Secondary structure calculation program - copyright by David Keith Smith, 1989
1jyaA.pdb
1JYA CHAPERONE MOL_ID: 1; MOL_ID: 1;
Sequence length - 115
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 TYR Y 0 0 999.9 131.6 175.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
2 A 3 SER S h > T - 0 0 -98.0 167.5 179.4 -101.5 999.9 127.5 0 0.0 6 -2.3 0 0.0 0 0.0 6 34
3 A 4 PHE F H H > TS+ 0 0 -55.6 -44.9 179.7 51.3 125.9 21.4 0 0.0 7 -2.3 0 0.0 0 0.0 10 42
4 A 5 GLU E H H > TS+ 0 0 -59.2 -41.3 -179.2 49.1 109.7 28.2 0 0.0 8 -2.2 0 0.0 0 0.0 8 35
5 A 6 GLN Q H H > TS+ 0 0 -68.7 -37.4 -179.9 49.4 110.7 28.7 0 0.0 9 -2.0 0 0.0 0 0.0 8 39
6 A 7 ALA A H H X TS+ 0 0 -68.1 -41.1 179.6 48.0 112.5 25.0 2 -2.3 10 -2.1 0 0.0 0 0.0 10 48
7 A 8 ILE I H H X TS+ 0 0 -65.2 -42.7 -180.0 53.2 109.6 25.0 3 -2.3 11 -2.7 0 0.0 0 0.0 8 50
8 A 9 THR T H H X TS+ 0 0 -59.9 -45.5 179.5 46.5 110.3 22.8 4 -2.2 12 -1.7 0 0.0 0 0.0 9 39
9 A 10 GLN Q H H X TS+ 0 0 -64.3 -41.6 -180.0 49.8 113.1 24.0 5 -2.0 13 -1.8 0 0.0 0 0.0 9 34
10 A 11 LEU L H H X TS+ 0 0 -63.6 -43.9 -179.6 49.2 110.4 23.9 6 -2.1 14 -1.9 0 0.0 0 0.0 11 42
11 A 12 PHE F H H X >TS+ 0 0 -66.4 -31.3 178.1 54.1 108.1 33.4 7 -2.7 16 -3.2 0 0.0 15 -0.5 11 39
12 A 13 GLN Q H H < 5TS+ 0 0 -68.1 -37.9 179.5 48.6 109.6 26.4 8 -1.7 0 0.0 0 0.0 0 0.0 10 24
13 A 14 GLN Q H H < 5TS+ 0 0 -69.7 -33.8 179.7 43.3 115.2 32.6 9 -1.8 0 0.0 0 0.0 0 0.0 8 26
14 A 15 LEU L H H < 5TS- 0 0 -89.1 -2.1 -178.8 -124.2 110.9 62.1 10 -1.9 0 0.0 0 0.0 0 0.0 6 30
15 A 16 SER S T h < 5T + 0 0 59.1 43.2 -179.7 149.3 60.2 24.9 11 -0.5 0 0.0 0 0.0 0 0.0 6 17
16 A 17 LEU L t T - 33 0 -122.0 112.0 -178.6 -49.9 63.5 165.5 33 -2.6 33 -2.4 28 -0.6 0 0.0 8 33
31 A 32 GLY G T T 3 TS- 0 0 63.0 -123.5 179.9 -22.2 122.4 117.0 29 -0.5 0 0.0 0 0.0 0 0.0 4 23
32 A 33 GLU E T T 3 TS+ 0 0 -104.0 15.8 -179.6 95.3 119.7 79.8 0 0.0 34 -0.5 0 0.0 0 0.0 5 26
33 A 34 PHE F E E AA < T - 30 0 -115.6 121.7 177.6 -153.1 60.3 158.4 30 -2.4 30 -2.6 0 0.0 35 -0.6 11 32
34 A 35 ALA A E E AA - 29 0 -88.4 120.0 -179.3 -163.9 22.5 143.8 32 -0.5 49 -0.6 0 0.0 0 0.0 10 30
35 A 36 CYS C E E AAB - 28 48 -111.3 141.5 -179.5 -152.5 8.1 151.7 28 -3.3 28 -2.6 33 -0.6 0 0.0 11 46
36 A 37 HIS H E E AA* - 27 0 -115.1 137.1 -178.2 -163.9 7.1 157.0 47 -2.8 0 0.0 0 0.0 0 0.0 10 44
37 A 38 ILE I E E AA* + 26 0 -122.9 132.6 -179.7 147.3 21.0 166.1 26 -1.9 26 -3.5 0 0.0 0 0.0 11 57
38 A 39 THR T E E AAB - 25 46 -157.1 164.9 178.2 -105.4 49.4 167.6 46 -2.6 46 -3.3 0 0.0 40 -0.8 10 42
39 A 40 GLU E E E A B - 0 45 -98.4 108.1 -179.8 -176.9 46.1 150.7 24 -0.6 0 0.0 0 0.0 0 0.0 12 37
40 A 41 HIS H e + 0 0 -160.2 117.7 -1.6 10.6 65.4 147.3 44 -1.6 0 0.0 38 -0.8 0 0.0 8 25
41 A 42 PRO P S t > TS- 0 0 -75.9 -173.5 179.4 -82.3 113.7 49.4 0 0.0 44 -2.2 0 0.0 0 0.0 6 21
42 A 43 VAL V T T 3 TS+ 0 0 -52.3 134.2 178.9 23.6 120.1 105.0 0 0.0 0 0.0 0 0.0 0 0.0 5 22
43 A 44 GLY G T e 3 TS+ 0 0 89.3 -0.8 -179.3 96.4 105.5 64.7 0 0.0 93 -2.9 0 0.0 94 -0.6 9 25
44 A 45 GLN Q E E A C< T - 0 92 -127.0 134.6 178.4 -142.3 64.3 169.1 41 -2.2 40 -1.6 0 0.0 46 -0.7 11 35
45 A 46 ILE I E E ABC 39 91 -97.1 113.5 -179.6 999.9 999.9 148.5 91 -3.3 91 -1.5 0 0.0 0 0.0 13 50
46!A 47 LEU L E E AB 38 0 -104.2 999.9 999.9 999.9 999.9 146.8 38 -3.3 38 -2.6 44 -0.7 0 0.0 11 51
47!A 49 PHE F E E A* 0 0 999.9 156.6 179.8 999.9 999.9 999.9 0 0.0 36 -2.8 0 0.0 0 0.0 11 52
48 A 50 THR T E E ABA - 35 87 -141.4 160.9 -179.5 -121.8 999.9 160.2 87 -2.3 87 -2.5 0 0.0 0 0.0 12 48
49 A 51 LEU L e - 0 0 -110.4 94.5 -179.3 -169.8 39.3 147.5 34 -0.6 0 0.0 0 0.0 0 0.0 11 44
50 A 52 PRO P - 0 0 -80.6 168.6 178.1 -121.8 23.5 104.3 0 0.0 52 -0.6 0 0.0 0 0.0 10 41
51 A 53 SER S - 0 0 -112.2 116.5 -178.4 -150.6 32.0 164.3 0 0.0 0 0.0 0 0.0 0 0.0 7 35
52 A 54 LEU L - 0 0 -88.5 162.2 179.0 -104.6 20.9 116.4 50 -0.6 54 -0.7 0 0.0 0 0.0 8 35
53 A 55 ASP D t > T - 0 0 -86.2 117.2 -179.0 -145.9 22.9 140.4 0 0.0 56 -2.1 0 0.0 0 0.0 7 25
54 A 56 ASN N T T 3 TS+ 0 0 -58.9 -14.6 179.7 66.5 95.2 49.6 52 -0.7 0 0.0 0 0.0 0 0.0 4 16
55 A 57 ASN N T T 3 TS+ 0 0 -79.6 -20.5 -178.8 104.6 76.6 45.1 0 0.0 0 0.0 0 0.0 0 0.0 4 13
56 A 58 ASP D t < T - 0 0 -69.3 125.8 -179.8 -142.8 63.9 117.6 53 -2.1 0 0.0 0 0.0 0 0.0 8 19
57 A 59 GLU E h > T - 0 0 -82.0 169.2 -179.4 -92.9 30.2 106.5 0 0.0 61 -2.1 0 0.0 0 0.0 6 16
58 A 60 LYS K H H > TS+ 0 0 -46.9 -51.4 -178.9 46.8 125.4 28.2 0 0.0 62 -2.1 0 0.0 0 0.0 6 19
59 A 61 GLU E H H > TS+ 0 0 -65.0 -34.1 179.8 54.3 109.7 33.8 0 0.0 63 -1.2 0 0.0 0 0.0 6 17
60 A 62 THR T H H 4 TS+ 0 0 -67.8 -41.5 180.0 44.5 111.0 25.8 0 0.0 0 0.0 0 0.0 0 0.0 8 20
61 A 63 LEU L H H < > TS+ 0 0 -69.8 -43.2 -179.0 48.7 113.8 24.9 57 -2.1 64 -1.1 0 0.0 0 0.0 10 32
62 A 64 LEU L H H < > TS+ 0 0 -70.7 -21.6 179.6 70.1 97.6 42.3 58 -2.1 65 -1.5 0 0.0 0 0.0 9 29
63 A 65 SER S G h < > TS+ 0 0 -67.7 -20.1 178.4 67.9 86.5 42.1 59 -1.2 66 -1.0 0 0.0 0 0.0 7 23
64 A 66 HIS H G G < TS+ 0 0 -69.6 -17.4 -176.5 58.3 95.9 45.5 61 -1.1 0 0.0 0 0.0 0 0.0 8 39
65 A 67 ASN N G G < TS+ 0 0 -94.8 -1.9 -179.4 121.9 71.9 63.0 62 -1.5 0 0.0 0 0.0 0 0.0 9 33
66 A 68 ILE I S g < TS- 0 0 -61.4 147.8 180.0 -100.6 71.8 106.5 63 -1.0 0 0.0 0 0.0 0 0.0 6 24
67 A 69 PHE F + 0 0 -67.4 155.2 179.4 174.9 47.2 107.2 0 0.0 0 0.0 0 0.0 0 0.0 5 19
68 A 70 SER S - 0 0 -144.3 -171.6 179.5 -85.8 48.8 140.2 0 0.0 0 0.0 0 0.0 0 0.0 6 15
69 A 71 GLN Q S S S+ 0 0 -78.6 -14.9 -179.9 77.7 108.3 49.0 0 0.0 71 -0.8 0 0.0 0 0.0 4 12
70 A 72 ASP D t > T - 0 0 -99.9 106.3 -178.7 -166.1 62.6 146.9 0 0.0 73 -2.0 0 0.0 0 0.0 5 23
71 A 73 ILE I T T 3 TS+ 0 0 -68.7 -4.7 178.1 63.7 86.8 58.2 69 -0.8 0 0.0 0 0.0 0 0.0 6 31
72 A 74 LEU L T T 3 T + 0 0 -97.3 1.8 178.7 125.2 69.6 67.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
73 A 75 LYS K t < T - 0 0 -60.2 128.0 -179.2 -114.9 67.3 115.6 70 -2.0 0 0.0 0 0.0 0 0.0 9 40
74 A 76 PRO P - 0 0 -73.0 154.7 -179.4 -130.2 18.6 108.0 0 0.0 0 0.0 0 0.0 0 0.0 10 46
75 A 77 ILE I E E BD - 88 0 -103.6 131.4 178.0 -139.3 12.6 148.5 88 -3.4 88 -2.1 0 0.0 0 0.0 9 43
76 A 78 LEU L E E BD + 87 0 -92.2 129.0 -179.6 153.6 37.4 143.6 0 0.0 0 0.0 0 0.0 0 0.0 12 46
77 A 79 SER S E E BD - 86 0 -140.8 -176.3 -178.7 -118.1 34.6 141.1 86 -2.5 86 -2.2 0 0.0 0 0.0 8 36
78 A 80 TRP W E E BD - 85 0 -137.2 138.9 177.6 -142.8 6.7 174.4 0 0.0 80 -0.8 0 0.0 0 0.0 8 28
79 A 81 ASP D E E >BD >T - 84 0 -99.4 104.5 -178.1 -163.3 16.4 152.3 84 -2.9 83 -2.3 0 0.0 84 -1.2 9 19
80 A 82 GLU E T T 4 5TS+ 0 0 -59.8 -34.4 179.9 47.0 85.4 35.5 78 -0.8 0 0.0 0 0.0 0 0.0 6 12
81 A 83 VAL V T T 4 5TS+ 0 0 -75.1 -47.9 179.9 38.4 118.3 19.6 0 0.0 0 0.0 0 0.0 0 0.0 4 10
82 A 84 GLY G T T 4 5TS- 0 0 -73.0 -24.2 -180.0 -135.5 102.5 40.3 0 0.0 0 0.0 0 0.0 0 0.0 5 14
83 A 85 GLY G T T < 5T + 0 0 70.6 44.8 -180.0 102.5 64.7 23.4 79 -2.3 0 0.0 0 0.0 0 0.0 7 15
84 A 86 HIS H E E BD T - 44 0 -64.4 138.6 179.7 -146.1 24.1 109.8 0 0.0 95 -0.7 0 0.0 0 0.0 9 33
93 A 95 LEU L G e > TS+ 0 0 -72.4 -32.2 -178.3 63.6 95.2 34.9 43 -2.9 96 -1.1 0 0.0 0 0.0 11 36
94 A 96 ASN N G G 3 TS+ 0 0 -72.5 -7.2 179.9 45.5 103.8 58.8 43 -0.6 0 0.0 0 0.0 0 0.0 6 26
95 A 97 SER S G G < TS+ 0 0 -123.1 22.5 -179.8 136.4 80.6 82.7 92 -0.7 0 0.0 0 0.0 0 0.0 5 27
96 A 98 LEU L g < T - 0 0 -71.4 151.6 178.1 -163.6 32.8 109.5 93 -1.1 0 0.0 0 0.0 0 0.0 10 32
97 A 99 ASP D t > T - 0 0 -121.0 -179.3 -179.1 -81.0 43.5 129.1 0 0.0 100 -1.0 0 0.0 0 0.0 5 27
98 A 100 ASN N T T 3 TS+ 0 0 -54.9 -38.9 -177.9 28.5 130.1 32.3 0 0.0 0 0.0 0 0.0 0 0.0 6 27
99 A 101 ASN N T h > 3 TS+ 0 0 -109.1 10.2 -179.1 105.9 89.5 73.5 0 0.0 103 -2.7 0 0.0 0 0.0 8 28
100 A 102 SER S H H > < TS+ 0 0 -57.0 -51.4 179.9 39.5 85.4 23.7 97 -1.0 104 -2.1 0 0.0 0 0.0 8 39
101 A 103 LEU L H H > TS+ 0 0 -69.3 -37.0 178.9 53.4 115.0 27.1 0 0.0 105 -2.6 0 0.0 0 0.0 10 53
102 A 104 TYR Y H H > TS+ 0 0 -61.8 -43.5 179.7 46.0 111.7 20.5 0 0.0 106 -2.3 0 0.0 0 0.0 9 46
103 A 105 THR T H H < TS+ 0 0 -66.0 -37.2 179.6 52.8 110.7 29.1 99 -2.7 0 0.0 0 0.0 0 0.0 7 40
104 A 106 GLN Q H H < TS+ 0 0 -63.9 -42.9 -179.9 46.3 111.5 23.0 100 -2.1 0 0.0 0 0.0 0 0.0 10 49
105 A 107 LEU L H H < T 0 0 -66.6 -39.6 179.4 999.9 999.9 27.4 101 -2.6 108 -2.3 0 0.0 0 0.0 7 53
106!A 108 GLU E h < T 0 0 -64.9 999.9 999.9 999.9 999.9 23.7 102 -2.3 109 -2.5 0 0.0 0 0.0 7 42
107!A 110 LEU L h > T 0 0 999.9 -48.1 180.0 999.9 999.9 999.9 0 0.0 111 -2.0 0 0.0 0 0.0 15 51
108 A 111 VAL V H H > T + 0 0 -66.6 -38.4 178.5 55.1 999.9 27.9 105 -2.3 112 -2.0 0 0.0 0 0.0 9 43
109 A 112 GLN Q H H > TS+ 0 0 -59.3 -41.7 179.7 49.2 109.5 22.9 106 -2.5 113 -2.1 0 0.0 0 0.0 7 38
110 A 113 GLY G H H > TS+ 0 0 -64.3 -41.1 179.7 52.8 107.2 26.9 0 0.0 114 -1.5 0 0.0 0 0.0 10 47
111 A 114 ALA A H H < TS+ 0 0 -63.7 -32.7 179.5 49.5 110.6 32.4 107 -2.0 0 0.0 0 0.0 0 0.0 12 42
112 A 115 GLU E H H < > TS+ 0 0 -73.6 -38.2 179.9 56.3 105.3 28.8 108 -2.0 115 -1.3 0 0.0 0 0.0 7 33
113 A 116 ARG R H H < 3 TS+ 0 0 -65.3 -28.7 175.9 64.2 96.1 36.4 109 -2.1 0 0.0 0 0.0 0 0.0 6 31
114 A 117 LEU L T h < 3 T 0 0 -62.8 -21.4 179.8 999.9 999.9 39.4 110 -1.5 0 0.0 0 0.0 0 0.0 9 40
115 A 118 GLN Q t < T 0 0 37.1 999.9 999.9 999.9 999.9 96.1 112 -1.3 0 0.0 0 0.0 0 0.0 7 28
1jyaA.pdb
1JYA CHAPERONE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHT SS SEEEEEETTEEEEEEE STTEEEEE TT HHHHHGGGS S TT EEEEETTTTEEEEE EEGGG TTH Kabs/Sand
chirality -+++++++++++-+----+---+----+--+----+--+-++- ------++--++++++++-+-+-++---+---++-+---+--+--+++--+++ chirality
bends SSSSSSSSSSSS SS SS SS SSS SS SSSSSSSSS S S SSS S SSS SSS bends
turns TTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTTT TTTT TTTTTT TTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >>><<< >33< >>3<<>33< 3-turns
bridge-2 B**BB CC A A bridge-2
bridge-1 AAAAAA AAAAAA BB*B DDDDD DDDDD CC bridge-1
sheets AAAAAA AAAAAAA AAAAA BBBBB BBBBB AA sheets
4-turns >>>>XXXXXX<<<< >>>4<<< >444< >> 4-turns
summary hHHHHHHHHHHHHht SS eEEEEEETTEEEEEEEetTeEEEEEe tTTthHHHHHhGGg StTTt EEEEETTTTEEEEE EEeGGgtThH summary
sequence YSFEQAITQLFQQLSLSIPDTIEPVIGVKVGEFACHITEHPVGQILFTLPSLDNNDEKETLLSHNIFSQDILKPILSWDEVGGHPVLWNRQPLNSLDNNS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHH HHHHHHT Kabs/Sand
chirality ++++ ++++++ chirality
bends SSSS SSSSS bends
turns TTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >><<<<>>>><<<< 4-turns
summary HHHHHhhHHHHHHht summary
sequence LYTQLELVQGAERLQ sequence
110
Messages
chain break between 46(A 47 ) and 47(A 49 )
chain break between 106(A 108 ) and 107(A 110 )