Secondary structure calculation program - copyright by David Keith Smith, 1989
2hpqP.pdb
2HPQ HYDROLASE(SERINE PROTEINASE) ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX WITH THROMBIN: HUMAN (HOMO SAPIENS) PLASMA; PROTHROMBIN
Sequence length - 79
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 P 301 CYS C 0 0 999.9 -144.8 174.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 19
2 P 302 VAL V B B a - 78 0 -123.1 101.1 -172.0 -162.4 999.9 169.0 77 -1.6 79 -0.6 0 0.0 0 0.0 11 30
3 P 303 PRO P g > T + 0 0 -63.0 -119.4 -174.8 32.0 62.5 59.1 0 0.0 6 -2.2 0 0.0 0 0.0 9 24
4 P 304 ASP D G G > TS- 0 0 -55.8 92.5 -179.8 -58.8 135.2 74.0 0 0.0 7 -4.2 0 0.0 0 0.0 8 26
5 P 305 ARG R G G 3 TS- 0 0 27.3 60.6 179.6 -69.8 89.7 41.6 0 0.0 0 0.0 0 0.0 0 0.0 14 32
6 P 306 GLY G G G X TS+ 0 0 38.5 26.1 -178.9 153.3 88.7 46.5 3 -2.2 9 -0.6 0 0.0 0 0.0 13 39
7 P 307 GLN Q T g < TS+ 0 0 -62.2 2.9 178.6 38.9 73.0 63.7 4 -4.2 0 0.0 0 0.0 0 0.0 13 41
8 P 308 GLN Q T T 3 TS+ 0 0 -156.7 76.9 -177.1 137.8 80.6 119.4 0 0.0 0 0.0 0 0.0 0 0.0 11 38
9 P 309 TYR Y t < T + 0 0 -132.3 117.8 176.8 180.0 26.5 171.0 6 -0.6 0 0.0 0 0.0 0 0.0 8 41
10 P 310 GLN Q + 0 0 -118.2 69.1 177.4 130.9 41.7 130.8 0 0.0 0 0.0 0 0.0 0 0.0 8 36
11 P 311 GLY G - 0 0 -102.5 -175.5 177.7 -121.3 65.4 109.8 0 0.0 0 0.0 0 0.0 0 0.0 6 37
12 P 312 ARG R + 0 0 -117.6 8.7 175.4 146.1 54.9 75.2 0 0.0 0 0.0 0 0.0 0 0.0 7 34
13 P 313 LEU L + 0 0 -40.0 126.7 -179.9 169.6 17.4 109.1 0 0.0 50 -2.5 0 0.0 0 0.0 8 43
14 P 314 ALA A + 0 0 -141.5 39.9 179.3 89.8 38.4 99.3 0 0.0 22 -1.3 0 0.0 0 0.0 10 40
15 P 315 VAL V B B B - 21 0 -156.8 123.1 176.4 -125.5 68.0 152.3 0 0.0 0 0.0 0 0.0 0 0.0 12 36
16 P 316 THR T t > T - 0 0 -44.7 159.0 -171.1 -107.7 40.1 86.3 20 -3.6 19 -1.8 0 0.0 0 0.0 15 35
17 P 317 THR T T T 3 TS+ 0 0 -80.6 -0.8 178.6 57.9 123.9 65.7 73 -1.7 0 0.0 0 0.0 0 0.0 9 29
18 P 318 HIS H T T 3 TS- 0 0 -107.8 4.5 178.9 -103.8 128.3 84.9 0 0.0 0 0.0 0 0.0 0 0.0 5 24
19 P 319 GLY G S t < TS+ 0 0 68.6 42.0 178.1 146.4 73.8 35.0 16 -1.8 0 0.0 0 0.0 0 0.0 6 26
20 P 320 LEU L - 0 0 -104.3 138.6 -178.1 -117.6 51.0 155.3 0 0.0 16 -3.6 0 0.0 0 0.0 8 28
21 P 321 PRO P B B B - 15 0 -79.9 137.2 178.7 -108.0 27.4 131.6 0 0.0 0 0.0 0 0.0 0 0.0 8 33
22 P 322 CYS C - 0 0 -62.6 137.6 179.1 -130.0 29.6 106.0 14 -1.3 0 0.0 0 0.0 0 0.0 14 44
23 P 323 LEU L - 0 0 -94.9 144.2 179.6 -68.3 52.2 141.4 63 -1.2 0 0.0 0 0.0 0 0.0 11 44
24 P 324 ALA A t > T - 0 0 -34.3 104.7 -179.3 -134.8 37.3 97.3 0 0.0 27 -7.1 0 0.0 0 0.0 10 36
25 P 325 TRP W T T 3 TS+ 0 0 -35.5 -27.7 -178.9 40.6 114.4 56.9 47 -1.0 0 0.0 0 0.0 0 0.0 14 47
26 P 326 ALA A T T 3 TS+ 0 0 -113.9 18.5 179.5 140.1 91.9 93.9 47 -0.7 0 0.0 0 0.0 0 0.0 9 31
27 P 327 SER S t < T - 0 0 -53.4 176.6 179.7 -104.4 68.8 77.8 24 -7.1 0 0.0 0 0.0 0 0.0 8 29
28 P 328 ALA A S S S+ 0 0 -74.6 -44.1 179.6 25.9 122.3 21.4 0 0.0 0 0.0 0 0.0 0 0.0 6 22
29 P 329 GLN Q S h > > TS+ 0 0 -90.3 -29.4 -179.4 65.7 112.1 43.7 0 0.0 33 -2.4 0 0.0 32 -1.4 8 27
30 P 330 ALA A H H > 3 TS+ 0 0 -69.7 -3.4 178.3 49.7 106.7 54.1 0 0.0 34 -0.7 0 0.0 0 0.0 14 41
31 P 331 LYS K H H 4 3 TS+ 0 0 -101.3 -16.8 178.6 52.8 107.6 55.1 0 0.0 0 0.0 0 0.0 0 0.0 10 31
32 P 332 ALA A H H 4 X TS+ 0 0 -77.7 -57.6 179.8 38.3 115.2 23.7 29 -1.4 35 -1.2 0 0.0 0 0.0 8 26
33 P 333 LEU L H H < > TS+ 0 0 -56.6 -57.7 -177.5 59.2 112.6 11.4 29 -2.4 36 -1.0 0 0.0 0 0.0 11 32
34 P 334 SER S G h < > TS+ 0 0 -54.0 -8.8 -178.3 87.6 86.9 58.7 30 -0.7 37 -0.8 0 0.0 0 0.0 7 44
35 P 335 LYS K G G < TS+ 0 0 -70.4 -28.7 -180.0 32.1 89.6 48.7 32 -1.2 0 0.0 0 0.0 0 0.0 6 24
36 P 336 HIS H G G < TS+ 0 0 -115.2 18.5 -178.2 101.6 102.3 82.0 33 -1.0 0 0.0 0 0.0 0 0.0 5 14
37 P 337 GLN Q S g < TS- 0 0 -97.5 176.0 179.9 -115.4 76.1 113.6 34 -0.8 0 0.0 0 0.0 0 0.0 7 25
38 P 338 ASP D + 0 0 -113.4 61.0 -178.5 177.8 34.6 116.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
39 P 339 PHE F - 0 0 -68.6 135.8 179.0 -119.7 32.8 106.6 0 0.0 0 0.0 0 0.0 0 0.0 7 33
40 P 340 ASN N t > T - 0 0 -73.9 118.3 177.7 -132.5 14.2 130.6 53 -2.8 42 -3.0 0 0.0 43 -1.4 7 26
41 P 341 SER S T T 3 TS+ 0 0 -75.4 54.2 179.1 62.3 105.5 109.8 0 0.0 0 0.0 0 0.0 0 0.0 6 19
42 P 342 ALA A T T 3 TS+ 0 0 -145.5 -41.9 171.9 76.1 81.5 73.3 40 -3.0 44 -0.8 0 0.0 0 0.0 5 21
43 P 343 VAL V S t < TS- 0 0 -77.4 112.0 -176.3 -146.3 81.4 139.3 40 -1.4 45 -0.8 0 0.0 0 0.0 12 37
44 P 344 GLN Q - 0 0 -94.7 110.1 -176.7 -134.0 6.8 142.7 42 -0.8 46 -1.5 0 0.0 0 0.0 8 32
45 P 345 LEU L - 0 0 -68.9 87.7 -179.9 -165.4 28.0 118.6 43 -0.8 0 0.0 0 0.0 0 0.0 10 42
46 P 346 VAL V t > T - 0 0 -84.0 120.6 174.5 -67.7 44.1 133.5 44 -1.5 49 -2.7 0 0.0 48 -0.6 8 37
47 P 347 GLU E T T 3 TS- 0 0 42.6 -85.6 -179.8 -36.2 105.7 95.1 0 0.0 25 -1.0 0 0.0 26 -0.7 7 33
48 P 348 ASN N T T 3 TS+ 0 0 -159.5 30.9 174.5 131.6 98.4 90.9 46 -0.6 0 0.0 0 0.0 0 0.0 13 42
49 P 349 PHE F t < T - 0 0 -86.6 156.6 176.3 -91.4 67.5 125.7 46 -2.7 0 0.0 0 0.0 0 0.0 16 44
50 P 350 CYS C + 0 0 -66.0 143.1 -179.4 157.4 58.2 111.7 13 -2.5 0 0.0 0 0.0 0 0.0 15 57
51 P 351 ARG R B B C - 61 0 -156.5 173.5 179.1 -128.9 42.2 154.8 61 -1.4 61 -2.3 0 0.0 0 0.0 17 58
52 P 352 ASN N + 0 0 -132.3 65.7 -178.3 158.1 35.1 126.0 0 0.0 0 0.0 0 0.0 0 0.0 14 53
53 P 353 PRO P S S S+ 0 0 -60.5 -19.4 -173.2 58.5 75.5 42.0 0 0.0 40 -2.8 0 0.0 0 0.0 13 46
54 P 354 ASP D S S S- 0 0 -70.2 -75.2 -175.0 -114.3 103.5 19.0 0 0.0 0 0.0 0 0.0 0 0.0 8 38
55 P 355 GLY G - 0 0 140.1 -14.8 -178.0 -178.8 47.4 95.9 0 0.0 0 0.0 0 0.0 0 0.0 8 31
56 P 356 ASP D - 0 0 -21.4 99.2 179.7 -149.4 24.5 75.4 0 0.0 0 0.0 0 0.0 0 0.0 8 34
57 P 357 GLU E S S S+ 0 0 -44.1 -39.0 -179.4 56.9 97.3 38.1 0 0.0 0 0.0 0 0.0 0 0.0 5 26
58 P 358 GLU E S S S- 0 0 -63.1 -67.7 178.7 -120.0 110.4 9.5 0 0.0 0 0.0 0 0.0 0 0.0 6 30
59 P 359 GLY G - 0 0 166.9 -143.6 179.5 -3.4 52.7 164.1 0 0.0 0 0.0 0 0.0 0 0.0 13 42
60 P 360 VAL V + 0 0 -83.4 154.5 -179.5 156.3 61.4 129.7 0 0.0 74 -1.7 0 0.0 0 0.0 15 55
61 P 361 TRP W B B C - 51 0 -150.9 -157.4 177.9 -158.0 20.3 126.3 51 -2.3 51 -1.4 0 0.0 0 0.0 12 59
62 P 362 CYS C - 0 0 175.6 161.2 178.0 -83.8 34.1 147.5 0 0.0 72 -2.3 0 0.0 0 0.0 16 63
63 P 363 TYR Y B B D - 71 0 -72.9 170.0 -178.2 -176.6 31.6 105.5 0 0.0 23 -1.2 0 0.0 0 0.0 13 51
64 P 364 VAL V - 0 0 -144.2 -6.2 -179.7 -15.8 68.8 80.9 70 -2.9 0 0.0 0 0.0 0 0.0 12 41
65 P 365 ALA A S S S- 0 0 -176.6 -169.0 -173.2 -81.8 74.2 162.2 70 -1.4 0 0.0 0 0.0 0 0.0 9 34
66 P 366 GLY G S S S+ 0 0 -84.3 -64.4 -175.6 67.1 89.3 23.2 0 0.0 0 0.0 0 0.0 0 0.0 10 26
67 P 367 LYS K S t > TS- 0 0 -69.1 157.8 -177.4 -70.8 99.1 102.2 0 0.0 70 -1.4 0 0.0 0 0.0 6 20
68 P 368 PRO P T T 3 TS+ 0 0 -60.3 130.7 179.0 24.6 119.6 103.9 0 0.0 0 0.0 0 0.0 0 0.0 6 21
69 P 369 GLY G T T 3 TS+ 0 0 95.8 8.2 179.3 124.5 80.9 61.1 0 0.0 71 -0.9 0 0.0 0 0.0 5 22
70 P 370 ASP D t < T + 0 0 -94.2 54.4 -178.9 98.1 53.4 118.4 67 -1.4 64 -2.9 0 0.0 65 -1.4 9 33
71 P 371 PHE F B B D - 63 0 -138.5 155.0 178.9 -171.6 52.0 160.3 69 -0.9 0 0.0 0 0.0 0 0.0 10 46
72 P 372 GLY G - 0 0 -155.1 159.8 179.4 -103.0 23.8 173.2 62 -2.3 0 0.0 0 0.0 0 0.0 11 43
73 P 373 TYR Y - 0 0 -80.7 154.2 173.9 -138.2 29.7 117.9 0 0.0 17 -1.7 0 0.0 0 0.0 12 46
74 P 374 CYS C - 0 0 -104.8 150.3 178.9 -111.5 22.8 144.7 60 -1.7 76 -1.0 0 0.0 0 0.0 14 46
75 P 375 ASP D + 0 0 -93.0 82.6 177.9 139.8 54.2 134.3 0 0.0 0 0.0 0 0.0 0 0.0 8 39
76 P 376 LEU L - 0 0 -102.6 -177.9 174.3 -116.2 50.6 116.4 74 -1.0 78 -0.5 0 0.0 0 0.0 8 37
77 P 377 ASN N - 0 0 -120.3 119.4 -178.1 -164.7 31.9 174.0 0 0.0 2 -1.6 0 0.0 0 0.0 6 27
78 P 378 TYR Y B B a 2 0 -98.0 170.2 179.9 999.9 999.9 120.3 76 -0.5 0 0.0 0 0.0 0 0.0 9 27
79 P 379 CYS C 0 0 -109.0 999.9 999.9 999.9 999.9 58.6 2 -0.6 0 0.0 0 0.0 0 0.0 6 17
2hpqP.pdb
2HPQ HYDROLASE(SERINE PROTEINASE) ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX WITH THROMBIN: HUMAN (HOMO SAPIENS) PLASMA; PROTHROMBIN
author author
Kabs/Sand B GGGTT B TTS B TT SSHHHHGGGS TTS TT B SS SS B B SSSTT B B Kabs/Sand
chirality -+--+++++-+++--+-+-----++-+++++++++-+--++-----+-+-++---+--+-----+-+++----+-- chirality
bends SSSSS SSS SS SSSSSSSSSS SSS SS SS SS SSSSS bends
turns TTTTTTT TTTT TTTT TTTTTTTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >>3X<3< >33< >33< >33X>><<< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 a B B C C D D a bridge-1
sheets sheets
4-turns >>44<< 4-turns
summary BgGGGgTt BtTTt B tTTtShHHHHhGGg tTTt tTTt B SS SS B B SStTTtB B summary
sequence CVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYC sequence
10 20 30 40 50 60 70