Secondary structure calculation program - copyright by David Keith Smith, 1989
1qfoA.pdb
1QFO IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
Sequence length - 115
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 THR T 0 0 999.9 165.7 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 20
2 A 2 TRP W + 0 0 -83.3 139.3 179.3 111.6 999.9 127.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
3 A 3 GLY G E E AA - 25 0 171.1 168.3 178.8 -126.8 50.4 163.6 25 -2.1 25 -2.7 0 0.0 0 0.0 9 35
4 A 4 VAL V E E AA - 24 0 -136.3 132.9 179.7 -156.3 20.4 176.5 0 0.0 6 -0.5 0 0.0 0 0.0 10 41
5 A 5 SER S E E AA + 23 0 -118.4 120.0 179.7 128.4 33.4 162.6 23 -3.7 23 -1.8 0 0.0 0 0.0 7 39
6 A 6 SER S - 0 0 -159.1 159.6 179.8 -75.2 62.4 167.6 4 -0.5 0 0.0 0 0.0 0 0.0 10 39
7 A 7 PRO P - 0 0 -60.9 148.3 -178.8 -132.9 37.2 107.8 0 0.0 0 0.0 0 0.0 0 0.0 8 34
8 A 8 LYS K S e S+ 0 0 -69.3 -42.0 179.6 10.0 86.1 27.2 0 0.0 110 -2.6 0 0.0 0 0.0 8 30
9 A 9 ASN N E E Bb - 110 0 -138.8 151.5 178.9 -172.2 64.8 166.9 0 0.0 0 0.0 0 0.0 0 0.0 8 31
10 A 10 VAL V E E Bb - 111 0 -144.0 146.7 -179.6 -138.8 15.1 171.4 110 -2.2 112 -1.8 0 0.0 0 0.0 10 36
11 A 11 GLN Q E E Bb + 112 0 -108.6 143.5 179.2 176.4 23.2 149.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
12 A 12 GLY G E E Bb - 113 0 -140.2 167.8 -179.9 -122.9 23.2 154.7 112 -3.0 114 -2.0 0 0.0 0 0.0 12 35
13 A 13 LEU L E E Bb > T - 114 0 -118.4 141.0 -179.5 -95.3 37.2 158.0 0 0.0 16 -2.4 0 0.0 0 0.0 11 28
14 A 14 SER S T e 3 TS+ 0 0 -51.4 132.1 179.4 12.7 110.3 100.3 114 -2.4 0 0.0 0 0.0 0 0.0 11 25
15 A 15 GLY G T T 3 TS+ 0 0 84.8 -15.4 -179.3 98.1 111.2 76.4 84 -3.3 0 0.0 0 0.0 0 0.0 8 25
16 A 16 SER S S t < TS- 0 0 -91.6 -166.9 -179.8 -108.9 71.8 95.5 13 -2.4 84 -2.7 0 0.0 0 0.0 9 27
17 A 17 CYS C - 0 0 -123.5 166.6 -179.5 -155.7 18.8 143.5 0 0.0 0 0.0 0 0.0 0 0.0 11 35
18 A 18 LEU L E E CC - 81 0 -145.9 132.9 179.5 -158.9 3.3 171.7 81 -2.5 81 -3.2 0 0.0 20 -0.6 9 45
19 A 19 LEU L E E CC - 80 0 -115.5 112.2 -179.7 -156.2 11.0 161.5 0 0.0 0 0.0 0 0.0 0 0.0 8 46
20 A 20 ILE I E E CC - 79 0 -91.1 110.1 -180.0 -135.5 16.5 141.7 79 -3.0 79 -1.9 18 -0.6 0 0.0 10 53
21 A 21 PRO P + 0 0 -64.1 138.3 -177.6 176.7 31.9 112.7 0 0.0 0 0.0 0 0.0 0 0.0 9 40
22 A 22 CYS C + 0 0 -152.6 131.9 177.3 175.0 19.1 167.0 0 0.0 77 -2.6 0 0.0 78 -0.7 12 49
23 A 23 ILE I E E AAA - 5 76 -132.8 137.4 179.6 -168.1 14.2 174.3 5 -1.8 5 -3.7 0 0.0 0 0.0 11 43
24 A 24 PHE F E E AA - 4 0 -125.4 164.7 -179.6 -164.2 1.2 147.5 75 -1.9 0 0.0 0 0.0 0 0.0 11 48
25 A 25 SER S E E AA + 3 0 -148.2 156.0 177.9 177.2 10.2 170.1 3 -2.7 3 -2.1 0 0.0 0 0.0 9 39
26 A 26 TYR Y - 0 0 -150.7 158.8 -179.4 -73.3 45.9 163.4 0 0.0 0 0.0 0 0.0 0 0.0 8 37
27 A 27 PRO P t > T - 0 0 -57.9 150.3 180.0 -124.8 34.8 99.7 0 0.0 30 -1.3 0 0.0 0 0.0 7 23
28 A 28 ALA A T T 3 TS+ 0 0 -69.5 -15.8 -179.3 63.9 107.3 49.3 0 0.0 0 0.0 0 0.0 0 0.0 4 16
29 A 29 ASP D T T 3 TS+ 0 0 -88.5 -2.2 179.4 106.7 76.4 60.9 0 0.0 0 0.0 0 0.0 0 0.0 4 14
30 A 30 VAL V S t < TS- 0 0 -79.8 125.5 179.7 -129.1 71.5 129.7 27 -1.3 0 0.0 0 0.0 0 0.0 7 23
31 A 31 PRO P 0 0 -76.3 135.1 179.9 999.9 999.9 125.4 0 0.0 0 0.0 0 0.0 0 0.0 3 20
32!A 32 VAL V 0 0 -115.9 999.9 999.9 999.9 999.9 159.3 0 0.0 0 0.0 0 0.0 0 0.0 6 23
33!A 35 GLY G 0 0 999.9 143.5 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 26
34 A 36 ILE I - 0 0 -114.3 128.9 179.6 -138.4 999.9 159.8 0 0.0 0 0.0 0 0.0 0 0.0 8 38
35 A 37 THR T E E BD - 97 0 -86.5 126.1 179.2 -157.0 16.9 136.7 97 -2.6 97 -2.2 0 0.0 0 0.0 10 45
36 A 38 ALA A E E BD + 96 0 -106.0 133.0 179.2 176.4 14.1 151.9 0 0.0 52 -2.4 0 0.0 0 0.0 14 54
37 A 39 ILE I E E BDE - 95 51 -138.2 128.2 176.2 -165.0 12.9 172.8 95 -2.7 95 -2.7 0 0.0 0 0.0 12 59
38 A 40 TRP W E E BDE - 94 50 -112.7 128.6 179.1 -162.4 13.7 164.6 50 -1.9 49 -3.3 0 0.0 50 -1.3 12 68
39 A 41 TYR Y E E BDE - 93 48 -108.0 154.0 175.4 -144.4 11.6 140.9 93 -3.0 93 -1.9 0 0.0 0 0.0 14 58
40 A 42 TYR Y E E BDE S- 92 47 -114.5 130.1 177.9 -7.9 85.3 165.8 47 -2.6 47 -2.0 0 0.0 0 0.0 13 51
41 A 43 ASP D S e >>TS- 0 0 50.6 54.6 -178.1 -175.5 75.5 23.6 91 -3.1 46 -3.1 0 0.0 44 -1.8 12 36
42 A 44 TYR Y T T 35TS+ 0 0 -49.9 -42.7 -178.5 48.8 79.2 31.5 0 0.0 0 0.0 0 0.0 0 0.0 11 33
43 A 45 SER S T T 35TS+ 0 0 -76.3 -11.0 -179.7 18.8 128.6 50.6 0 0.0 0 0.0 0 0.0 0 0.0 5 23
44 A 46 GLY G T T <5TS+ 0 0 -119.1 -104.3 -179.7 3.9 136.6 64.8 41 -1.8 0 0.0 0 0.0 0 0.0 5 19
45 A 47 LYS K T T 5TS- 0 0 -59.5 -30.9 179.7 -160.4 76.1 38.0 0 0.0 0 0.0 0 0.0 0 0.0 7 23
46 A 48 ARG R t T - 0 0 -151.5 95.0 -179.8 -166.3 57.7 136.0 0 0.0 57 -2.7 0 0.0 0 0.0 7 27
55 A 57 PRO P G G > TS+ 0 0 -56.1 -12.5 179.6 76.5 85.7 52.4 0 0.0 58 -0.9 0 0.0 0 0.0 8 26
56 A 58 LYS K G G 3 TS+ 0 0 -73.0 -17.7 179.9 63.5 85.0 46.6 0 0.0 0 0.0 0 0.0 0 0.0 4 24
57 A 59 LEU L G G < TS+ 0 0 -80.4 -15.3 179.3 112.5 76.8 50.0 54 -2.7 0 0.0 0 0.0 0 0.0 7 26
58 A 60 VAL V S g < TS- 0 0 -61.2 132.8 179.5 -109.9 78.4 111.2 55 -0.9 0 0.0 0 0.0 0 0.0 13 36
59 A 61 ASP D t > > T - 0 0 -64.3 138.7 -179.4 -121.8 21.9 113.1 48 -2.6 62 -2.5 0 0.0 63 -1.4 9 31
60 A 62 LYS K T T 4 3 TS+ 0 0 -51.9 -30.6 -179.0 67.7 110.3 36.8 0 0.0 0 0.0 0 0.0 0 0.0 5 26
61 A 63 ARG R T T 4 3 TS+ 0 0 -63.8 -23.0 -179.1 30.7 111.9 42.6 0 0.0 0 0.0 0 0.0 0 0.0 4 33
62 A 64 PHE F T T > X TS+ 0 0 -111.9 -15.2 -179.5 119.9 85.1 54.1 59 -2.5 65 -2.6 0 0.0 66 -1.0 10 43
63 A 65 ARG R T T < 3 TS+ 0 0 -56.4 128.2 -180.0 7.9 90.2 107.6 59 -1.4 0 0.0 0 0.0 0 0.0 9 32
64 A 66 GLY G T T 4 3 TS+ 0 0 82.3 -6.0 -179.4 74.6 121.1 69.0 0 0.0 0 0.0 0 0.0 0 0.0 5 27
65 A 67 ARG R T e 4 < TS+ 0 0 -114.6 -7.5 -179.5 52.3 90.5 61.5 62 -2.6 82 -3.5 0 0.0 0 0.0 8 37
66 A 68 ALA A E E >T - 0 0 -105.9 106.2 -179.4 -160.4 14.3 156.1 0 0.0 76 -1.9 0 0.0 74 -1.7 8 29
72 A 74 MET M G G >5TS+ 0 0 -55.0 -34.4 179.9 61.7 91.2 36.2 70 -0.7 75 -1.5 0 0.0 0 0.0 9 39
73 A 75 ASP D G G 35TS+ 0 0 -64.9 -23.7 179.3 43.1 108.9 41.6 0 0.0 0 0.0 0 0.0 0 0.0 5 27
74 A 76 HIS H G G <5TS- 0 0 -104.7 10.5 179.0 -113.0 119.1 75.7 71 -1.7 0 0.0 0 0.0 0 0.0 5 25
75 A 77 LYS K T g <5TS+ 0 0 61.7 35.7 179.0 138.7 70.9 35.3 72 -1.5 24 -1.9 0 0.0 0 0.0 10 39
76 A 78 VAL V B B A T - 0 0 -127.6 152.9 179.7 -113.8 36.1 155.1 0 0.0 88 -2.4 0 0.0 0 0.0 10 31
86 A 88 PRO P G G > TS+ 0 0 -55.7 -31.1 -179.7 63.0 117.8 32.4 0 0.0 89 -1.6 0 0.0 0 0.0 10 28
87 A 89 GLU E G G 3 TS+ 0 0 -70.3 -10.4 178.3 71.3 87.1 54.9 0 0.0 0 0.0 0 0.0 0 0.0 6 33
88 A 90 ASP D G G < TS+ 0 0 -81.8 -6.0 179.5 113.3 73.4 57.5 85 -2.4 0 0.0 0 0.0 0 0.0 9 51
89 A 91 SER S g < T + 0 0 -65.0 142.4 -178.9 73.7 49.0 113.3 86 -1.6 0 0.0 0 0.0 0 0.0 10 44
90 A 92 GLY G E E B G S- 0 111 145.5 -168.6 -177.3 -42.2 84.7 157.5 111 -2.0 111 -3.6 0 0.0 0 0.0 10 44
91 A 93 THR T E E B G - 0 110 -104.0 134.2 179.2 -162.8 40.1 142.9 0 0.0 41 -3.1 0 0.0 0 0.0 11 46
92 A 94 TYR Y E E BDG - 40 109 -112.9 134.4 -179.0 -167.5 8.6 159.4 109 -3.0 109 -2.7 0 0.0 0 0.0 13 61
93 A 95 ASN N E E BD - 39 0 -126.6 136.2 -180.0 -140.3 11.4 168.0 39 -1.9 39 -3.0 0 0.0 0 0.0 15 56
94 A 96 PHE F E E BD - 38 0 -95.4 143.6 177.9 -176.8 17.5 134.7 0 0.0 105 -2.6 0 0.0 0 0.0 13 66
95 A 97 ARG R E E BDH - 37 104 -138.1 134.3 177.2 -171.0 2.7 177.3 37 -2.7 37 -2.7 0 0.0 0 0.0 12 57
96 A 98 PHE F E E BDH - 36 103 -129.2 141.0 -178.3 -159.9 5.1 171.3 103 -2.2 103 -2.7 0 0.0 0 0.0 11 54
97 A 99 GLU E E E BDH + 35 102 -124.0 125.7 179.8 162.5 20.3 167.8 35 -2.2 35 -2.6 0 0.0 0 0.0 10 39
98 A 100 ILE I e 0 0 -101.8 -59.7 179.8 999.9 999.9 33.3 101 -2.7 0 0.0 0 0.0 0 0.0 10 32
99!A 101 SER S 0 0 -179.5 999.9 999.9 999.9 999.9 132.4 101 -1.4 101 -3.1 0 0.0 0 0.0 6 21
100!A 103 SER S 0 0 999.9 -43.4 179.3 999.9 999.9 999.9 0 0.0 102 -1.5 0 0.0 0 0.0 4 18
101 A 104 ASN N e + 0 0 -89.7 80.5 179.7 117.4 999.9 129.4 99 -3.1 98 -2.7 0 0.0 99 -1.4 7 26
102 A 105 ARG R E E BH - 97 0 -140.5 156.9 -177.1 -159.6 43.1 162.2 100 -1.5 0 0.0 0 0.0 0 0.0 9 34
103 A 106 TRP W E E BH - 96 0 -150.3 136.1 178.4 -164.1 11.5 171.0 96 -2.7 96 -2.2 0 0.0 0 0.0 9 37
104 A 107 LEU L E E BH - 95 0 -117.9 124.3 178.4 -136.2 22.9 167.7 0 0.0 106 -0.8 0 0.0 0 0.0 8 44
105 A 108 ASP D e - 0 0 -80.4 113.9 -179.3 -170.7 17.2 136.8 94 -2.6 0 0.0 0 0.0 0 0.0 10 40
106 A 109 VAL V S S S+ 0 0 -78.3 -21.8 179.6 60.5 78.8 43.7 104 -0.8 0 0.0 0 0.0 0 0.0 5 34
107 A 110 LYS K S S S+ 0 0 -67.8 -67.5 178.9 162.3 78.6 4.0 0 0.0 0 0.0 0 0.0 0 0.0 6 33
108 A 111 GLY G - 0 0 78.1 -173.5 -179.6 -75.1 42.9 100.5 0 0.0 0 0.0 0 0.0 0 0.0 11 45
109 A 112 THR T E E B G - 0 92 -130.3 128.0 -179.7 -144.1 34.0 174.1 92 -2.7 92 -3.0 0 0.0 111 -0.5 12 47
110 A 113 THR T E E BbG - 9 91 -95.7 128.2 -179.5 -155.5 15.7 143.6 8 -2.6 10 -2.2 0 0.0 0 0.0 11 43
111 A 114 VAL V E E BbG - 10 90 -105.4 138.9 178.5 -164.9 6.9 146.9 90 -3.6 90 -2.0 109 -0.5 0 0.0 13 46
112 A 115 THR T E E Bb - 11 0 -123.8 120.0 -179.6 -168.9 6.3 172.2 10 -1.8 12 -3.0 0 0.0 114 -0.5 12 35
113 A 116 VAL V E E Bb + 12 0 -114.9 118.4 179.6 168.4 12.9 162.1 0 0.0 0 0.0 0 0.0 0 0.0 14 30
114 A 117 THR T E E Bb 13 0 -121.4 170.1 179.0 999.9 999.9 138.2 12 -2.0 14 -2.4 112 -0.5 0 0.0 8 23
115 A 118 THR T 0 0 -85.5 999.9 999.9 999.9 999.9 24.4 0 0.0 0 0.0 0 0.0 0 0.0 5 19
1qfoA.pdb
1QFO IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEE SEEEEETTS EEE EEE TTS EEEEEESTTTT EEEEESS GGGS TTTTTTEEE S GGGTB EEE S GGG EEEEEEEE Kabs/Sand
chirality +--+--+--+--++-----++--+--++- --+-----+++-+-+++-+--+++--+++++++--+--++-+++----+---++++-------+ chirality
bends S SSS SSS SSSSSS S SS SSSS SSSSSS S SSSS S SSS S bends
turns TTTT TTTT TTTTTT TTTTTTTTTTTTT TTTTTT TTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >>3<<>33X33< >>3<< >>3<< 3-turns
bridge-2 A EEEE FFF GGG HHH bridge-2
bridge-1 AAA bbbbb CCC AAA DDDDDD EE*EE FFF A CCC DDDDDD bridge-1
sheets AAA BBBBB CCC AAA BBBBBB BBBBB CCC CCC BBBBBBBB sheets
4-turns >44><44< 4-turns
summary EEE eEEEEEeTt EEE EEE tTTt EEEEEEeTTTTtEEEEEeSgGGGgtTTTTTeEEEeSgGGGgB eEEEeS gGGGgEEEEEEEEe summary
sequence TWGVSSPKNVQGLSGSCLLIPCIFSYPADVPVGITAIWYYDYSGKRQVVIHSGDPKLVDKRFRGRAELMGNMDHKVCNLLLKDLKPEDSGTYNFRFEISS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE SS EEEEEE Kabs/Sand
chirality +----++-----+ chirality
bends SS bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 GGG bridge-2
bridge-1 HHH bbbbb bridge-1
sheets BBB BBBBBB sheets
4-turns 4-turns
summary eEEEeSS EEEEEE summary
sequence NRWLDVKGTTVTVTT sequence
110
Messages
chain break between 32(A 32 ) and 33(A 35 )
chain break between 99(A 101 ) and 100(A 103 )