Secondary structure calculation program - copyright by David Keith Smith, 1989
1jnpA.pdb
1JNP IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
Sequence length - 101
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 8 ARG R 0 0 999.9 23.9 -176.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 15
2 A 9 ALA A - 0 0 -109.2 160.0 -178.4 -97.6 999.9 132.4 0 0.0 90 -0.8 0 0.0 0 0.0 6 19
3 A 10 GLU E B B A - 89 0 -70.3 163.6 -178.1 -115.5 34.2 100.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
4 A 11 THR T - 0 0 -109.7 122.0 177.6 -162.6 16.6 154.9 88 -2.3 0 0.0 0 0.0 0 0.0 9 26
5 A 12 PRO P S S S+ 0 0 -59.1 -82.2 -174.2 69.7 70.7 9.3 0 0.0 0 0.0 0 0.0 0 0.0 5 21
6 A 13 ALA A S S S- 0 0 -46.9 125.8 -178.3 -158.0 72.1 91.2 0 0.0 0 0.0 0 0.0 0 0.0 4 29
7 A 14 HIS H - 0 0 -112.5 144.8 178.0 -104.9 21.3 151.3 0 0.0 0 0.0 0 0.0 0 0.0 6 43
8 A 15 PRO P - 0 0 -58.0 150.5 176.9 -144.6 21.9 105.2 0 0.0 0 0.0 0 0.0 0 0.0 9 46
9 A 16 ASN N S S S+ 0 0 -82.5 -49.2 -174.5 20.7 77.6 24.5 0 0.0 69 -2.7 0 0.0 0 0.0 8 37
10 A 17 ARG R B e B - 68 0 -128.5 145.0 176.6 -165.5 53.0 162.0 0 0.0 22 -0.6 0 0.0 0 0.0 11 39
11 A 18 LEU L E E AA - 21 0 -125.7 82.0 177.0 -172.5 17.9 140.9 67 -2.0 0 0.0 0 0.0 0 0.0 12 54
12 A 19 TRP W E E AA - 20 0 -65.3 155.2 170.5 -115.0 28.9 110.7 20 -2.1 20 -1.8 0 0.0 0 0.0 10 44
13 A 20 ILE I E E AA + 19 0 -88.0 132.8 176.6 173.3 36.4 142.3 65 -1.3 0 0.0 0 0.0 0 0.0 11 51
14 A 21 TRP W e + 0 0 -96.3 -65.8 171.2 0.3 68.9 32.9 18 -3.7 53 -0.9 0 0.0 0 0.0 12 43
15 A 22 GLU E S S S- 0 0 -106.9 169.8 176.1 -100.3 83.8 129.0 18 -1.1 0 0.0 0 0.0 0 0.0 9 41
16 A 23 LYS K S S S+ 0 0 -44.4 -59.0 167.9 38.7 130.9 21.5 0 0.0 0 0.0 0 0.0 0 0.0 8 37
17 A 24 HIS H S S S+ 0 0 -47.3 -39.9 -164.3 60.7 115.0 65.1 0 0.0 0 0.0 0 0.0 0 0.0 7 43
18 A 25 VAL V e - 0 0 -131.7 136.5 176.3 -165.6 53.1 160.4 0 0.0 14 -3.7 0 0.0 15 -1.1 11 49
19 A 26 TYR Y E E AAB - 13 27 -116.5 141.0 174.9 -162.3 8.4 158.7 27 -3.2 27 -3.0 0 0.0 0 0.0 13 56
20 A 27 LEU L E E AAB - 12 26 -122.4 144.0 179.9 -164.0 4.5 161.7 12 -1.8 12 -2.1 0 0.0 0 0.0 14 44
21 A 28 ASP D E E AA > T - 11 0 -109.2 -168.4 -175.7 -85.2 43.0 108.8 25 -0.6 24 -1.1 0 0.0 0 0.0 13 39
22 A 29 GLU E T e 3 TS+ 0 0 -78.9 -14.2 178.1 62.5 124.0 51.5 10 -0.6 0 0.0 0 0.0 0 0.0 9 24
23 A 30 PHE F T T 3 TS- 0 0 -92.9 15.1 -177.7 -114.6 116.3 81.4 0 0.0 0 0.0 0 0.0 0 0.0 6 23
24 A 31 ARG R t < T + 0 0 57.9 23.2 -171.1 151.3 69.4 45.9 21 -1.1 26 -0.7 0 0.0 0 0.0 6 28
25 A 32 ARG R e - 0 0 -96.1 105.1 179.8 -136.5 42.1 139.3 0 0.0 21 -0.6 0 0.0 0 0.0 8 37
26 A 33 SER S E E AB - 20 0 -67.8 135.6 176.3 -175.2 20.9 115.6 24 -0.7 45 -1.4 0 0.0 0 0.0 12 41
27 A 34 TRP W E E ABC - 19 44 -125.7 125.5 178.3 -157.5 7.8 174.1 19 -3.0 19 -3.2 0 0.0 0 0.0 12 49
28 A 35 LEU L E E A C - 0 43 -114.1 133.0 170.2 -133.3 15.5 157.7 43 -3.2 43 -2.7 0 0.0 30 -0.6 12 46
29 A 36 PRO P E E A C + 0 42 -71.8 118.8 -178.2 168.8 31.6 131.4 0 0.0 0 0.0 0 0.0 0 0.0 12 45
30 A 37 VAL V E E A * + 0 0 -111.7 -18.0 175.8 26.8 58.3 45.3 41 -3.0 0 0.0 28 -0.6 0 0.0 8 32
31 A 38 VAL V E E A * - 0 0 -141.6 147.8 177.5 -168.3 50.2 177.5 0 0.0 41 -1.1 0 0.0 0 0.0 8 29
32 A 39 ILE I E E A C - 0 40 -133.5 76.1 177.7 -175.6 15.8 126.4 0 0.0 0 0.0 0 0.0 0 0.0 9 30
33 A 40 LYS K E E A C - 0 39 -71.0 146.8 -176.0 -167.9 9.2 116.7 39 -1.3 39 -2.1 0 0.0 0 0.0 7 22
34 A 41 SER S + 0 0 -138.0 143.0 167.1 137.5 38.0 170.0 0 0.0 0 0.0 0 0.0 0 0.0 7 19
35 A 42 ASN N S S S- 0 0 -146.5 -30.5 171.1 -39.7 101.2 65.4 0 0.0 0 0.0 0 0.0 0 0.0 5 13
36 A 43 GLU E S S S+ 0 0 -151.9 -59.2 174.2 41.1 142.9 90.7 0 0.0 0 0.0 0 0.0 0 0.0 4 16
37 A 44 LYS K S S S- 0 0 -98.5 117.5 175.6 -145.3 83.3 153.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
38 A 45 PHE F e - 0 0 -80.7 169.9 -177.6 -147.2 10.0 112.3 0 0.0 101 -1.4 0 0.0 0 0.0 10 29
39 A 46 GLN Q E E ACD - 33 100 -145.6 127.6 -177.1 -157.2 4.9 169.5 33 -2.1 33 -1.3 0 0.0 41 -0.5 12 38
40 A 47 VAL V E E ACD - 32 99 -114.4 123.2 173.7 -152.9 6.9 157.4 99 -1.8 99 -2.1 0 0.0 42 -0.9 13 48
41 A 48 ILE I E E A*D - 0 98 -87.4 101.8 176.9 -166.3 14.0 144.1 31 -1.1 30 -3.0 39 -0.5 43 -0.9 13 44
42 A 49 LEU L E E ACD - 29 97 -93.1 104.8 178.7 -161.9 6.8 144.2 97 -2.8 97 -1.2 40 -0.9 0 0.0 12 57
43 A 50 ARG R E E ACD - 28 96 -87.4 134.8 176.4 -116.8 23.6 135.6 28 -2.7 28 -3.2 41 -0.9 0 0.0 12 42
44 A 51 GLN Q E E AC + 27 0 -66.0 121.4 -178.6 177.6 46.1 123.4 95 -3.1 0 0.0 0 0.0 0 0.0 11 45
45 A 52 GLU E e - 0 0 -131.1 160.8 -175.3 -103.9 27.8 155.0 26 -1.4 0 0.0 0 0.0 0 0.0 7 33
46 A 53 ASP D - 0 0 -85.4 154.6 -176.2 -132.0 36.4 114.7 0 0.0 0 0.0 0 0.0 0 0.0 5 27
47 A 54 VAL V + 0 0 -166.5 134.2 -0.5 148.2 51.2 156.6 0 0.0 0 0.0 0 0.0 0 0.0 5 22
48 A 55 THR T + 0 0 64.0 51.7 172.4 107.7 61.9 146.2 0 0.0 0 0.0 0 0.0 0 0.0 4 19
49 A 56 LEU L + 0 0 -178.4 157.6 -179.9 157.6 35.6 148.5 0 0.0 0 0.0 0 0.0 0 0.0 4 22
50 A 57 GLY G + 0 0 -167.3 -170.8 179.4 100.2 27.0 160.7 0 0.0 0 0.0 0 0.0 0 0.0 4 24
51 A 58 GLU E - 0 0 76.2 83.8 179.3 -120.3 64.2 13.2 0 0.0 0 0.0 0 0.0 0 0.0 5 22
52 A 59 ALA A - 0 0 -54.5 106.8 -175.0 -150.2 38.1 108.7 0 0.0 0 0.0 0 0.0 0 0.0 6 29
53 A 60 MET M - 0 0 -95.0 142.9 -173.6 -118.4 6.4 133.6 14 -0.9 0 0.0 0 0.0 0 0.0 8 24
54 A 61 SER S - 0 0 -72.4 158.6 174.1 -116.6 17.9 95.6 0 0.0 0 0.0 0 0.0 0 0.0 7 24
55 A 62 PRO P S t > > TS+ 0 0 -57.6 -53.2 176.0 55.6 118.4 13.2 0 0.0 58 -2.8 0 0.0 59 -0.8 7 26
56 A 63 SER S T T 4 3 TS+ 0 0 -41.3 -57.2 177.5 44.8 109.4 24.9 0 0.0 0 0.0 0 0.0 0 0.0 5 17
57 A 64 GLN Q T T 4 3 TS+ 0 0 -81.8 27.8 176.6 35.4 125.7 86.1 0 0.0 0 0.0 0 0.0 0 0.0 6 18
58 A 65 LEU L T T 4 < TS+ 0 0 -107.6 -78.3 0.0 137.2 86.6 39.0 55 -2.8 0 0.0 0 0.0 0 0.0 10 23
59 A 66 VAL V t < T + 0 0 -148.4 -48.1 176.6 65.9 27.0 136.9 55 -0.8 0 0.0 0 0.0 0 0.0 7 24
60 A 67 PRO P S S S+ 0 0 -68.5 127.1 -164.7 175.2 71.1 123.3 0 0.0 0 0.0 0 0.0 0 0.0 4 19
61 A 68 TYR Y - 0 0 -149.0 144.5 173.1 -157.5 53.4 171.6 0 0.0 0 0.0 0 0.0 0 0.0 7 32
62 A 69 GLU E S S S+ 0 0 -87.3 -12.6 -178.0 52.5 93.7 61.8 0 0.0 0 0.0 0 0.0 0 0.0 4 41
63 A 70 LEU L S S S- 0 0 -128.9 149.7 -174.4 -101.7 94.2 160.0 0 0.0 0 0.0 0 0.0 0 0.0 5 49
64 A 71 PRO P - 0 0 -73.0 150.2 172.0 -129.8 16.8 107.7 0 0.0 0 0.0 0 0.0 0 0.0 10 50
65 A 72 LEU L S S S+ 0 0 -56.8 -36.7 -173.3 34.3 96.8 25.1 0 0.0 13 -1.3 0 0.0 0 0.0 9 43
66 A 73 MET M e - 0 0 -126.0 153.8 180.0 -164.9 61.2 148.5 0 0.0 78 -1.6 0 0.0 0 0.0 10 50
67 A 74 TRP W E E AE - 77 0 -141.9 108.4 -172.6 -169.0 13.0 154.1 0 0.0 11 -2.0 0 0.0 69 -0.6 12 54
68 A 75 GLN Q E E AEB - 76 10 -111.5 117.4 179.6 -133.5 19.2 150.4 76 -2.7 76 -2.4 0 0.0 0 0.0 11 36
69 A 76 LEU L E E AE - 75 0 -67.6 127.7 -173.9 -152.1 27.9 119.1 9 -2.7 0 0.0 67 -0.6 0 0.0 12 41
70 A 77 TYR Y e > T - 0 0 -101.8 168.8 -174.3 -90.7 32.5 118.1 74 -2.5 73 -2.6 0 0.0 0 0.0 8 25
71 A 78 PRO P T T 3 TS+ 0 0 -53.3 -22.2 -176.5 49.2 126.3 42.5 0 0.0 0 0.0 0 0.0 0 0.0 5 18
72 A 79 LYS K T T 3 TS- 0 0 -103.7 14.5 179.1 -103.3 119.6 76.6 0 0.0 0 0.0 0 0.0 0 0.0 5 19
73 A 80 ASP D S t < TS+ 0 0 74.0 12.6 172.2 132.2 80.2 53.5 70 -2.6 0 0.0 0 0.0 0 0.0 8 31
74 A 81 ARG R e - 0 0 -86.6 143.8 173.9 -129.9 56.1 140.0 0 0.0 70 -2.5 0 0.0 0 0.0 11 33
75 A 82 TYR Y E E AEF - 69 83 -92.9 137.5 175.5 -145.7 17.0 141.8 83 -3.7 83 -4.6 0 0.0 77 -0.6 12 44
76 A 83 ARG R E E AEF - 68 82 -106.3 128.1 173.5 -131.2 12.0 154.7 68 -2.4 68 -2.7 0 0.0 0 0.0 13 35
77 A 84 SER S E E AE > T - 67 0 -60.9 143.2 174.1 -112.9 25.0 110.4 81 -2.5 80 -1.4 75 -0.6 0 0.0 14 35
78 A 85 ALA A T e 3 TS+ 0 0 -53.1 -23.5 174.8 57.4 120.0 41.8 66 -1.6 0 0.0 0 0.0 0 0.0 10 31
79 A 86 ASP D T T 3 TS- 0 0 -105.2 46.3 168.5 -98.5 126.1 104.4 0 0.0 0 0.0 0 0.0 0 0.0 6 24
80 A 87 SER S S t < TS+ 0 0 61.9 7.0 177.3 129.1 82.5 63.5 77 -1.4 0 0.0 0 0.0 0 0.0 6 20
81 A 88 MET M e - 0 0 -84.0 163.7 175.9 -127.3 54.0 120.1 0 0.0 77 -2.5 0 0.0 0 0.0 8 29
82 A 89 TYR Y E E AF - 76 0 -117.2 138.7 -178.7 -160.5 16.5 160.2 0 0.0 0 0.0 0 0.0 0 0.0 9 35
83 A 90 TRP W E E AF - 75 0 -115.6 125.3 178.6 -136.6 13.6 159.9 75 -4.6 75 -3.7 0 0.0 0 0.0 11 46
84 A 91 GLN Q E E AG - 100 0 -77.0 147.1 167.1 -121.6 19.3 124.0 100 -2.6 100 -2.3 0 0.0 86 -0.6 10 37
85 A 92 ILE I E E AG + 99 0 -81.2 115.9 -180.0 179.5 29.7 145.1 0 0.0 0 0.0 0 0.0 0 0.0 12 41
86 A 93 LEU L E E A* - 0 0 -88.4 -37.9 174.3 -29.5 63.9 35.5 98 -2.2 0 0.0 84 -0.6 0 0.0 8 37
87 A 94 TYR Y E E AG - 98 0 -171.8 159.5 173.5 -156.8 32.9 157.5 98 -0.8 98 -2.0 0 0.0 0 0.0 10 34
88 A 95 HIS H + 0 0 -132.5 48.1 -174.3 154.7 50.8 117.0 0 0.0 4 -2.3 0 0.0 0 0.0 13 41
89 A 96 ILE I B B A - 3 0 -80.3 176.3 -179.7 -141.6 35.9 93.0 0 0.0 96 -1.4 0 0.0 0 0.0 11 28
90 A 97 LYS K B B C - 95 0 -142.3 131.1 179.9 -174.0 10.9 172.9 2 -0.8 0 0.0 0 0.0 0 0.0 12 25
91 A 98 PHE F S S S- 0 0 -133.1 96.5 177.4 -32.1 70.8 148.6 94 -3.0 0 0.0 0 0.0 0 0.0 8 20
92 A 99 ARG R S S S- 0 0 58.7 80.3 -179.4 -34.7 126.0 8.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
93 A 100 ASP D S S S+ 0 0 43.7 39.4 -179.2 114.3 118.7 37.1 0 0.0 0 0.0 0 0.0 0 0.0 5 17
94 A 101 VAL V - 0 0 -139.9 110.6 -171.7 -165.8 49.6 162.8 0 0.0 91 -3.0 0 0.0 96 -0.6 8 27
95 A 102 GLU E B e C + 90 0 -114.9 112.1 -174.6 175.0 13.4 153.2 0 0.0 44 -3.1 0 0.0 0 0.0 10 34
96 A 103 ASP D E E AD - 43 0 -121.4 152.6 -179.4 -160.1 19.5 146.3 89 -1.4 0 0.0 94 -0.6 0 0.0 12 44
97 A 104 MET M E E AD - 42 0 -126.0 124.6 175.4 -162.0 7.3 173.5 42 -1.2 42 -2.8 0 0.0 99 -0.6 13 54
98 A 105 LEU L E E ADG - 41 87 -119.3 116.1 178.8 -167.3 7.9 159.0 87 -2.0 86 -2.2 0 0.0 87 -0.8 12 47
99 A 106 LEU L E E ADG - 40 85 -98.6 141.6 179.9 -160.9 5.4 140.9 40 -2.1 40 -1.8 97 -0.6 0 0.0 12 53
100 A 107 GLU E E E ADG 39 84 -122.7 103.7 179.0 999.9 999.9 162.5 84 -2.3 84 -2.6 0 0.0 0 0.0 11 37
101 A 108 LEU L e 0 0 -71.2 999.9 999.9 999.9 999.9 15.5 38 -1.4 0 0.0 0 0.0 0 0.0 9 39
1jnpA.pdb
1JNP IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand B SS SBEEE SSS EEETT EEEEEEEE SSS EEEEEE STTT S SS S EEE TTS EEETTS EEEEEE BBSSS BEEEEE Kabs/Sand
chirality ---+---+---++-++----+-+----++---+-+-------+--++++----++++++-+--+-----+-+----+-+----+--+----+-+---- chirality
bends SS S SSS SS SSS SSSS S SS S SSS SSS SSS bends
turns TTTT TTTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 BB CCC**CC DDDDD B FF GGG bridge-2
bridge-1 A BAAA AAA BB CC*CCC EEE EEE FFGG*G AC CDDDDD bridge-1
sheets AAA AAA AAAAAAAA AAAAAA AAA AAA AAAAAA AAAAA sheets
4-turns >444< 4-turns
summary B SS SeEEEeSSSeEEEeTteEEEEEEEE SSSeEEEEEEe tTTTtS SS SeEEEeTTteEEEeTteEEEEEE BBSSS eEEEEE summary
sequence RAETPAHPNRLWIWEKHVYLDEFRRSWLPVVIKSNEKFQVILRQEDVTLGEAMSPSQLVPYELPLMWQLYPKDRYRSADSMYWQILYHIKFRDVEDMLLE 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 e summary
sequence L sequence