Secondary structure calculation program - copyright by David Keith Smith, 1989
1k3sA.pdb
1K3S CHAPERONE MOL_ID: 1; MOL_ID: 1;
Sequence length - 106
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 2 GLU E 0 0 999.9 139.4 -179.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 18
2 A 3 SER S h > T - 0 0 -60.7 161.5 180.0 -112.6 999.9 98.6 0 0.0 6 -1.8 0 0.0 0 0.0 5 31
3 A 4 LEU L H H > TS+ 0 0 -64.2 -39.7 180.0 52.3 117.0 28.1 0 0.0 7 -1.6 0 0.0 0 0.0 12 35
4 A 5 LEU L H H > TS+ 0 0 -65.5 -37.7 179.3 51.4 107.9 28.4 0 0.0 8 -2.3 0 0.0 0 0.0 7 46
5 A 6 ASN N H H > TS+ 0 0 -66.1 -38.3 179.4 50.4 109.2 27.1 0 0.0 9 -2.1 0 0.0 0 0.0 8 35
6 A 7 ARG R H H X TS+ 0 0 -68.6 -30.7 178.6 52.1 109.0 35.0 2 -1.8 10 -2.2 0 0.0 0 0.0 10 29
7 A 8 LEU L H H X TS+ 0 0 -69.4 -45.0 179.0 52.0 107.6 21.5 3 -1.6 11 -1.8 0 0.0 0 0.0 11 42
8 A 9 TYR Y H H < >TS+ 0 0 -56.2 -42.8 179.8 48.9 110.3 24.8 4 -2.3 13 -1.7 0 0.0 0 0.0 10 36
9 A 10 ASP D H H < >5TS+ 0 0 -63.3 -44.1 -179.9 53.0 108.3 22.2 5 -2.1 12 -2.3 0 0.0 0 0.0 9 24
10 A 11 ALA A H H < 35TS+ 0 0 -60.7 -29.9 179.5 52.7 107.2 35.9 6 -2.2 0 0.0 0 0.0 0 0.0 8 24
11 A 12 LEU L T h < 35TS- 0 0 -88.1 10.3 179.8 -109.6 124.0 72.9 7 -1.8 0 0.0 0 0.0 0 0.0 6 30
12 A 13 GLY G T T <5TS+ 0 0 61.9 52.7 -179.4 141.6 70.9 18.3 9 -2.3 0 0.0 0 0.0 0 0.0 6 20
13 A 14 LEU L t TS- 24 0 -121.2 105.3 -179.8 -23.8 74.1 160.1 24 -2.7 24 -1.3 19 -0.6 0 0.0 8 31
22 A 27 ASP D T T 3 TS- 0 0 60.5 46.3 179.8 -50.5 125.7 23.9 20 -0.5 0 0.0 0 0.0 0 0.0 4 26
23 A 28 GLY G T T 3 TS+ 0 0 73.7 -2.8 179.2 123.8 114.4 63.3 0 0.0 0 0.0 0 0.0 0 0.0 5 25
24 A 29 ILE I E E AA < T - 21 0 -95.8 128.9 179.7 -140.0 56.4 144.1 21 -1.3 21 -2.7 0 0.0 0 0.0 12 35
25 A 30 GLN Q E E AA + 20 0 -88.2 135.5 178.9 179.4 23.0 134.6 0 0.0 0 0.0 0 0.0 0 0.0 11 39
26 A 31 VAL V E E AA + 19 0 -141.5 127.1 176.9 162.7 8.0 169.2 19 -2.7 19 -3.4 0 0.0 0 0.0 11 48
27 A 32 TYR Y - 0 0 -133.6 165.0 -177.2 -122.1 28.7 152.9 37 -2.4 0 0.0 0 0.0 0 0.0 9 47
28 A 33 PHE F - 0 0 -119.2 144.6 177.4 -167.9 15.0 152.3 0 0.0 0 0.0 0 0.0 0 0.0 8 46
29 A 34 ASN N E E BB - 36 0 -119.6 152.1 179.6 -156.6 16.1 153.0 36 -2.6 36 -2.9 0 0.0 0 0.0 7 40
30 A 35 GLU E E E BB + 35 0 -136.8 148.0 176.5 174.9 16.6 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
31 A 36 SER S e - 0 0 -133.0 174.5 -179.6 -84.4 54.1 141.6 34 -2.3 0 0.0 0 0.0 0 0.0 6 21
32 A 37 ASP D S S S+ 0 0 -50.0 -49.5 -177.7 16.6 125.4 25.3 0 0.0 0 0.0 0 0.0 0 0.0 5 17
33 A 38 HIS H S e S+ 0 0 -107.1 -2.4 -176.6 65.1 119.8 61.1 0 0.0 80 -2.6 0 0.0 0 0.0 8 20
34 A 39 THR T E E B C - 0 79 -136.4 141.0 176.5 -157.4 52.3 164.4 0 0.0 31 -2.3 0 0.0 36 -0.5 10 27
35 A 40 LEU L E E BBC 30 78 -105.1 126.7 -178.8 999.9 999.9 158.1 78 -2.9 78 -2.7 0 0.0 0 0.0 12 41
36!A 41 GLU E E E BB 29 0 -115.8 999.9 999.9 999.9 999.9 159.8 29 -2.9 29 -2.6 34 -0.5 0 0.0 10 51
37!A 43 CYS C 0 0 999.9 133.1 177.1 999.9 999.9 999.9 0 0.0 27 -2.4 0 0.0 0 0.0 11 53
38 A 44 CYS C E E CD - 74 0 -124.8 104.9 179.2 -153.7 999.9 156.9 74 -2.9 74 -2.3 0 0.0 40 -0.9 11 52
39 A 45 PRO P E E CD 73 0 -76.2 109.8 -177.0 999.9 999.9 132.6 0 0.0 0 0.0 0 0.0 0 0.0 10 48
40!A 46 PHE F e 0 0 -100.9 999.9 999.9 999.9 999.9 54.9 72 -1.3 0 0.0 38 -0.9 0 0.0 11 44
41!A 48 PRO P 0 0 999.9 150.8 -179.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 7 27
42 A 49 LEU L - 0 0 -66.0 118.8 179.7 -125.3 999.9 118.7 70 -2.2 0 0.0 0 0.0 0 0.0 8 30
43 A 50 PRO P - 0 0 -64.2 151.5 -179.8 -161.4 16.9 106.5 0 0.0 0 0.0 0 0.0 0 0.0 8 27
44 A 51 ASP D + 0 0 -119.8 18.8 179.9 95.2 58.8 82.5 0 0.0 0 0.0 0 0.0 0 0.0 6 20
45 A 52 ASP D S h > TS- 0 0 -114.3 146.7 -178.5 -125.7 74.7 151.6 0 0.0 49 -1.9 0 0.0 0 0.0 6 17
46 A 53 ILE I H H > TS+ 0 0 -53.5 -50.9 -176.4 47.5 103.3 27.8 0 0.0 50 -2.2 0 0.0 0 0.0 6 12
47 A 54 LEU L H H > TS+ 0 0 -66.9 -40.3 180.0 47.5 111.2 28.6 0 0.0 51 -2.0 0 0.0 0 0.0 6 14
48 A 55 THR T H H > TS+ 0 0 -67.8 -39.6 178.8 50.7 113.1 25.1 0 0.0 52 -2.0 0 0.0 0 0.0 9 23
49 A 56 LEU L H H X TS+ 0 0 -63.7 -43.0 179.2 47.3 110.8 24.3 45 -1.9 53 -1.5 0 0.0 0 0.0 10 28
50 A 57 GLN Q H H X TS+ 0 0 -65.9 -35.5 179.1 56.8 109.0 27.7 46 -2.2 54 -2.1 0 0.0 0 0.0 8 21
51 A 58 HIS H H H X TS+ 0 0 -60.8 -43.2 -179.4 47.5 106.9 25.5 47 -2.0 55 -2.3 0 0.0 0 0.0 8 26
52 A 59 PHE F H H X TS+ 0 0 -72.3 -25.8 176.7 54.4 108.5 37.4 48 -2.0 56 -1.4 0 0.0 0 0.0 9 38
53 A 60 LEU L H H X TS+ 0 0 -71.7 -38.7 178.2 47.1 110.4 25.8 49 -1.5 57 -0.7 0 0.0 0 0.0 9 29
54 A 61 ARG R H H X > TS+ 0 0 -66.5 -39.7 -179.6 57.6 106.6 25.3 50 -2.1 57 -1.1 0 0.0 58 -1.1 8 22
55 A 62 LEU L H H X 3 TS+ 0 0 -58.4 -35.3 179.0 64.8 96.4 29.8 51 -2.3 59 -4.0 0 0.0 0 0.0 9 30
56 A 63 ASN N H H < 3 TS+ 0 0 -55.1 -36.1 -179.7 54.6 98.2 33.0 52 -1.4 0 0.0 0 0.0 0 0.0 11 27
57 A 64 TYR Y H H < < TS+ 0 0 -67.6 -37.2 -178.3 27.1 121.7 29.5 54 -1.1 0 0.0 53 -0.7 0 0.0 6 18
58 A 65 THR T H H < TS+ 0 0 -98.8 -28.7 -179.0 93.2 99.7 39.8 54 -1.1 0 0.0 0 0.0 0 0.0 6 21
59 A 66 SER S S h < TS- 0 0 -69.8 149.4 179.8 -134.8 70.2 108.7 55 -4.0 0 0.0 0 0.0 0 0.0 7 31
60 A 67 ALA A S S S+ 0 0 -72.0 -28.9 179.6 56.4 90.2 38.4 0 0.0 0 0.0 0 0.0 0 0.0 6 32
61 A 68 VAL V S S S- 0 0 -109.8 148.2 180.0 -106.4 92.7 145.8 0 0.0 0 0.0 0 0.0 0 0.0 11 41
62 A 69 THR T E E CE - 75 0 -68.8 139.7 178.4 -155.3 28.6 114.0 75 -1.2 75 -2.5 0 0.0 0 0.0 9 41
63 A 70 ILE I E E CE + 74 0 -120.5 126.6 179.9 141.3 29.3 168.7 0 0.0 0 0.0 0 0.0 0 0.0 12 48
64 A 71 GLY G E E CE - 73 0 -144.2 -166.8 179.2 -96.1 46.9 137.7 73 -3.3 73 -3.7 0 0.0 0 0.0 8 44
65 A 72 ALA A E E CE - 72 0 -122.1 141.6 -179.7 -115.5 38.9 162.6 0 0.0 0 0.0 0 0.0 0 0.0 10 36
66 A 73 ASP D e > T - 0 0 -72.3 167.4 -177.7 -97.0 35.3 101.4 71 -1.9 69 -1.9 0 0.0 0 0.0 9 31
67 A 74 ALA A T T 3 TS+ 0 0 -55.5 -33.6 -179.2 51.4 122.3 37.7 0 0.0 0 0.0 0 0.0 0 0.0 5 22
68 A 75 ASP D T T 3 TS- 0 0 -88.0 6.0 179.8 -123.3 106.7 69.7 0 0.0 0 0.0 0 0.0 0 0.0 5 16
69 A 76 ASN N S t < TS+ 0 0 56.9 33.9 -178.9 117.7 79.9 33.6 66 -1.9 0 0.0 0 0.0 0 0.0 8 20
70 A 77 THR T + 0 0 -100.0 -35.1 -178.4 24.7 68.1 37.0 0 0.0 42 -2.2 0 0.0 0 0.0 9 21
71 A 78 ALA A e - 0 0 -137.2 156.4 174.3 -121.8 65.7 159.2 0 0.0 66 -1.9 0 0.0 0 0.0 12 32
72 A 79 LEU L E E C E - 0 65 -84.1 139.0 -178.4 -160.0 43.6 139.3 0 0.0 40 -1.3 0 0.0 0 0.0 14 42
73 A 80 VAL V E E CDE - 39 64 -130.8 142.6 176.0 -149.5 20.1 165.9 64 -3.7 64 -3.3 0 0.0 0 0.0 12 47
74 A 81 ALA A E E CDE + 38 63 -100.9 141.2 -179.8 178.0 33.8 148.2 38 -2.3 38 -2.9 0 0.0 0 0.0 13 58
75 A 82 LEU L E E C E - 0 62 -149.2 163.3 -179.2 -156.4 28.9 167.9 62 -2.5 62 -1.2 0 0.0 0 0.0 12 51
76 A 83 TYR Y - 0 0 -141.6 124.5 180.0 -147.7 15.3 170.2 0 0.0 0 0.0 0 0.0 0 0.0 9 49
77 A 84 ARG R - 0 0 -95.8 131.0 179.7 -178.2 17.3 144.5 0 0.0 0 0.0 0 0.0 0 0.0 7 42
78 A 85 LEU L E E BC - 35 0 -130.8 131.0 180.0 -106.7 33.4 174.6 35 -2.7 35 -2.9 0 0.0 0 0.0 9 38
79 A 86 PRO P E E BC > T - 34 0 -57.1 135.1 179.9 -131.3 20.6 107.2 0 0.0 82 -2.6 0 0.0 0 0.0 8 30
80 A 87 GLN Q T e 3 TS+ 0 0 -64.1 -5.2 179.6 63.7 109.5 55.7 33 -2.6 0 0.0 0 0.0 0 0.0 9 30
81 A 88 THR T T T 3 TS+ 0 0 -98.5 3.0 -179.6 116.9 79.9 69.2 0 0.0 0 0.0 0 0.0 0 0.0 6 26
82 A 89 SER S S t < TS- 0 0 -69.2 160.7 179.4 -101.2 71.6 103.3 79 -2.6 0 0.0 0 0.0 0 0.0 9 29
83 A 90 THR T h > T - 0 0 -81.6 156.2 -180.0 -112.5 28.1 117.5 0 0.0 87 -2.0 0 0.0 0 0.0 7 27
84 A 91 GLU E H H > TS+ 0 0 -53.4 -41.0 -179.5 53.5 119.4 27.7 0 0.0 88 -2.5 0 0.0 0 0.0 9 28
85 A 92 GLU E H H > TS+ 0 0 -62.8 -43.0 179.6 50.3 106.2 27.2 0 0.0 89 -3.1 0 0.0 0 0.0 6 29
86 A 93 GLU E H H > TS+ 0 0 -65.0 -33.3 178.7 52.5 110.4 31.3 0 0.0 90 -2.3 0 0.0 0 0.0 8 32
87 A 94 ALA A H H X TS+ 0 0 -65.4 -52.1 -179.5 42.0 113.5 15.0 83 -2.0 91 -2.6 0 0.0 0 0.0 12 42
88 A 95 LEU L H H X TS+ 0 0 -61.8 -49.0 179.9 44.4 118.1 21.6 84 -2.5 92 -2.4 0 0.0 0 0.0 10 39
89 A 96 THR T H H X TS+ 0 0 -63.1 -42.3 179.3 51.4 113.9 22.6 85 -3.1 93 -2.5 0 0.0 0 0.0 8 28
90 A 97 GLY G H H X TS+ 0 0 -58.9 -43.5 179.0 51.8 108.7 23.6 86 -2.3 94 -2.5 0 0.0 0 0.0 8 42
91 A 98 PHE F H H X TS+ 0 0 -57.5 -48.1 -179.6 48.2 110.5 22.1 87 -2.6 95 -2.6 0 0.0 0 0.0 8 51
92 A 99 GLU E H H X TS+ 0 0 -62.1 -42.1 179.6 46.1 113.3 27.8 88 -2.4 96 -1.9 0 0.0 0 0.0 8 39
93 A 100 LEU L H H X TS+ 0 0 -69.7 -34.7 178.9 54.9 110.5 31.7 89 -2.5 97 -2.4 0 0.0 0 0.0 8 33
94 A 101 PHE F H H X TS+ 0 0 -60.4 -54.6 179.4 48.7 107.8 14.0 90 -2.5 98 -3.2 0 0.0 0 0.0 11 45
95 A 102 ILE I H H X TS+ 0 0 -50.9 -47.6 179.7 50.8 111.4 25.1 91 -2.6 99 -2.4 0 0.0 0 0.0 10 44
96 A 103 SER S H H X TS+ 0 0 -58.5 -45.6 179.9 44.6 113.3 24.9 92 -1.9 100 -1.4 0 0.0 0 0.0 8 33
97 A 104 ASN N H H X TS+ 0 0 -66.9 -45.4 -179.6 47.3 114.7 23.2 93 -2.4 101 -2.1 0 0.0 0 0.0 10 40
98 A 105 VAL V H H X TS+ 0 0 -66.2 -35.1 179.8 59.7 105.9 31.3 94 -3.2 102 -3.0 0 0.0 0 0.0 12 46
99 A 106 LYS K H H X TS+ 0 0 -59.0 -45.7 -179.9 38.8 112.1 21.5 95 -2.4 103 -2.0 0 0.0 0 0.0 9 36
100 A 107 GLN Q H H X TS+ 0 0 -73.6 -35.0 179.3 54.7 114.3 32.2 96 -1.4 104 -1.5 0 0.0 0 0.0 8 32
101 A 108 LEU L H H X >TS+ 0 0 -61.7 -48.6 -178.8 45.3 111.2 18.3 97 -2.1 105 -2.8 0 0.0 106 -0.5 9 41
102 A 109 LYS K H H X 5TS+ 0 0 -62.6 -47.1 -179.1 50.4 111.8 23.2 98 -3.0 106 -2.0 0 0.0 0 0.0 9 38
103 A 110 GLU E H H < 5TS+ 0 0 -65.8 -24.9 -179.9 36.8 119.9 39.5 99 -2.0 0 0.0 0 0.0 0 0.0 7 20
104 A 111 HIS H H H < 5TS+ 0 0 -96.3 -32.4 -176.4 17.0 133.9 37.5 100 -1.5 0 0.0 0 0.0 0 0.0 6 22
105 A 112 TYR Y H H < 5T 0 0 -119.0 -13.1 -178.6 999.9 999.9 54.6 101 -2.8 0 0.0 0 0.0 0 0.0 5 36
106 A 113 ALA A h < 5555< 5-turns
3-turns >33< >33< >33< >33< >33< 3-turns
bridge-2 CC EEEE bridge-2
bridge-1 AAA AAA BB BB DD EEEE DD CC bridge-1
sheets AAA AAA BB BBB CC CCCC CCCC BB sheets
4-turns >>>>XX<<<< >>>>XXXXXXX<<<< >>>>XXXXXXXXXXXXXX 4-turns
summary hHHHHHHHHhTt EEETTEEE EEeSeEEE EEe hHHHHHHHHHHHHHhSSEEEEeTTt eEEEE EEeTthHHHHHHHHHHHHHHHHH summary
sequence ESLLNRLYDALGLDEPLLIIDDGIQVYFNESDHTLECCPFPLPDDILTLQHFLRLNYTSAVTIGADADNTALVALYRLPQTSTEEEALTGFELFISNVKQ sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHH Kabs/Sand
chirality ++++ chirality
bends SSSS bends
turns TTTTTT turns
5-turns >5555< 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns XX<<<< 4-turns
summary HHHHHh summary
sequence LKEHYA sequence
Messages
chain break between 14(A 15 ) and 15(A 20 )
chain break between 36(A 41 ) and 37(A 43 )
chain break between 40(A 46 ) and 41(A 48 )