Secondary structure calculation program - copyright by David Keith Smith, 1989
 1iruJ.pdb                                                   
 1IRU  HYDROLASE  MOL_ID: 1;  MOL_ID: 1;  
 Sequence length -  204
             A       A K K                                                                        hydrogen bonding             Ooi's
 strk chain/ l amino u & S structure   bridge        dihedral angles                     donor    acceptor   donor    acceptor  N  N
 num  seq.no t acids t S + patterns   partners    phi    psi  omega  alpha kappa   tco to/energy fr/energy to/energy fr/energy  8 14
    1 J   2    SER S                    0    0  999.9  148.1 -178.4  999.9 999.9 999.9    0  0.0    0  0.0    0  0.0    0  0.0  4 21
    2 J   3    ILE I     t     > T +    0    0  -64.9  -45.3 -179.4   58.5 999.9  25.6    0  0.0    5 -1.7    0  0.0    0  0.0  6 28
    3 J   4    MET M   T T     3 TS+    0    0  -54.8  -39.8 -179.3   48.4 106.2  32.8    0  0.0    0  0.0    0  0.0    0  0.0 12 40
    4 J   5    SER S   T T     3 TS+    0    0  -91.2   21.4 -179.4  102.1  81.0  80.3    0  0.0    0  0.0    0  0.0    0  0.0 13 43
    5 J   6    TYR Y   S t     < TS+    0    0  -69.5  -43.9  179.3   19.4  98.8  22.5    2 -1.7   30 -2.2    0  0.0    0  0.0 11 35
    6 J   7    ASN N   S S        S-    0    0 -101.2   -8.6 -179.4 -145.4 103.7  60.0    0  0.0   28 -1.0    0  0.0    0  0.0 13 51
    7 J   8    GLY G               +    0    0   65.9  178.7  179.2  150.8  31.9  91.9    0  0.0    0  0.0    0  0.0    0  0.0 16 58
    8 J   9    GLY G     e         -    0    0  136.4  155.0  179.8 -135.3  31.2 120.0    0  0.0  140 -2.5    0  0.0    0  0.0 18 73
    9 J  10    ALA A   E E  AA     -  139    0 -144.9  144.9 -179.5 -178.1  14.2 176.2    0  0.0   24 -1.5    0  0.0    0  0.0 16 75
   10 J  11    VAL V   E E  AAB    +  138   23 -145.1  142.5 -177.6  178.8   5.4 177.0  138 -2.6  138 -1.9    0  0.0    0  0.0 15 79
   11 J  12    MET M   E E  AAB    -  137   22 -148.4  148.3  178.9 -165.7  11.2 176.6   22 -2.4   22 -2.3    0  0.0    0  0.0 15 80
   12 J  13    ALA A   E E  AAB    -  136   21 -135.4  140.4 -179.2 -167.4  10.1 174.6  136 -2.2  136 -1.7    0  0.0    0  0.0 17 77
   13 J  14    MET M   E E  AAB    -  135   20 -131.8  150.8 -178.2 -134.4  15.0 162.0   20 -2.1   20 -2.2    0  0.0   15 -0.5 14 71
   14 J  15    LYS K   E E  A B    +    0   19 -109.2  119.6  178.6  172.2  25.6 153.7  134 -2.7    0  0.0    0  0.0    0  0.0 13 61
   15 J  16    GLY G     e         -    0    0 -101.6 -154.2  179.9  -80.8  49.1  93.1   18 -1.8    0  0.0   13 -0.5    0  0.0 15 48
   16 J  17    LYS K   S S        S-    0    0  -77.7  -63.8  178.9  -12.6 115.3  11.5  157 -1.8    0  0.0    0  0.0    0  0.0 10 39
   17 J  18    ASN N   S e        S+    0    0 -129.8   36.4 -179.9   66.5 130.6  99.5    0  0.0  191 -0.8    0  0.0    0  0.0 10 40
   18 J  19    CYS C   E E  A C    -    0  190 -147.5  171.0  179.2 -150.5  61.2 155.2    0  0.0   15 -1.8    0  0.0    0  0.0 14 55
   19 J  20    VAL V   E E  ABC    -   14  189 -149.3  148.7 -179.9 -156.2   6.0 173.6  189 -1.5  189 -3.3    0  0.0    0  0.0 19 67
   20 J  21    ALA A   E E  ABC    +   13  188 -128.1  155.2  180.0  178.1   9.6 155.6   13 -2.2   13 -2.1    0  0.0    0  0.0 16 76
   21 J  22    ILE I   E E  ABC    +   12  187 -156.7  126.9 -178.9  175.5   8.8 158.4  187 -1.8  187 -1.6    0  0.0    0  0.0 15 77
   22 J  23    ALA A   E E  ABC    -   11  186 -134.9  161.6 -179.3 -176.3   5.8 157.5   11 -2.3   11 -2.4    0  0.0    0  0.0 16 78
   23 J  24    ALA A   E E  ABC    -   10  185 -155.6  147.1  178.1 -110.8  29.7 171.5  185 -1.5  185 -1.7    0  0.0    0  0.0 15 77
   24 J  25    ASP D   E E  A C    -    0  184  -66.8 -178.7 -178.4 -139.2  25.0  94.7    9 -1.5    0  0.0    0  0.0    0  0.0 15 73
   25 J  26    ARG R     e         +    0    0 -125.5   -1.9 -179.3  121.6  55.9  63.1  181 -1.8   38 -1.8  183 -1.2    0  0.0 17 63
   26 J  27    ARG R               -    0    0  -69.0  136.7  175.5 -171.7  36.4 112.4  181 -1.7    0  0.0    0  0.0    0  0.0 17 55
   27 J  28    PHE F   E E  BD     +   35    0 -126.9  103.6  179.9  155.9  26.8 160.3   35 -1.9   34 -2.2    0  0.0   35 -1.8 14 49
   28 J  29    GLY G   E E  BD     -   33    0 -130.1  166.8  177.5 -135.5  44.8 148.0    6 -1.0   30 -0.5    0  0.0    0  0.0 13 41
   29 J  30    ILE I   E E  BD > TS-   32    0 -123.2   92.0 -179.0  -56.6  76.0 147.6   32 -2.4   32 -1.1    0  0.0    0  0.0  9 30
   30 J  31    GLN Q   T T     3 TS-    0    0   74.7 -119.6 -178.7   -6.1 125.9 129.0    5 -2.2    0  0.0   28 -0.5    0  0.0  9 27
   31 J  32    ALA A   T T     3 TS+    0    0  -74.6  -33.3 -176.3   88.1 118.7  30.6    0  0.0    0  0.0    0  0.0    0  0.0  6 25
   32 J  33    GLN Q   E E  BD < T -   29    0  -79.1  125.5  176.5 -142.6  66.5 121.5   29 -1.1   29 -2.4    0  0.0    0  0.0  6 25
   33 J  34    LEU L   E E  BD     +   28    0  -72.6  151.0  177.4  171.8  22.6 118.5    0  0.0    0  0.0    0  0.0    0  0.0  9 30
   34 J  35    VAL V   E E  B*     +    0    0 -128.1  -36.4 -177.0   13.9  62.5  55.3   27 -2.2    0  0.0    0  0.0    0  0.0  8 27
   35 J  36    THR T   E E  BD     -   27    0 -145.2  151.4 -179.8 -165.4  42.6 167.6   27 -1.8   27 -1.9    0  0.0    0  0.0  9 28
   36 J  37    THR T   S S        S+    0    0 -110.2  -15.9 -178.4   61.8  87.2  56.1    0  0.0    0  0.0    0  0.0    0  0.0 10 34
   37 J  38    ASP D               +    0    0 -109.2   56.8 -179.2  151.1  67.6 116.8    0  0.0   39 -0.7    0  0.0    0  0.0  7 33
   38 J  39    PHE F               -    0    0  -97.5  116.9 -179.7 -139.4  38.5 143.7   25 -1.8    0  0.0    0  0.0    0  0.0  8 43
   39 J  40    GLN Q               +    0    0  -73.2  132.1  179.6  157.5  34.5 120.7   37 -0.7    0  0.0    0  0.0    0  0.0  6 53
   40 J  41    LYS K     e         +    0    0 -131.5   -4.8  179.4   71.6  58.4  70.2    0  0.0   52 -3.3    0  0.0    0  0.0 10 62
   41 J  42    ILE I   E E  CE     -   51    0 -118.2  129.5 -178.5 -165.4  65.5 165.0    0  0.0    0  0.0    0  0.0    0  0.0 10 67
   42 J  43    PHE F   E E  CE     -   50    0 -123.4  139.6  179.7 -120.9  22.0 159.3   50 -3.6   50 -2.5    0  0.0    0  0.0  9 57
   43 J  44    PRO P   E E  CE     +   49    0  -73.4  124.4  179.2  176.5  26.7 125.7    0  0.0    0  0.0    0  0.0    0  0.0  8 52
   44 J  45    MET M     e         -    0    0 -123.2   49.9 -178.5  -43.1  68.8 112.3   48 -2.5    0  0.0    0  0.0    0  0.0  9 54
   45 J  46    GLY G   S t     > TS-    0    0  108.3  165.3  179.6  -48.9  91.3 108.0    0  0.0   48 -1.4    0  0.0    0  0.0  8 47
   46 J  47    ASP D   T T     3 TS+    0    0  -74.1  134.4 -179.2   11.2 128.7 122.6    0  0.0    0  0.0    0  0.0    0  0.0  7 45
   47 J  48    ARG R   T e     3 TS+    0    0   71.9   19.2  178.6   92.7 115.0  46.8    0  0.0  111 -3.0    0  0.0    0  0.0 12 52
   48 J  49    LEU L   E E  C F< T +    0  110 -147.1  116.8  179.9  166.2  47.1 156.7   45 -1.4   44 -2.5    0  0.0    0  0.0 12 66
   49 J  50    TYR Y   E E  CEF    -   43  109 -130.8  151.0  178.1 -151.5  20.1 161.4  109 -2.7  109 -2.6    0  0.0    0  0.0 14 67
   50 J  51    ILE I   E E  CEF    -   42  108 -123.0  136.5  179.9 -155.2   8.5 166.7   42 -2.5   42 -3.6    0  0.0   52 -0.5 12 79
   51 J  52    GLY G   E E  CEF    -   41  107 -115.8  124.4 -178.4 -161.5   8.2 163.2  107 -4.1  107 -2.2    0  0.0   53 -0.5 15 71
   52 J  53    LEU L     e         +    0    0 -112.3  126.1  178.8  175.8  11.0 154.9   40 -3.3    0  0.0   50 -0.5    0  0.0 13 76
   53 J  54    ALA A               +    0    0 -113.5  174.1  178.2   46.7  41.6 128.5   51 -0.5    0  0.0    0  0.0    0  0.0 15 70
   54 J  55    GLY G   S S        S+    0    0  103.4 -148.8 -178.4   22.5  94.1 135.5    0  0.0    0  0.0    0  0.0    0  0.0 17 58
   55 J  56    LEU L     h >     T -    0    0  -68.3  119.8 -177.7 -136.6  68.1 118.4  103 -2.5   59 -1.9    0  0.0    0  0.0 14 49
   56 J  57    ALA A   H H >     TS+    0    0  -44.1  -49.4 -179.3   52.5  98.2  35.6    0  0.0   60 -2.4    0  0.0    0  0.0  9 54
   57 J  58    THR T   H H >     TS+    0    0  -58.9  -48.0 -178.7   42.7 113.4  20.9    0  0.0   61 -2.9    0  0.0    0  0.0  6 34
   58 J  59    ASP D   H H >     TS+    0    0  -71.0  -25.3  176.8   60.4 108.5  39.3    0  0.0   62 -3.6    0  0.0    0  0.0 12 48
   59 J  60    VAL V   H H X     TS+    0    0  -60.4  -59.4 -180.0   37.1 113.2   6.5   55 -1.9   63 -2.1    0  0.0    0  0.0 14 57
   60 J  61    GLN Q   H H X     TS+    0    0  -58.5  -46.4 -179.1   45.7 122.1  23.1   56 -2.4   64 -2.7    0  0.0    0  0.0  8 38
   61 J  62    THR T   H H X     TS+    0    0  -66.1  -49.9  179.9   49.5 110.9  19.1   57 -2.9   65 -2.9    0  0.0    0  0.0  8 35
   62 J  63    VAL V   H H X     TS+    0    0  -57.8  -36.1  179.7   47.7 115.2  27.7   58 -3.6   66 -1.3    0  0.0    0  0.0  9 53
   63 J  64    ALA A   H H X     TS+    0    0  -68.6  -52.7  179.6   45.4 113.2  17.0   59 -2.1   67 -2.2    0  0.0    0  0.0 11 49
   64 J  65    GLN Q   H H X     TS+    0    0  -58.3  -45.2 -179.8   46.1 115.8  24.5   60 -2.7   68 -2.1    0  0.0    0  0.0  8 34
   65 J  66    ARG R   H H X     TS+    0    0  -69.8  -27.3  179.5   53.4 111.5  36.0   61 -2.9   69 -1.6    0  0.0    0  0.0  8 35
   66 J  67    LEU L   H H X     TS+    0    0  -73.8  -35.5  178.8   51.1 106.8  30.7   62 -1.3   70 -2.6    0  0.0    0  0.0 10 50
   67 J  68    LYS K   H H X     TS+    0    0  -63.2  -50.5  178.3   58.5 104.5  17.3   63 -2.2   71 -3.2    0  0.0    0  0.0  9 42
   68 J  69    PHE F   H H X     TS+    0    0  -41.3  -56.3 -178.9   38.7 113.2  22.4   64 -2.1   72 -1.7    0  0.0    0  0.0  8 26
   69 J  70    ARG R   H H X     TS+    0    0  -67.0  -38.3 -179.7   55.0 113.5  30.5   65 -1.6   73 -2.1    0  0.0    0  0.0  8 35
   70 J  71    LEU L   H H X     TS+    0    0  -63.8  -41.7 -179.0   50.4 107.1  26.0   66 -2.6   74 -1.8    0  0.0    0  0.0 11 41
   71 J  72    ASN N   H H X     TS+    0    0  -63.3  -52.0 -179.7   44.8 111.9  16.0   67 -3.2   75 -1.4    0  0.0    0  0.0  8 29
   72 J  73    LEU L   H H X     TS+    0    0  -58.6  -42.2 -180.0   57.3 109.5  25.5   68 -1.7   76 -2.7    0  0.0    0  0.0  8 22
   73 J  74    TYR Y   H H X     TS+    0    0  -54.1  -43.4 -179.2   45.2 109.7  24.5   69 -2.1   77 -2.5    0  0.0    0  0.0  9 28
   74 J  75    GLU E   H H <     TS+    0    0  -74.8  -20.9  178.6   50.9 112.6  44.9   70 -1.8    0  0.0    0  0.0    0  0.0 11 25
   75 J  76    LEU L   H H <     TS+    0    0  -85.5  -30.6  178.5   38.0 117.7  37.3   71 -1.4    0  0.0    0  0.0    0  0.0  8 16
   76 J  77    LYS K   H H <     TS+    0    0  -81.3  -60.0  176.9   51.9 117.0  18.4   72 -2.7    0  0.0    0  0.0    0  0.0  6 13
   77 J  78    GLU E   S h <     TS-    0    0  -65.6  160.1  179.7 -127.6  93.4 111.2   73 -2.5    0  0.0    0  0.0    0  0.0  6 17
   78 J  79    GLY G   S S        S+    0    0 -102.8   35.1 -177.2   62.4  77.7  92.1    0  0.0    0  0.0    0  0.0    0  0.0  6 15
   79 J  80    ARG R   S S        S-    0    0 -137.8 -161.2  179.7  -84.8  85.0 122.6    0  0.0    0  0.0    0  0.0    0  0.0  6 25
   80 J  81    GLN Q               -    0    0 -120.5  123.3 -178.3  -97.7  57.6 170.5    0  0.0    0  0.0    0  0.0    0  0.0  7 33
   81 J  82    ILE I               -    0    0  -43.6  134.4  177.3 -130.5  31.2  91.2    0  0.0    0  0.0    0  0.0    0  0.0 11 42
   82 J  83    LYS K     h >   > T -    0    0  -87.6  136.1  180.0 -119.8  21.6 137.3    0  0.0   86 -1.9    0  0.0   85 -1.8  8 40
   83 J  84    PRO P   H H >   > TS+    0    0  -41.6  -59.8  179.6   52.8 112.3  27.0    0  0.0   87 -2.5    0  0.0   86 -0.5 13 54
   84 J  85    TYR Y   H H >   3 TS+    0    0  -50.4  -25.6 -179.4   49.3 112.7  39.7    0  0.0   88 -1.2    0  0.0    0  0.0  7 44
   85 J  86    THR T   H H >   < TS+    0    0  -84.6  -35.9  178.1   51.3 106.4  32.0   82 -1.8   89 -1.3    0  0.0    0  0.0  8 49
   86 J  87    LEU L   H H X   < TS+    0    0  -66.6  -34.9  179.1   54.2 109.2  29.1   82 -1.9   90 -2.0   83 -0.5    0  0.0 10 58
   87 J  88    MET M   H H X     TS+    0    0  -62.4  -45.4  179.4   46.2 109.3  21.0   83 -2.5   91 -2.2    0  0.0    0  0.0 11 56
   88 J  89    SER S   H H X     TS+    0    0  -68.3  -22.4 -180.0   56.6 109.8  43.6   84 -1.2   92 -0.8    0  0.0    0  0.0  9 41
   89 J  90    MET M   H H X     TS+    0    0  -77.0  -38.0  179.9   42.1 110.1  30.2   85 -1.3   93 -1.8    0  0.0    0  0.0  8 50
   90 J  91    VAL V   H H X     TS+    0    0  -76.6  -31.8  179.1   59.7 109.3  32.8   86 -2.0   94 -2.3    0  0.0    0  0.0 10 61
   91 J  92    ALA A   H H X     TS+    0    0  -64.2  -28.4 -179.5   44.7 109.3  36.7   87 -2.2   95 -1.3    0  0.0    0  0.0 13 43
   92 J  93    ASN N   H H X     TS+    0    0  -81.8  -43.1 -179.7   51.3 111.1  26.2   88 -0.8   96 -0.9    0  0.0    0  0.0  9 38
   93 J  94    LEU L   H H <     TS+    0    0  -62.2  -38.7 -179.9   44.8 113.7  30.9   89 -1.8    0  0.0    0  0.0    0  0.0 10 44
   94 J  95    LEU L   H H <   > TS+    0    0  -74.0  -44.0 -179.1   52.2 110.5  23.4   90 -2.3   97 -1.8    0  0.0    0  0.0 13 45
   95 J  96    TYR Y   H H <   > TS+    0    0  -69.6  -12.4  178.8   74.1  91.9  50.9   91 -1.3   98 -1.5    0  0.0    0  0.0 10 30
   96 J  97    GLU E   T h <   3 TS+    0    0  -73.8   -8.1  179.8   47.2 101.0  51.1   92 -0.9    0  0.0    0  0.0    0  0.0  7 27
   97 J  98    LYS K   T T     X TS+    0    0 -120.3   34.2 -179.4  138.3  73.5  98.3   94 -1.8  100 -1.7    0  0.0    0  0.0 10 27
   98 J  99    ARG R   T T     < TS+    0    0  -49.0  -39.3 -179.3   39.8  76.1  37.1   95 -1.5    0  0.0    0  0.0    0  0.0  8 22
   99 J 100    PHE F   T T     3 TS+    0    0 -109.7   42.8  179.7   21.9 133.8 102.8    0  0.0    0  0.0    0  0.0    0  0.0  4 16
  100 J 101    GLY G   S t     < TS-    0    0  159.6   61.2 -178.7 -172.3  93.2  86.1   97 -1.7    0  0.0    0  0.0    0  0.0  5 20
  101 J 102    PRO P               -    0    0  -73.6  159.3  177.0 -105.3  29.3 101.4    0  0.0    0  0.0    0  0.0    0  0.0 11 33
  102 J 103    TYR Y               -    0    0  -78.3  144.1 -179.5 -121.9  36.5 126.7  125 -0.5  104 -1.4    0  0.0    0  0.0 10 43
  103 J 104    TYR Y   S S        S+    0    0  -95.4   78.0 -179.2  100.5  73.5 125.1    0  0.0   55 -2.5    0  0.0    0  0.0 11 49
  104 J 105    THR T               -    0    0 -159.4  133.3  179.8 -153.9  54.3 161.3  102 -1.4    0  0.0    0  0.0    0  0.0 13 64
  105 J 106    GLU E               -    0    0 -113.8   96.3 -179.0 -145.1  31.4 151.1    0  0.0    0  0.0    0  0.0    0  0.0 13 68
  106 J 107    PRO P     e         -    0    0  -62.2  155.0  177.2 -153.6  10.5  94.1    0  0.0  123 -2.0    0  0.0    0  0.0 13 77
  107 J 108    VAL V   E E  CFG    -   51  122 -131.9  127.3 -179.4 -160.1   9.7 179.8   51 -2.2   51 -4.1    0  0.0    0  0.0 17 75
  108 J 109    ILE I   E E  CFG    +   50  121 -114.3  130.8  179.7  173.1  12.8 160.2  121 -3.1  121 -1.8    0  0.0    0  0.0 15 77
  109 J 110    ALA A   E E  CFG    +   49  120 -138.2  128.7  179.5  111.7  21.3 173.3   49 -2.6   49 -2.7    0  0.0    0  0.0 17 75
  110 J 111    GLY G   E E  CFG    -   48  119 -176.9  177.0  179.3  -99.9  51.5 175.2  119 -2.5  119 -2.8    0  0.0    0  0.0 13 64
  111 J 112    LEU L   E E  C G    -    0  118 -116.9  144.0  179.0  -92.1  50.1 155.3   47 -3.0    0  0.0    0  0.0    0  0.0 17 52
  112 J 113    ASP D     e     > T -    0    0  -51.5  133.6 -179.8 -134.4  31.4 104.7  117 -2.1  115 -1.2    0  0.0    0  0.0 12 40
  113 J 114    PRO P   T T     3 TS+    0    0  -65.1  -23.0 -179.9   27.4 105.9  41.4    0  0.0    0  0.0    0  0.0    0  0.0 10 37
  114 J 115    LYS K   T T     3 TS+    0    0 -133.2   45.6 -179.9   35.5 127.0 105.0    0  0.0    0  0.0    0  0.0    0  0.0  4 26
  115 J 116    THR T   S t     < TS-    0    0 -177.3  174.1  178.7 -105.3  81.3 163.7  112 -1.2    0  0.0    0  0.0    0  0.0  6 26
  116 J 117    PHE F               +    0    0  -79.7  -48.2 -178.6  133.8  67.7  23.5    0  0.0    0  0.0    0  0.0    0  0.0  9 31
  117 J 118    LYS K     e         -    0    0   -9.4  105.9  179.0 -145.9  47.8  62.9    0  0.0  112 -2.1    0  0.0    0  0.0  7 38
  118 J 119    PRO P   E E  CG     -  111    0  -81.3  147.3 -178.4 -166.2  20.7 127.3    0  0.0    0  0.0    0  0.0    0  0.0 14 55
  119 J 120    PHE F   E E  CG     +  110    0 -144.6  130.3  177.3  167.1  16.5 168.6  110 -2.8  110 -2.5    0  0.0    0  0.0 15 59
  120 J 121    ILE I   E E  CG     +  109    0 -140.1  147.1  179.9  148.9   8.7 173.7    0  0.0  132 -1.2    0  0.0    0  0.0 17 62
  121 J 122    CYS C   E E  CGH    -  108  131 -163.3  167.5  177.7 -150.5  22.7 165.8  108 -1.8  108 -3.1    0  0.0    0  0.0 15 56
  122 J 123    SER S   E E  CGH    -  107  130 -140.8  167.5  179.8 -145.2  16.3 154.9  130 -1.9  130 -2.0    0  0.0    0  0.0 14 60
  123 J 124    LEU L   E E  C H    -    0  129 -138.4  171.8  178.1 -106.1  16.2 150.9  106 -2.0    0  0.0    0  0.0    0  0.0 13 57
  124 J 125    ASP D     e     > T -    0    0  -82.3  161.3  176.6 -110.2  42.1 116.3  128 -1.4  127 -1.8    0  0.0    0  0.0 10 48
  125 J 126    LEU L   T T     3 TS+    0    0  -68.1  -15.0  179.3   49.7 125.8  43.5    0  0.0  102 -0.5    0  0.0    0  0.0 12 51
  126 J 127    ILE I   T T     3 TS-    0    0 -106.9   16.5  176.0  -94.9 129.1  78.9    0  0.0    0  0.0    0  0.0    0  0.0 12 38
  127 J 128    GLY G     t     < T +    0    0   89.7   12.2  177.6  147.4  68.5  51.5  124 -1.8    0  0.0    0  0.0    0  0.0 12 44
  128 J 129    CYS C     e         -    0    0  -81.9  126.5 -179.6 -143.4  39.0 136.9    0  0.0  124 -1.4    0  0.0    0  0.0  8 37
  129 J 130    PRO P   E E  CH     -  123    0  -94.3  157.3  178.9 -166.0  16.7 124.9    0  0.0    0  0.0    0  0.0    0  0.0 11 40
  130 J 131    MET M   E E  CH     -  122    0 -141.1  124.0  179.2 -168.9   3.4 169.3  122 -2.0  122 -1.9    0  0.0    0  0.0  7 39
  131 J 132    VAL V   E E  CH     +  121    0 -115.9  134.6  179.5  169.7  12.9 160.4    0  0.0    0  0.0    0  0.0    0  0.0  8 40
  132 J 133    THR T     e         -    0    0 -138.9  165.9  179.8 -132.9  38.9 157.3  120 -1.2    0  0.0    0  0.0    0  0.0  8 41
  133 J 134    ASP D   S S        S+    0    0  -97.8   -2.1 -179.5   34.9  99.7  63.2    0  0.0    0  0.0    0  0.0    0  0.0  7 40
  134 J 135    ASP D   S e        S-    0    0 -112.9  -75.6 -178.9  -39.5 112.6  41.0    0  0.0   14 -2.7    0  0.0    0  0.0  9 48
  135 J 136    PHE F   E E  AA     -   13    0 -153.3  171.8  177.4 -151.4  36.1 160.0    0  0.0    0  0.0    0  0.0    0  0.0 12 62
  136 J 137    VAL V   E E  AA     -   12    0 -150.9  145.0 -177.9 -161.6  13.2 169.3   12 -1.7   12 -2.2    0  0.0    0  0.0 12 61
  137 J 138    VAL V   E E  AA     +   11    0 -129.3  159.1  178.1  176.8   9.2 151.2    0  0.0    0  0.0    0  0.0    0  0.0 13 66
  138 J 139    SER S   E E  AA     +   10    0 -161.9  139.5  179.7   51.0  36.9 161.2   10 -1.9   10 -2.6    0  0.0    0  0.0 14 68
  139 J 140    GLY G   E E  AA > TS-    9    0  133.7 -168.4 -179.1  -39.2  95.2 147.6    0  0.0  142 -0.9    0  0.0    0  0.0 14 66
  140 J 141    THR T   T e     3 TS+    0    0  -77.4   -1.1  178.2   48.6 129.3  64.2    8 -2.5    0  0.0    0  0.0    0  0.0 13 55
  141 J 142    CYS C   T h >   3 T +    0    0 -131.3   38.2  178.1  136.3  60.9  95.1    0  0.0  145 -3.0    0  0.0    0  0.0 13 47
  142 J 143    ALA A   H H >   < TS+    0    0  -47.2  -49.7 -179.0   50.8  78.1  22.6  139 -0.9  146 -2.6    0  0.0    0  0.0 10 49
  143 J 144    GLU E   H H >     TS+    0    0  -58.6  -49.8  179.3   46.3 110.1  21.1    0  0.0  147 -1.9    0  0.0    0  0.0  6 34
  144 J 145    GLN Q   H H >     TS+    0    0  -57.7  -49.0  179.8   50.3 114.2  17.2    0  0.0  148 -1.6    0  0.0    0  0.0 11 40
  145 J 146    MET M   H H X     TS+    0    0  -58.7  -40.3  179.2   52.7 106.3  30.4  141 -3.0  149 -2.1    0  0.0    0  0.0 13 50
  146 J 147    TYR Y   H H X     TS+    0    0  -63.8  -35.0 -179.5   60.6 104.4  25.6  142 -2.6  150 -2.5    0  0.0    0  0.0  9 39
  147 J 148    GLY G   H H <     TS+    0    0  -53.7  -55.7  179.7   38.3 109.5  18.2  143 -1.9    0  0.0    0  0.0    0  0.0  9 34
  148 J 149    MET M   H H X   > TS+    0    0  -59.0  -60.2 -179.3   54.2 114.7  10.9  144 -1.6  151 -2.9    0  0.0  152 -1.0 12 40
  149 J 150    CYS C   H H X   > TS+    0    0  -45.0  -45.3 -179.3   54.3 103.3  34.6  145 -2.1  153 -1.6    0  0.0  152 -0.6 10 47
  150 J 151    GLU E   H H <   3 TS+    0    0  -73.4    2.6 -178.5   36.9 119.2  61.0  146 -2.5    0  0.0    0  0.0    0  0.0  7 30
  151 J 152    SER S   H H 4   < TS+    0    0 -131.0   -3.4 -179.7   36.7 122.0  65.5  148 -2.9    0  0.0    0  0.0    0  0.0  6 26
  152 J 153    LEU L   H H <   < TS+    0    0 -124.5  -18.3 -178.1  103.2  85.6  54.2  148 -1.0    0  0.0  149 -0.6    0  0.0  8 35
  153 J 154    TRP W     h <     T -    0    0  -78.3  131.3  178.5 -170.9  45.4 122.3  149 -1.6    0  0.0    0  0.0    0  0.0  8 40
  154 J 155    GLU E               -    0    0 -121.0  133.7 -179.6 -116.0  31.5 166.3    0  0.0    0  0.0    0  0.0    0  0.0  5 33
  155 J 156    PRO P   S S        S+    0    0  -31.3  -60.0 -179.7   27.8  98.4  39.0    0  0.0    0  0.0    0  0.0    0  0.0  7 31
  156 J 157    ASN N   S S        S+    0    0 -117.2  134.8 -179.2  171.3  71.6 160.3    0  0.0    0  0.0    0  0.0    0  0.0  6 32
  157 J 158    MET M               -    0    0 -144.5  138.9  177.8 -130.1  29.2 177.2    0  0.0   16 -1.8    0  0.0    0  0.0 10 32
  158 J 159    ASP D     h >   > T -    0    0  -77.1  160.2  180.0  -94.5  47.1 116.0    0  0.0  162 -0.9    0  0.0  161 -0.7 10 33
  159 J 160    PRO P   H H >   3 TS+    0    0  -44.6  -40.9 -178.5   48.7 125.2  33.2    0  0.0  163 -2.4    0  0.0    0  0.0 11 42
  160 J 161    ASP D   H H >   3 TS+    0    0  -73.6  -35.1  179.4   47.2 110.1  32.7    0  0.0  164 -1.9    0  0.0    0  0.0  7 36
  161 J 162    HIS H   H H 4   < TS+    0    0  -84.5   -0.3  177.7   50.5 114.7  63.2  158 -0.7    0  0.0    0  0.0    0  0.0  8 34
  162 J 163    LEU L   H H X     TS+    0    0  -96.9  -47.7  178.9   49.5 108.8  36.5  158 -0.9  166 -3.2    0  0.0    0  0.0 12 50
  163 J 164    PHE F   H H X     TS+    0    0  -55.9  -46.8 -179.7   47.1 113.0  23.8  159 -2.4  167 -2.0    0  0.0    0  0.0 11 52
  164 J 165    GLU E   H H X     TS+    0    0  -68.2  -24.3  179.8   48.3 115.2  39.2  160 -1.9  168 -0.6    0  0.0    0  0.0  8 45
  165 J 166    THR T   H H >     TS+    0    0  -81.2  -49.9 -179.7   40.8 114.5  20.7    0  0.0  169 -2.1    0  0.0    0  0.0 10 50
  166 J 167    ILE I   H H X     TS+    0    0  -68.9  -29.2  179.7   57.4 112.8  34.8  162 -3.2  170 -2.0    0  0.0    0  0.0 14 65
  167 J 168    SER S   H H X     TS+    0    0  -70.1  -29.7 -179.7   45.6 108.8  36.2  163 -2.0  171 -1.2    0  0.0    0  0.0 11 57
  168 J 169    GLN Q   H H X     TS+    0    0  -80.4  -39.9  179.1   55.1 108.6  27.5  164 -0.6  172 -1.7    0  0.0    0  0.0  9 51
  169 J 170    ALA A   H H X     TS+    0    0  -56.3  -52.4  179.9   42.2 113.9  16.8  165 -2.1  173 -2.1    0  0.0    0  0.0 12 57
  170 J 171    MET M   H H X   > TS+    0    0  -57.0  -78.4 -179.4   46.7 112.9   8.8  166 -2.0  174 -2.7    0  0.0  173 -1.1 14 66
  171 J 172    LEU L   H H <   3 TS+    0    0  -36.1  -37.4 -179.1   44.4 118.6  42.4  167 -1.2    0  0.0    0  0.0    0  0.0 11 55
  172 J 173    ASN N   H H <   3 TS+    0    0  -82.8  -35.1  178.7   41.4 117.6  33.1  168 -1.7    0  0.0    0  0.0    0  0.0  9 48
  173 J 174    ALA A   H H <   X TS+    0    0  -72.5  -55.8 -179.7   52.4 114.4  13.7  169 -2.1  176 -2.6  170 -1.1    0  0.0 13 51
  174 J 175    VAL V   G h <   > TS+    0    0  -54.4  -15.0 -179.8   64.4 100.8  51.9  170 -2.7  177 -0.7    0  0.0    0  0.0 15 53
  175 J 176    ASP D   G G     3 TS+    0    0  -93.3    4.2  177.7   50.4  99.9  65.7    0  0.0    0  0.0    0  0.0    0  0.0 10 41
  176 J 177    ARG R   G G     < TS+    0    0 -125.0   24.7  179.4   78.2  99.0  92.7  173 -2.6    0  0.0    0  0.0    0  0.0  7 34
  177 J 178    ASP D     g     X T -    0    0 -136.7  115.1 -178.0 -153.8  67.8 166.2  174 -0.7  180 -1.1    0  0.0    0  0.0 11 49
  178 J 179    ALA A   T T     3 TS+    0    0  -64.8  -24.4 -177.8   43.8  92.6  42.9    0  0.0    0  0.0    0  0.0    0  0.0  7 40
  179 J 180    VAL V   T T     3 TS+    0    0 -108.0   11.8  177.2   74.4 102.1  74.0    0  0.0    0  0.0    0  0.0    0  0.0 13 54
  180 J 181    SER S   S t     < TS+    0    0 -121.4  143.5  179.3   41.0  76.9 161.0  177 -1.1    0  0.0    0  0.0    0  0.0 15 62
  181 J 182    GLY G               +    0    0  135.4 -138.1 -177.7  148.1  21.8 169.0    0  0.0   25 -1.8    0  0.0   26 -1.7 19 61
  182 J 183    MET M   S S        S-    0    0   61.1   35.3 -179.9  -27.2  95.6  33.0    0  0.0    0  0.0    0  0.0    0  0.0 12 46
  183 J 184    GLY G     e         -    0    0  106.9  148.0  178.9 -123.6  67.7  91.8  202 -0.6   25 -1.2    0  0.0    0  0.0 14 50
  184 J 185    VAL V   E E  AC     -   24    0 -126.8  152.1  179.3 -157.4  14.3 158.0    0  0.0  199 -0.6    0  0.0    0  0.0 15 59
  185 J 186    ILE I   E E  ACI    -   23  198 -128.5  144.3  179.9 -159.8   8.7 164.7   23 -1.7   23 -1.5    0  0.0    0  0.0 12 59
  186 J 187    VAL V   E E  ACI    -   22  197 -129.3  149.5  179.4 -163.6   8.2 161.9  197 -2.9  197 -1.3    0  0.0    0  0.0 14 64
  187 J 188    HIS H   E E  ACI    -   21  196 -131.3  122.1  178.5 -173.1   5.4 174.4   21 -1.6   21 -1.8    0  0.0  189 -0.5 11 65
  188 J 189    ILE I   E E  ACI    -   20  195 -119.8  119.2 -177.8 -160.6  10.5 169.0  195 -2.4  195 -2.6    0  0.0  190 -0.5 13 57
  189 J 190    ILE I   E E  ACI    +   19  194 -108.8  124.2  179.8  174.2  12.9 153.8   19 -3.3   19 -1.5  187 -0.5    0  0.0 14 57
  190 J 191    GLU E   E E  AC     -   18    0 -123.3  151.5 -179.0 -104.9  48.7 154.4  193 -3.1    0  0.0  188 -0.5    0  0.0 12 44
  191 J 192    LYS K   S e        S+    0    0  -44.9  -29.6 -178.5   33.7 123.3  38.8   17 -0.8    0  0.0    0  0.0    0  0.0  9 33
  192 J 193    ASP D   S S        S+    0    0  -98.7  -37.1 -178.3   15.2 123.1  37.1    0  0.0    0  0.0    0  0.0    0  0.0  5 28
  193 J 194    LYS K     e         -    0    0 -139.8  175.1  179.6 -134.3  51.6 148.2    0  0.0  190 -3.1    0  0.0    0  0.0  6 31
  194 J 195    ILE I   E E  AI     -  189    0 -130.8  108.4  178.7 -164.0  21.3 163.4    0  0.0  196 -0.6    0  0.0    0  0.0  9 37
  195 J 196    THR T   E E  AI     -  188    0  -98.5  124.8 -178.8 -172.7   7.0 149.6  188 -2.6  188 -2.4    0  0.0  197 -0.5  7 36
  196 J 197    THR T   E E  AI     +  187    0 -122.7  110.3 -179.7  167.8   9.8 159.6  194 -0.6    0  0.0    0  0.0    0  0.0  8 41
  197 J 198    ARG R   E E  AI     -  186    0 -123.9  144.2  176.9 -145.1  29.7 159.6  186 -1.3  186 -2.9  195 -0.5  199 -0.8  7 35
  198 J 199    THR T   E E  AI     -  185    0 -107.1  103.0 -178.5 -137.2  32.8 153.2    0  0.0    0  0.0    0  0.0    0  0.0  8 38
  199 J 200    LEU L     e         -    0    0  -54.7  163.8  178.0 -104.7  16.7  87.0  197 -0.8  201 -0.6  184 -0.6    0  0.0  9 40
  200 J 201    LYS K               +    0    0  -93.5  120.7 -178.0  152.7  58.3 148.3    0  0.0    0  0.0    0  0.0    0  0.0  6 32
  201 J 202    ALA A               -    0    0 -143.9  174.9  179.8  -71.5  45.8 151.0  199 -0.6    0  0.0    0  0.0    0  0.0  9 35
  202 J 203    ARG R               -    0    0  -65.0  156.9  179.1 -152.2  28.4 102.4    0  0.0  183 -0.6    0  0.0    0  0.0  8 29
  203 J 204    MET M                    0    0 -127.0   41.1  176.7  999.9 999.9 102.1    0  0.0    0  0.0    0  0.0    0  0.0  6 35
  204 J 205    ASP D                    0    0 -138.2  999.9  999.9  999.9 999.9  88.0    0  0.0    0  0.0    0  0.0    0  0.0  4 32
 
 1iruJ.pdb                                                   
 1IRU  HYDROLASE  MOL_ID: 1;  MOL_ID: 1;  
 
    author                                                                                                        author   
 Kabs/Sand    TTSS  EEEEEE SSEEEEEEE  EEETTEEEES    EEE STTEEEE  S HHHHHHHHHHHHHHHHHHHHHSSS   HHHHHHHHHHHHHTTTTS  Kabs/Sand
 chirality   ++++-+--+---+--+--++---+-+---+-++-++-++--+--+++---+++-+++++++++++++++++++++-+----+++++++++++++++++-  chirality
     bends    SSSS         SS           SSS    S        SSS      S SSSSSSSSSSSSSSSSSSSSSSSS   SSSSSSSSSSSSSSSSSS  bends    
     turns   TTTT                       TTTT            TTTT      TTTTTTTTTTTTTTTTTTTTTTT    TTTTTTTTTTTTTTTTTTT  turns    
   5-turns                                                                                                        5-turns  
   3-turns   >33<                       >33<            >33<                                 >>3<<       >>3X<3<  3-turns  
  bridge-2           BBBBB   CCCCCCC                       FFFF                                                   bridge-2 
  bridge-1          AAAAA     BBBBB   DDD  DD*D     EEE     EEE                                                   bridge-1 
    sheets          AAAAAA   AAAAAAA  BBB  BBBB     CCC    CCCC                                                   sheets   
   4-turns                                                        >>>>XXXXXXXXXXXXXXX<<<<    >>>>XXXXXXX<<<<      4-turns  
   summary   tTTtS eEEEEEEeSeEEEEEEEe EEETTEEEES   eEEEetTeEEEEe ShHHHHHHHHHHHHHHHHHHHHHhSS  hHHHHHHHHHHHHHhTTTt  summary  
  sequence  SIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQLVTTDFQKIFPMGDRLYIGLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFG  sequence 
                    10        20        30        40        50        60        70        80        90       100
 
    author                                                                                                        author   
 Kabs/Sand    S   EEEEE TTS  EEEEEE TT  EEE SSEEEEETTHHHHHHHHHHH  SS  HHHHHHHHHHHHHHHGGG TTS S EEEEEEESS EEEEE    Kabs/Sand
 chirality  --+----++---++-+--++----+-+---+-+---++-+++++++++++++--++--++++++++++++++++++-++++-------+-++---+---+  chirality
     bends    S         SSS         SS      SS    SS SSSSSSSSSSS  SS  SSSSSSSSSSSSSSSSSS SSS S        SS          bends    
     turns             TTTT        TTTT           TTTTTTTTTTTTTTT    TTTTTTTTTTTTTTTTTTTTTTT                      turns    
   5-turns                                                                                                        5-turns  
   3-turns             >33<        >33<           >33<     >>3<<     >33<        >33X>3>>>XX>>4XXX>XXXXX<<<<                            4-turns  
   summary    S  eEEEEEeTTt eEEEEEEeTTteEEEeSeEEEEEehHHHHHHHHHHHh SS hHHHHHHHHHHHHHHHhGGgTTt SeEEEEEEEeSeEEEEEe   summary  
  sequence  PYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAVSGMGVIVHIIEKDKITTRTLK  sequence 
                   110       120       130       140       150       160       170       180       190       200
 
    author        author   
 Kabs/Sand        Kabs/Sand
 chirality  --    chirality
     bends        bends    
     turns        turns    
   5-turns        5-turns  
   3-turns        3-turns  
  bridge-2        bridge-2 
  bridge-1        bridge-1 
    sheets        sheets   
   4-turns        4-turns  
   summary        summary  
  sequence  ARMD  sequence