Secondary structure calculation program - copyright by David Keith Smith, 1989
1ghhA.pdb
1GHH PROTEIN BINDING MOL_ID: 1; MOL_ID: 1;
Sequence length - 81
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 MET M e 0 0 999.9 141.8 178.6 999.9 999.9 999.9 0 0.0 39 -1.0 0 0.0 0 0.0 10 33
2 A 2 ARG R E E AaB - 39 53 -121.8 131.0 -178.4 -165.3 999.9 165.8 53 -2.3 53 -2.3 0 0.0 0 0.0 10 32
3 A 3 ILE I E E AaB - 40 52 -119.7 125.2 -179.7 -173.7 4.6 165.1 39 -2.7 41 -1.5 0 0.0 0 0.0 12 43
4 A 4 GLU E E E AaB - 41 51 -123.9 129.3 -178.9 -169.2 2.1 166.3 51 -2.5 51 -2.5 0 0.0 0 0.0 11 38
5 A 5 VAL V E E AaB - 42 50 -119.9 131.6 179.7 -166.5 1.5 163.6 41 -2.9 43 -1.5 0 0.0 0 0.0 12 44
6 A 6 THR T E E AaB - 43 49 -120.0 134.1 179.9 -163.0 2.3 163.2 49 -2.7 49 -1.4 0 0.0 0 0.0 12 33
7 A 7 ILE I E E Aa - 44 0 -117.2 132.8 -179.9 -110.4 28.3 161.6 43 -2.1 45 -2.0 0 0.0 0 0.0 13 31
8 A 8 ALA A E E Aa > T - 45 0 -65.1 131.1 -179.1 -136.9 17.8 113.8 0 0.0 11 -2.3 0 0.0 0 0.0 11 20
9 A 9 LYS K T e 3 TS+ 0 0 -59.3 -24.5 178.9 77.1 100.1 42.0 45 -1.5 0 0.0 0 0.0 0 0.0 9 20
10 A 10 THR T T T 3 TS+ 0 0 -62.3 -11.1 179.7 57.2 93.7 50.3 0 0.0 0 0.0 0 0.0 0 0.0 4 15
11 A 11 SER S S t < TS- 0 0 -122.8 80.2 -179.7 -168.2 80.4 136.1 8 -2.3 0 0.0 0 0.0 0 0.0 6 21
12 A 12 PRO P - 0 0 -72.6 133.5 178.4 -154.8 5.1 119.7 0 0.0 0 0.0 0 0.0 0 0.0 6 22
13 A 13 LEU L - 0 0 -105.5 148.3 -177.9 -80.2 37.1 141.4 0 0.0 0 0.0 0 0.0 0 0.0 7 27
14 A 14 PRO P t > T - 0 0 -48.2 150.3 -178.8 -88.9 56.3 92.5 0 0.0 16 -4.6 0 0.0 17 -2.5 6 23
15 A 15 ALA A T T 3 TS+ 0 0 -56.9 48.8 179.9 31.8 126.0 96.8 0 0.0 0 0.0 0 0.0 0 0.0 5 19
16 A 16 GLY G T h > 3 TS+ 0 0 -176.0 -18.4 -177.1 88.0 92.5 73.5 14 -4.6 20 -1.7 0 0.0 0 0.0 8 22
17 A 17 ALA A H H > < TS+ 0 0 -68.2 -39.2 -179.7 55.9 84.4 30.8 14 -2.5 21 -3.2 0 0.0 0 0.0 9 32
18 A 18 ILE I H H > TS+ 0 0 -60.0 -49.6 178.9 44.8 111.1 15.9 0 0.0 22 -2.7 0 0.0 0 0.0 11 37
19 A 19 ASP D H H > TS+ 0 0 -60.5 -39.0 -179.9 50.0 114.6 27.1 0 0.0 23 -2.0 0 0.0 0 0.0 8 31
20 A 20 ALA A H H X TS+ 0 0 -66.1 -40.9 179.8 50.0 110.3 24.2 16 -1.7 24 -2.5 0 0.0 0 0.0 9 34
21 A 21 LEU L H H X TS+ 0 0 -61.4 -48.7 179.8 49.5 109.9 21.2 17 -3.2 25 -2.8 0 0.0 0 0.0 9 43
22 A 22 ALA A H H X TS+ 0 0 -60.1 -40.0 178.9 49.3 112.3 27.0 18 -2.7 26 -2.2 0 0.0 0 0.0 11 41
23 A 23 GLY G H H X TS+ 0 0 -67.1 -43.9 -179.8 46.1 112.5 23.4 19 -2.0 27 -1.9 0 0.0 0 0.0 8 33
24 A 24 GLU E H H X TS+ 0 0 -66.3 -41.3 -179.9 50.0 113.2 23.4 20 -2.5 28 -1.9 0 0.0 0 0.0 10 40
25 A 25 LEU L H H X TS+ 0 0 -63.0 -42.7 -179.4 52.8 108.2 24.2 21 -2.8 29 -2.3 0 0.0 0 0.0 11 48
26 A 26 SER S H H X TS+ 0 0 -60.0 -45.7 -179.6 50.0 107.9 22.5 22 -2.2 30 -2.6 0 0.0 0 0.0 11 38
27 A 27 ARG R H H X TS+ 0 0 -60.1 -41.1 179.7 49.9 111.3 24.2 23 -1.9 31 -1.9 0 0.0 0 0.0 8 31
28 A 28 ARG R H H X TS+ 0 0 -63.5 -40.0 -179.6 50.0 110.8 27.4 24 -1.9 32 -1.9 0 0.0 0 0.0 9 41
29 A 29 ILE I H H X TS+ 0 0 -65.7 -45.9 179.7 50.7 108.6 22.5 25 -2.3 33 -3.0 0 0.0 0 0.0 10 42
30 A 30 GLN Q H H < TS+ 0 0 -60.8 -40.5 -179.9 49.3 110.8 26.4 26 -2.6 0 0.0 0 0.0 0 0.0 11 28
31 A 31 TYR Y H H < TS+ 0 0 -66.2 -40.1 -179.5 43.4 115.6 25.1 27 -1.9 0 0.0 0 0.0 0 0.0 7 25
32 A 32 ALA A H H < TS+ 0 0 -71.7 -36.8 -178.7 38.1 122.9 31.5 28 -1.9 0 0.0 0 0.0 0 0.0 6 33
33 A 33 PHE F h < T + 0 0 -119.3 86.5 -179.6 161.5 62.1 142.0 29 -3.0 0 0.0 0 0.0 0 0.0 9 31
34 A 34 PRO P S S S+ 0 0 -72.5 -31.1 -176.8 45.2 79.3 38.6 0 0.0 0 0.0 0 0.0 0 0.0 7 16
35 A 35 ASP D S S S+ 0 0 -92.7 -8.7 -178.0 63.8 106.6 59.5 0 0.0 0 0.0 0 0.0 0 0.0 4 17
36 A 36 ASN N S S S- 0 0 -124.3 130.1 177.8 -119.8 82.1 166.3 0 0.0 0 0.0 0 0.0 0 0.0 7 25
37 A 37 GLU E - 0 0 -63.2 123.5 178.0 -159.9 30.9 116.1 0 0.0 39 -0.5 0 0.0 0 0.0 9 25
38 A 38 GLY G - 0 0 -109.6 124.4 179.0 -170.8 8.3 157.3 0 0.0 0 0.0 0 0.0 0 0.0 11 36
39 A 39 HIS H E E Aa - 2 0 -115.9 124.2 -177.6 -166.1 6.0 162.9 1 -1.0 3 -2.7 37 -0.5 0 0.0 9 36
40 A 40 VAL V E E Aa - 3 0 -114.9 130.0 178.5 -178.3 6.5 159.6 0 0.0 0 0.0 0 0.0 0 0.0 11 43
41 A 41 SER S E E Aa - 4 0 -125.7 141.0 179.1 -166.3 6.3 165.2 3 -1.5 5 -2.9 0 0.0 0 0.0 8 36
42 A 42 VAL V E E Aa + 5 0 -129.5 128.2 -179.2 153.4 19.4 172.6 0 0.0 0 0.0 0 0.0 0 0.0 12 39
43 A 43 ARG R E E Aa - 6 0 -149.5 159.6 178.9 -99.0 44.3 169.2 5 -1.5 7 -2.1 0 0.0 0 0.0 8 34
44 A 44 TYR Y E E Aa + 7 0 -83.1 137.2 179.7 168.2 45.5 129.3 0 0.0 0 0.0 0 0.0 0 0.0 8 29
45 A 45 ALA A E E Aa - 8 0 -140.5 168.2 -179.8 -98.9 52.1 152.9 7 -2.0 9 -1.5 0 0.0 0 0.0 9 21
46 A 46 ALA A S S S+ 0 0 -60.7 -27.7 -178.2 24.8 108.7 36.7 0 0.0 0 0.0 0 0.0 0 0.0 7 16
47 A 47 ALA A S S S- 0 0 -140.2 152.3 176.8 -103.8 86.5 171.3 0 0.0 0 0.0 0 0.0 0 0.0 8 18
48 A 48 ASN N + 0 0 -71.5 126.8 179.5 158.8 53.4 123.6 0 0.0 0 0.0 0 0.0 0 0.0 9 24
49 A 49 ASN N E E AB - 6 0 -151.3 149.9 178.2 -152.4 32.6 174.8 6 -1.4 6 -2.7 0 0.0 0 0.0 7 26
50 A 50 LEU L E E AB - 5 0 -125.1 122.1 179.5 -175.9 16.8 171.4 0 0.0 0 0.0 0 0.0 0 0.0 8 37
51 A 51 SER S E E AB - 4 0 -123.0 129.8 178.6 -173.1 4.3 167.6 4 -2.5 4 -2.5 0 0.0 0 0.0 7 32
52 A 52 VAL V E E AB - 3 0 -123.0 125.8 179.9 -171.7 3.4 168.4 0 0.0 0 0.0 0 0.0 0 0.0 10 36
53 A 53 ILE I E E AB + 2 0 -120.3 130.0 178.7 18.2 68.5 164.9 2 -2.3 2 -2.3 0 0.0 0 0.0 7 26
54 A 54 GLY G S S S+ 0 0 92.1 16.3 -179.0 113.2 98.6 50.2 0 0.0 0 0.0 0 0.0 0 0.0 6 24
55 A 55 ALA A - 0 0 -122.9 162.0 177.7 -119.2 62.0 147.5 0 0.0 0 0.0 0 0.0 0 0.0 8 27
56 A 56 THR T h > T - 0 0 -91.8 159.3 -177.5 -107.3 34.0 119.0 0 0.0 60 -2.5 0 0.0 0 0.0 6 20
57 A 57 LYS K H H > TS+ 0 0 -57.6 -40.0 179.3 50.2 120.1 29.0 0 0.0 61 -2.2 0 0.0 0 0.0 6 17
58 A 58 GLU E H H > TS+ 0 0 -66.8 -38.8 178.9 50.0 110.3 25.6 0 0.0 62 -2.3 0 0.0 0 0.0 6 17
59 A 59 ASP D H H > TS+ 0 0 -62.9 -43.7 -179.8 51.6 110.2 22.5 0 0.0 63 -2.8 0 0.0 0 0.0 8 31
60 A 60 LYS K H H X TS+ 0 0 -62.2 -41.0 178.4 50.0 108.2 26.5 56 -2.5 64 -2.7 0 0.0 0 0.0 10 32
61 A 61 GLN Q H H X TS+ 0 0 -64.0 -43.3 -179.7 49.7 111.3 20.6 57 -2.2 65 -2.6 0 0.0 0 0.0 8 23
62 A 62 ARG R H H X TS+ 0 0 -60.0 -44.7 179.3 50.4 110.5 20.9 58 -2.3 66 -3.0 0 0.0 0 0.0 8 29
63 A 63 ILE I H H X TS+ 0 0 -60.4 -43.8 177.9 50.3 109.0 21.6 59 -2.8 67 -2.9 0 0.0 0 0.0 9 44
64 A 64 SER S H H X TS+ 0 0 -60.0 -41.0 179.7 50.0 111.5 22.0 60 -2.7 68 -2.5 0 0.0 0 0.0 8 35
65 A 65 GLU E H H X TS+ 0 0 -62.1 -43.0 179.6 50.2 110.0 22.3 61 -2.6 69 -3.0 0 0.0 0 0.0 8 24
66 A 66 ILE I H H X TS+ 0 0 -60.0 -45.4 179.5 50.0 109.9 21.7 62 -3.0 70 -3.1 0 0.0 0 0.0 9 36
67 A 67 LEU L H H X TS+ 0 0 -60.0 -42.7 178.4 50.0 111.2 22.6 63 -2.9 71 -2.4 0 0.0 0 0.0 9 44
68 A 68 GLN Q H H X TS+ 0 0 -60.0 -51.1 -178.1 44.3 113.7 18.7 64 -2.5 72 -2.2 0 0.0 0 0.0 8 24
69 A 69 GLU E H H X TS+ 0 0 -63.1 -44.6 179.8 47.2 114.7 23.5 65 -3.0 73 -1.1 0 0.0 0 0.0 8 25
70 A 70 THR T H H < > TS+ 0 0 -60.0 -46.9 -179.2 49.9 113.4 19.8 66 -3.1 73 -0.8 0 0.0 0 0.0 10 33
71 A 71 TRP W H H < > TS+ 0 0 -59.4 -40.2 -179.8 50.0 110.3 29.9 67 -2.4 74 -1.0 0 0.0 0 0.0 7 32
72 A 72 GLU E H H < 3 TS+ 0 0 -75.0 -16.6 -179.0 50.7 110.3 48.6 68 -2.2 0 0.0 0 0.0 0 0.0 6 19
73 A 73 SER S T h X X TS+ 0 0 -107.2 23.4 -176.6 124.4 72.2 87.8 69 -1.1 76 -1.7 70 -0.8 77 -1.4 8 19
74 A 74 ALA A H H > < T + 0 0 -53.5 -35.2 -178.7 62.9 63.2 38.2 71 -1.0 78 -1.9 0 0.0 0 0.0 8 27
75 A 75 ASP D H H 4 3 TS+ 0 0 -66.7 -20.0 -178.6 43.3 108.4 44.8 0 0.0 0 0.0 0 0.0 0 0.0 6 17
76 A 76 ASP D H H 4 < TS+ 0 0 -93.0 -46.6 -177.6 29.6 122.8 29.1 73 -1.7 0 0.0 0 0.0 0 0.0 6 16
77 A 77 TRP W H H < TS+ 0 0 -90.3 -20.1 179.4 85.7 102.4 44.0 73 -1.4 0 0.0 0 0.0 0 0.0 7 28
78 A 78 PHE F h < T - 0 0 -87.8 129.9 179.8 -174.3 56.5 134.0 74 -1.9 0 0.0 0 0.0 0 0.0 8 29
79 A 79 VAL V - 0 0 -120.9 139.0 179.8 -157.4 6.8 162.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
80 A 80 SER S 0 0 -121.5 140.1 -179.8 999.9 999.9 161.3 0 0.0 0 0.0 0 0.0 0 0.0 4 18
81 A 81 GLU E 0 0 -66.4 999.9 999.9 999.9 999.9 119.2 0 0.0 0 0.0 0 0.0 0 0.0 2 13
1ghhA.pdb
1GHH PROTEIN BINDING MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEETTS TTHHHHHHHHHHHHHHHH SSS EEEEEEESS EEEEES HHHHHHHHHHHHHHHHTHHHH Kabs/Sand
chirality -------++----+++++++++++++++++++++------+-+-+-+----++--+++++++++++++++++++++-- chirality
bends SSS SSSSSSSSSSSSSSSSSS SSS SS S SSSSSSSSSSSSSSSSS SSS bends
turns TTTT TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >>3X<3< 3-turns
bridge-2 BBBBB bridge-2
bridge-1 aaaaaaa aaaaaaa BBBBB bridge-1
sheets AAAAAAA AAAAAAA AAAAA sheets
4-turns >>>>XXXXXXXXXX<<<< >>>>XXXXXXXXXX<<44<< 4-turns
summary eEEEEEEEeTt tThHHHHHHHHHHHHHHHHhSSS EEEEEEESS EEEEES hHHHHHHHHHHHHHHHHhHHHHh summary
sequence MRIEVTIAKTSPLPAGAIDALAGELSRRIQYAFPDNEGHVSVRYAAANNLSVIGATKEDKQRISEILQETWESADDWFVSE sequence
10 20 30 40 50 60 70 80