Secondary structure calculation program - copyright by David Keith Smith, 1989
 1pytA.pdb                                                   
 1PYT  TERNARY COMPLEX (ZYMOGEN)  MOL_ID: 1;  MOL_ID: 1;  
 Sequence length -   94
             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   4    LYS K                    0    0  999.9  159.6 -179.2  999.9 999.9 999.9    0  0.0    0  0.0    0  0.0    0  0.0  2  9
    2 A   5    GLU E               -    0    0  -55.5  148.5 -179.7 -131.6 999.9  96.9    0  0.0    0  0.0    0  0.0    0  0.0  3 19
    3 A   6    ASP D               +    0    0 -104.3  130.1  179.1  162.4  33.1 152.7    0  0.0    0  0.0    0  0.0    0  0.0  5 22
    4 A   7    PHE F     t     > T +    0    0 -131.5   13.8  179.9  146.2  18.7  77.1    0  0.0    7 -2.2    0  0.0   78 -1.4  9 31
    5 A   8    VAL V   T T     3 TS+    0    0  -55.2  125.5  178.2    3.3  79.4 108.4    0  0.0    0  0.0    0  0.0    0  0.0  9 25
    6 A   9    GLY G   T T     3 TS+    0    0   80.7   -3.3  178.7  137.7  92.6  63.6    0  0.0    0  0.0    0  0.0    0  0.0 10 29
    7 A  10    HIS H     t     < T -    0    0  -68.2  166.0  179.9 -154.0  37.4 106.8    4 -2.2   77 -1.0    0  0.0    0  0.0 14 40
    8 A  11    GLN Q   E E  AA     -   51    0 -147.3  143.1  178.4 -141.6  15.4 175.9   51 -1.5   51 -2.6    0  0.0    0  0.0 16 42
    9 A  12    VAL V   E E  AAB    -   50   74 -104.9  130.9 -177.9 -165.5  27.6 157.3   74 -1.8   74 -1.7    0  0.0   73 -1.4 14 45
   10 A  13    LEU L   E E  AAB    -   49   72 -115.2  153.0  177.2 -136.7  18.9 147.6   49 -2.2   49 -1.6    0  0.0   12 -0.7 14 46
   11 A  14    ARG R   E E  AAB    -   48   71 -113.4   96.1 -178.9 -170.1  25.7 151.6   71 -2.9   71 -1.0    0  0.0    0  0.0 12 43
   12 A  15    ILE I   E E  AAB    -   47   70  -84.5  152.0  177.9 -162.7   6.2 125.5   47 -3.4   47 -2.1   10 -0.7    0  0.0 12 54
   13 A  16    THR T   E E  A B    -    0   69 -136.2  107.7  178.8 -161.3   3.4 159.0   69 -1.7   15 -0.8    0  0.0   69 -0.6 12 41
   14 A  17    ALA A               -    0    0  -92.5  114.1 -179.1 -156.5   7.7 149.5    0  0.0   44 -1.6    0  0.0    0  0.0 14 39
   15 A  18    ALA A   S S        S+    0    0  -55.8  -51.8 -179.4    5.6  70.9  20.5   13 -0.8    0  0.0    0  0.0    0  0.0  9 28
   16 A  19    ASP D   S h >   > TS-    0    0 -136.5  164.2 -178.6  -84.6  91.2 156.8    0  0.0   19 -1.8    0  0.0   20 -1.3  8 24
   17 A  20    GLU E   H H >   3 TS+    0    0  -33.1  -37.5  178.7   60.0 125.0  44.2    0  0.0   21 -2.3    0  0.0    0  0.0  9 25
   18 A  21    ALA A   H H >   3 TS+    0    0  -60.2  -53.0 -179.5   47.3 103.6  16.8    0  0.0   22 -1.6    0  0.0    0  0.0  8 25
   19 A  22    GLU E   H H >   < TS+    0    0  -60.8  -24.5  179.1   56.4 110.9  33.7   16 -1.8   23 -1.1    0  0.0    0  0.0 11 34
   20 A  23    VAL V   H H X     TS+    0    0  -72.9  -48.1  178.9   51.7 102.1  22.2   16 -1.3   24 -1.6    0  0.0    0  0.0 14 37
   21 A  24    GLN Q   H H X     TS+    0    0  -59.3  -33.0 -179.8   53.2 109.1  31.5   17 -2.3   25 -1.4    0  0.0    0  0.0  8 30
   22 A  25    THR T   H H <     TS+    0    0  -73.8  -31.3  177.6   50.0 106.0  35.7   18 -1.6    0  0.0    0  0.0    0  0.0  8 35
   23 A  26    VAL V   H H <   > TS+    0    0  -75.1  -22.9  176.9   50.3 112.7  36.9   19 -1.1   26 -0.6    0  0.0    0  0.0 11 53
   24 A  27    LYS K   H H X   > TS+    0    0  -80.2  -29.9  179.2   64.9  98.2  39.1   20 -1.6   28 -1.3    0  0.0   27 -1.0  9 41
   25 A  28    GLU E   T h <   3 TS+    0    0  -71.4   -0.3  179.0   50.8 102.9  59.6   21 -1.4    0  0.0    0  0.0    0  0.0  8 32
   26 A  29    LEU L   T T 4   < TS+    0    0 -107.3  -17.4 -179.3   62.2 100.7  57.4   23 -0.6    0  0.0    0  0.0    0  0.0  7 42
   27 A  30    GLU E   T T 4   < TS+    0    0  -78.0  -34.1  179.3   57.7  96.3  36.6   24 -1.0    0  0.0    0  0.0    0  0.0  8 36
   28 A  31    ASP D   S t <     TS+    0    0  -63.7  -32.6 -179.6   94.4  83.1  36.4   24 -1.3   30 -2.1    0  0.0    0  0.0  6 22
   29 A  32    LEU L     g     > T -    0    0  -66.0   81.2 -179.1 -178.1  57.2 115.2    0  0.0   32 -1.8    0  0.0    0  0.0  8 25
   30 A  33    GLU E   G G     > TS+    0    0  -51.8  -41.8 -179.0   67.9  70.5  33.1   28 -2.1   33 -1.7    0  0.0    0  0.0  7 20
   31 A  34    HIS H   G G     3 TS+    0    0  -57.4  -19.5 -179.2   66.7  88.5  49.3    0  0.0    0  0.0    0  0.0    0  0.0  4 21
   32 A  34B   LEU L   G G     < TS-    0    0  -72.8  -26.4 -179.8 -147.0  90.0  42.1   29 -1.8    0  0.0    0  0.0    0  0.0  8 31
   33 A  34C   GLN Q     g     < T -    0    0   56.3   52.2 -179.9 -175.1  24.2  25.1   30 -1.7    0  0.0    0  0.0    0  0.0  9 32
   34 A  35    LEU L               -    0    0  -77.8  141.3  177.9 -152.1  19.5 119.2    0  0.0   36 -0.7    0  0.0    0  0.0 10 42
   35 A  36    ASP D   E E  AC     -   50    0 -114.7   97.0 -178.5 -151.6  13.1 154.6   50 -2.5   50 -3.1    0  0.0   37 -0.9  7 38
   36 A  37    PHE F   E E  AC > T +   49    0  -74.0  104.9  178.1  177.8  18.8 127.6   34 -0.7   39 -0.5    0  0.0    0  0.0  9 41
   37 A  38    TRP W   E E  A* 3 TS+    0    0  -74.0  -31.7  179.3   16.7  89.0  35.4   35 -0.9    0  0.0   48 -0.6    0  0.0  8 30
   38 A  39    ARG R   E E  AC 3 TS-   48    0 -140.7   74.1 -177.7 -155.6  95.2 130.2   48 -3.2   48 -0.7    0  0.0    0  0.0  8 32
   39 A  40    GLY G     t     < T -    0    0  -47.4  165.1  180.0  -61.0  36.0  85.8   36 -0.5    0  0.0    0  0.0    0  0.0  8 36
   40 A  41    PRO P               +    0    0  -51.6  141.0  178.4  144.6  66.9  95.9    0  0.0    0  0.0    0  0.0    0  0.0  9 37
   41 A  42    GLY G               -    0    0 -147.2 -138.8  179.2  -14.0  54.9 116.0    0  0.0    0  0.0    0  0.0    0  0.0  7 29
   42 A  47    GLN Q   S t     > TS-    0    0  -71.8  149.1  179.3  -95.6  83.7 118.9    0  0.0   45 -1.3    0  0.0    0  0.0  7 23
   43 A  48    PRO P   T T     3 TS+    0    0  -63.0  154.4 -179.6   40.1 112.6 109.1    0  0.0    0  0.0    0  0.0    0  0.0 11 27
   44 A  49    GLY G   T T     3 TS+    0    0   98.8  -40.7  178.7  104.3  90.3  97.6   14 -1.6    0  0.0    0  0.0    0  0.0  8 25
   45 A  50    SER S   S t     < TS-    0    0  -69.8  156.4  179.4  -98.1  82.1 105.0   42 -1.3    0  0.0    0  0.0    0  0.0  8 30
   46 A  51    PRO P               -    0    0  -83.2  149.0  179.1 -151.9  24.8 127.4    0  0.0   48 -0.6    0  0.0    0  0.0  9 33
   47 A  52    ILE I   E E  AA     -   12    0 -117.7  103.7 -179.9 -172.0  15.6 166.5   12 -2.1   12 -3.4    0  0.0    0  0.0 14 46
   48 A  53    ASP D   E E  AAC    +   11   38  -98.7  135.5 -178.4  169.3  11.7 152.7   38 -0.7   38 -3.2   46 -0.6   37 -0.6 12 44
   49 A  54    VAL V   E E  AAC    -   10   36 -148.0  143.3  175.7 -137.4  33.4 173.7   10 -1.6   10 -2.2    0  0.0   51 -0.6 15 49
   50 A  55    ARG R   E E  AAC    -    9   35 -101.3  117.3 -179.4 -166.9  24.8 161.1   35 -3.1   35 -2.5    0  0.0    0  0.0 12 51
   51 A  56    VAL V   E E  AA     -    8    0 -110.3  122.3 -179.6 -121.1  21.4 161.0    8 -2.6    8 -1.5   49 -0.6    0  0.0 15 51
   52 A  57    PRO P     h >   > T -    0    0  -53.8  155.3 -179.4 -106.0  27.6  99.7    0  0.0   55 -0.7    0  0.0   56 -0.7 13 39
   53 A  58    PHE F   H H >   > TS+    0    0  -57.2  -42.8 -179.8   51.9 117.2  27.5    0  0.0   56 -1.1    0  0.0   57 -0.5 10 33
   54 A  59    PRO P   H H 4   3 TS+    0    0  -66.8  -23.8 -179.5   41.6 115.9  32.8    0  0.0    0  0.0    0  0.0    0  0.0  5 28
   55 A  60    SER S   H H >   < TS+    0    0  -99.2    6.9 -177.2   97.4  93.0  64.0   52 -0.7   59 -2.0    0  0.0    0  0.0 10 33
   56 A  61    LEU L   H H X   < TS+    0    0  -59.5  -60.4 -179.0   34.0  85.8  22.8   53 -1.1   60 -2.0   52 -0.7    0  0.0 11 42
   57 A  62    GLN Q   H H X     TS+    0    0  -67.4  -41.2  178.9   53.8 117.6  26.0   53 -0.5   61 -2.3    0  0.0    0  0.0  8 30
   58 A  63    ALA A   H H >     TS+    0    0  -62.5  -38.3 -179.9   48.5 109.5  32.9    0  0.0   62 -1.3    0  0.0    0  0.0  7 31
   59 A  64    VAL V   H H X     TS+    0    0  -68.8  -46.0  179.3   49.8 111.7  16.5   55 -2.0   63 -2.5    0  0.0    0  0.0  9 46
   60 A  65    LYS K   H H X   > TS+    0    0  -54.6  -64.2  179.0   45.0 112.0  13.4   56 -2.0   64 -3.0    0  0.0   63 -0.5  8 42
   61 A  66    VAL V   H H X   3 TS+    0    0  -51.8  -31.2  178.4   56.4 110.8  36.2   57 -2.3   65 -3.1    0  0.0    0  0.0  8 26
   62 A  67    PHE F   H H X   3 TS+    0    0  -62.4  -50.3  179.4   39.7 114.0  14.7   58 -1.3   66 -0.8    0  0.0    0  0.0  8 34
   63 A  68    LEU L   H H <   X>TS+    0    0  -59.9  -60.6 -180.0   47.9 117.2  11.3   59 -2.5   66 -1.7   60 -0.5   68 -1.3 12 41
   64 A  69    GLU E   H H <   >5TS+    0    0  -47.4  -50.3 -180.0   54.2 109.4  25.6   60 -3.0   67 -2.4    0  0.0    0  0.0  9 26
   65 A  70    ALA A   H H <   35TS+    0    0  -58.6  -27.2 -179.2   48.1 109.5  46.9   61 -3.1    0  0.0    0  0.0    0  0.0  7 20
   66 A  71    HIS H   T h <   <5TS-    0    0  -96.8    5.7 -179.1 -116.2 115.5  72.8   63 -1.7    0  0.0   62 -0.8    0  0.0  6 27
   67 A  72    GLY G   T T     <5T +    0    0   58.0   52.0  179.6  150.4  63.3  15.9   64 -2.4    0  0.0    0  0.0    0  0.0  6 24
   68 A  73    ILE I     t           T -    0    0 -150.6   99.8  179.9 -167.0  61.5 139.3    0  0.0   80 -0.9    0  0.0    0  0.0 12 31
   77 A  82    VAL V   H H >   > TS+    0    0  -57.0  -40.3 -179.3   61.5  86.4  29.1    7 -1.0   81 -2.0    0  0.0   80 -0.8 13 36
   78 A  83    GLN Q   H H >   3 TS+    0    0  -58.3  -38.8  179.8   57.2  99.1  25.8    4 -1.4   82 -2.4    0  0.0    0  0.0 11 26
   79 A  84    SER S   H H >   3 TS+    0    0  -60.9  -32.5  176.9   47.5 107.0  33.3    0  0.0   83 -0.9    0  0.0    0  0.0  8 25
   80 A  85    LEU L   H H X   X TS+    0    0  -67.7  -56.3  179.6   48.3 112.2  14.5   76 -0.9   84 -2.6   77 -0.8   83 -1.4  8 24
   81 A  86    LEU L   H H X   3 TS+    0    0  -50.9  -37.9 -179.8   58.1 108.1  28.7   77 -2.0   85 -2.7    0  0.0    0  0.0  8 25
   82 A  87    ASP D   H H X   3 TS+    0    0  -63.5  -34.0  177.7   44.5 108.0  36.5   78 -2.4   86 -1.0    0  0.0    0  0.0  8 23
   83 A  88    GLU E   H H X   < TS+    0    0  -72.7  -53.3  178.5   51.2 112.4  19.7   80 -1.4   87 -1.9   79 -0.9    0  0.0  8 19
   84 A  89    GLU E   H H X     TS+    0    0  -46.9  -55.6 -179.3   48.0 110.8  23.4   80 -2.6   88 -2.4    0  0.0    0  0.0  8 17
   85 A  90    GLN Q   H H X     TS+    0    0  -58.0  -34.7 -179.9   52.7 110.8  31.3   81 -2.7   89 -1.7    0  0.0    0  0.0  8 19
   86 A  91    GLU E   H H X     TS+    0    0  -73.6  -28.5  179.2   49.8 108.1  38.1   82 -1.0   90 -1.8    0  0.0    0  0.0  8 14
   87 A  92    GLN Q   H H X     TS+    0    0  -73.1  -49.8  179.1   53.0 108.4  16.0   83 -1.9   91 -1.8    0  0.0    0  0.0  8 14
   88 A  93    MET M   H H <     TS+    0    0  -51.0  -46.5 -179.7   46.2 111.2  29.7   84 -2.4    0  0.0    0  0.0    0  0.0  8 14
   89 A  94    PHE F   H H <   > TS+    0    0  -64.9  -47.2 -179.6   54.0 109.1  17.0   85 -1.7   92 -1.7    0  0.0    0  0.0  7 13
   90 A  95    ALA A   H H <   3 TS+    0    0  -57.0  -24.9 -178.4   46.6 113.3  40.1   86 -1.8    0  0.0    0  0.0    0  0.0  6 12
   91 A  96    SER S   T h <   3 TS+    0    0 -109.9   31.3 -177.5  130.0  82.8  89.7   87 -1.8    0  0.0    0  0.0    0  0.0  6 11
   92 A  97    GLN Q     t     < T +    0    0  -99.9  129.4  178.2  123.0  19.1 137.2   89 -1.7    0  0.0    0  0.0    0  0.0  6 10
   93 A  98    SER S                    0    0 -162.9  169.4  179.2  999.9 999.9 165.1    0  0.0    0  0.0    0  0.0    0  0.0  3  7
   94 A  99    ARG R                    0    0 -105.4  999.9  999.9  999.9 999.9 157.9    0  0.0    0  0.0    0  0.0    0  0.0  2  6
 
 1pytA.pdb                                                   
 1PYT  TERNARY COMPLEX (ZYMOGEN)  MOL_ID: 1;  MOL_ID: 1;  
 
    author                                                                                                  author   
 Kabs/Sand      TT EEEEEE SSHHHHHHHHTTTS GGG  EEEE   STTS EEEEE HHHHHHHHHHHHHTT EEEEEES HHHHHHHHHHHHHHT     Kabs/Sand
 chirality   -++++--------+-++++++++++++-++----++--+--++---+----+++++++++++++-+-+--++-+-++++++++++++++++    chirality
     bends      SS        SSSSSSSSSSSSSS SSS    SS   SSSS       SSSSSSSSSSSSSS      S S SSSSSSSSSSSSSSS     bends    
     turns     TTTT        TTTTTTTTTTTTTTTTTT  TTTT  TTTT      TTTTTTTTTTTTTTTTT       TTTTTTTTTTTTTTTTT    turns    
   5-turns                                                                >5555<                            5-turns  
   3-turns     >33<        >33<   >>3<< >>3<<  >33<  >33<      >>3<<   >33X>3<<         >33X33<     >33<    3-turns  
  bridge-2          BBBBB                                  CCC                                              bridge-2 
  bridge-1         AAAAA                      CC*C        AAAAA                 BBBB*B                      bridge-1 
    sheets         AAAAAA                     AAAA        AAAAA                 AAAAAA                      sheets   
   4-turns                 >>>>XX<>4>XX>XXXX<<<<         >>>>XXXXXXXX<<<<     4-turns  
   summary     tTTtEEEEEE ShHHHHHHHHhTTtgGGGg EEEEt  tTTt EEEEEhHHHHHHHHHHHHHhTtEEEEEEShHHHHHHHHHHHHHHht    summary  
  sequence  KEDFVGHQVLRITAADEAEVQTVKELEDLEHLQLDFWRGPGQPGSPIDVRVPFPSLQAVKVFLEAHGIRYRIMIEDVQSLLDEEQEQMFASQSR  sequence 
                    10        20        30        40        50        60        70        80        90