Secondary structure calculation program - copyright by David Keith Smith, 1989
1cqyA.pdb
1CQY HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 99
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 418 THR T e 0 0 999.9 104.6 178.0 999.9 999.9 999.9 0 0.0 58 -2.7 0 0.0 0 0.0 4 19
2 A 419 PRO P E E AA + 57 0 -76.0 140.6 179.7 178.4 999.9 121.1 0 0.0 0 0.0 0 0.0 0 0.0 7 26
3 A 420 VAL V E E AA - 56 0 -142.5 135.2 -180.0 -119.4 28.8 175.2 56 -2.5 56 -3.0 0 0.0 0 0.0 11 29
4 A 421 MET M E E AA - 55 0 -78.4 134.8 179.7 -177.8 35.3 126.3 0 0.0 0 0.0 0 0.0 0 0.0 9 30
5 A 422 GLN Q E E AA - 54 0 -131.7 153.5 179.8 -132.0 23.5 159.6 54 -2.8 54 -2.3 0 0.0 7 -0.5 12 41
6 A 423 THR T E E AAb - 53 94 -108.3 125.6 179.4 -160.6 17.0 158.5 93 -2.1 95 -2.0 0 0.0 0 0.0 12 46
7 A 424 ILE I E E AAb - 52 95 -104.7 132.5 -179.8 -167.5 9.7 154.3 52 -2.6 52 -1.7 5 -0.5 0 0.0 11 56
8 A 425 VAL V E E AAb - 51 96 -125.8 132.2 179.8 -172.7 7.2 169.6 95 -2.9 97 -1.7 0 0.0 0 0.0 12 45
9 A 426 VAL V E E AAb - 50 97 -127.2 125.7 -180.0 -154.2 10.7 171.3 50 -3.1 50 -2.4 0 0.0 0 0.0 13 49
10 A 427 LYS K E E A b + 0 98 -100.4 153.3 179.3 15.9 64.8 132.3 97 -2.7 99 -3.5 0 0.0 0 0.0 11 39
11 A 428 ASN N + 0 0 62.2 35.3 179.7 166.2 69.1 38.7 0 0.0 0 0.0 0 0.0 0 0.0 7 35
12 A 429 VAL V - 0 0 -82.2 129.6 178.6 -136.0 33.7 132.4 0 0.0 14 -1.1 0 0.0 0 0.0 9 44
13 A 430 PRO P + 0 0 -88.0 97.0 -180.0 173.9 34.3 135.3 0 0.0 0 0.0 0 0.0 0 0.0 4 32
14 A 431 THR T - 0 0 -101.6 158.8 179.3 -171.4 11.1 130.8 12 -1.1 0 0.0 0 0.0 0 0.0 8 36
15 A 432 THR T t > T - 0 0 -139.4 169.6 -179.9 -54.0 46.7 150.9 0 0.0 18 -2.6 0 0.0 0 0.0 5 22
16 A 433 ILE I T T 3 TS+ 0 0 -46.5 136.8 179.8 21.8 127.4 98.9 0 0.0 0 0.0 0 0.0 0 0.0 4 18
17 A 434 GLY G T e 3 TS+ 0 0 85.5 -9.4 -179.7 127.4 97.1 72.5 0 0.0 71 -0.9 0 0.0 0 0.0 6 23
18 A 435 ASP D E E BC < T - 70 0 -88.1 145.2 179.4 -176.5 34.6 126.2 15 -2.6 0 0.0 0 0.0 0 0.0 10 30
19 A 436 THR T E E BC - 69 0 -136.3 136.6 179.9 -134.1 20.6 173.3 69 -1.7 69 -2.3 0 0.0 0 0.0 12 43
20 A 437 VAL V E E BC + 68 0 -98.7 135.9 -179.8 167.8 30.6 143.0 0 0.0 41 -2.7 0 0.0 0 0.0 13 55
21 A 438 TYR Y E E BCD - 67 40 -135.1 173.8 178.5 -144.4 21.6 145.8 67 -2.5 67 -2.4 0 0.0 0 0.0 12 59
22 A 439 ILE I E E BCD + 66 39 -140.0 154.4 179.2 173.9 16.2 161.8 39 -1.5 39 -2.4 0 0.0 0 0.0 13 64
23 A 440 THR T E E BC + 65 0 -154.0 161.9 -179.4 165.5 7.9 160.7 65 -1.7 65 -2.3 0 0.0 0 0.0 16 51
24 A 441 GLY G E E BC - 64 0 -162.0 -167.3 -179.3 -65.0 50.9 154.4 29 -0.6 32 -1.5 0 0.0 0 0.0 13 45
25 A 442 ASN N S e S+ 0 0 -70.6 -18.2 -179.5 85.8 98.9 49.1 63 -2.0 0 0.0 0 0.0 0 0.0 11 31
26 A 443 ARG R S g >>TS- 0 0 -89.4 149.1 179.7 -128.8 79.6 125.5 0 0.0 31 -2.0 0 0.0 29 -1.9 9 36
27 A 444 ALA A G G >5TS+ 0 0 -56.9 -42.6 180.0 57.8 114.6 22.8 0 0.0 30 -2.0 0 0.0 0 0.0 7 28
28 A 445 GLU E G G 35TS+ 0 0 -61.6 -14.2 -180.0 47.6 108.8 49.5 0 0.0 0 0.0 0 0.0 0 0.0 8 41
29 A 446 LEU L G G <5TS- 0 0 -105.0 -4.3 179.8 -104.3 124.0 65.8 26 -1.9 24 -0.6 0 0.0 0 0.0 15 46
30 A 447 GLY G T g X5T - 0 0 97.7 -5.3 179.9 -98.2 45.6 67.8 27 -2.0 33 -0.8 0 0.0 0 0.0 15 29
31 A 448 SER S T T 3AE >T - 49 0 -102.0 105.9 -179.5 -163.3 3.0 151.5 49 -3.1 48 -2.0 42 -0.5 49 -1.2 9 25
45 A 462 SER S T T 4 5TS+ 0 0 -60.5 -25.8 -179.7 54.4 85.1 41.9 43 -0.8 0 0.0 0 0.0 0 0.0 6 17
46 A 463 HIS H T T 4 5TS+ 0 0 -74.7 -52.6 179.9 28.6 119.3 15.8 0 0.0 0 0.0 0 0.0 0 0.0 4 13
47 A 464 SER S T T 4 5TS- 0 0 -80.2 -17.7 179.8 -134.0 104.3 48.2 0 0.0 0 0.0 0 0.0 0 0.0 5 22
48 A 465 ASN N T T < 5T + 0 0 64.7 48.6 179.6 92.8 67.2 21.7 44 -2.0 0 0.0 0 0.0 0 0.0 8 24
49 A 466 ASP D E E A E T - 2 0 -79.0 112.2 179.8 -131.7 41.7 134.1 0 0.0 60 -1.5 0 0.0 0 0.0 10 37
58 A 475 ALA A T e 3 TS+ 0 0 -63.2 142.9 179.8 20.4 87.0 109.1 1 -2.7 0 0.0 56 -0.7 0 0.0 11 31
59 A 476 GLU E T T 3 TS+ 0 0 77.9 1.8 179.7 110.1 99.3 64.4 88 -2.8 0 0.0 0 0.0 0 0.0 9 25
60 A 477 ARG R t < T - 0 0 -108.9 146.9 179.8 -121.7 68.7 147.4 57 -1.5 88 -2.2 0 0.0 0 0.0 8 28
61 A 478 ASN N - 0 0 -82.8 149.0 179.2 -172.4 32.9 124.5 0 0.0 0 0.0 0 0.0 0 0.0 9 32
62 A 479 ILE I E E B F - 0 85 -142.0 159.6 179.6 -158.0 18.1 165.2 85 -1.4 85 -1.7 0 0.0 0 0.0 12 39
63 A 480 GLU E E E B F + 0 84 -135.6 136.7 -179.9 158.7 25.7 172.4 0 0.0 25 -2.0 0 0.0 0 0.0 11 42
64 A 481 PHE F E E BCF - 24 83 -153.6 170.9 180.0 -159.6 22.5 162.9 83 -1.9 83 -2.8 0 0.0 0 0.0 13 56
65 A 482 LYS K E E BC - 23 0 -154.4 146.5 179.6 -128.9 19.3 168.9 23 -2.3 23 -1.7 0 0.0 0 0.0 12 53
66 A 483 ALA A E E BC - 22 0 -96.6 157.5 179.7 -179.1 28.8 130.3 0 0.0 79 -3.3 0 0.0 0 0.0 12 61
67 A 484 PHE F E E BCG - 21 78 -152.1 160.5 -179.8 -118.8 25.7 166.9 21 -2.4 21 -2.5 0 0.0 0 0.0 12 57
68 A 485 ILE I E E BCG - 20 77 -108.4 129.7 179.9 -175.3 26.3 156.4 77 -2.4 76 -2.5 0 0.0 77 -0.7 13 45
69 A 486 LYS K E E BCG - 19 75 -126.8 129.5 -179.9 -141.0 14.8 172.1 19 -2.3 19 -1.7 0 0.0 0 0.0 13 38
70 A 487 SER S E E BC > T - 18 0 -84.3 168.1 -180.0 -98.0 31.8 110.4 74 -3.2 73 -2.0 0 0.0 0 0.0 11 28
71 A 488 LYS K T e 3 TS+ 0 0 -51.7 -44.7 -179.6 58.3 120.4 28.9 17 -0.9 0 0.0 0 0.0 0 0.0 8 22
72 A 489 ASP D T T 3 TS- 0 0 -66.9 -7.0 179.8 -98.2 125.2 54.7 0 0.0 0 0.0 0 0.0 0 0.0 4 17
73 A 490 GLY G S t < TS+ 0 0 104.4 2.2 -179.9 142.8 76.9 63.8 70 -2.0 0 0.0 0 0.0 0 0.0 7 23
74 A 491 THR T e - 0 0 -80.1 131.0 179.1 -141.2 46.1 126.0 0 0.0 70 -3.2 0 0.0 76 -0.7 7 24
75 A 492 VAL V E E BG - 69 0 -93.0 118.0 -179.3 -174.3 19.3 146.9 0 0.0 0 0.0 0 0.0 0 0.0 10 35
76 A 493 LYS K E E B* - 0 0 -77.4 -52.2 -179.4 -21.7 55.5 20.7 68 -2.5 0 0.0 74 -0.7 0 0.0 8 29
77 A 494 SER S E E BG - 68 0 -156.8 165.6 180.0 -128.3 53.8 168.2 68 -0.7 68 -2.4 0 0.0 0 0.0 7 32
78 A 495 TRP W E E BG - 67 0 -120.3 151.7 179.6 -86.6 42.6 151.1 0 0.0 0 0.0 0 0.0 0 0.0 9 39
79 A 496 GLN Q e - 0 0 -53.1 145.6 -179.6 -121.4 41.8 102.0 66 -3.3 0 0.0 0 0.0 0 0.0 9 38
80 A 497 THR T S S S+ 0 0 -58.0 -56.7 -179.6 35.2 89.7 18.1 0 0.0 0 0.0 0 0.0 0 0.0 5 27
81 A 498 ILE I S S S- 0 0 -110.0 140.8 179.7 -114.7 84.9 148.5 0 0.0 0 0.0 0 0.0 0 0.0 6 24
82 A 499 GLN Q - 0 0 -67.1 134.0 -179.7 -146.1 35.8 116.8 0 0.0 0 0.0 0 0.0 0 0.0 8 33
83 A 500 GLN Q E E BF - 64 0 -100.4 163.9 179.3 -173.5 16.7 126.1 64 -2.8 64 -1.9 0 0.0 0 0.0 8 36
84 A 501 SER S E E BF - 63 0 -155.0 158.9 179.7 -156.8 22.7 171.3 0 0.0 0 0.0 0 0.0 0 0.0 8 40
85 A 502 TRP W E E BF - 62 0 -139.7 101.1 -179.4 -149.8 21.5 152.0 62 -1.7 62 -1.4 0 0.0 0 0.0 9 42
86 A 503 ASN N S S S- 0 0 -116.2 97.9 -9.9 -1.9 85.6 149.5 0 0.0 0 0.0 0 0.0 0 0.0 8 26
87 A 504 PRO P S S S- 0 0 -101.0 179.1 179.3 -120.3 83.5 45.1 0 0.0 0 0.0 0 0.0 0 0.0 9 30
88 A 505 VAL V - 0 0 -67.4 130.5 -178.6 -109.5 48.0 120.2 60 -2.2 59 -2.8 0 0.0 0 0.0 12 37
89 A 506 PRO P - 0 0 -63.0 162.1 179.9 -123.0 10.8 97.4 0 0.0 0 0.0 0 0.0 0 0.0 8 29
90 A 507 LEU L S S S+ 0 0 -79.5 -11.9 -179.9 57.7 94.9 55.1 0 0.0 0 0.0 0 0.0 0 0.0 7 25
91 A 508 LYS K S S S- 0 0 -119.6 155.8 179.4 -95.3 99.1 148.9 0 0.0 0 0.0 0 0.0 0 0.0 5 25
92 A 509 THR T + 0 0 -72.0 121.6 -179.9 128.7 69.1 124.2 0 0.0 0 0.0 0 0.0 0 0.0 9 26
93 A 510 THR T e - 0 0 -147.4 -151.5 -179.7 -92.4 48.8 126.1 0 0.0 6 -2.1 0 0.0 0 0.0 7 28
94 A 511 SER S E E Ab - 6 0 -144.8 159.8 179.9 -147.4 9.3 166.3 0 0.0 0 0.0 0 0.0 0 0.0 8 37
95 A 512 HIS H E E Ab - 7 0 -124.2 125.1 -179.9 -164.5 22.2 173.0 6 -2.0 8 -2.9 0 0.0 0 0.0 9 43
96 A 513 THR T E E Ab + 8 0 -117.7 139.8 179.8 151.2 17.7 157.7 0 0.0 0 0.0 0 0.0 0 0.0 8 41
97 A 514 SER S E E Ab - 9 0 -154.9 164.0 179.7 -117.4 35.5 164.5 8 -1.7 10 -2.7 0 0.0 0 0.0 8 36
98 A 515 SER S E E Ab 10 0 -110.9 150.2 179.9 999.9 999.9 146.5 0 0.0 0 0.0 0 0.0 0 0.0 7 36
99 A 516 TRP W e 0 0 -51.4 999.9 999.9 999.9 999.9 103.4 10 -3.5 0 0.0 0 0.0 0 0.0 10 36
1cqyA.pdb
1CQY HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEEE TTEEEEEEESSGGGTTT SSS EE EEETTTTEEEEEEEEETT EEEEEEEEETTS EEEE SS EEESS SS EEEEE Kabs/Sand
chirality +-------++-+--++--+-++-+-++---+-++++-------++-+-++-+-+--++---+-------+-+------+---------+-+---+- chirality
bends SS SSSSS SS SSS SSS S SS SSS SS SS SS bends
turns TTTT TTTTTTTT TTTTTT TTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >>333< >33< 3-turns
bridge-2 bbbbb DD EEE FFF GGG bridge-2
bridge-1 AAAAAAAA CCCCCCC DD EEE AAAAAAAA CCCCCCC G*GG FFF bbbbb bridge-1
sheets AAAAAAAAA BBBBBBB BB AAA AAAAAAAAA BBBBBBBBB BBBB BBB AAAAA sheets
4-turns >444< 4-turns
summary eEEEEEEEEE tTeEEEEEEEegGGGgTTtSSS EEeEEETTTTEEEEEEEEEeTt EEEEEEEEEeTteEEEEeSS EEESS SS eEEEEEe summary
sequence TPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW sequence
10 20 30 40 50 60 70 80 90