Secondary structure calculation program - copyright by David Keith Smith, 1989
 1hssA.pdb                                                   
 1HSS  CEREAL INHIBITOR  MOL_ID: 1;  MOL_ID: 1;  
 Sequence length -  111
             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 A   5    MET M                    0    0  999.9  164.2  174.9  999.9 999.9 999.9    0  0.0    3 -0.8    0  0.0    0  0.0  2 23
    2 A   6    CYS C               -    0    0  -98.6  102.5 -176.3 -151.2 999.9 153.3    0  0.0    0  0.0    0  0.0    0  0.0  9 30
    3 A   7    TYR Y     t >   > T -    0    0  -82.9  119.9  169.7 -120.6  15.9 132.4    1 -0.8    7 -3.0    0  0.0    6 -2.0  7 24
    4 A   8    PRO P   T T 4   3 TS+    0    0  -48.0  124.5 -178.9   29.6 101.1 112.7    0  0.0    0  0.0    0  0.0    0  0.0 10 28
    5 A   9    GLY G   T T 4   3 TS+    0    0  102.9  -19.7  173.4   38.2 129.3  83.4    8 -1.8    0  0.0    0  0.0    0  0.0  7 25
    6 A  10    GLN Q   T T 4   < TS+    0    0 -129.2  -41.1  170.1   45.9 112.6  48.1    3 -2.0    0  0.0    0  0.0    0  0.0  7 21
    7 A  11    ALA A   S t <     TS-    0    0  -67.1  -27.1  176.1    0.0 137.7  37.8    3 -3.0    0  0.0    0  0.0    0  0.0 10 30
    8 A  12    PHE F   S S        S-    0    0 -156.0  150.6  174.5  -94.8  88.3 166.7    0  0.0    5 -1.8    0  0.0    0  0.0 12 36
    9 A  13    GLN Q               -    0    0  -61.5  143.6  171.5 -108.5  50.9 113.4    0  0.0    0  0.0    0  0.0    0  0.0  9 33
   10 A  14    VAL V   S S        S+    0    0 -121.7  140.1   -2.2   52.1 105.5 160.8    0  0.0    0  0.0    0  0.0    0  0.0  7 33
   11 A  15    PRO P   S S        S-    0    0  -61.0  138.2 -165.8 -125.7 108.5  51.5    0  0.0    0  0.0    0  0.0    0  0.0  8 33
   12 A  16    ALA A               -    0    0  -73.6  138.8  169.0  -12.9  66.3 110.0    0  0.0    0  0.0    0  0.0    0  0.0 10 48
   13 A  17    LEU L     t >   > T -    0    0   45.1   61.8  177.4 -176.8  61.2  41.9    0  0.0   16 -1.6    0  0.0   17 -0.8 14 48
   14 A  18    PRO P   T T 4   > TS+    0    0  -52.7  -38.8 -175.8   54.0  82.4  31.4    0  0.0   17 -0.7    0  0.0    0  0.0  9 42
   15 A  19    ALA A   T h >   3 TS+    0    0  -74.0  -19.1 -176.9   55.6 103.6  47.9    0  0.0   19 -0.6    0  0.0    0  0.0 10 43
   16 A  20    CYS C   H H >   < TS+    0    0  -88.9  -14.8 -175.8   74.3  89.7  49.0   13 -1.6   20 -2.5    0  0.0    0  0.0 12 58
   17 A  21    ARG R   H H X   < TS+    0    0  -69.0  -41.7  173.8   44.2  98.9  20.2   13 -0.8   21 -1.8   14 -0.7    0  0.0 10 55
   18 A  22    PRO P   H H >     TS+    0    0  -68.9  -32.9  174.0   55.2 111.7  30.2    0  0.0   22 -1.5    0  0.0    0  0.0  9 46
   19 A  23    LEU L   H H X     TS+    0    0  -58.6  -52.0 -179.9   49.1 107.3  18.4   15 -0.6   23 -2.8    0  0.0    0  0.0 12 50
   20 A  24    LEU L   H H X     TS+    0    0  -58.7  -37.6  176.8   52.9 109.0  30.0   16 -2.5   24 -2.2    0  0.0    0  0.0 12 63
   21 A  25    ARG R   H H <     TS+    0    0  -69.3  -33.3  171.0   43.1 113.4  35.1   17 -1.8    0  0.0    0  0.0    0  0.0 11 46
   22 A  26    LEU L   H H <   >>TS+    0    0  -72.6  -48.4 -180.0   46.8 116.6  25.1   18 -1.5   27 -2.2    0  0.0   25 -0.8 11 38
   23 A  27    GLN Q   H H <   >5TS+    0    0  -62.7  -38.8 -170.2   68.9  97.9  31.9   19 -2.8   26 -1.9    0  0.0    0  0.0 11 41
   24 A  28    CYS C   T h <   35TS+    0    0  -69.6  -11.2  165.2   32.3 111.4  44.1   20 -2.2    0  0.0    0  0.0    0  0.0 13 37
   25 A  29    ASN N   T T     <5TS-    0    0 -120.7   18.6  170.4 -105.0 118.0  82.1   22 -0.8    0  0.0    0  0.0    0  0.0  9 27
   26 A  30    GLY G   T T     <5T +    0    0   76.9   21.1  176.8  157.2  62.9  47.8   23 -1.9    0  0.0    0  0.0    0  0.0  6 28
   27 A  31    SER S     t         > T -    0    0  -61.5  144.5 -179.1 -121.4  20.9 117.0    0  0.0   34 -1.9    0  0.0   33 -0.7  6 23
   31 A  35    GLU E   H H >   3 TS+    0    0  -58.8  -32.6  176.8   60.5 109.7  29.7    0  0.0   35 -3.1    0  0.0    0  0.0  6 22
   32 A  36    ALA A   H H >   3 TS+    0    0  -63.2  -39.6 -178.7   45.1 105.5  29.9    0  0.0   36 -1.9    0  0.0    0  0.0  6 21
   33 A  37    VAL V   H H >   < TS+    0    0  -80.2  -30.4  167.5   48.7 114.2  25.1   30 -0.7   37 -1.8    0  0.0    0  0.0 12 28
   34 A  38    LEU L   H H X     TS+    0    0  -59.7  -52.0 -176.8   50.7 112.2  10.0   30 -1.9   38 -2.7    0  0.0    0  0.0 12 38
   35 A  39    ARG R   H H X     TS+    0    0  -54.9  -43.9 -175.5   47.9 110.0  29.9   31 -3.1   39 -2.3    0  0.0    0  0.0  8 31
   36 A  40    ASP D   H H X     TS+    0    0  -74.1  -33.3  172.0   50.0 111.7  28.0   32 -1.9   40 -1.8    0  0.0    0  0.0 10 30
   37 A  41    CYS C   H H X     TS+    0    0  -65.2  -48.6 -179.6   45.5 113.0  16.5   33 -1.8   41 -2.2    0  0.0    0  0.0 13 47
   38 A  42    CYS C   H H X     TS+    0    0  -63.4  -39.9  174.0   57.4 108.6  31.6   34 -2.7   42 -3.1    0  0.0    0  0.0 11 46
   39 A  43    GLN Q   H H X     TS+    0    0  -53.7  -48.5  172.2   46.1 108.9  25.0   35 -2.3   43 -1.0    0  0.0    0  0.0  8 36
   40 A  44    GLN Q   H H <     TS+    0    0  -61.8  -43.7  173.5   47.7 114.1  26.7   36 -1.8    0  0.0    0  0.0    0  0.0 10 44
   41 A  45    LEU L   H H <   > TS+    0    0  -62.4  -39.9 -177.5   62.3 104.3  23.3   37 -2.2   44 -1.5    0  0.0    0  0.0 11 54
   42 A  46    ALA A   H H <   3 TS+    0    0  -58.2  -32.2 -178.9   55.4  99.1  35.5   38 -3.1    0  0.0    0  0.0    0  0.0  8 38
   43 A  47    HIS H   T h <   3 TS+    0    0  -77.3  -20.9  176.7   81.3  92.8  48.1   39 -1.0    0  0.0    0  0.0    0  0.0  6 36
   44 A  48    ILE I   S t     < TS-    0    0  -84.6  143.9 -177.6 -104.0  92.0 130.1   41 -1.5    0  0.0    0  0.0    0  0.0 11 44
   45 A  49    SER S     t >   > T -    0    0  -66.6  156.8  176.0 -108.6  26.6 109.7    0  0.0   48 -1.7    0  0.0   49 -1.2  9 40
   46 A  50    GLU E   T T 4   3 TS+    0    0  -49.1  -33.8 -177.0   54.8 120.1  41.5    0  0.0   91 -2.1    0  0.0    0  0.0  9 42
   47 A  51    TRP W   T T 4   3 TS+    0    0  -75.5  -25.0 -170.3   35.1 115.1  44.3    0  0.0    0  0.0    0  0.0    0  0.0 11 40
   48 A  52    CYS C   T h >   < TS+    0    0 -116.4   -0.1 -178.9   95.1  86.3  65.9   45 -1.7   52 -2.6    0  0.0    0  0.0 12 48
   49 A  53    ARG R   H H X     TS+    0    0  -61.9  -40.7  175.7   45.1  91.0  25.2   45 -1.2   53 -1.8    0  0.0    0  0.0 12 61
   50 A  54    CYS C   H H >     TS+    0    0  -70.2  -33.8  172.4   54.3 111.6  38.4    0  0.0   54 -2.2    0  0.0    0  0.0 12 66
   51 A  55    GLY G   H H >     TS+    0    0  -64.0  -44.1  170.2   50.5 106.3  26.6    0  0.0   55 -2.3    0  0.0    0  0.0  9 58
   52 A  56    ALA A   H H X     TS+    0    0  -56.4  -42.4  178.7   47.7 112.8  25.3   48 -2.6   56 -2.0    0  0.0    0  0.0 13 60
   53 A  57    LEU L   H H X     TS+    0    0  -68.4  -42.7  175.3   50.9 110.0  27.4   49 -1.8   57 -2.4    0  0.0    0  0.0 13 72
   54 A  58    TYR Y   H H X     TS+    0    0  -57.4  -48.7  176.7   49.0 111.5  18.5   50 -2.2   58 -2.6    0  0.0    0  0.0 11 56
   55 A  59    SER S   H H X     TS+    0    0  -56.9  -46.9  176.6   49.9 111.3  29.5   51 -2.3   59 -2.4    0  0.0    0  0.0 11 52
   56 A  60    MET M   H H X     TS+    0    0  -57.5  -52.1  179.6   45.2 112.8  18.7   52 -2.0   60 -2.2    0  0.0    0  0.0 13 57
   57 A  61    LEU L   H H X     TS+    0    0  -60.4  -44.8  176.6   51.3 112.8  31.6   53 -2.4   61 -2.1    0  0.0    0  0.0 10 59
   58 A  62    ASP D   H H X     TS+    0    0  -59.9  -48.3  173.1   48.8 110.5  17.5   54 -2.6   62 -2.5    0  0.0    0  0.0  9 42
   59 A  63    SER S   H H X     TS+    0    0  -56.0  -44.8  179.3   52.4 109.7  28.2   55 -2.4   63 -1.5    0  0.0    0  0.0  9 37
   60 A  64    MET M   H H X     TS+    0    0  -60.6  -41.1  177.8   41.5 114.8  21.4   56 -2.2   64 -2.5    0  0.0    0  0.0 10 39
   61 A  65    TYR Y   H H <     TS+    0    0  -73.8  -33.3 -177.7   52.2 113.8  36.0   57 -2.1    0  0.0    0  0.0    0  0.0  9 34
   62 A  66    LYS K   H H <     TS+    0    0  -82.7  -18.4  167.3   38.5 117.0  50.4   58 -2.5    0  0.0    0  0.0    0  0.0  6 19
   63 A  67    GLU E   H H <     T      0    0  -87.4  -45.5 -178.9  999.9 999.9  32.6   59 -1.5    0  0.0    0  0.0    0  0.0  6 18
   64!A  68    HIS H     h <     T      0    0   30.8  999.9  999.9  999.9 999.9  64.8   60 -2.5    0  0.0    0  0.0    0  0.0  7 22
   65!A  78    GLY G                    0    0  999.9  162.4 -177.3  999.9 999.9 999.9    0  0.0    0  0.0    0  0.0    0  0.0  5 21
   66 A  79    ALA A               +    0    0  -69.3  -23.8 -175.4   43.6 999.9  36.7    0  0.0    0  0.0    0  0.0    0  0.0  7 31
   67 A  80    PHE F   S t     > TS-    0    0 -130.5   92.8 -172.3 -148.7  81.0 148.6    0  0.0   70 -1.6    0  0.0    0  0.0 10 35
   68 A  81    PRO P   T T     3 TS-    0    0  -69.8  122.5  179.7   -1.0  83.2 116.1    0  0.0    0  0.0    0  0.0    0  0.0  6 26
   69 A  82    ARG R   T T     3 TS+    0    0   74.5   15.4  177.0  122.9 107.6  58.0    0  0.0    0  0.0    0  0.0    0  0.0  5 22
   70 A  83    CYS C     t     < T -    0    0 -113.6  142.3  174.6 -129.4  58.6 150.3   67 -1.6    0  0.0    0  0.0    0  0.0 10 29
   71 A  84    ARG R     h >     T -    0    0  -83.7  138.0  177.1 -125.5  21.0 128.6    0  0.0   75 -2.8    0  0.0    0  0.0  9 27
   72 A  85    ARG R   H H >     TS+    0    0  -44.1  -49.0 -176.6   50.4 109.4  31.6    0  0.0   76 -1.9    0  0.0    0  0.0  6 33
   73 A  86    GLU E   H H >     TS+    0    0  -63.5  -45.5 -177.8   42.8 113.2  25.4    0  0.0   77 -1.7    0  0.0    0  0.0  6 31
   74 A  87    VAL V   H H >     TS+    0    0  -75.1  -30.2  174.0   61.4 108.7  28.3    0  0.0   78 -2.7    0  0.0    0  0.0  9 34
   75 A  88    VAL V   H H X     TS+    0    0  -57.5  -50.7 -175.0   38.2 109.9  18.5   71 -2.8   79 -2.6    0  0.0    0  0.0 12 46
   76 A  89    LYS K   H H X     TS+    0    0  -80.0  -23.3  169.7   53.5 115.8  31.6   72 -1.9   80 -1.8    0  0.0    0  0.0 13 51
   77 A  90    LEU L   H H <     TS+    0    0  -68.9  -38.4  177.5   47.4 111.1  31.3   73 -1.7    0  0.0    0  0.0    0  0.0 10 42
   78 A  91    THR T   H H X   > TS+    0    0  -69.0  -46.0  175.1   49.2 111.2  16.2   74 -2.7   81 -1.6    0  0.0   82 -0.5 11 49
   79 A  92    ALA A   H H <   > TS+    0    0  -58.6  -38.2 -179.4   59.6 106.0  25.2   75 -2.6   82 -1.1    0  0.0    0  0.0 12 64
   80 A  93    ALA A   T h <   3 TS+    0    0  -65.0  -17.8 -173.4   38.9 111.7  50.3   76 -1.8  102 -2.7    0  0.0    0  0.0 15 55
   81 A  94    SER S   T h >   < TS+    0    0 -124.1   15.1  177.5  102.2  78.5  72.1   78 -1.6   85 -2.3    0  0.0    0  0.0 11 51
   82 A  95    ILE I   H H X   < TS+    0    0  -64.4  -29.5  177.3   55.8  85.3  25.1   79 -1.1   86 -2.3   78 -0.5    0  0.0 10 62
   83 A  96    THR T   H H 4    >TS+    0    0  -72.7  -34.2  168.3   50.4 106.1  23.5    0  0.0   88 -2.9    0  0.0    0  0.0 16 56
   84 A  97    ALA A   H H 4   >5TS+    0    0  -68.3  -44.6  179.1   50.9 108.0  23.0  100 -0.6   87 -1.4    0  0.0    0  0.0 10 40
   85 A  98    VAL V   H H <   35TS+    0    0  -66.2  -28.2  170.6   48.3 112.3  22.1   81 -2.3    0  0.0    0  0.0    0  0.0  7 41
   86 A  99    CYS C   T h <   35TS-    0    0  -79.1   -5.1 -173.8 -126.9 111.2  57.7   82 -2.3    0  0.0    0  0.0    0  0.0  8 43
   87 A 100    ARG R   T T     <5T +    0    0   53.8   42.1  179.6  144.4  61.2  31.0   84 -1.4    0  0.0    0  0.0    0  0.0  7 32
   88 A 101    LEU L     t       TS-    0    0 -166.2 -158.0 -170.8  -45.1  83.7 160.0   97 -0.5   96 -2.7    0  0.0    0  0.0  7 26
   94 A 107    ALA A   T T     3 TS+    0    0  -60.0  -24.9  174.5   69.3 119.1  45.4    0  0.0    0  0.0    0  0.0    0  0.0  6 17
   95 A 108    SER S   T T     3 TS-    0    0  -58.4  -31.0 -173.2 -121.7 108.0  34.2    0  0.0    0  0.0    0  0.0    0  0.0  5 11
   96 A 109    GLY G     t     < T +    0    0   88.7    9.3  170.5  163.9  53.5  54.5   93 -2.7    0  0.0    0  0.0    0  0.0  7 20
   97 A 110    ASP D     e         -    0    0  -56.1  124.2  179.9 -140.3  28.1 119.3    0  0.0   92 -3.9    0  0.0   93 -0.5  8 18
   98 A 111    GLY G   E E  AA     +   91    0  -90.8  160.5  173.4  151.4  31.3 120.9    0  0.0    0  0.0    0  0.0    0  0.0  8 26
   99 A 112    ALA A   E E  AA     -   90    0 -163.6 -177.0  175.5 -127.0  44.5 159.9   90 -1.7   90 -2.5    0  0.0    0  0.0  9 32
  100 A 113    TYR Y   S S        S+    0    0 -118.1   12.3 -158.4   69.3  86.7  76.3    0  0.0   84 -0.6    0  0.0    0  0.0 11 38
  101 A 114    VAL V   S S        S-    0    0 -146.4  138.9 -175.5 -132.3  72.8 153.5    0  0.0  103 -0.7    0  0.0    0  0.0 11 42
  102 A 115    CYS C     h >   > T -    0    0 -105.1   97.2 -176.2 -179.6  17.9 139.9   80 -2.7  106 -1.7    0  0.0  105 -0.6 13 49
  103 A 116    LYS K   H H >   3 TS+    0    0  -67.8  -28.4  175.1   59.1  82.5  38.2  101 -0.7  107 -1.0    0  0.0    0  0.0  8 41
  104 A 117    ASP D   H H 4   3 TS+    0    0  -65.0  -38.0  175.9   46.2 108.0  21.3    0  0.0    0  0.0    0  0.0    0  0.0 11 41
  105 A 118    VAL V   H H 4   X TS+    0    0  -72.4  -36.2  175.7   57.0 107.4  33.7  102 -0.6  108 -1.1    0  0.0    0  0.0 15 46
  106 A 119    ALA A   H H <   3 TS+    0    0  -65.2  -22.2 -179.7   48.9 108.5  41.9  102 -1.7    0  0.0    0  0.0    0  0.0 11 39
  107 A 120    ALA A   T h X   > TS+    0    0 -102.1    6.3  175.1  178.7  95.5  73.5  103 -1.0  110 -1.9    0  0.0  111 -0.7  9 28
  108 A 121    TYR Y   T T 4   < T +    0    0  -45.8  137.6   13.3   29.7  57.1 100.1  105 -1.1    0  0.0    0  0.0    0  0.0  9 34
  109 A 122    PRO P   T T 4   3 TS+    0    0  -98.7   20.1 -179.7   38.0 130.8 154.4    0  0.0    0  0.0    0  0.0    0  0.0  6 29
  110 A 123    ASP D   T T 4   < T      0    0  -92.1  -77.2 -178.9  999.9 999.9  22.9  107 -1.9    0  0.0    0  0.0    0  0.0  5 22
  111 A 124    ALA A     t <     T      0    0  -73.9  999.9  999.9  999.9 999.9  16.8  107 -0.7    0  0.0    0  0.0    0  0.0  8 24
 
 1hssA.pdb                                                   
 1HSS  CEREAL INHIBITOR  MOL_ID: 1;  MOL_ID: 1;  
 
    author                                                                                                        author   
 Kabs/Sand     TTTSS SS  TTHHHHHHHHTTT    HHHHHHHHHHHHTS TTTHHHHHHHHHHHHHHH   STT  HHHHHHHHTTHHHHTT  EE STT  EES  Kabs/Sand
 chirality   --+++---+---+++++++++++-+----+++++++++++++--+++++++++++++++++   +--+--++++++++++++++-+------+-+-+-+  chirality
     bends     SSSSS SS  SSSSSSSSSSSS     SSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS    SSS  SSSSSSSSSSSSSSS      SSS    S  bends    
     turns    TTTTT     TTTTTTTTTTTTTTT  TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT  TTTTTTTTTTTTTTTTTTTTTT    TTTT      turns    
   5-turns                       >5555<                                                       >5555<              5-turns  
   3-turns    >33<      >>3<<    >>3<<   >33<       >33<>33<                  >33<       >>3<< >33<     >33<      3-turns  
  bridge-2                                                                                                        bridge-2 
  bridge-1                                                                                           AA      AA   bridge-1 
    sheets                                                                                           AA      AA   sheets   
   4-turns    >444<     >4>>X>XX<<<<     >>>>XXXXXX<<<< >44>X>>XXXXXXXXX<<<<      >>>>XXX44<<                4-turns  
   summary    tTTTtS SS tThHHHHHHHHhTTt  hHHHHHHHHHHHHhttTThHHHHHHHHHHHHHHHh  tTTthHHHHHHHHhhHHHHhTt EEetTTteEES  summary  
  sequence  MCYPGQAFQVPALPACRPLLRLQCNGSQVPEAVLRDCCQQLAHISEWCRCGALYSMLDSMYKEHGAFPRCRREVVKLTAASITAVCRLPIVVDASGDGAY  sequence 
                    10        20        30        40        50        60        70        80        90       100
 
    author               author   
 Kabs/Sand  S HHHHTTTT   Kabs/Sand
 chirality  --+++++++    chirality
     bends  S SSSSS S    bends    
     turns   TTTTTTTTTT  turns    
   5-turns               5-turns  
   3-turns   >33X3><3<   3-turns  
  bridge-2               bridge-2 
  bridge-1               bridge-1 
    sheets               sheets   
   4-turns   >>44