Secondary structure calculation program - copyright by David Keith Smith, 1989
1pfsA.pdb
1PFS DNA-BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 78
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 1 MET M e 0 0 999.9 123.7 179.7 999.9 999.9 999.9 0 0.0 57 -1.5 0 0.0 0 0.0 5 23
2 A 2 ASN N E E AA - 56 0 -144.4 165.5 179.8 -159.6 999.9 159.2 0 0.0 0 0.0 0 0.0 0 0.0 7 28
3 A 3 ILE I E E AA - 55 0 -150.8 145.6 -179.8 -108.2 27.5 174.8 55 -1.8 55 -2.1 0 0.0 0 0.0 12 37
4 A 4 GLN Q E E AA - 54 0 -77.6 126.0 179.9 -177.7 36.1 127.8 0 0.0 30 -1.6 0 0.0 0 0.0 12 40
5 A 5 ILE I E E AAB - 53 29 -130.1 116.9 179.3 -154.1 16.6 165.4 53 -3.0 53 -2.0 0 0.0 7 -0.9 12 48
6 A 6 THR T E E AAB - 52 28 -92.2 104.5 -178.9 -158.0 20.6 141.9 28 -2.4 28 -4.3 0 0.0 0 0.0 12 39
7 A 7 PHE F E E AAB - 51 27 -80.3 160.9 179.3 -160.0 5.9 112.5 51 -2.3 51 -0.6 5 -0.9 0 0.0 14 41
8 A 8 THR T E E A * - 0 0 -129.8 -179.3 -179.7 -104.8 33.5 134.9 26 -1.7 0 0.0 0 0.0 0 0.0 12 34
9 A 9 ASP D E E A * S+ 0 0 -97.4 23.7 179.5 112.0 83.7 85.8 0 0.0 11 -0.8 0 0.0 0 0.0 8 27
10 A 10 SER S E E A * + 0 0 -100.9 101.2 -179.7 168.8 40.2 146.9 0 0.0 26 -3.4 0 0.0 12 -0.5 6 28
11 A 11 VAL V E E A B - 0 25 -120.5 119.8 179.5 -150.6 23.9 162.4 9 -0.8 13 -0.7 0 0.0 0 0.0 10 30
12 A 12 ARG R E E A B - 0 24 -89.3 114.0 -180.0 -177.8 20.7 140.2 24 -3.2 24 -3.2 10 -0.5 0 0.0 8 27
13 A 13 GLN Q E E A B + 0 23 -113.2 145.9 179.9 109.1 20.9 150.6 11 -0.7 0 0.0 0 0.0 0 0.0 8 24
14 A 14 GLY G E E A B - 0 22 172.1 -178.4 179.9 -75.9 58.4 168.4 22 -1.7 22 -2.7 0 0.0 0 0.0 7 21
15 A 15 THR T E E A B - 0 21 -107.1 145.6 179.9 -130.9 38.4 144.9 0 0.0 0 0.0 0 0.0 0 0.0 9 14
16 A 16 SER S e > T - 0 0 -87.2 172.0 179.9 -95.2 35.6 109.7 20 -3.5 19 -2.6 0 0.0 0 0.0 8 13
17 A 17 ALA A T T 3 TS+ 0 0 -57.9 -24.8 -179.9 58.7 128.2 39.9 0 0.0 0 0.0 0 0.0 0 0.0 5 9
18 A 18 LYS K T T 3 TS- 0 0 -87.3 8.0 179.8 -110.4 121.2 71.2 0 0.0 0 0.0 0 0.0 0 0.0 5 8
19 A 19 GLY G S t < TS+ 0 0 76.6 2.6 -179.9 139.2 75.3 60.3 16 -2.6 0 0.0 0 0.0 0 0.0 6 10
20 A 20 ASN N e - 0 0 -82.5 143.9 180.0 -118.8 53.9 124.9 0 0.0 16 -3.5 0 0.0 0 0.0 7 14
21 A 21 PRO P E E AB - 15 0 -83.3 140.6 179.8 -173.3 31.3 126.3 0 0.0 0 0.0 0 0.0 0 0.0 8 18
22 A 22 TYR Y E E AB - 14 0 -136.3 148.1 179.9 -156.8 17.1 168.5 14 -2.7 14 -1.7 0 0.0 0 0.0 9 23
23 A 23 THR T E E AB - 13 0 -127.8 99.0 179.4 -177.1 14.1 151.6 0 0.0 44 -0.9 0 0.0 25 -0.5 12 27
24 A 24 PHE F E E ABC - 12 43 -98.9 126.6 180.0 -165.9 6.7 147.1 12 -3.2 12 -3.2 0 0.0 0 0.0 11 30
25 A 25 GLN Q E E ABC - 11 42 -114.1 143.9 -179.9 -122.5 17.4 152.7 42 -3.0 42 -3.1 23 -0.5 0 0.0 16 35
26 A 26 GLU E E E A*C + 0 41 -81.8 155.2 179.6 158.3 37.3 117.7 10 -3.4 8 -1.7 0 0.0 0 0.0 14 35
27 A 27 GLY G E E ABC - 7 40 -173.7 145.8 179.8 -119.8 35.8 155.7 40 -2.2 40 -3.4 0 0.0 0 0.0 12 42
28 A 28 PHE F E E ABC - 6 39 -96.7 137.7 -178.8 -145.0 25.7 139.7 6 -4.3 6 -2.4 0 0.0 0 0.0 12 37
29 A 29 LEU L E E ABC - 5 38 -104.3 142.8 179.9 -151.2 3.0 143.9 38 -3.2 38 -2.0 0 0.0 31 -0.5 12 36
30 A 30 HIS H e - 0 0 -117.2 118.0 -179.5 -172.5 13.6 162.6 4 -1.6 0 0.0 0 0.0 0 0.0 12 31
31 A 31 LEU L t > T - 0 0 -113.5 138.9 -179.6 -138.5 28.2 154.3 29 -0.5 34 -2.0 0 0.0 0 0.0 9 25
32 A 32 GLU E T T 3 TS+ 0 0 -62.1 -24.5 -178.9 50.6 109.4 42.2 0 0.0 0 0.0 0 0.0 0 0.0 5 16
33 A 33 ASP D T T 3 TS+ 0 0 -98.3 11.1 179.7 72.0 103.4 75.8 0 0.0 0 0.0 0 0.0 0 0.0 4 11
34 A 34 LYS K t < T - 0 0 -131.4 131.5 -179.6 -157.8 61.4 173.7 31 -2.0 0 0.0 0 0.0 0 0.0 7 14
35 A 35 PRO P S S S+ 0 0 -73.5 -35.0 179.8 44.5 84.1 32.1 0 0.0 0 0.0 0 0.0 0 0.0 6 12
36 A 36 HIS H S S S- 0 0 -112.1 151.8 180.0 -110.2 90.5 145.2 0 0.0 0 0.0 0 0.0 0 0.0 5 16
37 A 37 PRO P - 0 0 -78.3 151.5 -179.2 -129.6 28.6 115.8 0 0.0 0 0.0 0 0.0 0 0.0 9 24
38 A 38 LEU L E E AC - 29 0 -107.1 139.0 178.9 -121.4 15.1 149.1 29 -2.0 29 -3.2 0 0.0 40 -0.5 7 24
39 A 39 GLN Q E E AC + 28 0 -78.1 120.1 -178.9 167.4 43.9 130.0 0 0.0 0 0.0 0 0.0 0 0.0 8 29
40 A 40 CYS C E E AC - 27 0 -134.7 157.7 179.5 -135.5 28.0 159.6 27 -3.4 27 -2.2 38 -0.5 0 0.0 8 31
41 A 41 GLN Q E E AC - 26 0 -115.1 146.4 -178.3 -155.0 16.3 150.7 0 0.0 0 0.0 0 0.0 0 0.0 8 34
42 A 42 PHE F E E AC - 25 0 -124.3 145.6 178.8 -130.0 20.7 160.5 25 -3.1 25 -3.0 0 0.0 44 -1.5 8 40
43 A 43 PHE F E E AC + 24 0 -90.9 75.8 -178.4 174.3 45.6 128.5 0 0.0 0 0.0 0 0.0 0 0.0 8 35
44 A 44 VAL V e - 0 0 -82.6 161.6 178.4 -149.7 35.7 113.9 42 -1.5 0 0.0 23 -0.9 0 0.0 8 35
45 A 45 GLU E S S S+ 0 0 -96.5 -36.3 179.3 29.1 87.3 39.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
46 A 46 SER S S S S- 0 0 -126.4 146.7 -179.5 -98.4 95.4 160.5 0 0.0 0 0.0 0 0.0 0 0.0 5 27
47 A 47 VAL V - 0 0 -66.9 127.8 179.6 -146.3 36.7 117.4 0 0.0 0 0.0 0 0.0 0 0.0 7 28
48 A 48 ILE I - 0 0 -98.3 134.1 179.7 -111.6 20.2 144.2 0 0.0 0 0.0 0 0.0 0 0.0 6 38
49 A 49 PRO P - 0 0 -66.6 131.5 -179.5 -96.3 42.6 115.1 0 0.0 0 0.0 0 0.0 0 0.0 7 30
50 A 50 ALA A S S S+ 0 0 -49.5 128.4 -179.9 101.4 78.1 101.3 0 0.0 0 0.0 0 0.0 0 0.0 8 33
51 A 51 GLY G E E AA S- 7 0 162.6 158.5 -179.9 -78.2 74.1 144.2 7 -0.6 7 -2.3 0 0.0 0 0.0 9 30
52 A 52 SER S E E AA - 6 0 -81.5 129.9 -179.6 -179.0 49.6 129.7 0 0.0 78 -3.9 0 0.0 0 0.0 10 33
53 A 53 TYR Y E E AAD - 5 77 -129.1 155.0 176.5 -133.7 32.6 159.4 5 -2.0 5 -3.0 0 0.0 55 -0.9 13 35
54 A 54 GLN Q E E AAD - 4 76 -107.2 87.8 -175.8 -165.9 35.3 146.2 76 -3.6 76 -1.8 0 0.0 0 0.0 12 33
55 A 55 VAL V E E AA - 3 0 -84.1 127.2 176.5 -135.1 17.0 132.9 3 -2.1 3 -1.8 53 -0.9 57 -0.7 14 36
56 A 56 PRO P E E AA - 2 0 -80.1 112.0 -178.6 -176.6 34.1 132.6 0 0.0 71 -2.3 0 0.0 0 0.0 12 29
57 A 57 TYR Y E E AE - 70 0 -110.9 165.3 179.0 -166.2 13.8 134.1 1 -1.5 0 0.0 55 -0.7 0 0.0 11 29
58 A 58 ARG R E E AE - 69 0 -142.3 163.0 -179.9 -107.9 29.5 158.0 69 -1.8 69 -3.3 0 0.0 60 -0.9 9 23
59 A 59 ILE I E E AE - 68 0 -100.9 102.3 179.9 -176.2 40.2 145.7 0 0.0 0 0.0 0 0.0 0 0.0 8 19
60 A 60 ASN N E E AE - 67 0 -95.7 156.0 179.8 -135.0 20.1 128.4 67 -2.3 67 -4.4 58 -0.9 62 -0.6 8 16
61 A 61 VAL V E E AE - 66 0 -116.2 112.7 180.0 -178.2 23.4 159.4 0 0.0 0 0.0 0 0.0 0 0.0 8 13
62 A 62 ASN N E E AE > TS- 65 0 -113.0 133.7 179.7 -14.3 71.4 157.6 65 -2.5 65 -2.5 60 -0.6 0 0.0 7 12
63 A 63 ASN N T T 3 TS- 0 0 49.1 24.4 178.1 -53.7 131.4 44.5 0 0.0 0 0.0 0 0.0 0 0.0 4 9
64 A 64 GLY G T T 3 TS+ 0 0 88.1 17.1 179.4 114.5 115.9 50.3 0 0.0 0 0.0 0 0.0 0 0.0 5 9
65 A 65 ARG R E E AE < T - 62 0 -123.8 130.3 -179.6 -122.1 67.8 167.9 62 -2.5 62 -2.5 0 0.0 0 0.0 6 11
66 A 66 PRO P E E AE + 61 0 -72.0 120.9 179.8 165.8 43.0 123.6 0 0.0 0 0.0 0 0.0 0 0.0 8 13
67 A 67 GLU E E E AE - 60 0 -134.5 163.6 -179.2 -101.5 36.8 153.7 60 -4.4 60 -2.3 0 0.0 0 0.0 8 17
68 A 68 LEU L E E AE - 59 0 -88.6 138.5 178.3 -161.9 24.5 132.8 0 0.0 70 -0.5 0 0.0 0 0.0 8 27
69 A 69 ALA A E E AE - 58 0 -122.4 107.4 -178.4 -155.9 9.1 161.2 58 -3.3 58 -1.8 0 0.0 0 0.0 8 28
70 A 70 PHE F E E AE - 57 0 -88.8 128.3 -180.0 -145.3 7.9 136.4 68 -0.5 72 -1.2 0 0.0 0 0.0 8 39
71 A 71 ASP D e > T + 0 0 -94.2 89.0 -179.6 174.5 21.5 137.3 56 -2.3 74 -1.4 0 0.0 0 0.0 10 29
72 A 72 PHE F T T 3 TS+ 0 0 -69.8 -9.9 -179.7 69.8 74.9 54.2 70 -1.2 0 0.0 0 0.0 0 0.0 7 36
73 A 73 LYS K T T 3 TS+ 0 0 -80.0 -20.8 -178.2 32.7 108.5 46.3 0 0.0 0 0.0 0 0.0 0 0.0 4 23
74 A 74 ALA A S t < TS+ 0 0 -120.1 14.0 179.7 129.7 87.0 78.6 71 -1.4 0 0.0 0 0.0 0 0.0 7 22
75 A 75 MET M - 0 0 -72.8 143.1 -179.0 -141.8 48.5 117.0 0 0.0 0 0.0 0 0.0 0 0.0 10 30
76 A 76 LYS K E E AD - 54 0 -110.0 128.3 179.2 -116.9 17.5 157.0 54 -1.8 54 -3.6 0 0.0 0 0.0 7 25
77 A 77 ARG R E E AD 53 0 -62.7 129.0 -179.5 999.9 999.9 113.9 0 0.0 0 0.0 0 0.0 0 0.0 7 24
78 A 78 ALA A e 0 0 -95.6 999.9 999.9 999.9 999.9 143.7 52 -3.9 0 0.0 0 0.0 0 0.0 7 25
1pfsA.pdb
1PFS DNA-BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEEEEEEEE TTS EEEEEEEEE TT SS EEEEEE SS SEEEEEEEEEEEETTEEEEEE TTS EE Kabs/Sand
chirality -------++--+---+-+------+-----++-+---+---+-+----+-------------+-+----++++-- chirality
bends S SSS SS SS SS SS SSS SSS bends
turns TTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 BBB***BBBBB CCCCCC DD bridge-2
bridge-1 AAAAAA BBBBB*BBB CCCCCC AAAAAAEEEEEE EEEEEE DD bridge-1
sheets AAAAAAAAAAAAAA AAAAAAAAA AAAAAA AAAAAAAAAAAA AAAAAA AA sheets
4-turns 4-turns
summary eEEEEEEEEEEEEEEeTTteEEEEEEEEEetTTtSS EEEEEEeSS SEEEEEEEEEEEETTEEEEEEeTTt EEe summary
sequence MNIQITFTDSVRQGTSAKGNPYTFQEGFLHLEDKPHPLQCQFFVESVIPAGSYQVPYRINVNNGRPELAFDFKAMKRA sequence
10 20 30 40 50 60 70