Secondary structure calculation program - copyright by David Keith Smith, 1989
2nllB.pdb
2NLL COMPLEX (TRANSCRIPTION REGULATION/DNA) MOL_ID: 1; MOL_ID: 1;
Sequence length - 103
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 B 300 ASP D 0 0 999.9 130.1 178.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 21
2 B 301 GLU E + 0 0 176.3 -58.0 179.9 45.9 999.9 97.3 0 0.0 11 -2.6 0 0.0 0 0.0 8 20
3 B 302 LEU L B B A S- 10 0 -115.8 143.0 178.7 -105.1 83.0 153.1 0 0.0 0 0.0 0 0.0 0 0.0 11 27
4 B 303 CYS C t > T - 0 0 -58.4 126.3 178.0 -147.9 22.0 112.7 9 -3.1 8 -1.5 0 0.0 0 0.0 12 42
5 B 304 VAL V T T 4 TS+ 0 0 -73.1 -13.5 178.7 49.7 94.8 52.4 19 -2.9 0 0.0 0 0.0 0 0.0 9 41
6 B 305 VAL V T T 4 TS+ 0 0 -90.7 -48.5 -177.2 1.3 133.2 24.1 0 0.0 0 0.0 0 0.0 0 0.0 12 51
7 B 306 CYS C T T 4 TS- 0 0 -118.9 -9.4 -179.5 -115.3 89.6 56.0 0 0.0 52 -1.7 0 0.0 0 0.0 10 47
8 B 307 GLY G t < T + 0 0 89.4 -0.8 179.6 131.7 68.1 65.7 4 -1.5 0 0.0 0 0.0 0 0.0 9 32
9 B 308 ASP D S S S- 0 0 -72.9 175.0 178.8 -69.4 73.9 95.6 0 0.0 4 -3.1 0 0.0 0 0.0 9 32
10 B 309 LYS K B B A - 3 0 -67.1 138.4 -178.8 -137.4 58.5 121.3 0 0.0 0 0.0 0 0.0 0 0.0 9 26
11 B 310 ALA A - 0 0 -101.5 159.3 179.9 -149.2 13.4 134.0 2 -2.6 0 0.0 0 0.0 0 0.0 12 28
12 B 311 THR T - 0 0 -116.9 37.9 178.4 -83.7 59.6 105.0 20 -2.6 0 0.0 0 0.0 0 0.0 9 25
13 B 312 GLY G S e S- 0 0 96.3 -167.1 178.2 -17.3 80.4 119.5 0 0.0 20 -1.7 0 0.0 0 0.0 9 25
14 B 313 TYR Y E E AA + 19 0 -79.7 139.1 178.6 174.2 56.1 127.5 0 0.0 0 0.0 0 0.0 0 0.0 9 33
15 B 314 HIS H E E AA > TS- 18 0 -145.4 117.6 179.9 -9.7 74.8 163.1 18 -2.6 18 -1.8 0 0.0 0 0.0 9 39
16 B 315 TYR Y T T 3 TS- 0 0 57.1 41.3 176.9 -55.0 131.6 30.7 0 0.0 72 -2.2 0 0.0 0 0.0 10 41
17 B 316 ARG R T T 3 TS+ 0 0 78.4 -3.5 -178.3 93.3 121.4 71.6 0 0.0 0 0.0 0 0.0 0 0.0 8 32
18 B 317 CYS C E E AA < TS- 15 0 -123.4 150.6 178.9 -109.6 81.8 155.2 15 -1.8 15 -2.6 0 0.0 20 -0.7 10 41
19 B 318 ILE I E E AA + 14 0 -76.3 109.5 -176.8 155.9 60.5 130.3 0 0.0 5 -2.9 0 0.0 0 0.0 14 34
20 B 319 THR T e - 0 0 -138.1 165.6 176.9 -112.6 43.2 153.6 13 -1.7 12 -2.6 18 -0.7 0 0.0 17 42
21 B 320 CYS C h > T - 0 0 -89.9 160.9 178.8 -102.9 41.8 121.8 0 0.0 25 -2.6 0 0.0 0 0.0 13 39
22 B 321 GLU E H H > TS+ 0 0 -54.0 -28.6 -179.9 60.8 120.2 40.7 0 0.0 26 -2.2 0 0.0 0 0.0 8 37
23 B 322 GLY G H H > TS+ 0 0 -66.3 -55.7 180.0 35.6 109.6 17.3 0 0.0 27 -2.0 0 0.0 0 0.0 7 42
24 B 323 CYS C H H > TS+ 0 0 -70.4 -32.5 176.3 57.2 116.2 32.3 0 0.0 28 -2.5 0 0.0 0 0.0 11 54
25 B 324 LYS K H H X TS+ 0 0 -60.2 -50.0 -178.8 41.5 111.2 19.9 21 -2.6 29 -2.3 0 0.0 0 0.0 11 49
26 B 325 GLY G H H X TS+ 0 0 -65.4 -45.0 178.9 50.9 114.6 25.3 22 -2.2 30 -2.5 0 0.0 0 0.0 8 41
27 B 326 PHE F H H X TS+ 0 0 -57.9 -51.1 180.0 45.9 113.0 22.4 23 -2.0 31 -2.0 0 0.0 0 0.0 8 45
28 B 327 PHE F H H X TS+ 0 0 -58.0 -51.5 179.7 50.2 112.3 23.6 24 -2.5 32 -2.2 0 0.0 0 0.0 10 52
29 B 328 ARG R H H X TS+ 0 0 -53.4 -51.6 -178.5 45.1 113.8 24.4 25 -2.3 33 -2.8 0 0.0 0 0.0 9 39
30 B 329 ARG R H H X TS+ 0 0 -68.2 -31.2 178.0 53.2 110.5 34.5 26 -2.5 34 -2.1 0 0.0 0 0.0 10 36
31 B 330 THR T H H < >TS+ 0 0 -68.4 -43.0 179.5 39.3 116.4 27.8 27 -2.0 36 -1.7 0 0.0 37 -0.6 10 38
32 B 331 ILE I H H < >5TS+ 0 0 -72.0 -51.2 178.2 52.5 114.5 15.5 28 -2.2 35 -1.3 0 0.0 0 0.0 11 36
33 B 332 GLN Q H H < 35TS+ 0 0 -50.0 -50.6 -179.4 30.1 122.8 25.2 29 -2.8 0 0.0 0 0.0 0 0.0 9 29
34 B 333 LYS K T h < 35TS- 0 0 -95.0 8.3 -179.1 -124.4 103.5 71.4 30 -2.1 0 0.0 0 0.0 0 0.0 6 22
35 B 334 ASN N T T <5T + 0 0 51.0 44.7 -178.5 155.4 54.8 28.7 32 -1.3 0 0.0 0 0.0 0 0.0 8 26
36 B 335 LEU L g > TS+ 0 0 -51.0 -46.5 179.7 61.5 76.0 31.2 31 -0.6 40 -2.1 0 0.0 0 0.0 9 27
38 B 337 PRO P G G 3 TS+ 0 0 -52.3 -34.5 179.2 50.1 105.4 32.5 0 0.0 0 0.0 0 0.0 0 0.0 6 22
39 B 338 SER S G G < TS+ 0 0 -79.9 -12.2 179.2 104.5 86.8 55.4 36 -0.9 0 0.0 0 0.0 0 0.0 5 20
40 B 339 TYR Y g < T + 0 0 -71.9 125.5 -179.7 173.9 48.2 128.3 37 -2.1 0 0.0 0 0.0 0 0.0 8 31
41 B 340 SER S - 0 0 -142.5 112.7 179.9 -136.8 28.2 154.4 0 0.0 0 0.0 0 0.0 0 0.0 7 24
42 B 341 CYS C - 0 0 -61.4 136.8 179.7 -142.7 14.7 112.0 0 0.0 0 0.0 0 0.0 0 0.0 10 26
43 B 342 LYS K S S S+ 0 0 -93.0 17.9 175.2 15.0 82.8 76.5 0 0.0 0 0.0 0 0.0 0 0.0 5 19
44 B 343 TYR Y S S S- 0 0 -142.0 -115.7 176.1 -38.1 120.7 97.3 0 0.0 0 0.0 0 0.0 0 0.0 5 15
45 B 344 GLU E t > T - 0 0 -120.1 140.1 -178.3 -101.6 68.3 160.8 0 0.0 47 -3.6 0 0.0 48 -0.5 6 18
46 B 345 GLY G T T 3 TS+ 0 0 -61.2 54.7 -178.5 101.4 96.2 98.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
47 B 346 LYS K T T 3 T + 0 0 -120.2 7.0 -179.4 144.9 45.4 73.3 45 -3.6 0 0.0 0 0.0 0 0.0 6 23
48 B 347 CYS C t < T - 0 0 -49.4 143.8 177.8 -111.3 53.4 95.5 45 -0.5 0 0.0 0 0.0 0 0.0 7 28
49 B 348 VAL V - 0 0 -83.3 129.1 180.0 -162.9 26.9 129.4 0 0.0 51 -0.7 0 0.0 0 0.0 7 30
50 B 349 ILE I + 0 0 -114.1 100.8 175.8 139.0 30.0 156.7 0 0.0 0 0.0 0 0.0 0 0.0 12 37
51 B 350 ASP D S t > TS- 0 0 -134.0 171.6 -176.1 -79.4 70.4 153.0 49 -0.7 55 -2.0 0 0.0 0 0.0 10 34
52 B 351 LYS K T T 4 TS+ 0 0 -49.7 -11.5 179.6 34.7 130.5 55.2 7 -1.7 0 0.0 0 0.0 0 0.0 8 32
53 B 352 VAL V T T 4 TS+ 0 0 -112.4 -33.8 -177.5 40.0 122.5 40.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
54 B 353 THR T T T 4 > TS+ 0 0 -96.6 -1.5 -175.6 107.6 80.5 63.3 0 0.0 57 -1.9 0 0.0 0 0.0 8 26
55 B 354 ARG R T T < 3 TS+ 0 0 -50.5 -30.6 179.9 49.9 78.9 43.0 51 -2.0 0 0.0 0 0.0 0 0.0 12 38
56 B 355 ASN N T T 3 TS+ 0 0 -88.2 -8.8 179.6 84.6 88.9 53.0 0 0.0 0 0.0 0 0.0 0 0.0 7 35
57 B 356 GLN Q S t < TS+ 0 0 -65.0 -29.1 178.9 24.2 100.7 47.4 54 -1.9 0 0.0 0 0.0 0 0.0 5 29
58 B 357 CYS C h > T - 0 0 -145.0 107.7 -178.6 -169.0 61.0 145.2 0 0.0 62 -1.9 0 0.0 0 0.0 10 37
59 B 358 GLN Q H H > TS+ 0 0 -64.1 -37.0 -179.7 51.7 88.2 30.8 0 0.0 63 -2.1 0 0.0 0 0.0 11 44
60 B 359 GLU E H H > TS+ 0 0 -67.7 -45.1 179.9 46.7 110.5 24.2 0 0.0 64 -2.8 0 0.0 0 0.0 11 39
61 B 360 CYS C H H > TS+ 0 0 -65.3 -35.5 178.7 52.5 111.6 29.4 0 0.0 65 -2.0 0 0.0 0 0.0 13 39
62 B 361 ARG R H H X TS+ 0 0 -66.7 -43.0 179.3 43.7 113.3 20.9 58 -1.9 66 -2.0 0 0.0 0 0.0 12 54
63 B 362 PHE F H H X TS+ 0 0 -69.9 -41.0 178.0 51.5 112.0 27.0 59 -2.1 67 -2.2 0 0.0 0 0.0 10 52
64 B 363 LYS K H H X TS+ 0 0 -64.0 -30.5 175.8 51.0 110.2 27.4 60 -2.8 68 -2.7 0 0.0 0 0.0 8 44
65 B 364 LYS K H H X TS+ 0 0 -70.6 -41.9 177.9 53.0 107.1 22.9 61 -2.0 69 -2.2 0 0.0 0 0.0 10 47
66 B 365 CYS C H H < >TS+ 0 0 -59.2 -41.6 178.6 44.7 113.4 23.7 62 -2.0 71 -2.3 0 0.0 0 0.0 12 56
67 B 366 ILE I H H < >5TS+ 0 0 -65.7 -52.7 -179.9 54.5 109.8 11.0 63 -2.2 70 -2.0 0 0.0 0 0.0 9 42
68 B 367 TYR Y H H < 35TS+ 0 0 -47.7 -48.2 -178.7 51.3 106.3 28.5 64 -2.7 0 0.0 0 0.0 0 0.0 7 28
69 B 368 VAL V T h < 35TS- 0 0 -69.9 -12.2 177.0 -98.7 125.7 52.9 65 -2.2 0 0.0 0 0.0 0 0.0 9 31
70 B 369 GLY G T T <5T + 0 0 107.7 18.2 179.0 171.1 55.0 47.0 67 -2.0 0 0.0 0 0.0 0 0.0 8 29
71 B 370 MET M t T - 0 0 -77.9 96.4 178.6 -171.3 22.0 133.0 16 -2.2 75 -2.4 0 0.0 0 0.0 9 34
73 B 372 THR T G G > TS+ 0 0 -60.0 -14.3 -179.0 68.1 84.9 52.5 71 -1.0 76 -0.6 0 0.0 0 0.0 7 37
74 B 373 ASP D G G 3 TS+ 0 0 -87.2 -2.9 -179.9 64.0 86.7 61.0 0 0.0 0 0.0 0 0.0 0 0.0 5 27
75 B 374 LEU L G G < TS+ 0 0 -99.3 3.3 176.7 93.6 78.7 67.1 72 -2.4 77 -0.8 0 0.0 0 0.0 6 29
76 B 375 VAL V S g < TS- 0 0 -96.1 107.5 -179.0 -119.9 89.2 153.3 73 -0.6 0 0.0 0 0.0 0 0.0 10 35
77 B 376 LEU L - 0 0 -51.0 132.0 177.3 -128.9 20.7 105.3 75 -0.8 0 0.0 0 0.0 0 0.0 9 29
78 B 377 ASP D h > T - 0 0 -74.5 174.9 -179.1 -87.3 39.1 104.8 0 0.0 82 -2.9 0 0.0 0 0.0 7 23
79 B 378 ASP D H H > TS+ 0 0 -53.9 -39.7 179.2 51.5 127.7 35.2 0 0.0 83 -2.4 0 0.0 0 0.0 6 21
80 B 379 SER S H H > TS+ 0 0 -66.6 -40.2 179.1 40.2 116.2 26.6 0 0.0 84 -1.4 0 0.0 0 0.0 7 15
81 B 380 LYS K H H > TS+ 0 0 -77.4 -32.6 176.8 49.7 116.7 35.4 0 0.0 85 -1.2 0 0.0 0 0.0 8 18
82 B 381 ARG R H H X TS+ 0 0 -69.1 -46.9 -178.5 45.4 113.7 19.3 78 -2.9 86 -1.8 0 0.0 0 0.0 9 22
83 B 382 LEU L H H X TS+ 0 0 -66.2 -34.2 179.0 56.0 109.1 31.7 79 -2.4 87 -2.2 0 0.0 0 0.0 8 17
84 B 383 ALA A H H X TS+ 0 0 -64.5 -37.6 179.7 51.4 106.9 29.7 80 -1.4 88 -2.5 0 0.0 0 0.0 8 16
85 B 384 LYS K H H X TS+ 0 0 -66.5 -45.2 177.9 45.6 110.9 27.6 81 -1.2 89 -2.1 0 0.0 0 0.0 8 18
86 B 385 ARG R H H X TS+ 0 0 -63.9 -41.3 -179.9 52.2 112.6 29.3 82 -1.8 90 -2.5 0 0.0 0 0.0 8 17
87 B 386 LYS K H H X TS+ 0 0 -59.5 -49.8 179.1 48.3 110.7 19.7 83 -2.2 91 -2.7 0 0.0 0 0.0 8 16
88 B 387 LEU L H H X TS+ 0 0 -56.7 -47.7 -178.0 46.5 113.0 25.2 84 -2.5 92 -2.4 0 0.0 0 0.0 8 16
89 B 388 ILE I H H X TS+ 0 0 -65.4 -43.8 179.9 48.3 113.5 25.5 85 -2.1 93 -1.8 0 0.0 0 0.0 8 15
90 B 389 GLU E H H < TS+ 0 0 -63.1 -49.7 -179.4 42.2 116.1 14.3 86 -2.5 0 0.0 0 0.0 0 0.0 8 15
91 B 390 GLU E H H < > TS+ 0 0 -68.8 -28.9 177.4 59.3 108.8 32.8 87 -2.7 94 -1.7 0 0.0 0 0.0 7 15
92 B 391 ASN N H H < > TS+ 0 0 -64.9 -39.5 178.1 76.7 85.2 24.5 88 -2.4 95 -0.6 0 0.0 0 0.0 7 16
93 B 392 ARG R T h < > T + 0 0 -50.2 0.5 174.6 100.4 66.0 55.8 89 -1.8 96 -1.9 0 0.0 0 0.0 7 15
94 B 393 GLU E T h > < T + 0 0 -68.6 7.4 174.6 98.6 46.2 80.3 91 -1.7 98 -0.9 0 0.0 0 0.0 8 16
95 B 394 LYS K H H > < TS+ 0 0 -65.5 -24.6 177.5 73.4 70.9 41.3 92 -0.6 99 -2.9 0 0.0 0 0.0 7 15
96 B 395 ARG R H H > < TS+ 0 0 -54.3 -51.2 -179.8 46.9 92.5 19.5 93 -1.9 100 -1.8 0 0.0 0 0.0 7 14
97 B 396 ARG R H H 4 TS+ 0 0 -63.4 -29.9 178.9 49.5 113.9 32.8 0 0.0 0 0.0 0 0.0 0 0.0 7 13
98 B 397 ARG R H H X > TS+ 0 0 -74.3 -42.7 178.5 57.8 103.9 22.3 94 -0.9 102 -1.9 0 0.0 101 -1.6 8 12
99 B 398 GLU E H H X 3 TS+ 0 0 -49.4 -48.7 179.6 43.0 111.8 24.2 95 -2.9 103 -0.9 0 0.0 0 0.0 8 11
100 B 399 GLU E H H < 3 TS+ 0 0 -74.7 -11.7 177.9 60.4 108.3 57.4 96 -1.8 0 0.0 0 0.0 0 0.0 7 10
101 B 400 LEU L H H 4 < TS+ 0 0 -85.0 -29.3 178.8 67.1 91.1 40.2 98 -1.6 0 0.0 0 0.0 0 0.0 6 9
102 B 401 GLU E H H < T 0 0 -48.0 -65.3 178.2 999.9 999.9 11.6 98 -1.9 0 0.0 0 0.0 0 0.0 5 9
103 B 402 LYS K h < T 0 0 175.9 999.9 999.9 999.9 999.9 152.7 99 -0.9 0 0.0 0 0.0 0 0.0 4 8
2nllB.pdb
2NLL COMPLEX (TRANSCRIPTION REGULATION/DNA) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand B TTT SB SEETTEE HHHHHHHHHHHHTT GGG SS TT STTTTTS HHHHHHHHHHTT GGGS HHHHHHHHHHHHHHTTHHHHHH Kabs/Sand
chirality +--++-+-----+--+-+--++++++++++++-++++++--+--++--+-++++++-++++++++++-+--+++---++++++++++++++++++++++ chirality
bends S SSS S S SSSS SSSSSSSSSSSSS SSS SS S SSSSSSS SSSSSSSSSSS SSSS SSSSSSSSSSSSSS SSSSSS bends
turns TTTTT TTTT TTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33<>>3<< >33< >33< >33< >>3<< >>><<< >33 3-turns
bridge-2 bridge-2
bridge-1 A A AA AA bridge-1
sheets AA AA sheets
4-turns >444< >>>>XXXXXX<<<< >444< >>>>XXXX<<<< >>>>XXXXXXXX<<<<>>>4XX< 4-turns
summary BtTTTtSB eEETTEEehHHHHHHHHHHHHhTgGGGg SStTTt tTTTTTthHHHHHHHHHHhTtgGGGg hHHHHHHHHHHHHHHhhHHHHHH summary
sequence DELCVVCGDKATGYHYRCITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVLDDSKRLAKRKLIEENREKRRREE sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HH Kabs/Sand
chirality + chirality
bends S bends
turns TTT turns
5-turns 5-turns
3-turns < 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4<< 4-turns
summary HHh summary
sequence LEK sequence