Secondary structure calculation program - copyright by David Keith Smith, 1989
1rtu-.pdb
1RTU HYDROLASE (ENDORIBONUCLEASE) MOL_ID: 1; MOL_ID: 1;
Sequence length - 113
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 CYS C 0 0 999.9 178.1 179.2 999.9 999.9 999.9 0 0.0 94 -0.5 0 0.0 0 0.0 7 29
2 2 ASP D - 0 0 -70.7 146.3 179.5 -99.6 999.9 115.5 0 0.0 0 0.0 0 0.0 0 0.0 4 29
3 3 ILE I - 0 0 -66.8 126.2 -179.6 -120.2 42.3 118.2 0 0.0 0 0.0 0 0.0 0 0.0 8 38
4 4 PRO P - 0 0 -66.3 155.1 179.3 -117.2 15.9 103.6 0 0.0 0 0.0 0 0.0 0 0.0 7 35
5 5 GLN Q S e S- 0 0 -61.7 -35.6 178.2 -7.1 93.7 30.4 0 0.0 16 -1.7 0 0.0 0 0.0 6 23
6 6 SER S E E AA - 15 0 -156.0 162.9 -177.7 -157.4 61.6 166.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
7 7 THR T E E AA - 14 0 -146.2 141.7 179.7 -140.6 13.2 168.5 14 -1.8 14 -2.5 0 0.0 9 -0.6 12 40
8 8 ASN N E E AAA - 13 113 -110.5 109.0 179.1 -175.2 15.7 160.7 113 -3.9 113 -2.7 0 0.0 10 -0.9 10 35
9 9 CYS C E E AA > TS- 12 0 -107.2 93.0 178.9 -50.1 73.6 148.9 12 -3.1 12 -2.1 7 -0.6 0 0.0 15 40
10 10 GLY G T T 3 TS- 0 0 52.3 37.4 179.9 -33.7 122.3 39.2 8 -0.9 0 0.0 0 0.0 0 0.0 8 30
11 11 GLY G T T 3 TS+ 0 0 108.1 -26.4 177.3 107.6 116.2 85.1 0 0.0 13 -0.7 0 0.0 0 0.0 5 27
12 12 ASN N E E AA < T - 9 0 -87.5 116.3 179.0 -157.6 56.5 145.7 9 -2.1 9 -3.1 0 0.0 0 0.0 6 34
13 13 VAL V E E AA - 8 0 -97.5 128.4 -179.9 -171.6 10.1 148.1 11 -0.7 0 0.0 0 0.0 0 0.0 8 34
14 14 TYR Y E E AA - 7 0 -118.7 146.7 179.4 -134.5 13.3 154.5 7 -2.5 7 -1.8 0 0.0 0 0.0 13 40
15 15 SER S E E >AA T - 6 0 -90.9 175.0 174.3 -99.2 33.0 115.3 0 0.0 19 -2.1 0 0.0 0 0.0 10 34
16 16 ASN N H H > TS+ 0 0 -58.9 -34.7 -179.1 55.8 125.3 32.4 5 -1.7 20 -2.7 0 0.0 0 0.0 11 39
17 17 ASP D H H > TS+ 0 0 -67.7 -41.9 179.3 50.5 105.1 22.7 0 0.0 21 -2.8 0 0.0 0 0.0 7 31
18 18 ASP D H H > TS+ 0 0 -59.4 -43.2 -178.5 45.0 114.7 27.1 0 0.0 22 -1.7 0 0.0 0 0.0 14 42
19 19 ILE I H H X TS+ 0 0 -64.9 -51.4 -179.2 45.8 114.5 21.2 15 -2.1 23 -2.1 0 0.0 0 0.0 12 51
20 20 ASN N H H X TS+ 0 0 -59.1 -42.5 -179.4 55.5 110.5 27.7 16 -2.7 24 -3.0 0 0.0 0 0.0 9 46
21 21 THR T H H X TS+ 0 0 -58.1 -42.8 177.5 51.4 106.1 27.5 17 -2.8 25 -2.5 0 0.0 0 0.0 10 42
22 22 ALA A H H X TS+ 0 0 -60.5 -50.1 -179.0 42.7 114.0 21.0 18 -1.7 26 -2.2 0 0.0 0 0.0 16 55
23 23 ILE I H H X TS+ 0 0 -63.0 -52.5 -178.0 44.9 117.3 22.1 19 -2.1 27 -2.4 0 0.0 0 0.0 13 58
24 24 GLN Q H H X TS+ 0 0 -58.1 -43.0 177.5 52.0 113.8 27.4 20 -3.0 28 -2.5 0 0.0 0 0.0 9 45
25 25 GLY G H H X TS+ 0 0 -55.3 -51.2 -178.5 48.0 109.9 25.1 21 -2.5 29 -2.4 0 0.0 0 0.0 11 49
26 26 ALA A H H X TS+ 0 0 -62.2 -42.3 -178.2 49.3 112.1 27.2 22 -2.2 30 -2.4 0 0.0 0 0.0 12 50
27 27 LEU L H H X TS+ 0 0 -65.3 -45.3 178.5 46.0 113.1 23.0 23 -2.4 31 -2.2 0 0.0 0 0.0 9 43
28 28 ASP D H H X TS+ 0 0 -60.6 -42.3 -177.5 53.8 111.4 31.6 24 -2.5 32 -1.1 0 0.0 0 0.0 8 30
29 29 ASP D H H < >>TS+ 0 0 -59.7 -50.0 -179.4 44.7 111.0 21.0 25 -2.4 34 -3.0 0 0.0 32 -0.6 11 34
30 30 VAL V H H < >5TS+ 0 0 -62.3 -41.2 -178.2 58.0 108.3 26.6 26 -2.4 33 -1.5 0 0.0 0 0.0 10 34
31 31 ALA A H H < 35TS+ 0 0 -61.8 -26.4 -178.9 38.7 114.1 42.0 27 -2.2 0 0.0 0 0.0 0 0.0 7 21
32 32 ASN N T h < <5TS- 0 0 -107.0 3.4 178.8 -111.5 114.2 73.1 28 -1.1 0 0.0 29 -0.6 0 0.0 6 16
33 33 GLY G T T <5TS+ 0 0 72.3 24.2 179.7 133.4 74.4 43.3 30 -1.5 35 -0.6 0 0.0 0 0.0 6 19
34 34 ASP D t T - 0 0 -123.5 89.9 -177.3 -144.3 24.0 148.5 33 -0.6 38 -2.3 0 0.0 0 0.0 9 35
36 36 PRO P G G > TS- 0 0 -60.3 121.7 -178.0 -11.4 83.1 112.4 0 0.0 39 -1.9 0 0.0 0 0.0 11 41
37 37 ASP D G G 3 TS- 0 0 54.9 28.7 178.8 -64.4 128.0 39.6 0 0.0 0 0.0 0 0.0 0 0.0 8 31
38 38 ASN N G G < TS+ 0 0 67.2 22.9 173.6 169.6 95.2 44.8 35 -2.3 0 0.0 0 0.0 0 0.0 6 32
39 39 TYR Y g < T + 0 0 -101.8 155.2 -4.0 66.6 44.0 141.4 36 -1.9 0 0.0 0 0.0 0 0.0 10 47
40 40 PRO P S S S- 0 0 -65.1 154.0 174.8 -170.7 72.7 57.7 0 0.0 0 0.0 0 0.0 0 0.0 12 49
41 41 HIS H E E BB - 61 0 -105.1 162.0 175.1 -99.7 30.0 138.4 61 -2.1 61 -2.7 0 0.0 0 0.0 8 38
42 42 GLN Q E E BB - 60 0 -81.1 143.0 175.5 -141.0 27.1 126.5 0 0.0 44 -0.6 0 0.0 0 0.0 8 33
43 43 TYR Y E E BB 59 0 -102.5 115.2 -176.0 999.9 999.9 161.9 59 -2.7 59 -0.6 0 0.0 0 0.0 8 47
44! 44 TYR Y 0 0 -89.9 999.9 999.9 999.9 999.9 62.2 42 -0.6 0 0.0 0 0.0 0 0.0 4 31
45! 46 GLU E 0 0 999.9 -16.4 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 24
46 47 ALA A + 0 0 -75.6 -16.8 179.8 114.2 999.9 55.7 0 0.0 0 0.0 0 0.0 0 0.0 3 15
47 48 SER S - 0 0 -61.6 131.7 -179.6 -164.9 50.9 111.2 0 0.0 0 0.0 0 0.0 0 0.0 6 23
48 49 GLU E S S S+ 0 0 -93.9 -15.9 -178.2 35.6 83.9 51.4 0 0.0 0 0.0 0 0.0 0 0.0 5 17
49 50 ASP D S S S+ 0 0 -119.0 1.7 -180.0 73.5 104.8 69.8 0 0.0 51 -0.5 0 0.0 111 -0.5 6 27
50 51 ILE I - 0 0 -121.8 120.1 -179.5 -169.5 59.4 169.0 0 0.0 52 -0.6 0 0.0 0 0.0 9 36
51 52 THR T - 0 0 -108.5 120.5 -179.4 -146.5 12.9 160.3 49 -0.5 0 0.0 0 0.0 0 0.0 9 31
52 53 LEU L - 0 0 -88.7 143.3 178.0 -159.5 10.2 131.3 50 -0.6 0 0.0 0 0.0 0 0.0 7 41
53 54 CYS C S S S+ 0 0 -104.4 23.8 178.0 74.5 73.4 89.0 95 -2.2 0 0.0 0 0.0 0 0.0 8 35
54 55 CYS C S S S- 0 0 -125.9 170.8 -178.5 -110.0 80.4 137.9 0 0.0 0 0.0 0 0.0 0 0.0 10 32
55 56 GLY G - 0 0 -79.4 -143.9 -178.2 -15.5 62.8 64.2 0 0.0 0 0.0 0 0.0 0 0.0 6 27
56 57 SER S S S S- 0 0 -62.0 155.8 178.8 -87.7 76.6 102.9 0 0.0 0 0.0 0 0.0 0 0.0 6 27
57 58 GLY G S S S+ 0 0 -79.4 -176.7 0.9 111.6 74.7 91.3 0 0.0 0 0.0 0 0.0 0 0.0 6 28
58 59 PRO P e - 0 0 -64.8 154.8 179.6 -173.9 59.7 62.3 0 0.0 89 -1.5 0 0.0 0 0.0 10 29
59 60 TRP W E E BBC - 43 88 -123.6 143.2 179.9 -157.7 8.7 160.6 43 -0.6 43 -2.7 0 0.0 0 0.0 12 42
60 61 SER S E E BBC - 42 87 -117.2 160.3 178.9 -150.9 3.1 146.9 87 -2.8 87 -2.1 0 0.0 0 0.0 12 50
61 62 GLU E E E BBC + 41 86 -136.8 139.5 -175.6 174.9 15.5 171.8 41 -2.7 41 -2.1 0 0.0 0 0.0 13 60
62 63 PHE F E E B C - 0 85 -141.8 152.3 -179.2 -85.9 39.5 168.5 85 -1.9 85 -2.9 0 0.0 0 0.0 13 59
63 64 PRO P E E B C - 0 84 -64.3 141.7 175.8 -144.5 31.7 106.1 0 0.0 65 -0.6 0 0.0 0 0.0 14 61
64 65 LEU L e + 0 0 -104.6 114.8 -178.3 152.1 37.6 164.3 83 -2.5 0 0.0 0 0.0 0 0.0 15 62
65 66 VAL V t > T - 0 0 -140.7 166.1 175.5 -95.1 46.7 157.2 63 -0.6 68 -0.5 0 0.0 0 0.0 13 50
66 67 TYR Y T T 3 TS+ 0 0 -80.0 157.9 -180.0 20.7 107.0 122.7 0 0.0 0 0.0 0 0.0 0 0.0 7 36
67 68 ASN N T T 3 TS- 0 0 49.4 49.6 -178.3 -146.0 115.7 25.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
68 69 GLY G S t < TS+ 0 0 -76.0 -178.8 1.5 86.0 75.0 89.4 65 -0.5 0 0.0 0 0.0 0 0.0 11 36
69 70 PRO P S S S- 0 0 -78.4 160.3 175.5 -116.7 74.0 58.3 0 0.0 0 0.0 0 0.0 0 0.0 12 42
70 71 TYR Y + 0 0 -54.0 139.8 177.0 177.5 40.2 103.9 0 0.0 0 0.0 0 0.0 0 0.0 12 45
71 72 TYR Y + 0 0 -150.9 140.6 179.9 176.3 13.4 171.1 0 0.0 0 0.0 0 0.0 0 0.0 8 41
72 73 SER S - 0 0 -144.8 142.5 -174.9 -154.6 15.5 163.5 0 0.0 0 0.0 0 0.0 0 0.0 10 31
73 74 SER S B B B > T - 76 0 -120.5 167.0 179.5 -97.9 32.2 144.8 76 -2.3 76 -1.5 0 0.0 0 0.0 9 19
74 75 ARG R T T 3 TS+ 0 0 -52.0 -44.6 -177.8 20.1 123.7 34.3 0 0.0 0 0.0 0 0.0 0 0.0 5 14
75 76 ASP D T T 3 TS+ 0 0 -116.1 23.3 -179.4 61.5 122.0 83.6 0 0.0 0 0.0 0 0.0 0 0.0 4 10
76 77 ASN N B B B < TS- 73 0 -147.8 84.5 -177.8 -163.9 70.4 133.9 73 -1.5 73 -2.3 0 0.0 0 0.0 6 14
77 78 TYR Y - 0 0 -76.2 132.7 177.6 -172.6 5.5 125.3 0 0.0 0 0.0 0 0.0 0 0.0 8 17
78 79 VAL V - 0 0 -126.5 129.9 -178.4 -117.4 26.9 172.7 0 0.0 0 0.0 0 0.0 0 0.0 7 26
79 80 SER S - 0 0 -67.0 136.2 175.8 -143.7 9.3 117.6 0 0.0 0 0.0 0 0.0 0 0.0 5 29
80 81 PRO P - 0 0 -71.1 -16.1 179.5 -147.3 37.7 50.1 0 0.0 0 0.0 0 0.0 0 0.0 9 39
81 82 GLY G - 0 0 76.9 -173.8 -177.6 -65.9 34.0 102.2 0 0.0 0 0.0 0 0.0 0 0.0 7 41
82 83 PRO P S e S+ 0 0 -92.0 -11.6 -173.6 87.9 102.8 54.0 0 0.0 100 -2.1 0 0.0 0 0.0 8 41
83 84 ASP D E E B D + 0 99 -101.1 143.8 -178.1 175.9 48.3 133.5 0 0.0 64 -2.5 0 0.0 0 0.0 14 58
84 85 ARG R E E BCD - 63 98 -141.6 156.4 174.1 -140.1 23.5 167.1 98 -3.0 98 -2.3 0 0.0 0 0.0 11 69
85 86 A VAL V E E BCD - 62 97 -111.4 143.9 174.5 -151.7 16.2 153.5 62 -2.9 62 -1.9 0 0.0 0 0.0 16 71
86 87 ILE I E E BCD + 61 96 -113.3 131.8 180.0 171.5 22.8 168.6 96 -3.3 95 -2.5 0 0.0 96 -1.8 14 65
87 88 TYR Y E E BCD - 60 94 -136.4 161.6 178.5 -94.1 42.9 156.3 60 -2.1 60 -2.8 0 0.0 89 -0.6 14 55
88 89 GLN Q E E >BC > T - 59 0 -78.7 114.5 -174.0 -141.1 36.9 131.7 93 -2.7 92 -3.0 0 0.0 91 -1.1 16 43
89 90 THR T T e 4 3 TS+ 0 0 -43.1 -53.0 -175.3 42.4 93.6 31.6 58 -1.5 0 0.0 87 -0.6 0 0.0 10 39
90 91 ASN N T T 4 3 TS+ 0 0 -76.4 -17.2 -177.7 24.8 128.0 47.9 0 0.0 0 0.0 0 0.0 0 0.0 5 29
91 92 THR T T T 4 < TS- 0 0 -121.2 -21.0 -175.3 -124.0 90.2 51.7 88 -1.1 0 0.0 0 0.0 0 0.0 5 30
92 93 GLY G t < T + 0 0 81.9 8.3 -179.6 160.6 52.9 60.8 88 -3.0 0 0.0 0 0.0 0 0.0 10 42
93 94 GLU E e - 0 0 -63.7 132.9 177.5 -114.8 45.1 115.3 0 0.0 88 -2.7 0 0.0 0 0.0 9 38
94 95 PHE F E E BD + 87 0 -65.7 136.8 178.5 170.4 39.9 117.1 1 -0.5 0 0.0 0 0.0 0 0.0 14 53
95 96 CYS C E E B* - 0 0 -116.4 -46.1 -179.2 -39.9 52.4 40.9 86 -2.5 53 -2.2 0 0.0 0 0.0 12 52
96 97 ALA A E E BD - 86 0 -174.5 165.2 173.1 -119.5 39.8 164.1 86 -1.8 86 -3.3 0 0.0 0 0.0 13 59
97 98 THR T E E BD + 85 0 -118.2 131.8 -179.7 178.4 37.2 165.9 0 0.0 112 -2.6 0 0.0 0 0.0 12 64
98 99 VAL V E E BDE - 84 111 -130.5 163.6 -180.0 -165.8 8.2 154.5 84 -2.3 84 -3.0 0 0.0 0 0.0 14 59
99 100 THR T E E BDE - 83 110 -150.7 154.7 174.4 -140.9 31.7 176.1 110 -2.8 110 -2.3 0 0.0 0 0.0 15 44
100 101 HIS H S e > TS+ 0 0 -82.9 -20.0 -178.4 105.6 78.4 50.2 82 -2.1 103 -1.9 0 0.0 0 0.0 12 37
101 102 THR T T T 3 TS+ 0 0 -66.7 124.9 179.2 10.3 89.7 119.8 0 0.0 0 0.0 0 0.0 0 0.0 10 34
102 103 GLY G T T 3 TS+ 0 0 86.8 4.4 178.2 133.3 96.5 56.3 0 0.0 0 0.0 0 0.0 0 0.0 8 27
103 104 ALA A t < T - 0 0 -83.2 164.9 -178.1 -116.3 66.9 116.9 100 -1.9 0 0.0 0 0.0 0 0.0 10 26
104 105 ALA A S S S+ 0 0 -76.3 -21.0 179.9 25.5 94.8 47.2 0 0.0 0 0.0 0 0.0 0 0.0 6 17
105 106 SER S S t > TS- 0 0 -136.7 164.4 179.8 -104.6 87.3 155.3 0 0.0 108 -1.2 0 0.0 0 0.0 5 12
106 107 A TYR Y T T 3 TS+ 0 0 -61.9 -29.3 -179.1 41.7 122.4 39.5 0 0.0 0 0.0 0 0.0 0 0.0 6 16
107 108 ASP D T T 3 TS+ 0 0 -96.8 0.6 -177.5 104.5 97.3 66.8 0 0.0 0 0.0 0 0.0 0 0.0 5 19
108 109 GLY G t < T - 0 0 -84.1 159.0 179.9 -148.2 55.5 114.2 105 -1.2 0 0.0 0 0.0 0 0.0 8 27
109 110 PHE F - 0 0 -129.6 151.3 175.5 -174.8 12.3 164.0 0 0.0 0 0.0 0 0.0 0 0.0 11 39
110 111 THR T E E BE - 99 0 -134.1 158.1 -178.6 -98.9 36.9 151.0 99 -2.3 99 -2.8 0 0.0 0 0.0 12 37
111 112 GLN Q E E BE - 98 0 -84.2 143.4 174.7 -121.8 32.9 124.6 49 -0.5 0 0.0 0 0.0 0 0.0 12 45
112 113 CYS C e 0 0 -74.1 160.4 -179.5 999.9 999.9 117.3 97 -2.6 0 0.0 0 0.0 0 0.0 11 45
113 114 SER S B B A 8 0 -100.9 999.9 999.9 999.9 999.9 136.0 8 -2.7 8 -3.9 0 0.0 0 0.0 5 37
1rtu-.pdb
1RTU HYDROLASE (ENDORIBONUCLEASE) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SEEEETTEEEEHHHHHHHHHHHHHHHHTT GGG SEEE SS SS SS EEEEE TTSS BTTB SEEEEEETTT EEEEEES Kabs/Sand
chirality ---------+----++++++++++++++++-++---++--- +-++---+---+---+--+-+-+-++--++------++--+--++-+-+--+--+ chirality
bends S SSS SSSSSSSSSSSSSSSSSS SSS S SS SS SS SSSS SSS S SSS S bends
turns TTTT TTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTT TTTTT T turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >>3<< >33< >33< >33< > 3-turns
bridge-2 A CCCCC DDDDD EE bridge-2
bridge-1 AAAA AAAA BBB BBB B B CCCCC D*DDDD bridge-1
sheets AAAA AAAA BBB BBBBB BBBBBB BBBBBB sheets
4-turns >>>>XXXXXXXXXX<<<< >444< 4-turns
summary eEEEETTEEEEHHHHHHHHHHHHHHHHhTtgGGGgSEEE SS SS SSeEEEEEetTTtS BTTB eEEEEEEeTTteEEEEEEe summary
sequence CDIPQSTNCGGNVYSNDDINTAIQGALDDVANGDRPDNYPHQYYEASEDITLCCGSGPWSEFPLVYNGPYYSSRDNYVSPGPDRVIYQTNTGEFCATVTH sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TT SSTT EE B Kabs/Sand
chirality ++-+-++---- chirality
bends SS SSSS bends
turns TTT TTTT turns
5-turns 5-turns
3-turns 33< >33< 3-turns
bridge-2 bridge-2
bridge-1 EE A bridge-1
sheets BB sheets
4-turns 4-turns
summary TTtStTTt EEeB summary
sequence TGAASYDGFTQCS sequence
110
Messages
chain break between 44( 44 ) and 45( 46 )