HA      4.27                
         HB3    23 CYSS HN      5.00                
         HB3    27 GLU- QG      5.88                
         SG     23 CYSS SG      4.45  5.00E+00                 
         SG     28 CYSS SG      4.45  5.00E+00                 
         M      23 CYSS M       0.10  5.00E+00                 
         M      28 CYSS CB      3.84  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.45  5.00E+00                 
 23 CYSS 
         HN     23 CYSS HA      2.79                
         HN     23 CYSS QB      3.38                
         HN     24 VAL  HA      5.00                
         HN     24 VAL  HB      5.00                
         HN     24 VAL  QQG     7.59                
         HA     23 CYSS QB      2.62                
         QB     24 VAL  HN      3.85                
         QB     24 VAL  QQG     8.47                
         SG     28 CYSS SG      4.45  5.00E+00                 
         M      28 CYSS CB      3.84  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.45  5.00E+00                 
 24 VAL  
         HN     24 VAL  HA      2.76                
         HN     24 VAL  HB      2.40                
         HN     24 VAL  QQG     4.23                
         HN     25 THR  HN      2.89                
         HN     25 THR  QG2     6.03                
         HN     26 GLY  HN      3.65                
         HB     25 THR  HN      2.43                
         HB     25 THR  QG2     5.56                
         HB     26 GLY  HN      5.00                
         QG1    25 THR  HN      6.03                
         QG2    25 THR  HN      6.03                
         QQG    25 THR  HN      5.67                
         QQG    25 THR  HB      6.86                
 25 THR  
         HN     25 THR  HB      3.60                
         HN     25 THR  QG2     4.26                
         HN     26 GLY  HN      2.63                
         HN     26 GLY  QA      5.88                
         HN     27 GLU- HN      5.00                
         HA     25 THR  HB      2.40                
         HB     27 GLU- QB      6.00                
         HB     27 GLU- QG      5.64                
         QG2    26 GLY  HN      6.03                
         QG2    27 GLU- HN      6.03                
 26 GLY  
         HN     26 GLY  QA      2.63                
         HN     28 CYSS HN      5.00                
 27 GLU- 
         HN     27 GLU- QB      3.56                
         HN     27 GLU- QG      4.58                
         HN     28 CYSS HN      2.84                
         HA     28 CYSS HN      3.39                
         HA     29 CYSS HN      3.99                
         HA     30 LYS+ HN      3.80                
         HA     30 LYS+ QB      4.05                
         QB     28 CYSS HN      4.39                
         QG     28 CYSS HN      5.49                
         QG     28 CYSS HA      5.88                
 28 CYSS 
         HN     28 CYSS QB      3.68                
         HA     28 CYSS QB      2.62                
         HA     29 CYSS HN      3.15                
         QB     29 CYSS HN      5.88                
         SG     29 CYSS SG      4.45  5.00E+00                 
         SG     34 CYSS SG      4.45  5.00E+00                 
         M      29 CYSS M       0.10  5.00E+00                 
         M      34 CYSS CB      3.84  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.45  5.00E+00                 
 29 CYSS 
         HN     29 CYSS QB      3.40                
         HA     30 LYS+ HN      2.92                
         HA     33 THR  HN      5.00                
         HA     34 CYSS QB      4.16                
         HB2    30 LYS+ HN      5.00                
         HB3    30 LYS+ HN      5.00                
         QB     30 LYS+ QG      6.75                
         SG     34 CYSS SG      4.45  5.00E+00                 
         M      34 CYSS CB      3.84  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.45  5.00E+00                 
 30 LYS+ 
         HN     30 LYS+ QB      3.79                
         HN     30 LYS+ HG2     5.00                
         HN     30 LYS+ HG3     5.00                
         HN     30 LYS+ QG      4.32                
         HN     31 ASP- HN      3.52                
         HA     31 ASP- HN      2.63                
         QB     31 ASP- HN      4.75                
         HG2    31 ASP- HN      4.61                
         HG3    31 ASP- HN      4.61                
 31 ASP- 
         HN     31 ASP- HB2     3.60                
         HN     31 ASP- HB3     3.60                
         HN     31 ASP- QB      3.17                
         HN     32 GLY  HN      3.08                
         HA     32 GLY  HN      3.65                
         QB     33 THR  QG2     6.91                
 32 GLY  
         HN     32 GLY  HA1     2.84                
         HN     32 GLY  HA2     2.84                
         HN     32 GLY  QA      2.53                
         HN     33 THR  HN      3.02                
 33 THR  
         HA     33 THR  HB      2.95                
         HA     34 CYSS HN      3.00                
         HB     34 CYSS HN      3.80                
         QG2    34 CYSS HN      6.03                
 34 CYSS 
         HN     34 CYSS QB      3.61                
         HA     35 CYSS HN      3.54                
         QB     35 CYSS HN      3.67                
         SG     35 CYSS SG      4.45  5.00E+00                 
         M      35 CYSS M       0.10  5.00E+00                 
 35 CYSS 
         HN     35 CYSS HA      2.66                
         HN     36 GLY  QA      5.88                
         QB     36 GLY  HN      5.88                
 36 GLY  
         HN     37 ILE  HN      3.05                
         QA     37 ILE  QG2     6.90                
 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                
         HA     37 ILE  HB      2.82                
         HA     37 ILE  QG1     3.99 
         
                        
# Lower distance limits (DYANA format)
# ------------------------------------

  6 CYSS 
         CB      9 CYSS M       3.44  5.00E+00                 
         CB     15 CYSS M       3.44  5.00E+00                 
         SG      9 CYSS SG      4.05  5.00E+00                 
         SG      9 CYSS M       2.60  5.00E+00                 
         SG     15 CYSS SG      4.05  5.00E+00                 
         SG     15 CYSS M       2.60  5.00E+00                 
         SG     23 CYSS SG      4.05  5.00E+00                 
         SG     28 CYSS SG      4.05  5.00E+00                 
         SG     29 CYSS SG      4.05  5.00E+00                 
         SG     34 CYSS SG      4.05  5.00E+00                 
         M       9 CYSS M       4.05  5.00E+00                 
         M      15 CYSS M       4.05  5.00E+00                 
         M      34 CYSS CB      3.44  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.05  5.00E+00                 
  8 CYSS 
         SG     15 CYSS SG      4.05  5.00E+00                 
         SG     34 CYSS SG      4.05  5.00E+00                 
         SG     35 CYSS SG      4.05  5.00E+00                 
         M      15 CYSS CB      3.44  5.00E+00                 
         M      15 CYSS SG      2.60  5.00E+00                 
         M      15 CYSS M       4.05  5.00E+00                 
  9 CYSS 
         SG     15 CYSS SG      4.05  5.00E+00                 
         SG     23 CYSS SG      4.05  5.00E+00                 
         M      23 CYSS CB      3.44  5.00E+00                 
         M      23 CYSS SG      2.60  5.00E+00                 
         M      23 CYSS M       4.05  5.00E+00                 
 15 CYSS 
         CB     34 CYSS M       3.44  5.00E+00                 
         CB     35 CYSS M       3.44  5.00E+00                 
         SG     23 CYSS SG      4.05  5.00E+00                 
         SG     34 CYSS SG      4.05  5.00E+00                 
         SG     34 CYSS M       2.60  5.00E+00                 
         SG     35 CYSS SG      4.05  5.00E+00                 
         SG     35 CYSS M       2.60  5.00E+00                 
         M      23 CYSS CB      3.44  5.00E+00                 
         M      23 CYSS SG      2.60  5.00E+00                 
         M      23 CYSS M       4.05  5.00E+00                 
         M      34 CYSS M       4.05  5.00E+00                 
         M      35 CYSS M       4.05  5.00E+00                 
 17 CYSS 
         SG     22 CYSS SG      4.05  5.00E+00                 
         SG     23 CYSS SG      4.05  5.00E+00                 
         SG     28 CYSS SG      4.05  5.00E+00                 
         M      28 CYSS CB      3.44  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.05  5.00E+00                 
 22 CYSS 
         SG     23 CYSS SG      4.05  5.00E+00                 
         SG     28 CYSS SG      4.05  5.00E+00                 
         M      28 CYSS CB      3.44  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.05  5.00E+00                 
 23 CYSS 
         SG     28 CYSS SG      4.05  5.00E+00                 
         M      28 CYSS CB      3.44  5.00E+00                 
         M      28 CYSS SG      2.60  5.00E+00                 
         M      28 CYSS M       4.05  5.00E+00                 
 28 CYSS 
         SG     29 CYSS SG      4.05  5.00E+00                 
         SG     34 CYSS SG      4.05  5.00E+00                 
         M      34 CYSS CB      3.44  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.05  5.00E+00                 
 29 CYSS 
         SG     34 CYSS SG      4.05  5.00E+00                 
         M      34 CYSS CB      3.44  5.00E+00                 
         M      34 CYSS SG      2.60  5.00E+00                 
         M      34 CYSS M       4.05  5.00E+00                 
 34 CYSS 
         SG     35 CYSS SG      4.05  5.00E+00                 
         
                        
# Torsion angle constraints (DYANA format)
# ----------------------------------------

   3 ASP-  PHI      35.0   325.0
   3 ASP-  PSI      65.0   165.0
   4 VAL   PHI    -155.0   -75.0
   4 VAL   PSI     155.0   185.0
   4 VAL   CHI1   -155.0  -115.0
   5 LYS+  PHI    -165.0   -75.0
   5 LYS+  PSI     -55.0    55.0
   5 LYS+  CHI1    -25.0   175.0
   6 CYSS  PHI    -105.0   -35.0
   6 CYSS  PSI      55.0   175.0
   6 CYSS  CHI1    155.0   205.0
   7 VAL   PHI     -85.0   -45.0
   7 VAL   PSI     -95.0   -25.0
   7 VAL   CHI1     95.0   195.0
   8 CYSS  PHI    -165.0    45.0
   8 CYSS  PSI     145.0   355.0
   8 CYSS  CHI1     95.0   265.0
   9 CYSS  PHI      35.0   305.0
   9 CYSS  PSI     -85.0    85.0
  10 THR   PHI    -165.0    55.0
  10 THR   PSI      -5.0    65.0
  10 THR   CHI1    155.0   345.0
  11 GLU-  PHI    -115.0   -65.0
  11 GLU-  PSI     -75.0   -15.0
  11 GLU-  CHI1    125.0   225.0
  13 LYS+  PHI    -155.0   -75.0
  13 LYS+  PSI     175.0   205.0
  13 LYS+  CHI1   -175.0   -15.0
  14 GLU-  PHI     175.0   325.0
  14 GLU-  PSI     115.0   165.0
  14 GLU-  CHI1   -275.0    45.0
  15 CYSS  PHI    -135.0   -85.0
  15 CYSS  PSI      65.0   165.0
  15 CYSS  CHI1    155.0   205.0
  16 ALA   PHI      85.0   315.0
  16 ALA   PSI     -25.0    95.0
  17 CYSS  PHI    -145.0   -85.0
  17 CYSS  PSI     -15.0    55.0
  17 CYSS  CHI1     35.0    95.0
  18 PHE   PHI     -75.0   -35.0
  18 PHE   PSI     135.0   175.0
  18 PHE   CHI1    145.0   195.0
  20 GLN   PHI    -135.0   -75.0
  20 GLN   PSI     155.0   185.0
  20 GLN   CHI1    -75.0   -25.0
  21 ASP-  PHI      35.0   315.0
  21 ASP-  PSI    -105.0   105.0
  22 CYSS  PHI     -75.0    45.0
  22 CYSS  PSI     -75.0    35.0
  22 CYSS  CHI1     35.0   135.0
  23 CYSS  PHI     -85.0   -45.0
  23 CYSS  PSI    -175.0   -25.0
  23 CYSS  CHI1     95.0   315.0
  24 VAL   PHI     -85.0   -65.0
  24 VAL   PSI     -85.0   -45.0
  24 VAL   CHI1    135.0   185.0
  25 THR   PHI      55.0   305.0
  25 THR   PSI     -85.0    75.0
  25 THR   CHI1     55.0   185.0
  27 GLU-  PHI      35.0   315.0
  27 GLU-  PSI     -25.0    85.0
  28 CYSS  PHI      35.0   305.0
  28 CYSS  PSI       5.0   225.0
  28 CYSS  CHI1    -15.0   145.0
  29 CYSS  PHI    -145.0   -85.0
  29 CYSS  PSI      25.0   205.0
  29 CYSS  CHI1    125.0   275.0
  30 LYS+  PHI      35.0   275.0
  30 LYS+  PSI      45.0   115.0
  31 ASP-  PHI    -155.0   -75.0
  31 ASP-  PSI    -105.0    85.0
  31 ASP-  CHI1    145.0   335.0
  33 THR   PHI      45.0   285.0
  33 THR   PSI     105.0   215.0
  33 THR   CHI1    -55.0   295.0
  34 CYSS  PHI    -185.0    55.0
  34 CYSS  PSI     165.0   325.0
  34 CYSS  CHI1    115.0   335.0
  35 CYSS  PHI      35.0    85.0
  35 CYSS  PSI     -15.0   285.0
  37 ILE   PHI    -145.0   -35.0
  37 ILE   PSI    -105.0   225.0
  37 ILE   CHI1    155.0   255.0
  Entry H atom name         Submitted Coord H atom name
    1    HA   PRO   2           HA       PRO   2  -8.127  -0.466  -8.599
    2   1HB   PRO   2          1HB       PRO   2 -10.470  -0.908  -9.934
    3   2HB   PRO   2          2HB       PRO   2  -8.909  -0.860 -10.728
    4   1HG   PRO   2          1HG       PRO   2 -10.589  -3.206 -10.085
    5   2HG   PRO   2          2HG       PRO   2  -9.266  -3.084 -11.227
    6   1HD   PRO   2          1HD       PRO   2  -9.184  -4.299  -8.630
    7   2HD   PRO   2          2HD       PRO   2  -7.834  -4.073  -9.725
    8    QB   PRO   2           QB       PRO   2  -9.690  -0.884 -10.331
    9    QG   PRO   2           QG       PRO   2  -9.927  -3.145 -10.656
   10    QD   PRO   2           QD       PRO   2  -8.509  -4.186  -9.177
   11    H    ASP   3           H        ASP   3  -8.385  -1.430  -6.046
   12    HA   ASP   3           HA       ASP   3 -10.483   0.194  -5.198
   13   1HB   ASP   3          1HB       ASP   3 -10.929  -2.806  -5.221
   14   2HB   ASP   3          2HB       ASP   3 -11.652  -1.833  -3.955
   15    QB   ASP   3           QB       ASP   3 -11.290  -2.320  -4.588
   16    H    VAL   4           H        VAL   4  -8.318   0.796  -4.163
   17    HA   VAL   4           HA       VAL   4  -8.085  -0.533  -1.610
   18    HB   VAL   4           HB       VAL   4  -5.502  -0.154  -3.018
   19   1HG1  VAL   4          1HG1      VAL   4  -5.166  -2.430  -1.784
   20   2HG1  VAL   4          2HG1      VAL   4  -5.246  -0.924  -0.838
   21   3HG1  VAL   4          3HG1      VAL   4  -6.667  -1.991  -0.935
   22   1HG2  VAL   4          1HG2      VAL   4  -5.623  -2.382  -4.081
   23   2HG2  VAL   4          2HG2      VAL   4  -7.342  -2.492  -3.634
   24   3HG2  VAL   4          3HG2      VAL   4  -6.798  -1.241  -4.778
   25    MG1  VAL   4           QG1      VAL   4  -5.693  -1.782  -1.186
   26    MG2  VAL   4           QG2      VAL   4  -6.588  -2.038  -4.164
   27    QG   VAL   4           QQG      VAL   4  -6.141  -1.910  -2.675
   28    H    LYS   5           H        LYS   5  -6.200   0.731  -0.336
   29    HA   LYS   5           HA       LYS   5  -6.657   3.567  -0.951
   30   1HB   LYS   5          1HB       LYS   5  -5.884   2.693   1.793
   31   2HB   LYS   5          2HB       LYS   5  -6.905   4.022   1.279
   32   1HG   LYS   5          1HG       LYS   5  -7.719   1.094   0.994
   33   2HG   LYS   5          2HG       LYS   5  -8.122   2.063   2.397
   34   1HD   LYS   5          1HD       LYS   5  -8.848   3.616   0.097
   35   2HD   LYS   5          2HD       LYS   5  -9.430   1.989  -0.195
   36   1HE   LYS   5          1HE       LYS   5 -11.006   2.111   1.473
   37   2HE   LYS   5          2HE       LYS   5  -9.923   2.933   2.576
   38   1HZ   LYS   5          1HZ       LYS   5 -11.059   4.741   2.084
   39   2HZ   LYS   5          2HZ       LYS   5 -10.392   4.729   0.594
   40   3HZ   LYS   5          3HZ       LYS   5 -11.850   4.035   0.841
   41    QB   LYS   5           QB       LYS   5  -6.394   3.357   1.536
   42    QD   LYS   5           QD       LYS   5  -9.139   2.802  -0.049
   43    QG   LYS   5           QG       LYS   5  -7.920   1.578   1.695
   44    QE   LYS   5           QE       LYS   5 -10.465   2.522   2.024
   45    QZ   LYS   5           QZ       LYS   5 -11.100   4.502   1.173
   46    H    CYS   6           H        CYS   6  -4.344   0.972  -0.544
   47    HA   CYS   6           HA       CYS   6  -2.136   2.696  -0.028
   48   1HB   CYS   6          1HB       CYS   6  -1.983   0.468   0.813
   49   2HB   CYS   6          2HB       CYS   6  -2.360  -0.237  -0.746
   50    QB   CYS   6           QB       CYS   6  -2.171   0.115   0.033
   51    H    VAL   7           H        VAL   7  -2.404   4.270  -1.787
   52    HA   VAL   7           HA       VAL   7  -2.743   3.796  -4.418
   53    HB   VAL   7           HB       VAL   7  -0.911   5.773  -3.050
   54   1HG1  VAL   7          1HG1      VAL   7  -1.692   5.457  -5.933
   55   2HG1  VAL   7          2HG1      VAL   7  -1.473   7.090  -5.260
   56   3HG1  VAL   7          3HG1      VAL   7  -0.129   5.923  -5.220
   57   1HG2  VAL   7          1HG2      VAL   7  -3.472   6.657  -4.229
   58   2HG2  VAL   7          2HG2      VAL   7  -3.627   5.548  -2.845
   59   3HG2  VAL   7          3HG2      VAL   7  -2.718   7.069  -2.670
   60    MG1  VAL   7           QG1      VAL   7  -1.098   6.157  -5.471
   61    MG2  VAL   7           QG2      VAL   7  -3.272   6.425  -3.248
   62    QG   VAL   7           QQG      VAL   7  -2.185   6.291  -4.359
   63    H    CYS   8           H        CYS   8   0.038   2.944  -2.420
   64    HA   CYS   8           HA       CYS   8   2.039   2.791  -4.247
   65   1HB   CYS   8          1HB       CYS   8   1.800   2.086  -1.655
   66   2HB   CYS   8          2HB       CYS   8   1.790   0.487  -2.372
   67    QB   CYS   8           QB       CYS   8   1.795   1.286  -2.013
   68    H    CYS   9           H        CYS   9  -0.427   0.239  -3.423
   69    HA   CYS   9           HA       CYS   9   0.385  -1.278  -5.734
   70   1HB   CYS   9          1HB       CYS   9  -1.646  -1.790  -3.543
   71   2HB   CYS   9          2HB       CYS   9  -1.434  -2.858  -4.916
   72    QB   CYS   9           QB       CYS   9  -1.540  -2.324  -4.230
   73    H    THR  10           H        THR  10  -2.180   0.923  -4.592
   74    HA   THR  10           HA       THR  10  -4.039   0.343  -6.651
   75    HB   THR  10           HB       THR  10  -3.738   2.085  -4.317
   76    HG1  THR  10          1HG       THR  10  -5.855   1.355  -4.272
   77   1HG2  THR  10          1HG2      THR  10  -5.314   3.246  -6.661
   78   2HG2  THR  10          2HG2      THR  10  -5.038   3.981  -5.063
   79   3HG2  THR  10          3HG2      THR  10  -3.696   3.844  -6.223
   80    MG   THR  10           QG2      THR  10  -4.683   3.690  -5.982
   81    H    GLU  11           H        GLU  11  -0.944   1.631  -6.843
   82    HA   GLU  11           HA       GLU  11  -1.736   3.218  -9.158
   83   1HB   GLU  11          1HB       GLU  11  -0.573   4.486  -7.338
   84   2HB   GLU  11          2HB       GLU  11   0.812   3.424  -7.493
   85   1HG   GLU  11          1HG       GLU  11   1.216   4.163  -9.789
   86   2HG   GLU  11          2HG       GLU  11  -0.292   5.053  -9.824
   87    QB   GLU  11           QB       GLU  11   0.119   3.955  -7.416
   88    QG   GLU  11           QG       GLU  11   0.462   4.608  -9.806
   89    H    GLY  12           H        GLY  12   0.583   0.795  -7.841
   90   1HA   GLY  12          1HA       GLY  12   1.045  -1.108  -9.264
   91   2HA   GLY  12          2HA       GLY  12   1.162  -0.012 -10.626
   92    QA   GLY  12           QA       GLY  12   1.103  -0.560  -9.945
   93    H    LYS  13           H        LYS  13   2.432   1.252  -7.631
   94    HA   LYS  13           HA       LYS  13   5.062   1.292  -8.747
   95   1HB   LYS  13          1HB       LYS  13   4.389   2.106  -5.931
   96   2HB   LYS  13          2HB       LYS  13   5.591   2.769  -7.020
   97   1HG   LYS  13          1HG       LYS  13   3.093   3.072  -8.361
   98   2HG   LYS  13          2HG       LYS  13   2.789   3.525  -6.696
   99   1HD   LYS  13          1HD       LYS  13   3.935   5.474  -6.931
  100   2HD   LYS  13          2HD       LYS  13   5.338   4.645  -7.575
  101   1HE   LYS  13          1HE       LYS  13   3.096   4.743  -9.503
  102   2HE   LYS  13          2HE       LYS  13   3.630   6.338  -9.012
  103   1HZ   LYS  13          1HZ       LYS  13   5.765   4.526  -9.572
  104   2HZ   LYS  13          2HZ       LYS  13   4.822   4.845 -10.865
  105   3HZ   LYS  13          3HZ       LYS  13   5.550   6.068 -10.067
  106    QB   LYS  13           QB       LYS  13   4.990   2.438  -6.475
  107    QD   LYS  13           QD       LYS  13   4.636   5.059  -7.253
  108    QG   LYS  13           QG       LYS  13   2.941   3.299  -7.529
  109    QE   LYS  13           QE       LYS  13   3.363   5.540  -9.257
  110    QZ   LYS  13           QZ       LYS  13   5.379   5.146 -10.168
  111    H    GLU  14           H        GLU  14   6.920   0.762  -6.975
  112    HA   GLU  14           HA       GLU  14   6.649  -2.057  -6.636
  113   1HB   GLU  14          1HB       GLU  14   8.984  -2.082  -6.348
  114   2HB   GLU  14          2HB       GLU  14   8.745  -0.719  -7.423
  115   1HG   GLU  14          1HG       GLU  14   8.616   0.722  -5.234
  116   2HG   GLU  14          2HG       GLU  14   9.313  -0.673  -4.436
  117    QB   GLU  14           QB       GLU  14   8.864  -1.401  -6.886
  118    QG   GLU  14           QG       GLU  14   8.964   0.024  -4.835
  119    H    CYS  15           H        CYS  15   5.733  -2.958  -4.848
  120    HA   CYS  15           HA       CYS  15   5.902  -1.412  -2.370
  121   1HB   CYS  15          1HB       CYS  15   3.622  -2.112  -3.488
  122   2HB   CYS  15          2HB       CYS  15   3.957  -3.672  -2.764
  123    QB   CYS  15           QB       CYS  15   3.790  -2.892  -3.126
  124    H    ALA  16           H        ALA  16   6.434  -2.618  -0.390
  125    HA   ALA  16           HA       ALA  16   8.006  -5.021  -0.997
  126   1HB   ALA  16          1HB       ALA  16   8.730  -4.195   1.532
  127   2HB   ALA  16          2HB       ALA  16   9.575  -3.747   0.031
  128   3HB   ALA  16          3HB       ALA  16   8.360  -2.650   0.730
  129    MB   ALA  16           QB       ALA  16   8.888  -3.531   0.764
  130    H    CYS  17           H        CYS  17   5.068  -3.881   0.366
  131    HA   CYS  17           HA       CYS  17   4.863  -6.355   1.924
  132   1HB   CYS  17          1HB       CYS  17   3.161  -5.127   3.320
  133   2HB   CYS  17          2HB       CYS  17   4.815  -4.580   3.506
  134    QB   CYS  17           QB       CYS  17   3.988  -4.853   3.413
  135    H    PHE  18           H        PHE  18   4.377  -5.717  -1.006
  136    HA   PHE  18           HA       PHE  18   1.768  -5.272  -1.633
  137   1HB   PHE  18          1HB       PHE  18   3.454  -5.512  -3.359
  138   2HB   PHE  18          2HB       PHE  18   4.009  -7.044  -2.716
  139    HD1  PHE  18          1HD       PHE  18   3.051  -9.092  -3.436
  140    HE1  PHE  18          1HE       PHE  18   1.607 -10.309  -5.090
  141    HZ   PHE  18           HZ       PHE  18   0.011  -9.063  -6.472
  142    HE2  PHE  18          2HE       PHE  18  -0.174  -6.632  -6.239
  143    HD2  PHE  18          2HD       PHE  18   1.270  -5.416  -4.584
  144    QB   PHE  18           QB       PHE  18   3.732  -6.278  -3.038
  145    QD   PHE  18           QD       PHE  18   2.161  -7.254  -4.010
  146    QE   PHE  18           QE       PHE  18   0.716  -8.470  -5.664
  147    QR   PHE  18           QR       PHE  18   1.153  -8.102  -5.164
  148    H    GLY  19           H        GLY  19   0.030  -6.788  -2.344
  149   1HA   GLY  19          1HA       GLY  19  -1.457  -8.396  -1.835
  150   2HA   GLY  19          2HA       GLY  19  -0.083  -9.484  -1.817
  151    QA   GLY  19           QA       GLY  19  -0.770  -8.940  -1.826
  152    H    GLN  20           H        GLN  20  -1.234  -6.773   0.329
  153    HA   GLN  20           HA       GLN  20  -1.275  -8.712   2.491
  154   1HB   GLN  20          1HB       GLN  20   0.171  -6.035   2.486
  155   2HB   GLN  20          2HB       GLN  20  -0.284  -6.839   3.975
  156   1HG   GLN  20          1HG       GLN  20   0.965  -8.909   3.142
  157   2HG   GLN  20          2HG       GLN  20   1.542  -7.949   1.794
  158   1HE2  GLN  20          1HE2      GLN  20   3.670  -8.217   2.451
  159   2HE2  GLN  20          2HE2      GLN  20   4.363  -7.353   3.782
  160    QB   GLN  20           QB       GLN  20  -0.056  -6.437   3.230
  161    QG   GLN  20           QG       GLN  20   1.254  -8.429   2.468
  162    QE   GLN  20           QE2      GLN  20   4.016  -7.785   3.117
  163    H    ASP  21           H        ASP  21  -2.164  -7.236   4.591
  164    HA   ASP  21           HA       ASP  21  -4.709  -6.333   3.576
  165   1HB   ASP  21          1HB       ASP  21  -4.955  -7.871   5.373
  166   2HB   ASP  21          2HB       ASP  21  -3.629  -7.170   6.280
  167    QB   ASP  21           QB       ASP  21  -4.292  -7.521   5.827
  168    H    CYS  22           H        CYS  22  -1.725  -5.247   5.186
  169    HA   CYS  22           HA       CYS  22  -2.663  -2.863   6.269
  170   1HB   CYS  22          1HB       CYS  22  -0.241  -2.170   6.182
  171   2HB   CYS  22          2HB       CYS  22  -0.555  -3.687   7.003
  172    QB   CYS  22           QB       CYS  22  -0.398  -2.929   6.593
  173    H    CYS  23           H        CYS  23  -2.241  -3.954   3.004
  174    HA   CYS  23           HA       CYS  23  -1.675  -1.403   1.873
  175   1HB   CYS  23          1HB       CYS  23  -2.455  -4.085   0.715
  176   2HB   CYS  23          2HB       CYS  23  -2.341  -2.652  -0.288
  177    QB   CYS  23           QB       CYS  23  -2.398  -3.368   0.214
  178    H    VAL  24           H        VAL  24  -4.547  -3.514   2.442
  179    HA   VAL  24           HA       VAL  24  -6.370  -1.901   1.039
  180    HB   VAL  24           HB       VAL  24  -6.564  -4.031   3.151
  181   1HG1  VAL  24          1HG1      VAL  24  -9.144  -3.672   2.109
  182   2HG1  VAL  24          2HG1      VAL  24  -8.593  -3.323   3.765
  183   3HG1  VAL  24          3HG1      VAL  24  -8.582  -2.037   2.533
  184   1HG2  VAL  24          1HG2      VAL  24  -7.996  -4.873   0.990
  185   2HG2  VAL  24          2HG2      VAL  24  -6.765  -3.856   0.205
  186   3HG2  VAL  24          3HG2      VAL  24  -6.267  -5.210   1.247
  187    MG1  VAL  24           QG1      VAL  24  -8.773  -3.011   2.802
  188    MG2  VAL  24           QG2      VAL  24  -7.009  -4.646   0.814
  189    QG   VAL  24           QQG      VAL  24  -7.891  -3.829   1.808
  190    H    THR  25           H        THR  25  -5.854  -2.284   4.624
  191    HA   THR  25           HA       THR  25  -7.462  -0.119   5.329
  192    HB   THR  25           HB       THR  25  -6.847  -1.812   6.953
  193    HG1  THR  25          1HG       THR  25  -5.196   0.564   7.424
  194   1HG2  THR  25          1HG2      THR  25  -4.764  -2.764   6.648
  195   2HG2  THR  25          2HG2      THR  25  -4.106  -1.293   5.892
  196   3HG2  THR  25          3HG2      THR  25  -4.202  -1.416   7.666
  197    MG   THR  25           QG2      THR  25  -4.357  -1.824   6.736
  198    H    GLY  26           H        GLY  26  -4.249  -0.223   3.938
  199   1HA   GLY  26          1HA       GLY  26  -2.985   1.479   3.157
  200   2HA   GLY  26          2HA       GLY  26  -4.239   2.613   3.621
  201    QA   GLY  26           QA       GLY  26  -3.612   2.046   3.389
  202    H    GLU  27           H        GLU  27  -3.308   0.482   6.198
  203    HA   GLU  27           HA       GLU  27  -2.471   2.556   7.798
  204   1HB   GLU  27          1HB       GLU  27  -1.932   0.866   9.423
  205   2HB   GLU  27          2HB       GLU  27  -3.315   0.274   8.524
  206   1HG   GLU  27          1HG       GLU  27  -2.156  -1.569   7.899
  207   2HG   GLU  27          2HG       GLU  27  -0.946  -0.571   7.117
  208    QB   GLU  27           QB       GLU  27  -2.623   0.570   8.973
  209    QG   GLU  27           QG       GLU  27  -1.551  -1.070   7.508
  210    H    CYS  28           H        CYS  28  -0.834   0.992   5.213
  211    HA   CYS  28           HA       CYS  28   1.781   1.617   6.330
  212   1HB   CYS  28          1HB       CYS  28   2.678   0.364   4.400
  213   2HB   CYS  28          2HB       CYS  28   1.590  -0.603   5.374
  214    QB   CYS  28           QB       CYS  28   2.134  -0.119   4.887
  215    H    CYS  29           H        CYS  29  -0.616   3.357   5.063
  216    HA   CYS  29           HA       CYS  29   1.224   5.065   3.606
  217   1HB   CYS  29          1HB       CYS  29  -1.179   3.744   2.422
  218   2HB   CYS  29          2HB       CYS  29  -0.907   5.426   2.011
  219    QB   CYS  29           QB       CYS  29  -1.043   4.585   2.216
  220    H    LYS  30           H        LYS  30   0.120   5.088   6.321
  221    HA   LYS  30           HA       LYS  30  -1.158   7.668   6.195
  222   1HB   LYS  30          1HB       LYS  30  -3.075   7.014   7.585
  223   2HB   LYS  30          2HB       LYS  30  -3.105   6.240   6.013
  224   1HG   LYS  30          1HG       LYS  30  -1.949   4.217   7.125
  225   2HG   LYS  30          2HG       LYS  30  -2.270   4.989   8.665
  226   1HD   LYS  30          1HD       LYS  30  -4.721   5.064   7.167
  227   2HD   LYS  30          2HD       LYS  30  -4.076   3.442   7.008
  228   1HE   LYS  30          1HE       LYS  30  -3.665   3.735   9.660
  229   2HE   LYS  30          2HE       LYS  30  -4.967   4.897   9.494
  230   1HZ   LYS  30          1HZ       LYS  30  -5.075   2.074   9.365
  231   2HZ   LYS  30          2HZ       LYS  30  -6.287   3.147   9.588
  232   3HZ   LYS  30          3HZ       LYS  30  -5.808   2.757   8.075
  233    QB   LYS  30           QB       LYS  30  -3.090   6.627   6.799
  234    QD   LYS  30           QD       LYS  30  -4.399   4.253   7.088
  235    QG   LYS  30           QG       LYS  30  -2.110   4.603   7.895
  236    QE   LYS  30           QE       LYS  30  -4.316   4.316   9.577
  237    QZ   LYS  30           QZ       LYS  30  -5.723   2.659   9.009
  238    H    ASP  31           H        ASP  31   1.395   7.296   6.920
  239    HA   ASP  31           HA       ASP  31   1.227   7.774   9.748
  240   1HB   ASP  31          1HB       ASP  31   2.494   5.386   8.522
  241   2HB   ASP  31          2HB       ASP  31   3.570   6.267   9.589
  242    QB   ASP  31           QB       ASP  31   3.032   5.826   9.055
  243    H    GLY  32           H        GLY  32   3.479   7.207   6.934
  244   1HA   GLY  32          1HA       GLY  32   4.460   9.921   7.085
  245   2HA   GLY  32          2HA       GLY  32   5.625   8.710   7.583
  246    QA   GLY  32           QA       GLY  32   5.042   9.316   7.334
  247    H    THR  33           H        THR  33   5.012   6.539   5.883
  248    HA   THR  33           HA       THR  33   4.722   7.333   3.186
  249    HB   THR  33           HB       THR  33   6.975   8.337   3.641
  250    HG1  THR  33          1HG       THR  33   6.546   7.390   1.548
  251   1HG2  THR  33          1HG2      THR  33   8.848   7.023   4.290
  252   2HG2  THR  33          2HG2      THR  33   7.568   6.420   5.371
  253   3HG2  THR  33          3HG2      THR  33   8.016   5.494   3.918
  254    MG   THR  33           QG2      THR  33   8.144   6.312   4.526
  255    H    CYS  34           H        CYS  34   6.005   5.326   1.840
  256    HA   CYS  34           HA       CYS  34   5.089   2.926   3.245
  257   1HB   CYS  34          1HB       CYS  34   3.441   3.711   1.505
  258   2HB   CYS  34          2HB       CYS  34   4.673   3.448   0.286
  259    QB   CYS  34           QB       CYS  34   4.057   3.580   0.896
  260    H    CYS  35           H        CYS  35   6.140   0.896   2.248
  261    HA   CYS  35           HA       CYS  35   7.933  -0.241   1.701
  262   1HB   CYS  35          1HB       CYS  35   8.135   2.046  -0.223
  263   2HB   CYS  35          2HB       CYS  35   9.507   0.967  -0.078
  264    QB   CYS  35           QB       CYS  35   8.821   1.507  -0.150
  265    H    GLY  36           H        GLY  36  10.308  -0.401   2.153
  266   1HA   GLY  36          1HA       GLY  36  12.178   1.266   2.826
  267   2HA   GLY  36          2HA       GLY  36  11.098   1.588   4.167
  268    QA   GLY  36           QA       GLY  36  11.638   1.427   3.496
  269    H    ILE  37           H        ILE  37  12.149  -1.412   2.386
  270    HA   ILE  37           HA       ILE  37  11.918  -3.219   4.341
  271    HB   ILE  37           HB       ILE  37  13.504  -2.904   1.944
  272   1HG2  ILE  37          1HG2      ILE  37  15.242  -4.520   2.395
  273   2HG2  ILE  37          2HG2      ILE  37  15.391  -3.153   3.525
  274   3HG2  ILE  37          3HG2      ILE  37  14.694  -4.694   4.080
  275   1HG1  ILE  37          1HG1      ILE  37  11.440  -4.454   2.765
  276   2HG1  ILE  37          2HG1      ILE  37  12.447  -4.803   1.374
  277   1HD1  ILE  37          1HD1      ILE  37  13.914  -6.244   2.753
  278   2HD1  ILE  37          2HD1      ILE  37  12.948  -5.854   4.197
  279   3HD1  ILE  37          3HD1      ILE  37  12.221  -6.784   2.865
  280    MG   ILE  37           QG2      ILE  37  15.109  -4.122   3.333
  281    MD   ILE  37           QD1      ILE  37  13.027  -6.294   3.271
  282    QG   ILE  37           QG1      ILE  37  11.944  -4.629   2.069

  No H/Q in entry =         282