Secondary structure calculation program - copyright by David Keith Smith, 1989
 1tkiA.pdb                                                   
 1TKI  SERINE KINASE  MOL_ID: 1;  MOL_ID: 1;  
 Sequence length -  321
             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  18    LYS K                    0    0  999.9 -113.7 -178.8  999.9 999.9 999.9    0  0.0    0  0.0    0  0.0    0  0.0  3 31
    2 A  19    GLU E               +    0    0   54.4   15.1 -178.3   44.2 999.9  60.3    0  0.0    0  0.0    0  0.0    0  0.0  9 30
    3 A  20    LEU L     t >   > T +    0    0 -161.5    0.0 -177.2  108.3  67.6  64.1    0  0.0    7 -1.7    0  0.0    6 -1.6  8 37
    4 A  21    TYR Y   T T 4   3 T +    0    0  -70.5   -1.6  178.8   75.0  68.3  61.0    0  0.0    0  0.0    0  0.0    0  0.0  7 31
    5 A  22    GLU E   T T 4   3 TS+    0    0  -80.4  -19.6 -179.1   14.5 118.1  45.3    0  0.0    0  0.0    0  0.0    0  0.0  4 21
    6 A  23    LYS K   T e 4   < TS+    0    0 -128.5  -14.5 -178.3   50.3 124.7  59.5    3 -1.6   27 -1.9    0  0.0    0  0.0  8 29
    7 A  24    TYR Y   E E AAB >T -    7   31  -75.6  112.6 -178.3 -147.2  19.1 134.1   31 -2.8   30 -3.0    0  0.0   31 -0.5 12 33
   27 A  44    THR T   T e 4    5TS+    0    0  -49.3  -46.1 -179.0   53.4  90.7  30.9    6 -1.9    0  0.0   25 -0.8    0  0.0  9 22
   28 A  45    SER S   T T 4    5TS+    0    0  -58.7  -50.9 -178.1   18.8 126.6  22.2    0  0.0    0  0.0    0  0.0    0  0.0  5 16
   29 A  46    SER S   T T 4    5TS-    0    0  -97.7  -14.7 -177.9 -131.3  93.1  54.7    0  0.0    0  0.0    0  0.0    0  0.0  5 15
   30 A  47    LYS K   T T <    5T +    0    0   67.7   19.5  179.4  152.0  55.4  49.0   26 -3.0    0  0.0    0  0.0    0  0.0  7 20
   31 A  48    LYS K   E E  AB   T -    0    0 -144.1  160.8  178.2  -11.0  44.3 157.6    0  0.0   44 -1.3    0  0.0    0  0.0  9 29
   42 A  59    GLY G   T h >   > TS+    0    0   57.2 -134.6 -179.6    6.1 122.9  99.0   73 -0.6   45 -1.9    0  0.0   46 -0.7  8 21
   43 A  60    THR T   H H >   > TS+    0    0  -51.8  -32.8 -179.2   61.7 127.8  37.2    0  0.0   47 -0.9    0  0.0   46 -0.5  6 21
   44 A  61    ASP D   H H >   < TS+    0    0  -71.2  -21.8  178.3   66.3  90.1  43.7   41 -1.3   48 -1.8    0  0.0    0  0.0  9 30
   45 A  62    GLN Q   H H >   < TS+    0    0  -66.9  -33.8  178.6   57.6  96.0  29.7   42 -1.9   49 -2.8    0  0.0    0  0.0 11 33
   46 A  63    VAL V   H H X   < TS+    0    0  -60.5  -41.9  179.5   51.0 105.5  22.8   42 -0.7   50 -1.6   43 -0.5    0  0.0  8 32
   47 A  64    LEU L   H H X     TS+    0    0  -62.6  -42.5  179.9   47.2 110.7  26.3   43 -0.9   51 -1.6    0  0.0    0  0.0 10 39
   48 A  65    VAL V   H H X     TS+    0    0  -67.0  -38.4 -179.9   52.7 110.8  25.5   44 -1.8   52 -2.2    0  0.0    0  0.0 11 49
   49 A  66    LYS K   H H X     TS+    0    0  -68.7  -27.7  177.8   54.8 104.9  38.7   45 -2.8   53 -1.8    0  0.0    0  0.0  8 45
   50 A  67    LYS K   H H X     TS+    0    0  -70.9  -38.3  178.2   49.4 108.3  26.0   46 -1.6   54 -1.8    0  0.0    0  0.0  8 41
   51 A  68    GLU E   H H X     TS+    0    0  -63.6  -42.7  179.3   50.6 110.6  22.9   47 -1.6   55 -2.3    0  0.0    0  0.0 15 55
   52 A  69    ILE I   H H X     TS+    0    0  -63.4  -36.1  179.1   58.3 104.4  32.0   48 -2.2   56 -1.9    0  0.0    0  0.0  9 50
   53 A  70    SER S   H H X     TS+    0    0  -60.6  -43.1  179.3   46.2 107.9  22.7   49 -1.8   57 -2.4    0  0.0    0  0.0  9 44
   54 A  71    ILE I   H H X     TS+    0    0  -65.0  -47.4  179.9   47.6 113.7  18.9   50 -1.8   58 -2.4    0  0.0    0  0.0 11 49
   55 A  72    LEU L   H H <     TS+    0    0  -65.4  -27.0 -179.7   45.3 116.5  40.1   51 -2.3    0  0.0    0  0.0    0  0.0 13 51
   56 A  73    ASN N   H H <     TS+    0    0  -86.4  -35.4 -178.8   27.5 125.2  34.2   52 -1.9    0  0.0    0  0.0    0  0.0  8 38
   57 A  74    ILE I   H H <     TS+    0    0  -94.3  -44.6 -179.2   58.9 114.4  29.9   53 -2.4   59 -1.8    0  0.0    0  0.0  6 32
   58 A  75    ALA A   S h <     TS+    0    0  -86.6   64.8 -179.6  168.1  75.7 116.4   54 -2.4    0  0.0    0  0.0    0  0.0  9 40
   59 A  76    ARG R               +    0    0  -83.2  138.4 -178.8  162.1   1.8 127.5   57 -1.8    0  0.0    0  0.0    0  0.0  9 38
   60 A  77    HIS H     t     > T -    0    0 -153.6  153.2  179.8 -110.2  50.5 171.1    0  0.0   63 -2.0    0  0.0    0  0.0  8 40
   61 A  78    ARG R   T T     3 TS+    0    0  -54.2  -34.2 -179.0   43.5 119.8  38.3    0  0.0    0  0.0    0  0.0    0  0.0  7 37
   62 A  79    ASN N   T T     3 TS+    0    0 -100.2   16.2  179.6   91.0  97.0  79.6    0  0.0  145 -2.8    0  0.0    0  0.0 12 50
   63 A  80    ILE I   B B   a < TS-  145    0 -115.0  127.2 -179.9  -96.2  93.8 163.3   60 -2.0    0  0.0    0  0.0    0  0.0 11 57
   64 A  81    LEU L               -    0    0  -42.7  120.7 -178.2 -118.6  45.8  98.8  145 -2.4   66 -0.6    0  0.0    0  0.0 11 66
   65 A  82    HIS H     e         -    0    0  -74.1  112.1  177.3 -153.0  19.3 125.1    0  0.0   81 -1.9    0  0.0   67 -0.8  9 45
   66 A  83    LEU L   E E  AD     -   80    0  -85.8  111.2 -179.7 -178.2  13.9 140.9   64 -0.6    0  0.0    0  0.0    0  0.0 11 49
   67 A  84    HIS H   E E  A*     -    0    0  -76.9  -44.6 -179.1  -17.3  62.5  27.3   79 -2.3    0  0.0   65 -0.8    0  0.0  8 41
   68 A  85    GLU E   E E  AD     -   79    0 -161.6  154.7  179.1 -152.2  55.3 169.5   79 -1.8   79 -3.3    0  0.0    0  0.0  7 42
   69 A  86    SER S   E E  AD     -   78    0 -135.2  144.5  179.3 -164.0   8.9 171.9    0  0.0    0  0.0    0  0.0    0  0.0 10 46
   70 A  87    PHE F   E E  AD     -   77    0 -124.4  161.5 -179.5 -166.0   5.8 148.9   77 -2.6   77 -1.6    0  0.0    0  0.0  9 40
   71 A  88    GLU E   E E  AD     +   76    0 -151.5  150.3  178.5  164.4  13.7 176.9    0  0.0    0  0.0    0  0.0    0  0.0  8 35
   72 A  89    SER S   E E  AD > T -   75    0 -148.7  178.0 -179.4  -88.1  55.8 151.2   75 -1.1   75 -0.5    0  0.0    0  0.0  7 25
   73 A  90    MET M   T T     3 TS+    0    0  -70.5  -13.8 -178.1   24.9 125.1  48.3    0  0.0   42 -0.6    0  0.0    0  0.0  6 24
   74 A  91    GLU E   T T     3 TS+    0    0 -136.4   15.1  179.9   23.9 123.5  74.5    0  0.0    0  0.0    0  0.0    0  0.0  8 27
   75 A  92    GLU E   E E  A D< T -    0   72 -176.9  149.5  179.5 -150.3  52.3 156.7   72 -0.5   72 -1.1    0  0.0    0  0.0 13 39
   76 A  93    LEU L   E E  ACD    -   38   71 -126.2  150.4  178.3 -152.2   9.0 156.4   38 -1.9   38 -3.1    0  0.0    0  0.0 14 48
   77 A  94    VAL V   E E  ACD    -   37   70 -128.3  120.8 -179.8 -165.1   5.8 169.8   70 -1.6   70 -2.6    0  0.0   79 -0.6 13 59
   78 A  95    MET M   E E  ACD    -   36   69 -108.0  116.1 -179.6 -161.1   5.8 158.1   36 -2.8   36 -2.9    0  0.0   80 -0.7 13 67
   79 A  96    ILE I   E E  ACD    +   35   68 -102.6  114.6 -178.3  177.6  16.7 152.3   68 -3.3   67 -2.3   77 -0.6   68 -1.8 12 60
   80 A  97    PHE F   E E  ACD    -   34   66 -110.1  169.3  176.5  -87.8  37.5 125.9   34 -3.1   34 -2.7   78 -0.7    0  0.0 13 62
   81 A  98    GLU E     e         -    0    0  -68.3  155.5 -179.9 -104.5  53.6 113.0   65 -1.9   83 -0.7    0  0.0    0  0.0 11 53
   82 A  99    PHE F               -    0    0  -92.4  115.3  179.4 -168.7  37.0 142.4    0  0.0    0  0.0    0  0.0    0  0.0  9 55
   83 A 100    ILE I               +    0    0 -103.3  130.4 -178.3  178.7  10.8 153.2   81 -0.7    0  0.0    0  0.0    0  0.0 10 53
   84 A 101    SER S               +    0    0 -112.1   -1.5 -179.6  100.9  45.2  63.9  136 -2.4    0  0.0    0  0.0    0  0.0 11 45
   85 A 102    GLY G               -    0    0  -73.7 -172.2  180.0 -115.8  65.7  86.7  135 -1.1  295 -0.6  136 -0.8    0  0.0 14 45
   86 A 103    LEU L               -    0    0 -119.3  167.6  176.1  -97.8  29.5 135.6    0  0.0  135 -2.3    0  0.0    0  0.0 14 52
   87 A 104    ASP D   B h > B > T -  134    0  -81.9  156.4 -177.7 -101.6  47.0 126.2    0  0.0   91 -2.5    0  0.0   90 -0.9 13 61
   88 A 105    ILE I   H H >   3 TS+    0    0  -48.9  -38.6  179.5   52.0 121.0  35.3  133 -0.5   92 -2.3    0  0.0    0  0.0 10 69
   89 A 106    PHE F   H H >   3 TS+    0    0  -69.2  -35.3  178.5   46.1 111.4  31.6    0  0.0   93 -0.7    0  0.0    0  0.0 11 57
   90 A 107    GLU E   H H 4   < TS+    0    0  -71.4  -40.8 -179.7   51.5 113.0  25.6   87 -0.9    0  0.0    0  0.0    0  0.0  8 53
   91 A 108    ARG R   H H <   > TS+    0    0  -63.8  -40.0  179.2   46.3 110.9  27.2   87 -2.5   94 -1.1    0  0.0    0  0.0  9 46
   92 A 109    ILE I   H H <   3 TS+    0    0  -77.4  -13.5  178.6   68.4 101.3  49.9   88 -2.3    0  0.0    0  0.0    0  0.0 11 47
   93 A 110    ASN N   T h <   3 TS+    0    0  -80.7   -4.4  178.5   72.6  93.6  61.4   89 -0.7    0  0.0    0  0.0    0  0.0  8 35
   94 A 111    THR T   S t     < TS-    0    0  -93.0 -167.9  179.7 -127.2  84.5 100.5   91 -1.1    0  0.0    0  0.0    0  0.0  7 24
   95 A 112    SER S   S S        S+    0    0 -118.1  -19.1 -179.9   67.5  98.4  54.9    0  0.0    0  0.0    0  0.0    0  0.0  6 22
   96 A 113    ALA A   S S        S+    0    0  -73.2  -24.4 -179.2   67.4  95.6  40.8    0  0.0    0  0.0    0  0.0    0  0.0  4 21
   97 A 114    PHE F               -    0    0 -104.0  134.3  178.7 -163.5  65.7 146.6    0  0.0    0  0.0    0  0.0    0  0.0  7 35
   98 A 115    GLU E               -    0    0 -117.5  122.5  179.8 -134.5  17.5 165.3    0  0.0    0  0.0    0  0.0    0  0.0  8 38
   99 A 116    LEU L               +    0    0  -78.2  134.8  178.4  149.5  38.7 125.9    0  0.0  273 -3.0    0  0.0    0  0.0 11 45
  100 A 117    ASN N     h >     T -    0    0 -152.5  171.3 -178.5  -94.9  59.8 157.3    0  0.0  104 -1.6    0  0.0    0  0.0 11 47
  101 A 118    GLU E   H H >     TS+    0    0  -65.1  -30.4  179.7   62.0 118.9  35.0    0  0.0  105 -3.0    0  0.0    0  0.0 13 52
  102 A 119    ARG R   H H >     TS+    0    0  -61.4  -43.6  179.1   46.7 105.6  24.1  269 -1.8  106 -2.2    0  0.0    0  0.0 11 40
  103 A 120    GLU E   H H >     TS+    0    0  -64.9  -40.6  179.9   49.9 112.9  26.9    0  0.0  107 -2.1    0  0.0    0  0.0  8 55
  104 A 121    ILE I   H H X     TS+    0    0  -65.4  -45.5  178.9   48.6 110.7  20.1  100 -1.6  108 -3.4    0  0.0    0  0.0 12 67
  105 A 122    VAL V   H H X     TS+    0    0  -59.8  -45.6 -179.9   49.8 111.6  22.4  101 -3.0  109 -3.0    0  0.0    0  0.0 12 57
  106 A 123    SER S   H H X     TS+    0    0  -58.5  -43.8 -179.9   43.5 115.7  25.6  102 -2.2  110 -1.2    0  0.0    0  0.0 10 50
  107 A 124    TYR Y   H H X     TS+    0    0  -66.5  -53.1 -179.0   44.7 117.0  16.9  103 -2.1  111 -1.7    0  0.0    0  0.0 11 62
  108 A 125    VAL V   H H X     TS+    0    0  -63.7  -36.2 -180.0   58.9 107.3  32.4  104 -3.4  112 -2.4    0  0.0    0  0.0  9 70
  109 A 126    HIS H   H H X     TS+    0    0  -61.6  -40.3 -180.0   47.0 107.7  26.6  105 -3.0  113 -1.5    0  0.0    0  0.0 10 57
  110 A 127    GLN Q   H H X     TS+    0    0  -68.5  -41.5  179.2   51.6 110.3  26.8  106 -1.2  114 -2.1    0  0.0    0  0.0 11 52
  111 A 128    VAL V   H H X     TS+    0    0  -62.2  -40.2  179.3   52.0 109.2  25.6  107 -1.7  115 -2.4    0  0.0    0  0.0 11 66
  112 A 129    CYS C   H H X     TS+    0    0  -65.4  -35.0  178.4   52.5 106.8  32.0  108 -2.4  116 -2.4    0  0.0    0  0.0 12 62
  113 A 130    GLU E   H H X     TS+    0    0  -66.3  -42.8  179.0   48.6 110.0  24.0  109 -1.5  117 -2.2    0  0.0    0  0.0 11 47
  114 A 131    ALA A   H H X     TS+    0    0  -62.1  -43.4  179.4   47.4 113.6  22.4  110 -2.1  118 -2.9    0  0.0    0  0.0 12 57
  115 A 132    LEU L   H H X     TS+    0    0  -66.3  -39.0  179.0   53.3 108.4  30.4  111 -2.4  119 -2.9    0  0.0    0  0.0 11 63
  116 A 133    GLN Q   H H X     TS+    0    0  -60.7  -44.2  179.3   45.4 113.7  18.5  112 -2.4  120 -1.7    0  0.0    0  0.0 11 46
  117 A 134    PHE F   H H X     TS+    0    0  -63.4  -52.9  179.9   45.6 114.6  19.8  113 -2.2  121 -0.7    0  0.0    0  0.0  9 43
  118 A 135    LEU L   H H <   >>TS+    0    0  -59.0  -42.3 -179.8   50.3 113.9  23.2  114 -2.9  123 -2.6    0  0.0  121 -1.0 12 51
  119 A 136    HIS H   H H <   >5TS+    0    0  -68.6  -29.1  178.3   60.7 101.1  36.8  115 -2.9  122 -1.7    0  0.0    0  0.0 11 46
  120 A 137    SER S   H H <   35TS+    0    0  -70.1  -17.3  178.9   49.5 106.7  45.5  116 -1.7    0  0.0    0  0.0    0  0.0  7 33
  121 A 138    HIS H   T h <   <5TS-    0    0 -102.4   12.6  179.8 -111.3 121.8  80.3  118 -1.0    0  0.0  117 -0.7    0  0.0  8 33
  122 A 139    ASN N   T e     <5T +    0    0   61.4   30.9  179.6  150.2  68.6  37.5  119 -1.7  154 -2.7    0  0.0  124 -0.5  9 39
  123 A 140    ILE I   E E  BE   T -    0    0 -136.7  156.9 -179.9 -110.0  67.6 164.5  127 -1.5  132 -1.6    0  0.0    0  0.0 10 67
  130 A 147    PRO P   G G     > TS+    0    0  -55.1  -39.9 -178.9   56.7 115.3  33.1    0  0.0  133 -1.4    0  0.0    0  0.0  9 75
  131 A 148    GLU E   G G     3 TS+    0    0  -71.5  -10.4 -179.2   57.4 102.2  50.2    0  0.0    0  0.0    0  0.0    0  0.0  7 66
  132 A 149    ASN N   G e     < TS+    0    0 -103.1   11.6 -179.2   77.9  92.8  75.2  129 -1.6  146 -2.7    0  0.0  147 -0.7 11 66
  133 A 150    ILE I   E E  CF < T -  145    0 -127.0  116.9 -177.6 -179.8  59.0 167.3  130 -1.4   88 -0.5    0  0.0    0  0.0 13 67
  134 A 151    ILE I   E E  CFB    -  144   87 -119.6  142.7  177.8 -117.3  29.1 156.7  144 -2.6  144 -2.4    0  0.0    0  0.0 16 58
  135 A 152    TYR Y   E E  CF     -  143    0  -74.0  144.2 -178.2 -122.3  28.1 122.3   86 -2.3   85 -1.1    0  0.0    0  0.0 16 49
  136 A 153    GLN Q   S e        S-    0    0  -53.4  -50.8  178.4   -4.6  87.9  24.7  142 -2.7   84 -2.4    0  0.0   85 -0.8 12 42
  137 A 154    THR T   S S        S-    0    0 -133.0  179.9  179.5  -94.1  83.3 139.6    0  0.0    0  0.0    0  0.0    0  0.0  9 34
  138 A 155    ARG R   S S        S+    0    0  -75.8   -6.7 -179.4   35.2 126.7  55.5    0  0.0    0  0.0    0  0.0    0  0.0  8 32
  139 A 156    ARG R   S S        S+    0    0 -116.8  -22.0 -178.1  100.7  97.8  54.0    0  0.0    0  0.0    0  0.0    0  0.0  5 27
  140 A 157    SER S               -    0    0  -71.8  152.0  178.3 -156.4  55.0 105.4    0  0.0    0  0.0    0  0.0    0  0.0  8 30
  141 A 158    SER S               +    0    0 -100.2  -10.2  179.6  108.4  65.4  60.9    0  0.0    0  0.0    0  0.0    0  0.0  8 40
  142 A 159    THR T     e         -    0    0  -71.8  133.2 -179.5 -153.5  58.1 119.5    0  0.0  136 -2.7    0  0.0    0  0.0  9 43
  143 A 160    ILE I   E E  CF     -  135    0 -109.9  156.0  179.0 -156.2   8.0 140.2    0  0.0    0  0.0    0  0.0    0  0.0 12 51
  144 A 161    LYS K   E E  CF     -  134    0 -133.4  124.2  177.3 -139.3  14.6 174.8  134 -2.4  134 -2.6    0  0.0  146 -0.6 12 60
  145 A 162    ILE I   E E  CFa    -  133   63  -80.3  122.2 -177.1 -179.8  24.6 139.8   62 -2.8   64 -2.4    0  0.0    0  0.0 11 68
  146 A 163    ILE I     e         +    0    0 -105.4   -5.3 -178.8   81.0  49.9  61.0  132 -2.7  148 -0.5  144 -0.6    0  0.0 11 68
  147 A 164    GLU E               +    0    0 -111.5  126.7 -179.7  145.5  31.5 155.6  132 -0.7    0  0.0    0  0.0    0  0.0 10 66
  148 A 165    PHE F     t     > T +    0    0 -141.0   22.9 -178.9  120.6  32.2  85.0  146 -0.5  151 -0.7    0  0.0    0  0.0 12 62
  149 A 166    GLY G   T T     3 TS+    0    0  -67.9  -14.2  179.5   31.9  86.7  54.6    0  0.0    0  0.0    0  0.0    0  0.0 10 58
  150 A 167    GLN Q   T T     3 TS+    0    0 -121.7    1.7 -179.4  121.8  90.1  70.1    0  0.0    0  0.0    0  0.0    0  0.0 11 65
  151 A 168    ALA A     t     < T +    0    0  -69.0  142.6 -179.5  152.0  32.8 111.8  148 -0.7    0  0.0    0  0.0    0  0.0 12 65
  152 A 169    ARG R   E E  BE     -  124    0 -168.6  150.7  176.7  -96.9  50.4 163.6  124 -2.0  124 -2.9    0  0.0    0  0.0  9 53
  153 A 170    GLN Q   E E  BE     -  123    0  -71.5  135.3 -178.1 -116.9  47.6 125.3    0  0.0  155 -1.5    0  0.0    0  0.0  8 49
  154 A 171    LEU L     e         -    0    0  -81.5   88.6  179.6 -170.3  34.6 126.3  122 -2.7    0  0.0    0  0.0    0  0.0 10 39
  155 A 172    LYS K     t     > T -    0    0  -81.8  126.2  180.0 -103.9  33.0 132.5  153 -1.5  158 -2.1    0  0.0    0  0.0  6 29
  156 A 173    PRO P   T T     3 TS+    0    0  -50.8  130.2  179.6   16.8 104.1 101.8    0  0.0    0  0.0    0  0.0    0  0.0  8 23
  157 A 174    GLY G   T T     3 TS+    0    0   86.0   -2.7  179.9  148.5  88.9  65.8  318 -1.8    0  0.0    0  0.0    0  0.0  9 22
  158 A 175    ASP D     e     < T -    0    0  -68.7  138.6  178.1 -160.1  31.5 114.8  155 -2.1  318 -2.0    0  0.0    0  0.0 10 29
  159 A 176    ASN N   E E  DG     +  317    0 -120.4  127.2 -179.8  148.3  25.8 170.9    0  0.0    0  0.0    0  0.0    0  0.0  8 31
  160 A 177    PHE F   E E  DG     -  316    0 -152.4  170.3 -179.8 -105.6  41.0 161.0  316 -2.2  316 -3.1    0  0.0    0  0.0  7 38
  161 A 178    ARG R   E E  DG     -  315    0 -105.1  143.9  177.0 -158.7  18.7 145.0    0  0.0    0  0.0    0  0.0    0  0.0  8 44
  162 A 179    LEU L   E E  DG     -  314    0 -120.1  129.6 -178.5 -154.3  13.1 168.8  314 -2.2  314 -2.2    0  0.0    0  0.0 11 57
  163 A 180    LEU L   E E  DG     +  313    0 -107.1  145.9 -179.1  156.8  22.1 147.9    0  0.0    0  0.0    0  0.0    0  0.0  8 49
  164 A 181    PHE F   E E  DG     -  312    0 -163.1  161.4  177.8 -170.0  38.1 174.0  312 -2.1  312 -3.0    0  0.0    0  0.0  8 55
  165 A 182    THR T   S S        S+    0    0 -126.6  -21.9  178.4   60.8  89.0  62.4    0  0.0    0  0.0    0  0.0    0  0.0  7 46
  166 A 183    ALA A     g     > T -    0    0 -112.3   91.9 -179.5 -174.9  65.3 147.5    0  0.0  169 -1.4    0  0.0    0  0.0  7 54
  167 A 184    PRO P   G G     > TS+    0    0  -56.9  -32.4 -178.4   74.6  71.6  39.4    0  0.0  170 -2.0    0  0.0    0  0.0  8 60
  168 A 185    GLU E   G G     3 TS+    0    0  -57.3  -25.7  179.9   56.1  91.4  42.3    0  0.0    0  0.0    0  0.0    0  0.0 13 70
  169 A 186    TYR Y   G G     < TS+    0    0  -83.5  -10.0 -179.4   83.1  93.6  55.2  166 -1.4  171 -0.6    0  0.0    0  0.0 12 71
  170 A 187    TYR Y   S g     < TS-    0    0 -104.3  120.5 -177.9 -122.7  82.3 151.1  167 -2.0    0  0.0    0  0.0    0  0.0 12 72
  171 A 188    ALA A     h >   > T -    0    0  -53.5  161.6  179.8 -100.4  27.0  86.7  169 -0.6  175 -1.6    0  0.0  174 -1.5 13 69
  172 A 189    PRO P   H H >   3 TS+    0    0  -51.9  -41.9 -179.8   58.3 122.5  29.3    0  0.0  176 -2.2    0  0.0    0  0.0 11 56
  173 A 190    GLU E   H H 4   3>TS+    0    0  -61.9  -27.2  179.6   53.7 103.3  39.5    0  0.0  178 -3.0    0  0.0    0  0.0 12 52
  174 A 191    VAL V   H H 4   X5TS+    0    0  -72.5  -50.5  179.5   42.5 111.6  17.3  171 -1.5  177 -1.7    0  0.0    0  0.0 14 55
  175 A 192    HIS H   H H <   35TS+    0    0  -65.7  -28.5  178.8   56.2 111.9  35.1  171 -1.6    0  0.0    0  0.0    0  0.0 11 48
  176 A 193    GLN Q   T h <   35TS-    0    0  -81.2   -0.4 -178.2 -126.6 109.8  63.2  172 -2.2    0  0.0    0  0.0    0  0.0  7 40
  177 A 194    HIS H   T T     <5TS+    0    0   52.8   48.3 -178.2  117.9  71.0  22.9  174 -1.7    0  0.0    0  0.0    0  0.0 10 35
  178 A 195    ASP D     e         > T -    0    0 -159.3 -175.9  178.7  -70.2  61.0 153.1    0  0.0  184 -2.5    0  0.0  185 -0.5 11 63
  182 A 199    THR T   H H >   > TS+    0    0  -58.2  -24.1  179.1   69.5 126.6  38.0    0  0.0  185 -0.9    0  0.0  186 -0.9 12 64
  183 A 200    ALA A   H H >   3 TS+    0    0  -67.3  -16.3  178.9   69.8  84.2  51.8    0  0.0  187 -1.1    0  0.0    0  0.0 12 60
  184 A 201    THR T   H H >   < TS+    0    0  -69.8  -34.6  179.0   51.8  96.5  28.1  181 -2.5  188 -1.7    0  0.0    0  0.0 14 69
  185 A 202    ASP D   H H X   < TS+    0    0  -68.4  -35.8 -179.3   59.2 102.7  32.8  182 -0.9  189 -2.2  181 -0.5    0  0.0 14 74
  186 A 203    MET M   H H X     TS+    0    0  -63.1  -34.5  177.9   51.0 103.4  31.5  182 -0.9  190 -2.0    0  0.0    0  0.0 13 65
  187 A 204    TRP W   H H X     TS+    0    0  -65.1  -48.3  179.9   53.5 107.8  15.9  183 -1.1  191 -2.2    0  0.0    0  0.0 15 68
  188 A 205    SER S   H H X     TS+    0    0  -51.7  -42.9  178.7   49.8 108.7  26.7  184 -1.7  192 -2.2    0  0.0    0  0.0 16 73
  189 A 206    LEU L   H H X     TS+    0    0  -64.5  -41.0  179.8   56.8 105.7  28.3  185 -2.2  193 -2.8    0  0.0    0  0.0 12 74
  190 A 207    GLY G   H H X     TS+    0    0  -56.7  -46.8  179.7   44.9 109.3  21.4  186 -2.0  194 -2.3    0  0.0    0  0.0 14 72
  191 A 208    THR T   H H X     TS+    0    0  -64.1  -42.6 -179.9   52.9 111.9  24.2  187 -2.2  195 -2.6    0  0.0    0  0.0 14 67
  192 A 209    LEU L   H H X     TS+    0    0  -59.9  -45.4 -180.0   46.7 110.6  23.4  188 -2.2  196 -2.1    0  0.0    0  0.0 12 69
  193 A 210    VAL V   H H X     TS+    0    0  -64.1  -43.4  179.3   52.9 110.6  23.2  189 -2.8  197 -2.6    0  0.0    0  0.0 11 74
  194 A 211    TYR Y   H H X    >TS+    0    0  -57.8  -49.3 -179.5   44.3 112.3  19.1  190 -2.3  198 -2.5    0  0.0  199 -0.5 13 69
  195 A 212    VAL V   H H X    5TS+    0    0  -66.8  -33.1  178.6   51.7 112.9  32.2  191 -2.6  199 -1.5    0  0.0    0  0.0 12 69
  196 A 213    LEU L   H H <    5TS+    0    0  -69.0  -39.7 -179.8   43.8 114.2  25.2  192 -2.1    0  0.0    0  0.0    0  0.0  9 65
  197 A 214    LEU L   H H <    5TS+    0    0  -73.2  -36.9 -177.7   10.9 136.1  30.7  193 -2.6    0  0.0    0  0.0    0  0.0 12 62
  198 A 215    SER S   H H <    5TS-    0    0 -115.3  -29.0 -177.9 -129.5  84.0  44.2  194 -2.5    0  0.0    0  0.0    0  0.0 11 53
  199 A 216    GLY G   S h <     T -    0    0  -72.6  115.1 -179.5 -148.1  23.9 131.1    0  0.0  204 -1.7    0  0.0    0  0.0 10 60
  202 A 219    PRO P   T T     3 TS+    0    0  -60.0  -22.0 -178.6   43.0  94.1  45.4    0  0.0    0  0.0    0  0.0    0  0.0 11 59
  203 A 220    PHE F   T T     3 TS+    0    0 -112.4   19.9 -179.3  150.0  82.6  81.7    0  0.0    0  0.0    0  0.0    0  0.0 11 49
  204 A 221    LEU L     t     < T +    0    0  -56.9  142.3  179.6  155.6  11.7  99.4  201 -1.7    0  0.0    0  0.0    0  0.0  8 42
  205 A 222    ALA A               -    0    0 -156.5  170.9 -179.4 -100.9  54.0 158.8    0  0.0    0  0.0    0  0.0    0  0.0  7 27
  206 A 223    GLU E   S S        S+    0    0  -71.7  -33.6  179.5   41.9 105.5  34.4    0  0.0    0  0.0    0  0.0    0  0.0  6 18
  207 A 224    THR T   S h >   > TS-    0    0 -116.7  147.2  179.6 -129.4  78.4 155.3    0  0.0  211 -1.8    0  0.0  210 -0.5  6 17
  208 A 225    ASN N   H H >   3 TS+    0    0  -57.9  -43.3 -179.9   55.5 110.7  24.4    0  0.0  212 -2.6    0  0.0    0  0.0  7 28
  209 A 226    GLN Q   H H >   3 TS+    0    0  -60.5  -30.8  179.4   50.2 107.5  33.4    0  0.0  213 -1.8    0  0.0    0  0.0  6 25
  210 A 227    GLN Q   H H >   < TS+    0    0  -75.3  -34.3  178.2   53.0 107.5  31.9  207 -0.5  214 -2.3    0  0.0    0  0.0  9 25
  211 A 228    ILE I   H H X     TS+    0    0  -64.5  -43.0  179.3   50.2 109.2  21.1  207 -1.8  215 -2.4    0  0.0    0  0.0 14 36
  212 A 229    ILE I   H H X     TS+    0    0  -62.0  -41.5  179.4   50.6 109.5  26.2  208 -2.6  216 -2.9    0  0.0    0  0.0 12 39
  213 A 230    GLU E   H H X     TS+    0    0  -64.0  -41.5  178.7   51.0 109.2  24.7  209 -1.8  217 -1.5    0  0.0    0  0.0  8 32
  214 A 231    ASN N   H H X    >TS+    0    0  -60.9  -44.0  179.1   47.7 112.2  22.1  210 -2.3  219 -2.9    0  0.0  218 -0.6 12 37
  215 A 232    ILE I   H H <   >5TS+    0    0  -62.1  -49.8 -179.5   51.1 109.9  18.8  211 -2.4  218 -1.4    0  0.0    0  0.0 12 47
  216 A 233    MET M   H H <   35TS+    0    0  -60.9  -25.1  178.8   42.5 116.0  40.6  212 -2.9    0  0.0    0  0.0    0  0.0 13 41
  217 A 234    ASN N   H H <   35TS-    0    0  -96.5   -6.4 -178.3 -129.1 106.3  61.6  213 -1.5    0  0.0    0  0.0    0  0.0  8 34
  218 A 235    ALA A   T h <   <5T +    0    0   56.5   36.8 -178.2  169.5  49.4  30.2  215 -1.4  220 -0.8  214 -0.6    0  0.0 10 47
  219 A 236    GLU E     t           T -    0    0  -52.9  112.2 -178.1 -142.0  22.7 111.2  221 -0.8  227 -2.8    0  0.0    0  0.0  7 36
  224 A 241    GLU E   H H >     TS+    0    0  -44.6  -56.2 -179.0   39.7  94.6  29.3    0  0.0  228 -1.5    0  0.0    0  0.0  6 24
  225 A 242    GLU E   H H 4     TS+    0    0  -66.0  -43.8 -179.8   47.6 117.4  25.0    0  0.0    0  0.0    0  0.0    0  0.0  6 25
  226 A 243    ALA A   H H 4     TS+    0    0  -67.6  -32.0 -178.6   37.6 121.4  32.6    0  0.0    0  0.0    0  0.0    0  0.0 10 36
  227 A 244    PHE F   H H <   > TS+    0    0  -98.5   -7.4 -178.9   94.5  86.3  55.4  223 -2.8  230 -1.8    0  0.0    0  0.0 11 40
  228 A 245    LYS K   T h <   3 TS+    0    0  -56.3  -26.8  179.5   37.1  97.2  40.3  224 -1.5    0  0.0    0  0.0    0  0.0  6 27
  229 A 246    GLU E   T T     3 TS+    0    0 -104.3    0.0 -179.9  100.9  98.0  67.2    0  0.0    0  0.0    0  0.0    0  0.0  6 31
  230 A 247    ILE I   S t     < TS-    0    0  -87.2  143.4 -179.1 -103.4  81.3 130.3  227 -1.8    0  0.0    0  0.0    0  0.0 10 43
  231 A 248    SER S     h >   > T -    0    0  -66.7  148.3  179.9 -125.6  19.1 109.7    0  0.0  235 -1.6    0  0.0  234 -0.5  7 42
  232 A 249    ILE I   H H >   3 TS+    0    0  -63.3  -28.9  179.0   59.0 110.5  36.1    0  0.0  236 -2.3    0  0.0    0  0.0  6 33
  233 A 250    GLU E   H H >   3 TS+    0    0  -68.2  -37.9  179.0   52.4 102.4  31.6    0  0.0  237 -2.0    0  0.0    0  0.0  8 41
  234 A 251    ALA A   H H >   < TS+    0    0  -63.2  -43.8  179.4   45.6 112.3  22.9  231 -0.5  238 -2.2    0  0.0    0  0.0  9 57
  235 A 252    MET M   H H X     TS+    0    0  -66.4  -40.8  179.1   51.2 111.4  27.5  231 -1.6  239 -2.8    0  0.0    0  0.0 10 48
  236 A 253    ASP D   H H X     TS+    0    0  -64.1  -35.1  179.3   54.1 108.6  29.7  232 -2.3  240 -1.1    0  0.0    0  0.0  8 40
  237 A 254    PHE F   H H <   > TS+    0    0  -62.8  -51.5  179.6   42.4 111.8  17.8  233 -2.0  240 -0.6    0  0.0    0  0.0 12 51
  238 A 255    VAL V   H H X   > TS+    0    0  -62.2  -43.2 -179.4   59.4 109.0  25.1  234 -2.2  242 -2.6    0  0.0  241 -2.0 12 63
  239 A 256    ASP D   H H <   3 TS+    0    0  -58.2  -29.1 -179.9   51.9 103.7  40.3  235 -2.8    0  0.0    0  0.0    0  0.0  9 49
  240 A 257    ARG R   T h <   < TS+    0    0  -90.1    1.9  179.0   42.6 114.4  66.0  236 -1.1  250 -2.5  237 -0.6    0  0.0 11 47
  241 A 258    LEU L   T T 4   < TS+    0    0 -111.2  -42.8  179.5   66.4  99.9  43.8  238 -2.0  243 -2.2    0  0.0    0  0.0 12 61
  242 A 259    LEU L   S t <     TS+    0    0  -81.7   65.3  179.8  134.1  74.7 116.5  238 -2.6    0  0.0    0  0.0    0  0.0 11 55
  243 A 260    VAL V               -    0    0 -119.5  134.9 -179.0 -138.0  57.3 164.3  241 -2.2    0  0.0    0  0.0    0  0.0 11 51
  244 A 261    LYS K   S S        S+    0    0  -54.2  -54.2 -179.2   71.1  87.3  20.3    0  0.0    0  0.0    0  0.0    0  0.0 10 48
  245 A 262    GLU E   S g >   > TS-    0    0  -72.2  124.1 -179.6 -146.8  74.8 121.5    0  0.0  248 -1.1    0  0.0  249 -0.5  6 36
  246 A 263    ARG R   G G 4   > TS+    0    0  -54.8  -48.7 -178.5   53.6  97.4  24.8    0  0.0  249 -1.3    0  0.0    0  0.0  9 44
  247 A 264    LYS K   G G 4   3 TS+    0    0  -64.6  -15.9 -178.7   57.5 104.2  51.0    0  0.0    0  0.0    0  0.0    0  0.0  5 30
  248 A 265    SER S   G G 4   < TS+    0    0  -94.9   -7.9  179.7   88.3  87.7  57.6  245 -1.1    0  0.0    0  0.0    0  0.0  8 32
  249 A 266    ARG R   S g <   < TS-    0    0  -92.6  150.4 -179.2  -91.3  88.7 129.1  246 -1.3    0  0.0  245 -0.5    0  0.0 13 41
  250 A 267    MET M               -    0    0  -56.4  147.4  176.3 -131.4  34.8 101.1  240 -2.5    0  0.0    0  0.0    0  0.0 11 48
  251 A 268    THR T     h >     T -    0    0  -90.7  167.6  179.7 -103.1  31.0 122.5    0  0.0  255 -2.7    0  0.0    0  0.0 10 50
  252 A 269    ALA A   H H >     TS+    0    0  -59.2  -40.9  179.5   51.3 124.2  25.1    0  0.0  256 -1.9    0  0.0    0  0.0 12 52
  253 A 270    SER S   H H >     TS+    0    0  -62.9  -44.0  179.0   47.1 110.6  23.7    0  0.0  257 -0.8    0  0.0    0  0.0  9 38
  254 A 271    GLU E   H H >   > TS+    0    0  -63.3  -41.5  179.8   56.4 108.8  24.1    0  0.0  257 -1.0    0  0.0  258 -0.8  8 43
  255 A 272    ALA A   H H <   > TS+    0    0  -58.1  -40.7  179.5   53.9 103.0  29.5  251 -2.7  258 -0.8    0  0.0    0  0.0 11 51
  256 A 273    LEU L   H H <   3 TS+    0    0  -68.1  -20.2  179.6   48.3 110.1  44.4  252 -1.9    0  0.0    0  0.0    0  0.0 11 43
  257 A 274    GLN Q   H H <   < TS+    0    0  -95.0  -10.2 -180.0  111.8  85.7  57.5  254 -1.0    0  0.0  253 -0.8    0  0.0  8 32
  258 A 275    HIS H   S h X   X TS-    0    0  -64.4  139.4 -179.8 -117.3  80.9 115.1  254 -0.8  262 -3.0  255 -0.8  261 -1.3  9 40
  259 A 276    PRO P   H H >   3 TS+    0    0  -49.1  -34.3  179.8   64.6 110.4  39.4    0  0.0  263 -2.2    0  0.0    0  0.0  7 35
  260 A 277    TRP W   H H 4   3 TS+    0    0  -57.9  -44.4 -179.9   21.3 120.0  25.0    0  0.0    0  0.0    0  0.0    0  0.0  9 48
  261 A 278    LEU L   H H 4   < TS+    0    0  -94.2  -29.4 -178.8   57.2 123.3  42.3  258 -1.3    0  0.0    0  0.0    0  0.0 12 46
  262 A 279    LYS K   H H <     TS+    0    0  -73.2  -32.1 -179.8   94.4  85.6  38.1  258 -3.0    0  0.0    0  0.0    0  0.0  8 32
  263 A 280    GLN Q   S h <     TS-    0    0  -59.8  155.5  179.7  -80.3  98.3 101.8  259 -2.2    0  0.0    0  0.0    0  0.0  8 29
  264 A 281    LYS K     g     > T -    0    0  -58.6  131.2 -179.2 -124.8  40.0 111.5    0  0.0  267 -2.5    0  0.0    0  0.0  7 22
  265 A 282    ILE I   G G     > TS+    0    0  -52.3  -22.4  179.4   63.4 110.8  44.3    0  0.0  268 -0.9    0  0.0    0  0.0  9 30
  266 A 283    GLU E   G G     3 TS+    0    0  -74.3  -25.0  179.5   65.5  90.2  42.3    0  0.0    0  0.0    0  0.0    0  0.0  6 21
  267 A 284    ARG R   G G     < TS+    0    0  -72.1   -9.9 -178.4  101.9  83.8  57.0  264 -2.5    0  0.0    0  0.0    0  0.0  6 25
  268 A 285    VAL V   S g     < TS-    0    0  -84.1  135.6 -178.9 -109.4  80.1 129.9  265 -0.9    0  0.0    0  0.0    0  0.0 10 34
  269 A 286    SER S               -    0    0  -64.2  143.1  178.2 -164.5  18.0 104.5    0  0.0  102 -1.8    0  0.0    0  0.0  8 32
  270 A 287    THR T               +    0    0 -108.4   10.8  179.4  138.9  43.2  78.7    0  0.0    0  0.0    0  0.0    0  0.0  7 27
  271 A 288    LYS K               -    0    0  -59.2  129.8 -178.8 -105.8  63.4 111.7    0  0.0    0  0.0    0  0.0    0  0.0  6 28
  272 A 289    VAL V               -    0    0  -64.3  133.7  178.8 -146.3  30.0 111.6    0  0.0    0  0.0    0  0.0    0  0.0  7 34
  273 A 290    ILE I               -    0    0 -102.1  134.4  179.9 -113.1  22.3 150.6   99 -3.0    0  0.0    0  0.0    0  0.0  9 45
  274 A 291    ARG R               -    0    0  -67.7  137.1 -177.4 -169.9  26.9 116.8    0  0.0    0  0.0    0  0.0    0  0.0  6 41
  275 A 292    THR T     h >     T +    0    0 -113.5    8.0 -179.4  104.2  54.9  68.8    0  0.0  279 -2.1    0  0.0    0  0.0 10 41
  276 A 293    LEU L   H H >     TS+    0    0  -56.6  -42.4 -180.0   41.4  90.9  27.3    0  0.0  280 -1.2    0  0.0    0  0.0  7 32
  277 A 294    LYS K   H H >     TS+    0    0  -76.0  -28.5  179.6   61.7 108.1  34.4    0  0.0  281 -2.7    0  0.0    0  0.0 10 33
  278 A 295    HIS H   H H >     TS+    0    0  -62.9  -42.0  179.6   51.2 102.5  25.0    0  0.0  282 -2.6    0  0.0    0  0.0 13 48
  279 A 296    ARG R   H H X     TS+    0    0  -61.4  -44.3 -180.0   46.9 111.8  24.6  275 -2.1  283 -1.5    0  0.0    0  0.0 11 36
  280 A 297    ARG R   H H X     TS+    0    0  -64.3  -46.3  179.8   49.5 112.1  22.1  276 -1.2  284 -1.2    0  0.0    0  0.0  9 28
  281 A 298    TYR Y   H H X   > TS+    0    0  -58.5  -46.3 -179.9   54.8 107.9  21.9  277 -2.7  285 -2.0    0  0.0  284 -0.7 11 44
  282 A 299    TYR Y   H H X   3>TS+    0    0  -56.6  -37.5  179.8   58.3 101.9  32.7  278 -2.6  286 -2.9    0  0.0  287 -0.6 10 46
  283 A 300    HIS H   H H X   35TS+    0    0  -62.9  -35.0 -179.8   40.5 111.4  31.7  279 -1.5  287 -0.8    0  0.0    0  0.0  9 30
  284 A 301    THR T   H H <   <5TS+    0    0  -83.7  -27.2 -178.7   50.0 117.7  40.1  280 -1.2    0  0.0  281 -0.7    0  0.0  7 38
  285 A 302    LEU L   H H <    5TS+    0    0  -79.1  -46.7 -178.1   18.7 125.4  23.5  281 -2.0    0  0.0    0  0.0    0  0.0  7 45
  286 A 303    ILE I   H H <    5TS-    0    0 -100.2  -27.1 -179.1 -147.3  77.9  39.7  282 -2.9    0  0.0    0  0.0    0  0.0  7 46
  287 A 304    LYS K     h <     TS-    0    0 -128.7  146.6 -178.6 -118.4  84.8 164.3    0  0.0  297 -1.5    0  0.0    0  0.0 10 50
  295 A 312    SER S   G G     > TS+    0    0  -51.2  -48.5 -179.3   57.6 110.8  26.0   85 -0.6  298 -2.0    0  0.0    0  0.0 11 57
  296 A 313    ALA A   G G     > TS+    0    0  -59.0  -18.8 -179.8   81.1  86.5  46.1    0  0.0  299 -1.6    0  0.0    0  0.0 12 66
  297 A 314    ALA A   G G     X T +    0    0  -63.6  -14.5  179.4   83.4  69.3  47.6  294 -1.5  300 -2.0    0  0.0    0  0.0 13 61
  298 A 315    ARG R   G G     X T +    0    0  -70.0    0.8  175.9   90.0  61.1  60.2  295 -2.0  301 -1.9    0  0.0    0  0.0 13 63
  299 A 316    ILE I   G G     X TS+    0    0  -64.4  -18.5  178.6   75.2  73.0  40.4  296 -1.6  302 -1.3    0  0.0    0  0.0 12 71
  300 A 317    SER S   G G     < TS+    0    0  -62.4  -24.3  180.0   41.9  98.7  41.9  297 -2.0    0  0.0    0  0.0    0  0.0 16 54
  301 A 318    CYS C   G G     < TS+    0    0 -103.2    0.9  179.3   63.8 114.1  68.2  298 -1.9    0  0.0    0  0.0    0  0.0 12 54
  302 A 319    GLY G     g     < T +    0    0 -109.3 -164.6 -179.5   86.6  60.0 108.0  299 -1.3    0  0.0    0  0.0    0  0.0 12 65
  303 A 320    GLY G   S S        S-    0    0  102.9 -177.7 -179.1  -51.7  92.3 118.7    0  0.0    0  0.0    0  0.0    0  0.0 13 66
  304 A 321    ALA A   S S        S+    0    0  -63.6  -44.6 -179.8   47.8 126.6  23.9    0  0.0  306 -0.5    0  0.0    0  0.0 10 53
  305 A 322    ILE I   S S        S+    0    0 -104.3  123.1  179.3  140.8  76.8 151.5    0  0.0    0  0.0    0  0.0    0  0.0 11 50
  306 A 323    ARG R               -    0    0 -154.2  168.6 -178.3  -62.0  53.7 163.8  304 -0.5    0  0.0    0  0.0    0  0.0 10 43
  307 A 324    SER S               -    0    0  -57.7  134.7  179.7 -168.7  31.7 105.7    0  0.0    0  0.0    0  0.0    0  0.0  7 32
  308 A 325    GLN Q     t     > T +    0    0 -106.5    4.5  179.9  128.6  42.6  70.6    0  0.0  311 -1.8    0  0.0    0  0.0  5 25
  309 A 326    LYS K   T T     3 TS-    0    0  -66.7  117.8  179.4   -3.8  88.3 117.9    0  0.0    0  0.0    0  0.0    0  0.0  4 18
  310 A 327    GLY G   T T     3 TS+    0    0   74.7   18.1 -179.7  133.7 102.6  48.2    0  0.0    0  0.0    0  0.0    0  0.0  5 20
  311 A 328    VAL V     t     < T -    0    0 -105.3  136.8  179.1 -132.1  51.5 146.5  308 -1.8    0  0.0    0  0.0    0  0.0  8 29
  312 A 329    SER S   E E  DG     -  164    0  -84.7  149.0 -178.9 -144.7  17.7 126.9  164 -3.0  164 -2.1    0  0.0    0  0.0  7 33
  313 A 330    VAL V   E E  DG     -  163    0 -118.9  137.7  179.1 -172.0  12.8 159.0    0  0.0    0  0.0    0  0.0    0  0.0  8 36
  314 A 331    ALA A   E E  DG     -  162    0 -133.2  112.0  179.1 -146.6  15.5 163.9  162 -2.2  162 -2.2    0  0.0  316 -0.6 10 38
  315 A 332    LYS K   E E  DG     +  161    0  -78.0  115.6 -179.8  171.4  32.2 134.9    0  0.0    0  0.0    0  0.0    0  0.0 11 32
  316 A 333    VAL V   E E  DG     -  160    0 -121.6  173.2 -178.4 -148.3  18.7 136.2  160 -3.1  160 -2.2  314 -0.6    0  0.0 14 43
  317 A 334    LYS K   E E  DGh    -  159  179 -139.9  161.9  177.4 -125.7  14.8 158.2  178 -2.4  180 -2.9    0  0.0    0  0.0 12 40
  318 A 335    VAL V   E E  D h    -    0  180 -110.3  131.4 -179.5  -99.0  45.2 159.7  158 -2.0  157 -1.8    0  0.0    0  0.0 13 39
  319 A 336    ALA A     e         -    0    0  -48.8  138.7  179.5 -124.6  38.5  99.6  180 -0.6    0  0.0    0  0.0    0  0.0 10 29
  320 A 337    SER S                    0    0  -86.0  154.8  178.9  999.9 999.9 119.7    0  0.0    0  0.0    0  0.0    0  0.0  6 18
  321 A 338    ILE I                    0    0  -91.3  999.9  999.9  999.9 999.9  68.3    0  0.0    0  0.0    0  0.0    0  0.0  4 13
 
 1tkiA.pdb                                                   
 1TKI  SERINE KINASE  MOL_ID: 1;  MOL_ID: 1;  
 
    author                                                                                                        author   
 Kabs/Sand     TTTEEEEEEEEE SSEEEEEEEETTTTEEEEEEEE   THHHHHHHHHHHHHHHS  TTB  EEEEEEETTEEEEEE      BHHHHHTSSS      Kabs/Sand
 chirality   +++++--------+-++--+-----++-+-+------+--++++++++++++++++++-++--------+-++----+---++---++++++-++--+-  chirality
     bends      SS          SS        SSS            SSSSSSSSSSSSSSSSS  SSS         SS             SSSSSSSSS      bends    
     turns    TTTTT                  TTTTTT         TTTTTTTTTTTTTTTTTT TTTT        TTTT           TTTTTTTT     T  turns    
   5-turns                           >5555<                                                                       5-turns  
   3-turns    >33<                                  >>><<<             >33<        >33<           >33<>33<        3-turns  
  bridge-2                    BBBBBBBB       CCCCC                                    DDDDDD                      bridge-2 
  bridge-1        AAA**A*AA    AAA*AAA    BBBBBBBB                        a  D*DDDDD   CCCCC      B               bridge-1 
    sheets        AAAAAAAAA   AAAAAAAA    AAAAAAAA                           AAAAAAA  AAAAAA                      sheets   
   4-turns    >444<                  >444<           >>>>XXXXXXXXX<<<<                            >>>4<<<      >  4-turns  
   summary    tTTeEEEEEEEEEeSeEEEEEEEEeTTTEEEEEEEEe thHHHHHHHHHHHHHHHh tTTB eEEEEEEETTEEEEEEe     hHHHHHhtSS   h  summary  
  sequence  KELYEKYMIAEDLGRGEFGIVHRCVETSSKKTYMAKFVKVKGTDQVLVKKEISILNIARHRNILHLHESFESMEELVMIFEFISGLDIFERINTSAFELN  sequence 
                    10        20        30        40        50        60        70        80        90       100
 
    author                                                                                                        author   
 Kabs/Sand  HHHHHHHHHHHHHHHHHHHHTTEE     GGGEEESSSS   EEE   TT EE  TT EEEEEES GGGS HHHHTT EE HHHHHHHHHHHHHHHHHSS  Kabs/Sand
 chirality  ++++++++++++++++++++-+---+++-+++-----++-+----++++++----++-+---+-+-+++--++++-+--+-++++++++++++++++-+-  chirality
     bends  SSSSSSSSSSSSSSSSSSSSS        SSS   SSSS         SS     SS       S SSSS SSSSSS    SSSSSSSSSSSSSSSSSSS  bends    
     turns  TTTTTTTTTTTTTTTTTTTTTTT     TTTTT              TTTT   TTTT       TTTTTTTTTTTTT  TTTTTTTTTTTTTTTTTTT   turns    
   5-turns                   >5555<                                                 >5555<               >5555<   5-turns  
   3-turns                   >>3<<      >>3<<              >33<   >33<       >>3<<>33X33<   >>3<<                 3-turns  
  bridge-2                                   B          a                                                         bridge-2 
  bridge-1                        EE        FFF       FFF      EE     GGGGGG              hh                      bridge-1 
    sheets                        BB        CCC       CCC      BB     DDDDDD              DD                      sheets   
   4-turns  >>>XXXXXXXXXXXXXX<<<<                                                 >>44<<    >>>>XXXXXXXXXXX<<<<   4-turns  
   summary  HHHHHHHHHHHHHHHHHHHHheEE    gGGeEEEeSSS  eEEEe tTTtEEetTTeEEEEEESgGGGghHHHHhTeEEhHHHHHHHHHHHHHHHHHhS  summary  
  sequence  EREIVSYVHQVCEALQFLHSHNIGHFDIRPENIIYQTRRSSTIKIIEFGQARQLKPGDNFRLLFTAPEYYAPEVHQHDVVSTATDMWSLGTLVYVLLSGI  sequence 
                   110       120       130       140       150       160       170       180       190       200
 
    author                                                                                                        author   
 Kabs/Sand   TT  SSHHHHHHHHHHT     HHHHTTS HHHHHHHHTTS SSGGGS  HHHHHHSHHHHS GGGS       HHHHHHHHHHH      SSGGGGGG  Kabs/Sand
 chirality  -+++-+-+++++++++-++----++++++--+++++++++++-+-+++---++++++-++++--+++--+----+++++++++++--++-+-+-++++++  chirality
     bends   SS  SSSSSSSSSSSS      SSSSSSS SSSSSSSSSSS SSSSSS  SSSSSSSSSSSS SSSS       SSSSSSSSSSS      SSSS  SS  bends    
     turns  TTTT  TTTTTTTTTTTTT   TTTTTTTTTTTTTTTTTTTT  TTTTT TTTTTTTTTTTTTTTTTT      TTTTTTTTTTTTT      TTTTTTT  turns    
   5-turns               >5555<                                                              >5555<               5-turns  
   3-turns  >33<  >33<    >33<        >33<>33<  >>3<<   >>3<<    >>3>3<<            >33<         >>>XXX<  3-turns  
  bridge-2                                                                                                        bridge-2 
  bridge-1                                                                                                        bridge-1 
    sheets                                                                                                        sheets   
   4-turns        >>>>XXXX<<<<    >>44<<  >>>>XX444< >>>><<44<<           >>>>XXXXX<<<<               4-turns  
   summary  tTTt ShHHHHHHHHHHht   hHHHHhTthHHHHHHHHhTt SgGGGg hHHHHHHhHHHHhgGGGg      hHHHHHHHHHHHh     SgGGGGGG  summary  
  sequence  NPFLAETNQQIIENIMNAEYTFDEEAFKEISIEAMDFVDRLLVKERKSRMTASEALQHPWLKQKIERVSTKVIRTLKHRRYYHTLIKKDLNMVVSAARIS  sequence 
                   210       220       230       240       250       260       270       280       290       300
 
    author                         author   
 Kabs/Sand  G SSS   TT EEEEEEE     Kabs/Sand
 chirality  ++-++--+-+----+----    chirality
     bends  S SSS   SS             bends    
     turns  TT     TTTT            turns    
   5-turns                         5-turns  
   3-turns  <<     >33<            3-turns  
  bridge-2                  hh     bridge-2 
  bridge-1             GGGGGG      bridge-1 
    sheets             DDDDDDD     sheets   
   4-turns                         4-turns  
   summary  GgSSS  tTTtEEEEEEEe    summary  
  sequence  CGGAIRSQKGVSVAKVKVASI  sequence 
                   310       320