Secondary structure calculation program - copyright by David Keith Smith, 1989
1ag4-.pdb
1AG4 STRUCTURAL PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 103
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 MET M 0 0 999.9 -155.1 -180.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 18
2 2 SER S - 0 0 -161.1 170.7 179.9 -90.2 999.9 168.0 0 0.0 0 0.0 0 0.0 0 0.0 5 25
3 3 VAL V - 0 0 -85.7 165.2 -179.9 -126.1 35.2 115.5 0 0.0 5 -0.6 0 0.0 0 0.0 9 39
4 4 CYS C E E AA - 30 0 -116.7 115.9 179.9 -144.1 17.8 158.2 30 -1.2 30 -2.2 0 0.0 0 0.0 7 32
5 5 LYS K E E AA + 29 0 -72.9 154.5 -179.6 62.4 67.9 112.3 3 -0.6 0 0.0 0 0.0 0 0.0 7 35
6 6 GLY G e - 0 0 95.6 100.2 -179.6 -147.1 68.2 45.7 28 -2.1 0 0.0 0 0.0 0 0.0 8 29
7 7 VAL V - 0 0 -92.5 173.0 179.9 -137.4 7.8 114.8 0 0.0 0 0.0 0 0.0 0 0.0 10 32
8 8 SER S - 0 0 -111.2 -156.2 -180.0 -61.8 47.3 102.9 0 0.0 0 0.0 0 0.0 0 0.0 6 26
9 9 GLY G S S S- 0 0 -56.1 -68.5 180.0 -17.6 112.3 7.1 0 0.0 0 0.0 0 0.0 0 0.0 4 26
10 10 ASN N - 0 0 -145.3 139.5 180.0 -121.9 66.3 175.7 0 0.0 0 0.0 0 0.0 0 0.0 7 31
11 11 PRO P + 0 0 -78.5 141.1 179.7 164.0 39.1 122.0 0 0.0 0 0.0 0 0.0 0 0.0 15 44
12 12 ALA A + 0 0 -148.5 173.3 179.6 37.0 42.5 157.7 0 0.0 0 0.0 0 0.0 0 0.0 12 36
13 13 LYS K S S S- 0 0 43.4 91.7 179.0 -24.5 137.8 24.4 55 -0.9 0 0.0 0 0.0 0 0.0 11 34
14 14 GLY G S S S+ 0 0 47.0 34.1 179.4 134.5 111.8 32.7 0 0.0 0 0.0 0 0.0 0 0.0 15 40
15 15 GLU E e - 0 0 -116.6 137.6 -179.9 -177.1 32.9 158.0 0 0.0 54 -1.8 0 0.0 0 0.0 15 48
16 16 VAL V E E ABC - 31 53 -134.1 133.2 179.9 -152.4 14.4 172.9 31 -2.1 31 -2.4 0 0.0 18 -0.7 15 58
17 17 PHE F E E ABC - 30 52 -107.2 111.8 179.7 -159.4 14.9 151.7 52 -2.3 52 -1.8 0 0.0 0 0.0 14 61
18 18 LEU L E E ABC - 29 51 -83.0 163.9 -179.7 -157.9 2.1 114.4 29 -1.7 29 -1.6 16 -0.7 0 0.0 13 66
19 19 TYR Y E E ABC - 28 50 -147.5 112.8 179.4 -119.6 21.0 151.0 50 -1.4 50 -1.7 0 0.0 49 -1.0 17 50
20 20 LYS K S e S+ 0 0 -46.3 141.8 -179.6 7.0 88.9 97.7 27 -2.0 0 0.0 0 0.0 0 0.0 15 45
21 21 HIS H S S S- 0 0 64.1 166.4 -179.4 -69.3 106.2 81.9 0 0.0 50 -2.0 0 0.0 49 -0.5 13 34
22 22 VAL V S t > TS+ 0 0 -82.6 -177.8 179.6 37.3 112.8 100.5 0 0.0 25 -1.6 0 0.0 0 0.0 14 35
23 23 ASN N T T 3 TS- 0 0 40.8 51.8 179.1 -71.5 129.5 26.5 81 -0.5 0 0.0 0 0.0 0 0.0 9 28
24 24 PHE F T T 3 TS+ 0 0 35.6 49.3 180.0 151.7 90.1 29.8 0 0.0 26 -0.7 0 0.0 0 0.0 12 36
25 25 GLN Q t < T + 0 0 -108.0 71.9 179.9 24.5 52.2 124.8 22 -1.6 0 0.0 0 0.0 0 0.0 9 27
26 26 GLY G S S S- 0 0 161.3 -179.3 180.0 -29.5 105.4 161.8 24 -0.7 0 0.0 0 0.0 0 0.0 7 30
27 27 ASP D e - 0 0 -52.4 163.0 -179.8 -131.2 61.6 92.9 0 0.0 20 -2.0 0 0.0 0 0.0 8 36
28 28 SER S E E A B - 0 19 -124.0 139.5 179.9 -158.3 15.2 164.0 0 0.0 6 -2.1 0 0.0 0 0.0 12 43
29 29 TRP W E E AAB - 5 18 -115.4 149.7 -179.8 -146.6 6.9 150.1 18 -1.6 18 -1.7 0 0.0 31 -0.5 12 54
30 30 LYS K E E AAB + 4 17 -118.7 118.7 179.7 173.4 19.3 160.3 4 -2.2 4 -1.2 0 0.0 0 0.0 15 49
31 31 VAL V E E A B + 0 16 -126.5 115.9 179.8 170.2 11.5 161.6 16 -2.4 16 -2.1 29 -0.5 0 0.0 13 53
32 32 THR T S S S+ 0 0 -114.1 40.0 179.9 28.6 74.1 99.0 0 0.0 0 0.0 0 0.0 0 0.0 9 44
33 33 GLY G S e S- 0 0 -154.7 -112.3 180.0 -41.8 109.2 104.1 0 0.0 97 -2.2 0 0.0 0 0.0 9 38
34 34 ASN N E E BD + 96 0 -138.7 140.6 -179.8 177.3 42.1 176.5 0 0.0 0 0.0 0 0.0 0 0.0 8 39
35 35 VAL V E E BD + 95 0 -146.9 100.2 179.6 173.8 6.4 140.6 95 -2.1 95 -2.2 0 0.0 0 0.0 11 49
36 36 TYR Y E E BD + 94 0 -105.7 150.9 -179.8 10.0 64.1 141.6 0 0.0 0 0.0 0 0.0 0 0.0 10 45
37 37 ASP D e - 0 0 48.5 96.9 -179.6 -165.1 65.0 26.5 93 -0.7 0 0.0 0 0.0 0 0.0 9 39
38 38 PHE F + 0 0 -106.6 46.6 179.9 114.2 52.1 103.9 0 0.0 0 0.0 0 0.0 0 0.0 11 41
39 39 ARG R S S S+ 0 0 -82.7 -41.2 180.0 31.9 85.0 26.0 0 0.0 0 0.0 0 0.0 0 0.0 7 27
40 40 SER S S S S+ 0 0 -112.0 59.2 -179.9 116.8 80.7 115.2 0 0.0 0 0.0 0 0.0 0 0.0 8 23
41 41 VAL V S S S- 0 0 -105.5 8.3 180.0 -108.0 85.3 71.4 0 0.0 0 0.0 0 0.0 0 0.0 9 32
42 42 SER S S S S+ 0 0 65.4 79.3 179.8 6.4 98.3 10.3 0 0.0 0 0.0 0 0.0 0 0.0 5 26
43 43 GLY G S S S+ 0 0 82.3 75.0 179.8 70.4 116.2 17.9 0 0.0 0 0.0 0 0.0 0 0.0 6 30
44 44 LEU L t > T + 0 0 178.6 -45.6 -179.8 115.4 52.8 84.5 0 0.0 47 -0.7 0 0.0 0 0.0 11 43
45 45 ASN N T T 3 TS+ 0 0 -46.5 131.4 179.3 3.5 97.8 100.3 0 0.0 47 -1.2 0 0.0 0 0.0 11 37
46 46 ASP D T T 3 TS+ 0 0 82.6 -45.4 -179.3 98.4 109.2 98.7 0 0.0 48 -1.7 0 0.0 91 -0.5 9 40
47 47 VAL V t < T + 0 0 -78.4 89.0 179.6 112.1 51.5 123.0 45 -1.2 0 0.0 44 -0.7 0 0.0 11 46
48 48 VAL V + 0 0 -160.4 103.0 -179.3 111.7 23.0 135.9 46 -1.7 90 -1.0 0 0.0 0 0.0 16 58
49 49 SER S + 0 0 -139.3 -60.4 -179.2 47.9 67.1 60.3 19 -1.0 0 0.0 21 -0.5 0 0.0 19 48
50 50 SER S E E AC + 19 0 -95.0 130.2 179.8 169.6 63.8 141.9 21 -2.0 19 -1.4 19 -1.7 0 0.0 17 49
51 51 VAL V E E ACE - 18 80 -135.6 156.9 -179.9 -153.1 20.8 161.5 80 -1.3 80 -2.0 0 0.0 0 0.0 14 64
52 52 LYS K E E ACE - 17 79 -134.8 119.0 179.8 -154.3 8.1 162.8 17 -1.8 17 -2.3 0 0.0 0 0.0 13 56
53 53 VAL V E E ACE - 16 78 -90.6 145.6 -179.8 -119.9 22.6 131.9 78 -1.6 78 -1.6 0 0.0 0 0.0 17 55
54 54 GLY G e > T - 0 0 -78.7 167.6 180.0 -98.9 31.3 108.9 15 -1.8 57 -0.6 0 0.0 0 0.0 15 43
55 55 PRO P T T 3 TS+ 0 0 -77.0 174.0 -179.8 29.2 105.2 99.3 0 0.0 13 -0.9 0 0.0 0 0.0 12 32
56 56 ASN N T e 3 TS+ 0 0 43.6 26.9 -179.6 103.8 109.3 35.2 0 0.0 100 -0.6 0 0.0 0 0.0 11 28
57 57 THR T E E BF < T - 99 0 -131.0 169.3 179.6 -143.3 65.2 147.9 54 -0.6 76 -0.8 0 0.0 0 0.0 17 38
58 58 LYS K E E BFG - 98 75 -138.2 99.4 -179.3 -169.3 14.8 146.2 98 -1.2 98 -1.9 0 0.0 0 0.0 16 41
59 59 ALA A E E BFG - 97 74 -91.8 129.1 179.8 -165.3 3.4 139.2 74 -2.1 74 -1.2 0 0.0 61 -0.6 16 49
60 60 PHE F E E BFG - 96 73 -116.1 115.3 179.8 -166.1 3.1 158.0 96 -1.9 96 -1.8 0 0.0 0 0.0 12 51
61 61 ILE I E E BFG - 95 72 -99.3 144.7 -179.6 -150.0 8.7 139.6 72 -0.8 72 -1.8 59 -0.6 63 -0.6 11 61
62 62 PHE F E E BF - 94 0 -116.7 102.3 179.6 -133.4 16.8 150.0 94 -2.1 94 -0.6 0 0.0 0 0.0 13 39
63 63 LYS K E E BF S+ 93 0 -48.9 141.1 -179.6 12.7 79.3 100.1 61 -0.6 70 -1.8 0 0.0 0 0.0 14 38
64 64 ASP D S e S- 0 0 72.3 166.1 -179.9 -23.9 126.7 85.5 92 -0.6 0 0.0 0 0.0 0 0.0 12 35
65 65 ASP D S t > TS- 0 0 -43.1 142.1 -179.9 -113.3 70.8 94.8 0 0.0 68 -1.3 0 0.0 0 0.0 11 32
66 66 ARG R T T 3 TS+ 0 0 -54.7 -18.4 -179.7 64.4 118.1 40.7 0 0.0 0 0.0 0 0.0 0 0.0 11 30
67 67 PHE F T T 3 TS+ 0 0 -74.0 -38.1 -179.8 3.5 119.0 26.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
68 68 ASN N S t < TS+ 0 0 -140.0 171.8 180.0 61.5 97.5 152.9 65 -1.3 70 -0.5 0 0.0 0 0.0 7 18
69 69 GLY G S S S- 0 0 115.5 -122.8 179.9 -47.1 89.9 159.7 0 0.0 0 0.0 0 0.0 0 0.0 9 22
70 70 ASN N - 0 0 -147.0 164.8 -179.7 -139.2 42.1 163.6 63 -1.8 0 0.0 68 -0.5 0 0.0 7 25
71 71 PHE F - 0 0 -129.2 149.3 179.5 -177.5 15.2 162.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
72 72 ILE I E E BG - 61 0 -144.9 145.9 -179.5 -137.8 17.3 177.6 61 -1.8 61 -0.8 0 0.0 0 0.0 7 34
73 73 ARG R E E BG - 60 0 -106.5 143.4 179.6 -168.4 10.9 146.4 0 0.0 0 0.0 0 0.0 0 0.0 8 37
74 74 LEU L E E BG - 59 0 -131.6 96.6 -179.4 -162.4 10.2 146.7 59 -1.2 59 -2.1 0 0.0 0 0.0 9 39
75 75 GLU E E E BG + 58 0 -71.7 167.9 179.9 8.5 59.2 103.1 0 0.0 0 0.0 0 0.0 0 0.0 11 34
76 76 GLU E S e S- 0 0 47.6 180.0 -179.6 -43.0 113.3 79.4 57 -0.8 0 0.0 0 0.0 0 0.0 10 33
77 77 SER S - 0 0 -62.9 -173.2 -180.0 -179.0 65.6 84.5 0 0.0 0 0.0 0 0.0 0 0.0 13 37
78 78 SER S E E AE - 53 0 -179.9 161.6 -179.8 -133.5 26.4 161.9 53 -1.6 53 -1.6 0 0.0 0 0.0 10 42
79 79 GLN Q E E AE + 52 0 -135.2 94.6 179.7 177.3 17.8 141.8 0 0.0 81 -1.3 0 0.0 0 0.0 8 41
80 80 VAL V E E AE + 51 0 -94.7 71.3 -179.6 162.2 12.8 122.6 51 -2.0 51 -1.3 0 0.0 0 0.0 9 50
81 81 THR T S S S+ 0 0 -59.0 -34.0 -179.5 32.1 70.8 30.1 79 -1.3 23 -0.5 0 0.0 0 0.0 11 36
82 82 ASP D + 0 0 -127.7 141.0 179.6 176.2 53.1 166.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35
83 83 LEU L h > T + 0 0 -126.4 21.3 -179.8 114.1 48.7 84.1 0 0.0 87 -2.2 0 0.0 0 0.0 14 42
84 84 THR T H H > TS+ 0 0 -60.0 -44.2 -180.0 51.6 79.4 20.1 0 0.0 88 -2.2 0 0.0 0 0.0 9 27
85 85 THR T H H 4 TS+ 0 0 -61.9 -32.2 -179.7 52.9 108.7 30.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
86 86 ARG R H H 4 TS- 0 0 -71.0 -42.1 179.9 -45.0 143.4 22.0 0 0.0 0 0.0 0 0.0 0 0.0 8 34
87 87 ASN N H H < TS- 0 0 172.2 66.1 179.6 -52.8 98.6 88.7 83 -2.2 0 0.0 0 0.0 0 0.0 9 34
88 88 LEU L S h < TS- 0 0 57.7 116.1 179.8 -88.0 76.1 39.1 84 -2.2 0 0.0 0 0.0 0 0.0 9 28
89 89 ASN N S S S+ 0 0 -45.9 162.3 179.9 36.2 102.7 89.0 0 0.0 0 0.0 0 0.0 0 0.0 14 34
90 90 ASP D S S S+ 0 0 61.6 134.6 179.6 50.8 104.1 55.2 48 -1.0 0 0.0 0 0.0 0 0.0 12 44
91 91 ALA A + 0 0 75.9 35.8 179.6 168.6 66.6 29.0 46 -0.5 0 0.0 0 0.0 0 0.0 10 45
92 92 ILE I e - 0 0 -45.5 -90.9 179.5 -128.3 35.1 25.1 0 0.0 64 -0.6 0 0.0 0 0.0 14 54
93 93 SER S E E B F - 0 63 174.7 -83.3 -179.7 -8.8 57.2 109.0 0 0.0 37 -0.7 0 0.0 0 0.0 13 50
94 94 SER S E E BDF - 36 62 -143.2 145.7 179.8 -163.4 49.5 177.3 62 -0.6 62 -2.1 0 0.0 0 0.0 14 57
95 95 ILE I E E BDF - 35 61 -132.5 134.2 -180.0 -167.7 4.9 172.3 35 -2.2 35 -2.1 0 0.0 0 0.0 11 68
96 96 ILE I E E BDF - 34 60 -120.5 146.8 179.9 -148.1 10.3 156.8 60 -1.8 60 -1.9 0 0.0 98 -0.5 11 53
97 97 VAL V E E B F + 0 59 -116.9 118.9 -179.9 159.2 26.7 159.7 33 -2.2 0 0.0 0 0.0 0 0.0 15 46
98 98 ALA A E E B F - 0 58 -140.5 129.8 180.0 -135.3 30.6 170.1 58 -1.9 58 -1.2 96 -0.5 0 0.0 11 40
99 99 THR T E E B F - 0 57 -75.7 168.5 -179.9 -89.9 38.7 105.7 0 0.0 0 0.0 0 0.0 0 0.0 10 33
100 100 PHE F e + 0 0 -80.5 141.4 180.0 157.7 57.0 125.3 56 -0.6 0 0.0 0 0.0 0 0.0 8 25
101 101 GLU E - 0 0 -158.9 155.8 -180.0 -68.7 49.8 173.4 0 0.0 0 0.0 0 0.0 0 0.0 4 17
102 102 SER S 0 0 -44.5 145.2 -180.0 999.9 999.9 94.8 0 0.0 0 0.0 0 0.0 0 0.0 3 9
103 103 ALA A 0 0 -52.8 999.9 999.9 999.9 999.9 13.7 0 0.0 0 0.0 0 0.0 0 0.0 2 8
1ag4-.pdb
1AG4 STRUCTURAL PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EE S SS EEEESSSTT S EEEESSEEE SSSSS TT EEEE TTEEEEEEESSTTSS EEEES EEES HHHHSSS EEEEEEE Kabs/Sand
chirality ---+-----++-+-----+-+-++----+++-+++-+++-+++++++++----++------+--+++------+---+++++++---+++-----+--+ chirality
bends S SS SSSSS S SS SSSSS SS SS SSSSSSS S S SSSSSSS bends
turns TTTT TTTT TTTT TTTT TTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 CCCC BBBB EEE GGGG FFFFFFF bridge-2
bridge-1 AA BBBB AA DDD CCCC FFFFFFF GGGG EEE DDD bridge-1
sheets AA AAAA AAAA BBB AAAA BBBBBBB BBBB AAA BBBBBBB sheets
4-turns >>44<< 4-turns
summary EEe S SSeEEEEeStTTtSeEEEESeEEEe SSSSStTTt EEEEeTeEEEEEEEetTTtS EEEEe EEES hHHHHhSS eEEEEEEEe summary
sequence MSVCKGVSGNPAKGEVFLYKHVNFQGDSWKVTGNVYDFRSVSGLNDVVSSVKVGPNTKAFIFKDDRFNGNFIRLEESSQVTDLTTRNLNDAISSIIVATF sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand Kabs/Sand
chirality - chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary summary
sequence ESA sequence