Secondary structure calculation program - copyright by David Keith Smith, 1989
1maj-.pdb
1MAJ IMMUNOGLOBULIN MURINE ANTIBODY 26-10 VL DOMAIN (NMR, 15 ENERGY MI MOUSE (MUS MUSCULUS) RECOMBINANT FORM EXPRESSED
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 ASP D 0 0 999.9 -171.0 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
2 2 VAL V - 0 0 -66.8 124.0 179.9 -139.3 999.9 118.4 0 0.0 0 0.0 0 0.0 0 0.0 10 35
3 3 VAL V e - 0 0 -84.9 146.5 -180.0 -148.6 6.1 126.5 0 0.0 26 -2.4 0 0.0 5 -0.6 8 35
4 4 MET M E E AA - 25 0 -119.1 98.5 -180.0 -164.0 7.2 149.2 0 0.0 6 -0.9 0 0.0 0 0.0 13 48
5 5 THR T E E AA - 24 0 -83.4 106.7 -180.0 -153.2 13.0 134.0 24 -1.5 24 -2.1 3 -0.6 0 0.0 8 40
6 6 GLN Q E E AA - 23 0 -81.2 139.1 -180.0 -128.8 23.2 126.2 4 -0.9 0 0.0 0 0.0 0 0.0 14 44
7 7 THR T E E AA + 22 0 -161.2 157.2 -0.9 21.2 63.0 170.7 22 -2.1 22 -2.5 0 0.0 0 0.0 10 38
8 8 PRO P - 0 0 -75.6 177.0 180.0 -143.7 62.3 50.4 0 0.0 0 0.0 0 0.0 0 0.0 8 31
9 9 LEU L S S S+ 0 0 -75.0 -25.4 -180.0 28.1 86.2 37.9 0 0.0 108 -2.6 0 0.0 0 0.0 8 33
10 10 SER S B B a - 108 0 -137.8 143.4 -180.0 -175.1 56.8 173.6 0 0.0 0 0.0 0 0.0 0 0.0 8 31
11 11 LEU L - 0 0 -138.8 73.5 180.0 -171.1 9.4 124.2 108 -2.3 13 -0.7 0 0.0 0 0.0 13 41
12 12 PRO P + 0 0 -67.9 106.9 -180.0 152.3 25.5 121.1 0 0.0 0 0.0 0 0.0 0 0.0 9 33
13 13 VAL V - 0 0 -138.3 153.0 179.9 -111.8 44.9 166.4 11 -0.7 112 -0.8 0 0.0 0 0.0 14 33
14 14 SER S t > T - 0 0 -82.9 147.0 180.0 -96.1 45.5 125.0 0 0.0 16 -2.1 0 0.0 17 -2.0 8 26
15 15 LEU L T T 3 TS+ 0 0 -63.6 85.1 -179.9 35.1 119.9 111.8 0 0.0 0 0.0 0 0.0 0 0.0 10 27
16 16 GLY G T T 3 TS+ 0 0 159.5 -32.1 180.0 98.8 93.0 88.2 14 -2.1 0 0.0 0 0.0 0 0.0 9 27
17 17 ASP D S t < TS- 0 0 -73.5 171.0 -180.0 -95.1 80.4 101.3 14 -2.0 83 -1.1 0 0.0 0 0.0 9 27
18 18 GLN Q - 0 0 -91.6 137.8 -180.0 -163.1 37.0 135.9 0 0.0 0 0.0 0 0.0 0 0.0 10 31
19 19 ALA A E E A B - 0 80 -122.6 137.0 -179.9 -170.8 7.3 163.9 80 -1.0 80 -2.3 0 0.0 0 0.0 12 48
20 20 SER S E E A B - 0 79 -130.0 104.3 180.0 -168.2 4.8 153.4 0 0.0 0 0.0 0 0.0 0 0.0 8 54
21 21 ILE I E E A B - 0 78 -92.4 135.4 -179.8 -147.0 13.2 139.0 78 -1.7 78 -2.0 0 0.0 0 0.0 13 58
22 22 SER S E E AAB - 7 77 -98.4 166.8 179.9 -173.2 13.9 121.3 7 -2.5 7 -2.1 0 0.0 0 0.0 11 53
23 23 CYS C E E AAB - 6 76 -160.7 119.2 -179.9 -157.0 7.7 148.5 76 -2.0 76 -1.6 0 0.0 0 0.0 12 56
24 24 ARG R E E AAB - 5 75 -102.2 147.9 -180.0 -150.5 5.9 139.8 5 -2.1 5 -1.5 0 0.0 0 0.0 12 47
25 25 SER S E E AA > T - 4 0 -121.0 120.8 -179.9 -128.4 19.0 164.0 74 -0.7 28 -2.4 0 0.0 0 0.0 13 45
26 26 SER S T e 3 TS+ 0 0 -25.3 -77.1 -180.0 2.9 103.8 36.8 3 -2.4 0 0.0 0 0.0 0 0.0 8 35
27 27 GLN Q T T 3 TS- 0 0 -113.1 46.6 -180.0 -93.8 117.8 105.4 0 0.0 0 0.0 0 0.0 0 0.0 7 31
28 28 SER S t < T - 0 0 63.8 166.6 179.9 -98.4 34.3 78.3 25 -2.4 0 0.0 0 0.0 0 0.0 10 42
29 29 LEU L S S S+ 0 0 -113.1 39.2 180.0 136.0 71.4 100.1 73 -0.7 37 -0.7 0 0.0 31 -0.7 14 45
30 30 VAL V B B B - 36 0 -91.9 115.7 180.0 -145.5 44.5 141.9 0 0.0 0 0.0 0 0.0 0 0.0 11 36
31 31 HIS H t > T - 0 0 -69.7 173.3 -179.9 -73.4 43.1 97.2 35 -3.0 33 -2.8 29 -0.7 34 -1.6 10 27
32 32 SER S T T 3 TS+ 0 0 -69.9 73.9 -180.0 42.7 129.0 112.5 0 0.0 0 0.0 0 0.0 0 0.0 5 16
33 33 ASN N T T 3 TS- 0 0 176.6 -27.9 -180.0 -85.9 122.1 79.5 31 -2.8 0 0.0 0 0.0 0 0.0 5 13
34 34 GLY G S t < TS+ 0 0 110.5 23.6 -179.9 122.7 86.6 50.5 31 -1.6 0 0.0 0 0.0 0 0.0 6 19
35 35 ASN N - 0 0 -119.8 142.8 180.0 -149.3 47.2 158.1 0 0.0 31 -3.0 0 0.0 0 0.0 7 26
36 36 THR T B B B - 30 0 -113.1 129.4 180.0 -167.3 5.4 158.1 0 0.0 38 -0.6 0 0.0 0 0.0 11 42
37 37 TYR Y e + 0 0 -115.9 84.6 180.0 166.9 20.8 137.9 29 -0.7 96 -2.3 0 0.0 97 -0.6 13 49
38 38 LEU L E E BC - 95 0 -92.6 165.8 179.9 -161.4 20.8 119.1 55 -1.7 0 0.0 36 -0.6 0 0.0 14 60
39 39 ASN N E E BC - 94 0 -149.5 85.9 180.0 -157.0 8.2 129.5 94 -2.2 94 -2.8 0 0.0 0 0.0 14 56
40 40 TRP W E E BC - 93 0 -59.2 156.8 -179.7 -170.7 19.0 101.8 53 -1.3 52 -0.7 0 0.0 0 0.0 12 64
41 41 TYR Y E E BCD - 92 51 -149.4 163.7 180.0 -172.9 17.7 166.1 92 -3.0 92 -2.5 0 0.0 0 0.0 13 62
42 42 LEU L E E BCD + 91 50 -157.9 141.5 -179.9 178.7 6.0 166.5 50 -0.9 50 -2.1 0 0.0 0 0.0 13 60
43 43 GLN Q E E BC - 90 0 -149.3 145.1 180.0 -148.4 13.1 177.1 90 -2.2 90 -2.4 0 0.0 0 0.0 12 33
44 44 LYS K t > T - 0 0 -97.6 -167.3 180.0 -57.2 56.4 101.6 0 0.0 46 -2.3 0 0.0 47 -0.6 11 27
45 45 ALA A T T 3 TS- 0 0 -74.8 77.8 180.0 -32.8 118.5 117.1 0 0.0 0 0.0 0 0.0 0 0.0 5 22
46 46 GLY G T T 3 TS+ 0 0 74.7 59.6 180.0 121.2 110.9 10.9 44 -2.3 0 0.0 0 0.0 0 0.0 5 14
47 47 GLN Q t < T - 0 0 -134.2 -164.0 180.0 -53.6 69.7 126.9 44 -0.6 0 0.0 0 0.0 0 0.0 6 17
48 48 SER S - 0 0 -84.2 124.0 180.0 -124.2 57.4 134.0 0 0.0 0 0.0 0 0.0 0 0.0 6 21
49 49 PRO P - 0 0 -61.6 156.0 180.0 -151.9 22.5 100.5 0 0.0 0 0.0 0 0.0 0 0.0 8 31
50 50 LYS K E E BD - 42 0 -138.1 128.4 180.0 -153.4 4.0 171.1 42 -2.1 42 -0.9 0 0.0 0 0.0 7 39
51 51 LEU L E E BD + 41 0 -101.6 132.0 180.0 173.4 15.7 148.2 0 0.0 0 0.0 0 0.0 0 0.0 11 45
52 52 LEU L e + 0 0 -98.6 -92.5 179.9 16.4 62.6 42.1 40 -0.7 60 -3.1 0 0.0 0 0.0 13 49
53 53 ILE I B B C - 59 0 -83.9 149.0 -180.0 -170.3 53.6 124.2 0 0.0 40 -1.3 0 0.0 0 0.0 16 45
54 54 TYR Y S S S+ 0 0 -128.3 30.9 180.0 12.3 81.9 91.3 58 -0.8 0 0.0 0 0.0 0 0.0 13 41
55 55 LYS K S S S- 0 0 -164.8 -58.4 180.0 -55.4 124.9 80.2 0 0.0 38 -1.7 0 0.0 0 0.0 9 45
56 56 VAL V S S S- 0 0 -170.9 -34.9 -180.0 -10.0 117.5 76.3 0 0.0 0 0.0 0 0.0 0 0.0 13 47
57 57 SER S S S S+ 0 0 -148.6 -34.7 179.9 107.8 95.2 62.5 0 0.0 69 -0.8 0 0.0 0 0.0 9 43
58 58 ASN N - 0 0 -52.6 147.4 -179.9 -126.0 65.8 99.9 0 0.0 54 -0.8 0 0.0 0 0.0 9 32
59 59 ARG R B B C - 53 0 -103.2 134.4 -180.0 -123.6 18.0 147.4 0 0.0 0 0.0 0 0.0 0 0.0 12 32
60 60 PHE F t > T - 0 0 -67.6 163.5 -180.0 -72.8 47.5 100.9 52 -3.1 63 -1.9 0 0.0 0 0.0 9 29
61 61 SER S T T 3 TS+ 0 0 -60.3 123.1 -180.0 28.6 123.2 112.8 0 0.0 0 0.0 0 0.0 0 0.0 4 21
62 62 GLY G T T 3 TS+ 0 0 116.1 -31.1 180.0 131.3 81.9 92.7 0 0.0 0 0.0 0 0.0 0 0.0 4 22
63 63 VAL V t < T - 0 0 -59.2 124.2 -179.9 -132.8 61.8 111.9 60 -1.9 0 0.0 0 0.0 0 0.0 10 33
64 64 PRO P - 0 0 -65.0 20.9 179.9 -112.4 39.4 79.3 0 0.0 66 -0.8 0 0.0 0 0.0 5 27
65 65 ASP D S S S+ 0 0 69.8 -28.3 -180.0 103.5 100.8 83.8 0 0.0 0 0.0 0 0.0 0 0.0 6 30
66 66 ARG R e + 0 0 -56.8 -21.8 -179.9 82.6 65.2 41.5 64 -0.8 81 -2.4 0 0.0 0 0.0 8 37
67 67 PHE F E E AE + 80 0 -89.2 133.2 -180.0 176.3 59.6 135.3 0 0.0 0 0.0 0 0.0 0 0.0 13 48
68 68 SER S E E AE - 79 0 -138.9 133.8 -180.0 -163.9 9.8 175.6 79 -2.2 79 -2.1 0 0.0 0 0.0 13 43
69 69 GLY G E E AE + 78 0 -116.5 154.0 179.9 146.6 19.4 147.1 57 -0.8 0 0.0 0 0.0 0 0.0 13 49
70 70 SER S E E AE + 77 0 -166.0 -179.1 179.9 122.9 4.9 162.7 77 -1.9 77 -2.4 0 0.0 0 0.0 9 44
71 71 GLY G E E AE - 76 0 137.1 172.3 180.0 -99.7 49.2 136.8 0 0.0 0 0.0 0 0.0 0 0.0 8 42
72 72 SER S e - 0 0 -94.0 -105.8 180.0 -66.2 65.5 46.9 75 -0.9 0 0.0 0 0.0 0 0.0 6 29
73 73 GLY G S S S+ 0 0 -118.6 -60.8 -180.0 27.5 127.2 45.0 0 0.0 29 -0.7 0 0.0 0 0.0 11 39
74 74 THR T S e S+ 0 0 -91.3 19.3 -179.9 57.2 122.8 79.0 0 0.0 25 -0.7 0 0.0 0 0.0 10 37
75 75 ASP D E E AB + 24 0 -151.1 136.6 180.0 167.3 59.1 170.3 0 0.0 72 -0.9 0 0.0 0 0.0 11 41
76 76 PHE F E E ABE - 23 71 -144.0 166.1 -180.0 -165.5 9.7 159.8 23 -1.6 23 -2.0 0 0.0 0 0.0 13 53
77 77 THR T E E ABE - 22 70 -153.7 155.0 179.8 -148.1 14.6 175.1 70 -2.4 70 -1.9 0 0.0 0 0.0 11 55
78 78 LEU L E E ABE - 21 69 -128.6 97.3 -180.0 -169.0 18.8 149.8 21 -2.0 21 -1.7 0 0.0 0 0.0 13 61
79 79 LYS K E E ABE - 20 68 -89.1 137.9 180.0 -158.0 4.9 134.1 68 -2.1 68 -2.2 0 0.0 0 0.0 11 50
80 80 ILE I E E ABE - 19 67 -117.4 129.6 -179.8 -145.8 16.4 162.7 19 -2.3 19 -1.0 0 0.0 0 0.0 11 45
81 81 SER S S e S- 0 0 -58.5 -38.0 -180.0 -4.4 88.0 27.9 66 -2.4 0 0.0 0 0.0 0 0.0 10 31
82 82 ARG R S S S- 0 0 -158.8 134.6 179.9 -128.3 71.0 162.5 0 0.0 0 0.0 0 0.0 0 0.0 10 33
83 83 VAL V - 0 0 -86.3 141.7 179.9 -167.0 26.5 130.6 17 -1.1 0 0.0 0 0.0 0 0.0 14 39
84 84 GLU E t > T - 0 0 -122.8 167.5 -180.0 -97.4 39.6 142.6 0 0.0 88 -1.3 0 0.0 0 0.0 8 35
85 85 ALA A T T 4 TS+ 0 0 -50.9 -40.6 179.9 51.0 126.6 27.7 0 0.0 0 0.0 0 0.0 0 0.0 7 33
86 86 GLU E T T 4 TS+ 0 0 -65.2 -38.7 -180.0 62.5 100.5 27.3 0 0.0 0 0.0 0 0.0 0 0.0 6 37
87 87 ASP D T T 4 TS+ 0 0 -56.4 -31.8 180.0 99.7 84.2 34.4 0 0.0 0 0.0 0 0.0 0 0.0 8 53
88 88 LEU L t < T + 0 0 -55.4 149.4 180.0 60.4 59.8 100.3 84 -1.3 0 0.0 0 0.0 0 0.0 11 45
89 89 GLY G E E B F S- 0 109 135.2 -141.4 179.9 -29.0 96.2 173.4 109 -2.4 109 -2.7 0 0.0 0 0.0 12 40
90 90 ILE I E E BCF - 43 108 -118.6 137.5 -180.0 -148.9 52.8 160.9 43 -2.4 43 -2.2 0 0.0 0 0.0 12 48
91 91 TYR Y E E BCF + 42 107 -104.0 157.9 179.9 176.6 16.7 134.5 107 -2.2 107 -2.0 0 0.0 0 0.0 13 61
92 92 PHE F E E BC - 41 0 -150.4 168.2 179.9 -147.3 18.8 162.2 41 -2.5 41 -3.0 0 0.0 0 0.0 13 58
93 93 CYS C E E BC - 40 0 -146.6 116.0 -179.9 -176.7 17.2 156.8 104 -1.0 0 0.0 0 0.0 0 0.0 14 66
94 94 SER S E E BC - 39 0 -102.5 -176.9 -180.0 -155.9 7.4 113.5 39 -2.8 39 -2.2 0 0.0 0 0.0 13 60
95 95 GLN Q E E BC - 38 0 -162.5 135.0 180.0 -167.5 18.9 158.5 0 0.0 102 -0.8 0 0.0 0 0.0 12 55
96 96 THR T e + 0 0 -108.6 14.3 -180.0 96.2 70.0 77.7 37 -2.3 0 0.0 0 0.0 0 0.0 10 38
97 97 THR T S S S+ 0 0 -68.1 -52.7 -179.9 34.2 86.8 15.4 37 -0.6 0 0.0 0 0.0 0 0.0 11 37
98 98 HIS H S S S- 0 0 -102.4 164.7 180.0 -86.6 94.1 127.4 0 0.0 0 0.0 0 0.0 0 0.0 10 32
99 99 VAL V S S S+ 0 0 -129.0 141.6 -0.6 32.9 102.0 167.2 0 0.0 0 0.0 0 0.0 0 0.0 7 24
100 100 PRO P S S S- 0 0 -72.5 166.4 179.9 -113.8 99.8 53.8 0 0.0 0 0.0 0 0.0 0 0.0 5 18
101 101 PRO P - 0 0 -63.6 147.5 -179.9 -150.0 20.7 107.4 0 0.0 0 0.0 0 0.0 0 0.0 9 31
102 102 THR T + 0 0 -84.1 -78.3 -179.9 168.6 23.3 19.4 95 -0.8 0 0.0 0 0.0 0 0.0 12 32
103 103 PHE F + 0 0 63.4 107.5 -179.9 87.1 35.3 31.0 0 0.0 0 0.0 0 0.0 0 0.0 8 41
104 104 GLY G + 0 0 170.1 -149.2 -179.9 120.3 24.6 161.6 0 0.0 93 -1.0 0 0.0 0 0.0 8 37
105 105 GLY G - 0 0 88.2 -172.1 180.0 -138.1 41.5 112.2 0 0.0 0 0.0 0 0.0 0 0.0 10 42
106 106 GLY G - 0 0 170.5 88.9 179.7 -176.5 16.1 100.0 0 0.0 108 -0.6 0 0.0 0 0.0 10 41
107 107 THR T E E BF - 91 0 -100.2 118.2 -179.8 -131.4 28.0 149.6 91 -2.0 91 -2.2 0 0.0 0 0.0 14 43
108 108 LYS K E E BFa + 90 10 -71.0 126.8 179.8 170.2 31.2 120.3 9 -2.6 11 -2.3 106 -0.6 0 0.0 10 40
109 109 LEU L E E BF + 89 0 -137.7 79.5 -179.9 146.7 14.9 132.3 89 -2.7 89 -2.4 0 0.0 0 0.0 13 45
110 110 GLU E - 0 0 -114.0 60.2 179.8 -88.3 65.6 116.7 0 0.0 0 0.0 0 0.0 0 0.0 10 36
111 111 ILE I - 0 0 60.6 174.8 180.0 -54.4 65.3 82.2 0 0.0 0 0.0 0 0.0 0 0.0 11 31
112 112 LYS K 0 0 -88.3 145.4 180.0 999.9 999.9 129.6 13 -0.8 0 0.0 0 0.0 0 0.0 8 26
113 113 ARG R 0 0 -118.0 999.9 999.9 999.9 999.9 54.0 0 0.0 0 0.0 0 0.0 0 0.0 4 14
1maj-.pdb
1MAJ IMMUNOGLOBULIN MURINE ANTIBODY 26-10 VL DOMAIN (NMR, 15 ENERGY MI MOUSE (MUS MUSCULUS) RECOMBINANT FORM EXPRESSED
author author
Kabs/Sand EEEE SB TTS EEEEEEETT SB TTS B EEEEEE TT EE BSSSS B TT S EEEEE SSEEEEEESS TTT EEEEEEE SSSS Kabs/Sand
chirality -----+-+--+--++---------+--+--+-+--+----+---+----++-+--+---++--+++-++--+++---------++++--+----++-+- chirality
bends S SSS SS S SSS SS SSSS SS S SS SS SSS S SSSS bends
turns TTTT TTTT TTTT TTTT TTTT TTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< 3-turns
bridge-2 BBBBBB DD EEEEE FFF bridge-2
bridge-1 AAAA a AAAA B B CCCCCC DD C C EEEEE BBBBBB CCCCCC bridge-1
sheets AAAA AAAAAAA BBBBBB BB AAAAA AAAAAA BBBBBBB sheets
4-turns >444< 4-turns
summary eEEEE SB tTTt EEEEEEEeTtSBtTTt BeEEEEEEtTTt EEeBSSSS BtTTt SeEEEEEeSeEEEEEEeS tTTTtEEEEEEEeSSSS summary
sequence DVVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLNWYLQKAGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGIYFCSQTTHVP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE Kabs/Sand
chirality -+++---++-- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 a bridge-2
bridge-1 FFF bridge-1
sheets BBB sheets
4-turns 4-turns
summary EEE summary
sequence PTFGGGTKLEIKR sequence
110