Secondary structure calculation program - copyright by David Keith Smith, 1989
1neu-.pdb
1NEU STRUCTURAL PROTEIN 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 1 ILE I 0 0 999.9 -34.8 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
2 2 VAL V E E AA - 24 0 -148.1 141.1 178.3 -153.2 999.9 177.4 24 -1.7 24 -1.9 0 0.0 0 0.0 7 31
3 3 VAL V E E AA - 23 0 -112.4 132.5 -179.7 -153.5 18.8 162.4 0 0.0 0 0.0 0 0.0 0 0.0 12 40
4 4 TYR Y E E AA + 22 0 -112.8 139.1 174.3 149.8 24.8 151.8 22 -2.6 22 -1.3 0 0.0 0 0.0 9 39
5 5 THR T - 0 0 -147.1 167.9 175.8 -95.8 49.5 152.1 0 0.0 0 0.0 0 0.0 0 0.0 12 40
6 6 ASP D - 0 0 -81.5 159.7 179.0 -128.9 30.5 121.6 0 0.0 0 0.0 0 0.0 0 0.0 9 33
7 7 ARG R S e S- 0 0 -77.3 -45.9 179.0 -2.4 83.4 21.6 0 0.0 110 -2.2 0 0.0 0 0.0 7 27
8 8 GLU E E E Bb - 110 0 -141.8 154.8 177.6 -160.8 62.7 164.5 0 0.0 0 0.0 0 0.0 0 0.0 8 30
9 9 VAL V E E Bb - 111 0 -138.9 140.1 179.3 -150.5 7.6 174.5 110 -2.4 112 -2.1 0 0.0 0 0.0 10 39
10 10 TYR Y E E Bb - 112 0 -111.8 138.3 178.3 -179.3 17.4 157.6 0 0.0 0 0.0 0 0.0 0 0.0 9 35
11 11 GLY G E E Bb - 113 0 -137.2 154.5 178.8 -126.6 23.1 165.9 112 -2.4 114 -2.2 0 0.0 0 0.0 12 32
12 12 ALA A E E Bb > T - 114 0 -96.1 147.6 -179.9 -96.4 40.7 134.5 0 0.0 15 -1.7 0 0.0 0 0.0 10 25
13 13 VAL V T e 3 TS+ 0 0 -60.8 143.8 -179.8 19.8 111.7 108.6 114 -1.5 0 0.0 0 0.0 0 0.0 11 23
14 14 GLY G T T 3 TS+ 0 0 73.0 6.0 -179.2 97.0 111.7 57.9 88 -3.3 0 0.0 0 0.0 0 0.0 8 25
15 15 SER S S t < TS- 0 0 -111.6 -170.7 179.3 -115.4 70.3 111.1 12 -1.7 88 -3.0 0 0.0 0 0.0 9 29
16 16 GLN Q - 0 0 -127.8 163.4 178.5 -163.6 18.0 152.5 0 0.0 0 0.0 0 0.0 0 0.0 11 35
17 17 VAL V E E CC - 85 0 -145.0 141.5 176.2 -131.4 16.4 173.1 85 -2.1 85 -2.5 0 0.0 0 0.0 11 43
18 18 THR T E E CC - 84 0 -101.0 131.6 179.9 -152.8 10.7 151.9 0 0.0 20 -0.8 0 0.0 0 0.0 8 46
19 19 LEU L E E CC - 83 0 -99.8 103.7 179.6 -148.7 19.4 154.5 83 -2.8 83 -1.6 0 0.0 0 0.0 11 57
20 20 HIS H + 0 0 -75.5 141.0 174.5 167.6 23.0 120.8 18 -0.8 0 0.0 0 0.0 0 0.0 11 49
21 21 CYS C + 0 0 -151.7 130.7 179.1 147.8 8.4 164.3 0 0.0 81 -2.5 0 0.0 0 0.0 11 54
22 22 SER S E E AAA - 4 80 -155.5 162.8 179.7 -146.8 25.6 163.7 4 -1.3 4 -2.6 0 0.0 0 0.0 11 47
23 23 A PHE F E E AA - 3 0 -137.0 152.5 179.0 -164.2 8.1 166.1 79 -1.5 0 0.0 0 0.0 0 0.0 11 43
24 24 TRP W E E AA - 2 0 -138.8 150.1 177.7 -179.4 6.2 169.6 2 -1.9 2 -1.7 0 0.0 0 0.0 8 35
25 25 SER S - 0 0 -143.3 143.6 178.5 -135.3 31.1 169.3 0 0.0 0 0.0 0 0.0 0 0.0 8 24
26 26 SER S S S S+ 0 0 -72.5 -19.8 178.8 58.0 91.9 42.2 0 0.0 0 0.0 0 0.0 0 0.0 5 13
27 27 GLU E S S S- 0 0 -108.2 162.3 -178.6 -80.6 102.7 133.1 0 0.0 0 0.0 0 0.0 0 0.0 4 12
28 28 TRP W - 0 0 -61.1 139.7 179.2 -176.5 46.6 109.4 0 0.0 0 0.0 0 0.0 0 0.0 5 17
29 29 VAL V - 0 0 -141.1 131.8 -178.3 -121.1 22.2 175.8 0 0.0 0 0.0 0 0.0 0 0.0 5 23
30 30 SER S - 0 0 -68.0 167.7 179.2 -111.7 24.3 97.4 0 0.0 0 0.0 0 0.0 0 0.0 5 25
31 31 ASP D S S S+ 0 0 -85.5 14.6 177.9 107.9 87.9 76.9 0 0.0 33 -1.7 0 0.0 0 0.0 7 28
32 32 ASP D + 0 0 -88.8 73.6 -177.7 128.4 54.2 127.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
33 33 ILE I - 0 0 -129.2 154.3 177.6 -144.7 47.0 159.2 31 -1.7 0 0.0 0 0.0 0 0.0 11 42
34 34 SER S E E BD - 101 0 -122.7 149.9 177.4 -158.7 3.7 156.9 101 -2.3 101 -2.0 0 0.0 0 0.0 11 47
35 35 PHE F E E BDE - 100 53 -123.5 132.0 175.9 -176.1 9.2 167.2 53 -1.4 53 -2.3 0 0.0 0 0.0 13 58
36 36 THR T E E BDE - 99 52 -130.1 128.5 176.4 -158.0 9.1 174.8 99 -1.5 99 -2.3 0 0.0 0 0.0 12 59
37 37 TRP W E E BDE - 98 51 -106.6 125.8 177.8 -174.5 11.6 159.0 51 -2.6 50 -3.3 0 0.0 51 -1.2 12 62
38 38 ARG R E E BDE - 97 49 -118.2 148.8 -178.1 -149.7 9.4 151.9 97 -2.2 97 -2.5 0 0.0 0 0.0 12 53
39 39 TYR Y E E BDE - 96 48 -123.7 134.3 177.4 -175.5 11.5 166.5 48 -2.8 48 -2.7 0 0.0 0 0.0 13 47
40 40 GLN Q E E BD - 95 0 -125.5 111.7 -180.0 -130.7 27.6 169.2 95 -2.3 95 -2.6 0 0.0 0 0.0 12 33
41 41 PRO P E E BD > T - 94 0 -63.3 153.5 -179.4 -78.9 41.3 104.9 0 0.0 44 -2.6 0 0.0 0 0.0 11 32
42 42 GLU E T e 3 TS+ 0 0 -53.1 124.9 -179.9 11.9 120.2 106.0 93 -1.8 0 0.0 0 0.0 0 0.0 7 28
43 43 GLY G T T 3 TS+ 0 0 82.9 7.0 179.1 105.7 108.3 57.2 0 0.0 0 0.0 0 0.0 0 0.0 5 18
44 44 GLY G t < T - 0 0 -110.4 174.5 177.5 -152.7 56.9 124.6 41 -2.6 0 0.0 0 0.0 0 0.0 6 20
45 45 ARG R + 0 0 -127.2 2.2 178.8 100.8 62.1 67.9 0 0.0 0 0.0 0 0.0 0 0.0 6 18
46 46 ASP D - 0 0 -91.8 129.5 179.1 -152.1 56.4 142.7 0 0.0 48 -0.7 0 0.0 0 0.0 7 20
47 47 ALA A - 0 0 -105.0 105.6 -177.5 -166.4 14.4 147.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
48 48 ILE I E E BE - 39 0 -95.3 132.6 -179.8 -122.7 20.7 139.5 39 -2.7 39 -2.8 46 -0.7 0 0.0 7 32
49 49 A SER S E E BE + 38 0 -74.1 130.2 -179.7 168.7 33.6 121.7 0 0.0 0 0.0 0 0.0 0 0.0 10 39
50 50 ILE I E E B* + 0 0 -115.9 -16.7 -179.6 20.2 62.9 56.1 37 -3.3 61 -2.1 0 0.0 0 0.0 12 44
51 51 PHE F E E BEF - 37 60 -156.5 144.4 178.8 -175.5 56.0 169.9 37 -1.2 37 -2.6 0 0.0 0 0.0 12 50
52 52 HIS H E E BEF - 36 59 -144.0 141.5 178.3 -170.9 2.5 176.6 59 -2.5 59 -2.9 0 0.0 0 0.0 12 49
53 53 TYR Y E E BEF + 35 58 -134.0 130.9 178.8 142.6 20.6 177.1 35 -2.3 35 -1.4 0 0.0 0 0.0 11 42
54 54 ALA A E E B F> T + 0 57 -165.4 150.5 179.6 12.0 59.4 161.1 57 -2.1 57 -2.5 0 0.0 0 0.0 10 32
55 55 LYS K T T 3 TS- 0 0 47.4 43.9 -179.6 -55.6 130.2 27.2 0 0.0 0 0.0 0 0.0 0 0.0 7 23
56 56 GLY G T T 3 TS+ 0 0 73.2 0.6 -178.6 113.4 115.8 67.7 0 0.0 0 0.0 0 0.0 0 0.0 6 28
57 57 GLN Q E E BF < T - 54 0 -114.0 130.9 178.8 -147.8 53.3 153.1 54 -2.5 54 -2.1 0 0.0 0 0.0 6 25
58 58 PRO P E E BF - 53 0 -93.0 144.7 179.5 -164.8 8.8 133.9 0 0.0 0 0.0 0 0.0 0 0.0 9 32
59 59 TYR Y E E BF - 52 0 -131.2 117.8 179.5 -169.1 3.7 170.6 52 -2.9 52 -2.5 0 0.0 0 0.0 7 32
60 60 ILE I E E BF - 51 0 -110.8 134.9 178.9 -116.6 26.3 155.5 0 0.0 0 0.0 0 0.0 0 0.0 9 37
61 61 ASP D e - 0 0 -70.0 135.7 -179.0 -174.6 24.1 118.9 50 -2.1 0 0.0 0 0.0 0 0.0 10 31
62 62 GLU E S S S+ 0 0 -113.7 10.0 -177.2 57.6 74.3 69.2 0 0.0 0 0.0 0 0.0 0 0.0 6 21
63 63 VAL V S S S+ 0 0 -115.5 -23.6 -177.3 63.5 90.4 45.0 0 0.0 0 0.0 0 0.0 0 0.0 5 18
64 64 GLY G S t > TS- 0 0 -95.8 -160.1 -177.9 -62.4 96.0 88.6 0 0.0 67 -1.8 0 0.0 0 0.0 7 27
65 65 THR T T T 3 TS+ 0 0 -55.2 -33.3 -178.5 37.8 129.2 42.5 0 0.0 0 0.0 0 0.0 0 0.0 4 35
66 66 PHE F T T > TS+ 0 0 -109.7 20.3 179.0 144.1 79.5 81.8 0 0.0 69 -2.2 0 0.0 0 0.0 9 45
67 67 LYS K T T < TS+ 0 0 -60.2 136.5 179.8 12.9 76.4 109.9 64 -1.8 0 0.0 0 0.0 0 0.0 10 29
68 68 GLU E T T 3 TS+ 0 0 71.5 11.8 -179.7 81.3 116.1 56.7 0 0.0 0 0.0 0 0.0 0 0.0 5 25
69 69 ARG R e < T + 0 0 -132.3 20.0 178.6 95.2 67.1 81.3 66 -2.2 86 -2.6 0 0.0 0 0.0 8 36
70 70 ILE I E E CG - 85 0 -118.6 134.4 178.1 -175.5 44.7 159.1 0 0.0 0 0.0 0 0.0 0 0.0 11 42
71 71 GLN Q E E CG - 84 0 -128.2 129.5 179.3 -134.7 22.0 175.9 84 -1.7 84 -2.0 0 0.0 0 0.0 8 38
72 72 TRP W E E CG + 83 0 -82.9 123.3 179.7 160.1 33.8 135.5 0 0.0 0 0.0 0 0.0 0 0.0 9 42
73 73 VAL V e + 0 0 -128.8 17.1 -179.1 108.0 35.4 76.8 82 -2.4 0 0.0 0 0.0 0 0.0 8 36
74 74 GLY G - 0 0 -90.0 -178.7 178.5 -144.5 53.2 101.1 82 -0.7 0 0.0 0 0.0 0 0.0 8 42
75 75 ASP D B B B >>T - 80 0 -150.0 106.3 179.9 -161.4 1.9 145.6 80 -1.4 80 -2.1 0 0.0 78 -1.3 8 34
76 76 PRO P G G >5TS+ 0 0 -56.3 -33.7 179.4 64.2 93.6 39.4 0 0.0 79 -1.5 0 0.0 0 0.0 10 39
77 77 SER S G G 35TS+ 0 0 -61.4 -34.4 179.6 39.7 109.7 30.1 0 0.0 0 0.0 0 0.0 0 0.0 6 30
78 78 TRP W G G <5TS- 0 0 -100.0 15.0 179.2 -114.4 116.2 80.8 75 -1.3 0 0.0 0 0.0 0 0.0 5 29
79 79 LYS K T g <5TS+ 0 0 56.1 33.4 180.0 139.9 72.0 35.7 76 -1.5 23 -1.5 0 0.0 0 0.0 10 43
80 80 ASP D B B AB T - 0 0 -132.5 151.4 -178.9 -112.4 32.3 156.9 0 0.0 92 -2.2 0 0.0 0 0.0 8 32
90 90 TYR Y G G > TS+ 0 0 -51.8 -39.1 -177.4 57.7 114.6 29.8 0 0.0 93 -1.1 0 0.0 0 0.0 8 29
91 91 SER S G G 3 TS+ 0 0 -74.5 -3.6 -178.0 88.2 81.0 58.6 0 0.0 0 0.0 0 0.0 0 0.0 4 34
92 92 ASP D G G < T + 0 0 -70.2 -16.5 -178.6 127.7 55.5 49.6 89 -2.2 0 0.0 0 0.0 0 0.0 10 48
93 93 ASN N e < T + 0 0 -42.0 138.0 179.5 95.7 37.7 93.0 90 -1.1 42 -1.8 0 0.0 0 0.0 11 44
94 94 GLY G E E BDH S- 41 111 162.2 -176.2 179.7 -69.9 71.5 165.1 111 -1.4 111 -3.2 0 0.0 0 0.0 12 42
95 95 THR T E E BDH - 40 110 -113.0 131.1 178.6 -160.5 34.3 158.7 40 -2.6 40 -2.3 0 0.0 0 0.0 12 47
96 96 PHE F E E BDH - 39 109 -108.7 135.9 178.3 -158.7 6.9 153.4 109 -2.9 109 -2.2 0 0.0 0 0.0 12 57
97 97 THR T E E BDH - 38 108 -121.7 130.9 178.0 -152.9 6.1 165.2 38 -2.5 38 -2.2 0 0.0 99 -0.5 11 52
98 98 CYS C E E BDH - 37 107 -101.2 126.6 -178.8 -165.6 11.6 151.8 107 -3.0 107 -1.6 0 0.0 100 -0.5 13 58
99 99 ASP D E E BDH - 36 106 -116.5 115.6 -178.9 -164.2 2.8 163.3 36 -2.3 36 -1.5 97 -0.5 0 0.0 11 48
100 100 VAL V E E BDH + 35 105 -106.7 127.7 179.5 177.9 10.9 152.9 105 -2.8 105 -1.8 98 -0.5 0 0.0 13 49
101 101 LYS K E E BD 34 0 -128.2 156.2 177.4 999.9 999.9 156.0 34 -2.0 34 -2.3 0 0.0 0 0.0 9 38
102! 102 ASN N 0 0 -114.4 999.9 999.9 999.9 999.9 76.8 0 0.0 0 0.0 0 0.0 0 0.0 6 35
103! 107 VAL V 0 0 999.9 129.3 -179.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 16
104 108 GLY G - 0 0 -101.9 -170.2 179.3 -110.1 999.9 104.6 0 0.0 0 0.0 0 0.0 0 0.0 7 31
105 109 LYS K E E B H - 0 100 -121.4 134.4 -177.2 -160.9 38.0 168.3 100 -1.8 100 -2.8 0 0.0 0 0.0 9 30
106 110 THR T E E B H - 0 99 -122.4 162.1 177.0 -179.5 18.2 141.2 0 0.0 0 0.0 0 0.0 0 0.0 9 41
107 111 SER S E E B H - 0 98 -154.3 143.8 -178.3 -149.7 16.1 164.2 98 -1.6 98 -3.0 0 0.0 0 0.0 10 40
108 112 GLN Q E E B H - 0 97 -122.4 161.0 179.6 -166.3 9.4 146.2 0 0.0 0 0.0 0 0.0 0 0.0 11 45
109 113 VAL V E E B H - 0 96 -141.7 137.6 -179.8 -137.1 18.2 170.9 96 -2.2 96 -2.9 0 0.0 0 0.0 13 43
110 114 THR T E E BbH - 8 95 -103.7 134.9 -180.0 -148.2 14.7 151.0 7 -2.2 9 -2.4 0 0.0 0 0.0 11 42
111 115 LEU L E E BbH - 9 94 -105.0 135.3 176.2 -179.9 14.8 150.2 94 -3.2 94 -1.4 0 0.0 0 0.0 13 48
112 116 TYR Y E E Bb - 10 0 -130.4 126.2 177.0 -160.9 10.2 177.6 9 -2.1 11 -2.4 0 0.0 0 0.0 11 38
113 117 VAL V E E Bb + 11 0 -112.1 135.2 -179.2 166.7 16.7 158.2 0 0.0 0 0.0 0 0.0 0 0.0 13 32
114 118 PHE F E E Bb 12 0 -120.7 -158.4 179.0 999.9 999.9 113.5 11 -2.2 13 -1.5 0 0.0 0 0.0 8 23
115 119 GLU E 0 0 48.1 999.9 999.9 999.9 999.9 100.8 0 0.0 0 0.0 0 0.0 0 0.0 4 19
1neu-.pdb
1NEU STRUCTURAL PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEE SEEEEETTS EEE EEE SS S EEEEEEEETT EEEEEEETTEEEE SSSTTTT EEE BGGGTB EEE S GGG EEEEEEE Kabs/Sand
chirality --+--------++-----++----+----++---------++-+---++--++-+-----++-+++++--++--++-+++----+---++++------+ chirality
bends S SSS SS S SS SS SSSSSSS SSSS S SS S bends
turns TTTT TTTT TTTT TTTTTT TTTTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >3><3< >>3<< >>3<< 3-turns
bridge-2 A EEEEE FFFF B GGG HHHHHHH bridge-2
bridge-1 AAA bbbbb CCC AAA DDDDDDDD EE*EEE FFFF GGG B A CCC DDDDDDD bridge-1
sheets AAA BBBBB CCC AAA BBBBBBBB BBBBBBB BBBB CCC CCC BBBBBBB sheets
4-turns 4-turns
summary EEE eEEEEEeTt EEE EEE SS S EEEEEEEEeTt EEEEEEETTEEEEeSStTTTTeEEEe BGGGgB eEEEeS gGGGeEEEEEEE summary
sequence IVVYTDREVYGAVGSQVTLHCSFWSSEWVSDDISFTWRYQPEGGRDAISIFHYAKGQPYIDEVGTFKERIQWVGDPSWKDGSIVIHNLDYSDNGTFTCDV sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand E EEEEEEEEEE Kabs/Sand
chirality ---------+ chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 HHHHHHH bridge-2
bridge-1 D bbbbb bridge-1
sheets B BBBBBBBBBB sheets
4-turns 4-turns
summary E EEEEEEEEEE summary
sequence KNVGKTSQVTLYVFE sequence
110
Messages
chain break between 102( 102 ) and 103( 107 )