Secondary structure calculation program - copyright by David Keith Smith, 1989
1noa-.pdb
1NOA ANTIBACTERIAL PROTEIN NEOCARZINOSTATIN (STREPTOMYCES CARZINOSTATICIS, VARIANT F41)
Sequence length - 113
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 ALA A 0 0 999.9 157.2 176.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 16
2 2 ALA A - 0 0 -69.2 152.6 -179.9 -89.5 999.9 107.7 0 0.0 0 0.0 0 0.0 0 0.0 6 21
3 3 PRO P - 0 0 -66.9 144.2 178.9 -179.3 49.4 111.7 0 0.0 0 0.0 0 0.0 0 0.0 10 34
4 4 THR T E E AA - 24 0 -138.4 160.0 176.9 -155.9 12.2 160.3 24 -2.4 24 -2.4 0 0.0 0 0.0 11 36
5 5 ALA A E E AA - 23 0 -136.8 152.7 175.0 -167.4 3.2 167.2 0 0.0 0 0.0 0 0.0 0 0.0 14 47
6 6 THR T E E AA - 22 0 -134.4 147.9 177.7 -157.9 6.1 166.2 22 -2.6 22 -2.4 0 0.0 0 0.0 8 39
7 7 VAL V E E AA - 21 0 -129.4 126.2 -179.6 -136.5 18.3 176.4 0 0.0 0 0.0 0 0.0 0 0.0 11 44
8 8 THR T E E AA S+ 20 0 -133.9 124.1 -3.4 17.3 86.6 172.1 20 -2.7 20 -3.1 0 0.0 0 0.0 7 35
9 9 PRO P S S S+ 0 0 -74.7 166.4 177.6 169.8 74.3 45.6 0 0.0 0 0.0 0 0.0 0 0.0 8 33
10 10 SER S + 0 0 -122.3 0.2 179.4 37.9 60.2 66.6 0 0.0 111 -2.0 0 0.0 0 0.0 10 39
11 11 SER S S S S+ 0 0 -142.5 171.5 -178.1 45.2 95.7 149.9 0 0.0 0 0.0 0 0.0 0 0.0 8 31
12 12 GLY G S S S+ 0 0 64.5 20.3 -176.2 163.5 82.2 40.8 0 0.0 0 0.0 0 0.0 0 0.0 8 23
13 13 LEU L - 0 0 -76.6 158.7 177.7 -156.0 26.5 110.5 111 -1.9 0 0.0 0 0.0 0 0.0 11 33
14 14 SER S t > T - 0 0 -125.9 161.3 177.6 -82.7 38.7 145.8 0 0.0 17 -1.9 0 0.0 0 0.0 9 27
15 15 ASP D T T 3 TS+ 0 0 -62.3 130.0 178.9 18.5 120.3 116.9 0 0.0 0 0.0 0 0.0 0 0.0 9 31
16 16 GLY G T T 3 TS+ 0 0 87.8 1.3 176.5 145.6 86.8 62.2 69 -2.9 0 0.0 0 0.0 0 0.0 8 31
17 17 THR T e < T - 0 0 -68.1 146.2 177.5 -130.0 46.6 113.8 14 -1.9 69 -2.9 0 0.0 19 -0.5 9 33
18 18 VAL V E E A B - 0 68 -101.8 125.6 179.9 -169.7 26.5 153.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
19 19 VAL V E E A B - 0 67 -115.6 155.9 177.4 -121.3 22.2 147.8 67 -2.8 67 -2.1 17 -0.5 21 -0.5 12 44
20 20 LYS K E E AAB - 8 66 -96.1 127.0 177.2 -163.2 24.4 147.3 8 -3.1 8 -2.7 0 0.0 0 0.0 11 41
21 21 VAL V E E AAB - 7 65 -111.2 125.9 179.7 -178.1 10.0 162.0 65 -3.6 65 -2.4 19 -0.5 0 0.0 12 50
22 22 ALA A E E AAB - 6 64 -126.3 144.0 178.7 -170.1 4.8 161.7 6 -2.4 6 -2.6 0 0.0 0 0.0 11 47
23 23 GLY G E E AAB - 5 63 -131.3 148.8 175.7 -173.9 2.2 163.6 63 -2.5 63 -1.9 0 0.0 0 0.0 15 50
24 24 ALA A E E AA + 4 0 -137.2 158.6 178.3 33.5 66.5 161.7 4 -2.4 4 -2.4 0 0.0 0 0.0 10 41
25 25 GLY G S S S+ 0 0 70.6 21.2 -179.7 144.0 83.8 40.5 0 0.0 0 0.0 0 0.0 0 0.0 11 33
26 26 LEU L - 0 0 -82.2 175.3 177.4 -79.1 64.4 106.7 61 -2.8 28 -0.6 0 0.0 0 0.0 12 43
27 27 GLN Q t > T - 0 0 -78.7 121.5 -179.0 -113.8 55.4 131.6 0 0.0 30 -1.9 0 0.0 0 0.0 7 35
28 28 ALA A T T 3 TS+ 0 0 -56.9 136.4 179.0 8.5 93.9 102.5 26 -0.6 0 0.0 0 0.0 0 0.0 10 30
29 29 GLY G T T 3 TS+ 0 0 73.0 8.6 -178.2 129.7 97.4 59.7 57 -1.3 0 0.0 58 -0.5 0 0.0 9 25
30 30 THR T e < T - 0 0 -101.7 144.9 179.8 -119.0 59.1 140.3 27 -1.9 57 -2.7 0 0.0 0 0.0 9 32
31 31 ALA A E E BC - 56 0 -79.8 134.6 177.6 -169.8 30.8 125.8 0 0.0 0 0.0 0 0.0 0 0.0 10 37
32 32 TYR Y E E BC - 55 0 -124.8 141.3 173.9 -139.3 15.3 166.9 55 -3.2 55 -2.4 0 0.0 0 0.0 12 47
33 33 ASP D E E BCD - 54 98 -95.9 145.6 -178.0 -153.5 16.0 137.8 98 -3.0 98 -2.1 0 0.0 0 0.0 12 48
34 34 VAL V E E BCD + 53 97 -121.8 129.6 -178.2 153.0 26.5 168.3 53 -2.8 53 -2.5 0 0.0 0 0.0 13 60
35 35 GLY G E E B D - 0 96 -157.7 168.6 179.9 -114.8 42.5 170.1 96 -2.3 96 -2.4 0 0.0 0 0.0 14 65
36 36 GLN Q E E B D + 0 95 -107.7 129.1 -179.3 160.5 41.6 155.5 0 0.0 48 -2.3 0 0.0 0 0.0 13 69
37 37 CYS C E E BED - 47 94 -141.4 169.2 177.6 -144.3 27.0 154.2 94 -2.5 94 -2.8 0 0.0 0 0.0 13 59
38 38 ALA A E E BED - 46 93 -137.7 144.0 177.1 -116.5 26.1 169.5 46 -2.8 46 -2.9 0 0.0 40 -0.6 13 49
39 39 TRP W E E BE + 45 0 -78.4 118.3 -177.5 171.8 35.7 141.7 92 -1.1 0 0.0 0 0.0 0 0.0 12 39
40 40 VAL V E E B* - 0 0 -107.6 -11.2 179.0 -2.0 63.2 59.0 44 -3.0 0 0.0 38 -0.6 0 0.0 9 33
41 41 ASP D E E BE > TS- 44 0 -164.7 170.2 178.7 -49.4 105.5 160.6 44 -1.3 44 -2.7 0 0.0 0 0.0 6 20
42 42 THR T T T 3 TS- 0 0 -53.5 111.2 179.9 -12.3 128.4 107.3 0 0.0 0 0.0 0 0.0 0 0.0 5 12
43 43 GLY G T T 3 TS+ 0 0 67.8 19.2 178.7 119.0 109.2 49.1 0 0.0 45 -0.5 0 0.0 0 0.0 6 19
44 44 VAL V E E BE < T - 41 0 -121.5 121.7 177.8 -165.4 43.1 165.9 41 -2.7 40 -3.0 0 0.0 41 -1.3 8 29
45 45 LEU L E E BE - 39 0 -103.3 140.5 175.2 -158.4 8.4 147.5 43 -0.5 0 0.0 0 0.0 0 0.0 11 44
46 46 ALA A E E BE - 38 0 -112.9 126.3 -177.5 -170.9 26.4 171.0 38 -2.9 38 -2.8 0 0.0 0 0.0 14 45
47 47 CYS C E E BEA - 37 76 -118.5 174.1 -179.8 -121.3 30.8 131.3 76 -2.7 76 -1.9 0 0.0 0 0.0 11 54
48 48 ASN N e > T + 0 0 -115.4 81.1 -179.2 173.4 29.6 135.7 36 -2.3 51 -1.6 0 0.0 0 0.0 13 49
49 49 PRO P G G > T + 0 0 -60.1 -26.8 -179.5 75.8 68.5 40.4 0 0.0 52 -1.5 0 0.0 0 0.0 7 41
50 50 ALA A G G 3 TS+ 0 0 -56.8 -27.2 -177.7 33.1 106.6 43.8 0 0.0 0 0.0 0 0.0 0 0.0 4 34
51 51 ASP D G G < TS+ 0 0 -115.2 13.4 179.5 135.6 84.6 79.0 48 -1.6 0 0.0 0 0.0 0 0.0 10 37
52 52 PHE F g < T - 0 0 -60.7 151.7 174.3 -167.3 32.9 107.9 49 -1.5 0 0.0 0 0.0 0 0.0 11 43
53 53 SER S E E BC - 34 0 -124.4 178.4 177.4 -149.7 4.2 132.6 34 -2.5 34 -2.8 0 0.0 0 0.0 10 38
54 54 SER S E E BC + 33 0 -150.5 160.3 -179.8 177.9 12.7 168.0 0 0.0 0 0.0 0 0.0 0 0.0 9 40
55 55 VAL V E E BC - 32 0 -156.5 154.7 177.8 -125.2 26.4 165.2 32 -2.4 32 -3.2 0 0.0 0 0.0 11 38
56 56 THR T E E BC - 31 0 -108.9 127.1 179.4 -120.4 31.2 164.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
57 57 ALA A e - 0 0 -63.4 145.4 -179.5 -126.8 31.5 111.2 30 -2.7 29 -1.3 0 0.0 0 0.0 15 36
58 58 ASP D t > T - 0 0 -82.1 -173.7 -176.8 -80.4 36.0 93.2 62 -2.8 61 -2.0 0 0.0 29 -0.5 10 24
59 59 ALA A T T 3 TS+ 0 0 -66.6 -18.7 179.4 52.1 132.2 45.3 0 0.0 0 0.0 0 0.0 0 0.0 7 19
60 60 ASN N T T 3 TS- 0 0 -96.5 5.9 -178.1 -107.8 119.8 73.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
61 61 GLY G S t < TS+ 0 0 76.2 23.5 179.2 128.6 79.4 41.5 58 -2.0 26 -2.8 0 0.0 0 0.0 13 31
62 62 SER S + 0 0 -109.4 155.3 179.0 175.2 31.5 142.7 0 0.0 58 -2.8 0 0.0 0 0.0 13 38
63 63 ALA A E E AB - 23 0 -157.5 148.4 178.7 -170.1 11.0 172.1 23 -1.9 23 -2.5 0 0.0 0 0.0 11 42
64 64 SER S E E AB + 22 0 -141.6 130.7 177.4 154.8 19.0 168.6 0 0.0 0 0.0 0 0.0 0 0.0 9 45
65 65 THR T E E AB - 21 0 -150.1 169.4 178.5 -112.4 36.7 155.6 21 -2.4 21 -3.6 0 0.0 0 0.0 10 40
66 66 SER S E E AB - 20 0 -104.2 151.5 178.2 -169.1 25.8 143.7 0 0.0 0 0.0 0 0.0 0 0.0 9 35
67 67 LEU L E E AB - 19 0 -141.5 135.4 176.8 -137.2 19.1 170.6 19 -2.1 19 -2.8 0 0.0 69 -0.6 13 48
68 68 THR T E E AB - 18 0 -93.0 122.6 -179.2 -153.1 28.4 149.5 0 0.0 0 0.0 0 0.0 0 0.0 9 44
69 69 VAL V e - 0 0 -98.2 154.4 -179.7 -150.0 3.8 132.6 17 -2.9 16 -2.9 67 -0.6 0 0.0 12 52
70 70 ARG R - 0 0 -121.8 138.1 176.0 -146.0 15.4 165.6 0 0.0 0 0.0 0 0.0 0 0.0 9 49
71 71 ARG R S e S+ 0 0 -67.8 -36.7 176.9 8.3 93.8 29.9 0 0.0 88 -3.0 0 0.0 0 0.0 11 44
72 72 SER S E E CF S+ 87 0 -142.2 153.6 -179.2 167.6 75.2 167.8 0 0.0 0 0.0 0 0.0 0 0.0 9 42
73 73 PHE F E E CF - 86 0 -158.9 161.4 175.8 -92.4 45.5 168.2 86 -2.1 86 -3.7 0 0.0 75 -0.8 9 42
74 74 GLU E E E CF - 85 0 -80.8 114.4 -178.1 -140.3 51.8 138.0 0 0.0 0 0.0 0 0.0 0 0.0 10 35
75 75 GLY G E E CF - 84 0 -82.3 140.4 178.4 -164.9 17.0 122.9 84 -3.4 83 -3.0 73 -0.8 84 -1.3 13 41
76 76 PHE F E E CFA - 82 47 -124.0 139.7 176.7 -133.0 13.8 166.3 47 -1.9 47 -2.7 0 0.0 0 0.0 14 32
77 77 LEU L e > T - 0 0 -83.8 168.7 -179.5 -99.0 35.1 110.2 81 -2.7 80 -2.4 0 0.0 0 0.0 12 31
78 78 PHE F T T 3 TS+ 0 0 -56.0 -33.3 179.9 57.4 124.4 36.2 0 0.0 0 0.0 0 0.0 0 0.0 7 32
79 79 ASP D T T 3 TS- 0 0 -78.4 -0.9 177.8 -106.2 122.8 64.3 0 0.0 0 0.0 0 0.0 0 0.0 5 17
80 80 GLY G S t < TS+ 0 0 92.4 -1.1 176.3 146.0 70.5 65.8 77 -2.4 0 0.0 0 0.0 0 0.0 6 18
81 81 THR T e - 0 0 -70.2 138.2 177.9 -119.1 54.8 117.6 0 0.0 77 -2.7 0 0.0 83 -0.5 7 20
82 82 ARG R E E CF - 76 0 -77.9 120.4 -178.7 -175.6 30.6 132.6 0 0.0 0 0.0 0 0.0 0 0.0 8 23
83 83 TRP W E E C* - 0 0 -88.0 -37.9 -177.8 -108.4 38.8 32.9 75 -3.0 0 0.0 81 -0.5 0 0.0 9 27
84 84 GLY G E E CF - 75 0 134.9 -175.0 -179.3 -24.1 55.2 142.5 75 -1.3 75 -3.4 0 0.0 0 0.0 7 31
85 85 THR T E E CF - 74 0 -77.8 128.0 177.2 -156.7 51.4 119.7 0 0.0 87 -0.5 0 0.0 0 0.0 8 31
86 86 VAL V E E CF - 73 0 -106.2 127.5 177.2 -162.9 2.2 162.7 73 -3.7 73 -2.1 0 0.0 88 -0.6 11 39
87 87 ASP D E E CF > T - 72 0 -110.0 111.4 -178.5 -157.5 7.0 163.9 85 -0.5 90 -1.9 0 0.0 0 0.0 9 37
88 88 CYS C T e 3 TS+ 0 0 -68.5 -2.6 176.6 64.8 89.9 64.6 71 -3.0 0 0.0 86 -0.6 0 0.0 12 43
89 89 THR T T T 3 TS+ 0 0 -92.4 -14.3 179.0 27.1 117.1 51.8 0 0.0 0 0.0 0 0.0 0 0.0 9 30
90 90 THR T S t < TS+ 0 0 -126.4 14.3 -178.1 54.6 121.6 79.9 87 -1.9 0 0.0 0 0.0 0 0.0 5 25
91 91 ALA A S S S- 0 0 -140.5 152.2 179.4 -105.3 90.6 156.8 0 0.0 93 -1.0 0 0.0 0 0.0 10 36
92 92 ALA A e - 0 0 -90.9 99.9 179.3 -171.3 43.8 141.7 0 0.0 39 -1.1 0 0.0 0 0.0 10 42
93 93 CYS C E E BD + 38 0 -91.9 151.0 -179.1 178.7 5.8 128.0 91 -1.0 110 -1.8 0 0.0 0 0.0 12 53
94 94 GLN Q E E BDG - 37 109 -147.2 163.9 178.1 -132.7 24.5 160.2 37 -2.8 37 -2.5 0 0.0 0 0.0 11 59
95 95 VAL V E E BDG + 36 108 -120.1 136.4 -178.2 164.1 35.2 163.1 108 -2.0 108 -3.1 0 0.0 0 0.0 13 65
96 96 GLY G E E BD - 35 0 -148.7 168.5 179.5 -134.4 30.0 161.4 35 -2.4 35 -2.3 0 0.0 0 0.0 14 59
97 97 LEU L E E BD + 34 0 -125.3 142.4 176.1 173.9 24.9 167.1 0 0.0 0 0.0 0 0.0 0 0.0 13 59
98 98 SER S E E BD - 33 0 -151.9 150.3 179.1 -127.4 23.7 168.1 33 -2.1 33 -3.0 0 0.0 0 0.0 12 51
99 99 ASP D t > T - 0 0 -82.0 -175.0 -177.3 -77.7 51.4 93.2 103 -2.7 102 -2.3 0 0.0 0 0.0 11 38
100 100 ALA A T T 3 TS+ 0 0 -60.2 -19.7 -179.7 50.1 133.4 47.5 0 0.0 0 0.0 0 0.0 0 0.0 8 26
101 101 ALA A T T 3 TS- 0 0 -98.8 2.8 -179.6 -105.2 120.9 74.1 0 0.0 0 0.0 0 0.0 0 0.0 5 17
102 102 GLY G S t < TS+ 0 0 82.1 9.2 177.8 134.3 77.1 56.4 99 -2.3 0 0.0 0 0.0 0 0.0 6 32
103 103 ASN N + 0 0 -92.8 153.7 -179.6 102.2 21.3 128.5 0 0.0 99 -2.7 0 0.0 0 0.0 7 30
104 104 GLY G - 0 0 163.4 -176.0 178.5 -38.6 66.0 165.2 0 0.0 0 0.0 0 0.0 0 0.0 11 42
105 105 PRO P S S S- 0 0 -64.0 166.7 174.4 -83.0 71.9 96.5 0 0.0 0 0.0 0 0.0 0 0.0 12 41
106 106 GLU E - 0 0 -66.9 148.2 179.9 -103.0 55.4 113.1 0 0.0 0 0.0 0 0.0 0 0.0 7 39
107 107 GLY G - 0 0 -72.8 162.5 179.5 -120.9 29.3 107.9 0 0.0 0 0.0 0 0.0 0 0.0 9 45
108 108 VAL V E E BG - 95 0 -110.4 125.1 177.9 -125.8 20.2 156.5 95 -3.1 95 -2.0 0 0.0 0 0.0 10 43
109 109 ALA A E E BG - 94 0 -66.6 136.0 178.2 -169.9 30.2 117.1 0 0.0 0 0.0 0 0.0 0 0.0 9 43
110 110 ILE I e - 0 0 -127.8 159.5 179.5 -150.4 8.0 153.4 93 -1.8 0 0.0 0 0.0 0 0.0 11 47
111 111 SER S - 0 0 -136.9 141.9 -179.4 -171.5 16.6 175.6 10 -2.0 13 -1.9 0 0.0 0 0.0 11 37
112 112 PHE F 0 0 -109.9 6.7 179.6 999.9 999.9 82.6 0 0.0 0 0.0 0 0.0 0 0.0 11 37
113 113 ASN N 0 0 -70.8 999.9 999.9 999.9 999.9 19.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
1noa-.pdb
1NOA ANTIBACTERIAL PROTEIN NEOCARZINOSTATIN (STREPTOMYCES CARZINOSTATICIS, VARIANT F41)
author author
Kabs/Sand EEEEES SS TT EEEEEEES TT EEEEEEEEEEETTEEEE GGG EEEE TTS EEEEEE SEEEEE TTS EEEEEETTSS EEEEEE T Kabs/Sand
chirality ------+++++--++-------++--++----+-+--+---+----++++--+----+-++-+------++-----+-+-------+++--+-+-+--+ chirality
bends SS SS SS S SS SSS SS SSS SS SSS SSSS S bends
turns TTTT TTTT TTTT TTTTT TTTT TTTT TTTT TT turns
5-turns 5-turns
3-turns >33< >33< >33< >>3<< >33< >33< >33< >3 3-turns
bridge-2 BBBBBB DDDDDD A A GG bridge-2
bridge-1 AAAAA AAAAA CCCC EEE*E EEEE CCCC BBBBBB FFFFF F*FFFF DDDDDD bridge-1
sheets AAAAA AAAAAAA BBBBBBBBBBB BBBB BBBB AAAAAA CCCCC CCCCCC BBBBBB sheets
4-turns 4-turns
summary EEEEES SS tTTeEEEEEEES tTTeEEEEEEEEEEETTEEEEeGGGgEEEEetTTt EEEEEEe eEEEEEeTTteEEEEEEeTtSeEEEEEEtT summary
sequence AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYDVGQCAWVDTGVLACNPADFSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TS S EE Kabs/Sand
chirality -++-------- chirality
bends SS S bends
turns TT turns
5-turns 5-turns
3-turns 3< 3-turns
bridge-2 bridge-2
bridge-1 GG bridge-1
sheets BB sheets
4-turns 4-turns
summary Tt S EEe summary
sequence AGNGPEGVAISFN sequence
110