Secondary structure calculation program - copyright by David Keith Smith, 1989
1a58-.pdb
1A58 ISOMERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 177
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 MET M 0 0 999.9 -46.9 179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 16
2 2 SER S g > T - 0 0 -94.2 167.5 179.1 -113.9 999.9 116.8 0 0.0 5 -1.3 0 0.0 0 0.0 6 14
3 3 LYS K G G > TS+ 0 0 -70.6 -20.0 179.2 64.3 118.1 44.2 0 0.0 6 -1.0 0 0.0 0 0.0 7 20
4 4 LYS K G G 3 TS+ 0 0 -80.9 -2.4 179.3 73.9 86.4 61.5 0 0.0 0 0.0 0 0.0 0 0.0 4 15
5 5 ASP D G G < T + 0 0 -84.7 -11.7 -178.6 119.3 69.2 57.0 2 -1.3 0 0.0 0 0.0 0 0.0 9 26
6 6 ARG R g < T - 0 0 -65.0 122.8 -179.1 -150.8 52.5 114.3 3 -1.0 0 0.0 0 0.0 0 0.0 11 37
7 7 ARG R E E AA - 27 0 -91.9 160.5 178.5 -134.6 3.7 117.9 27 -0.7 27 -3.1 0 0.0 0 0.0 11 42
8 8 ARG R E E AAB - 26 176 -119.9 139.2 -177.5 -175.7 20.4 164.4 176 -0.7 176 -2.9 0 0.0 0 0.0 11 43
9 9 VAL V E E AAB - 25 175 -132.4 153.7 -179.1 -146.9 8.7 156.1 25 -2.5 25 -2.5 0 0.0 0 0.0 14 51
10 10 PHE F E E AAB - 24 174 -128.0 155.4 177.3 -167.2 10.6 156.6 174 -2.8 174 -1.5 0 0.0 0 0.0 14 52
11 11 LEU L E E AAB - 23 173 -137.7 116.7 177.0 -158.6 9.4 167.5 23 -1.8 23 -2.9 0 0.0 13 -0.7 13 59
12 12 ASP D E E AAB - 22 172 -95.0 118.7 -176.5 -161.8 23.6 153.8 172 -3.0 171 -1.9 0 0.0 172 -1.1 13 47
13 13 VAL V E E AAB - 21 170 -112.1 140.4 177.1 -166.0 14.0 147.5 21 -2.7 20 -2.8 11 -0.7 21 -1.3 14 50
14 14 THR T E E AAB - 19 169 -119.1 145.7 178.0 -152.6 10.0 156.0 169 -2.6 169 -2.3 0 0.0 16 -0.6 14 40
15 15 ILE I E E AAB> TS- 18 168 -118.9 108.7 -177.3 -20.4 87.1 164.7 18 -2.9 18 -1.7 0 0.0 0 0.0 12 42
16 16 ASP D T e 3 TS- 0 0 57.0 44.4 179.2 -51.1 130.1 22.7 167 -2.9 0 0.0 14 -0.6 0 0.0 8 28
17 17 GLY G T T 3 TS+ 0 0 82.5 -18.5 -179.7 116.5 114.9 79.4 0 0.0 19 -0.5 0 0.0 0 0.0 7 23
18 18 ASN N E E AA < TS- 15 0 -90.1 124.4 -179.4 -114.6 72.9 139.3 15 -1.7 15 -2.9 0 0.0 0 0.0 6 22
19 19 LEU L E E AA - 14 0 -60.2 117.8 179.1 -178.7 30.3 111.9 17 -0.5 0 0.0 0 0.0 0 0.0 8 29
20 20 ALA A E E A* - 0 0 -87.1 -29.3 179.3 -106.0 49.1 42.1 13 -2.8 0 0.0 0 0.0 0 0.0 10 36
21 21 GLY G E E AA - 13 0 136.4 -169.5 -179.2 -47.7 40.4 148.9 13 -1.3 13 -2.7 0 0.0 0 0.0 9 34
22 22 ARG R E E AA - 12 0 -111.7 132.3 177.3 -157.2 31.6 152.1 0 0.0 24 -0.6 0 0.0 0 0.0 11 41
23 23 ILE I E E AA - 11 0 -105.2 118.9 178.5 -165.0 13.8 157.7 11 -2.9 11 -1.8 0 0.0 0 0.0 15 56
24 24 VAL V E E AAC - 10 145 -108.3 130.4 -179.7 -171.2 6.2 159.3 145 -2.4 144 -3.0 22 -0.6 145 -1.3 12 46
25 25 MET M E E AAC - 9 143 -123.5 142.0 178.4 -141.2 18.1 161.2 9 -2.5 9 -2.5 0 0.0 27 -0.5 13 55
26 26 GLU E E E AAC - 8 142 -101.7 123.0 -179.5 -145.0 21.2 154.1 142 -2.8 142 -1.6 0 0.0 0 0.0 12 50
27 27 LEU L E E AAC - 7 141 -93.1 129.0 179.9 -139.3 7.6 142.4 7 -3.1 29 -1.7 25 -0.5 7 -0.7 12 55
28 28 TYR Y e > > T + 0 0 -86.8 69.0 -179.1 163.8 34.6 118.9 140 -2.5 32 -2.6 0 0.0 31 -1.8 14 45
29 29 ASN N T T 4 3 TS+ 0 0 -56.7 -27.4 -179.4 59.7 71.6 46.3 27 -1.7 0 0.0 0 0.0 0 0.0 14 38
30 30 ASP D T T 4 3 TS+ 0 0 -78.7 -17.0 -178.9 32.4 115.4 49.2 0 0.0 0 0.0 0 0.0 0 0.0 10 32
31 31 ILE I T T 4 < TS+ 0 0 -108.5 -36.7 179.5 20.5 135.2 41.5 28 -1.8 0 0.0 0 0.0 0 0.0 9 34
32 32 ALA A h X T + 0 0 -135.6 72.2 -179.4 166.8 68.9 125.3 28 -2.6 36 -2.5 0 0.0 0 0.0 11 41
33 33 PRO P H H > TS+ 0 0 -54.6 -48.4 -179.4 44.0 75.8 29.6 0 0.0 37 -2.0 0 0.0 0 0.0 9 41
34 34 ARG R H H > TS+ 0 0 -67.1 -44.8 -179.6 45.9 116.4 24.4 0 0.0 38 -2.4 0 0.0 0 0.0 8 46
35 35 THR T H H > TS+ 0 0 -65.9 -41.5 179.0 45.7 116.1 24.8 0 0.0 39 -2.3 0 0.0 0 0.0 10 58
36 36 CYS C H H X TS+ 0 0 -69.2 -37.9 179.6 50.2 113.0 30.7 32 -2.5 40 -2.8 0 0.0 0 0.0 13 64
37 37 ASN N H H X TS+ 0 0 -66.6 -43.6 179.2 50.1 110.3 22.8 33 -2.0 41 -2.6 0 0.0 0 0.0 9 56
38 38 ASN N H H X TS+ 0 0 -58.7 -49.5 -179.2 44.6 114.5 17.0 34 -2.4 42 -1.8 0 0.0 0 0.0 12 64
39 39 PHE F H H X TS+ 0 0 -61.5 -47.9 -180.0 49.4 113.1 23.7 35 -2.3 43 -1.5 0 0.0 0 0.0 9 74
40 40 LEU L H H X TS+ 0 0 -59.3 -44.0 179.3 49.5 111.5 25.7 36 -2.8 44 -1.8 0 0.0 0 0.0 11 57
41 41 MET M H H X TS+ 0 0 -65.7 -33.3 179.1 54.6 107.9 32.8 37 -2.6 45 -2.5 0 0.0 0 0.0 13 49
42 42 LEU L H H < TS+ 0 0 -70.7 -29.0 178.2 49.6 108.0 35.0 38 -1.8 59 -2.5 0 0.0 0 0.0 14 59
43 43 CYS C H H < TS+ 0 0 -75.6 -37.6 -178.6 34.9 120.4 29.3 39 -1.5 0 0.0 0 0.0 0 0.0 15 58
44 44 THR T H H < TS- 0 0 -89.7 -24.5 -179.5 -137.6 94.1 42.8 40 -1.8 0 0.0 0 0.0 0 0.0 11 42
45 45 GLY G h < > T + 0 0 76.9 10.4 -178.2 135.1 59.4 56.7 41 -2.5 48 -1.1 0 0.0 0 0.0 11 42
46 46 MET M T T 3 T + 0 0 -81.5 24.0 178.8 66.4 55.6 85.0 0 0.0 0 0.0 0 0.0 0 0.0 6 27
47 47 ALA A T T 3 TS- 0 0 -122.3 -0.4 178.6 -135.6 93.1 68.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
48 48 GLY G t < T - 0 0 89.4 -145.3 -179.4 -12.9 47.4 125.3 45 -1.1 57 -3.0 0 0.0 0 0.0 7 33
49 49 THR T B B A S- 56 0 -102.0 155.4 -180.0 -87.9 74.7 134.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
50 50 GLY G t > T - 0 0 -64.1 133.9 179.9 -139.9 26.0 109.5 55 -3.9 54 -1.9 0 0.0 0 0.0 14 35
51 51 LYS K T T 4 TS+ 0 0 -55.6 -54.5 -179.1 22.0 102.0 19.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
52 52 ILE I T T 4 TS+ 0 0 -85.1 -40.2 -179.5 38.5 133.5 29.1 0 0.0 0 0.0 0 0.0 0 0.0 7 25
53 53 SER S T T 4 TS- 0 0 -85.4 -21.8 -178.9 -144.9 86.4 46.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
54 54 GLY G t < T + 0 0 63.5 16.7 179.7 124.8 59.4 45.7 50 -1.9 0 0.0 0 0.0 0 0.0 7 23
55 55 LYS K S S S- 0 0 -107.1 155.4 -179.8 -78.2 74.2 139.2 0 0.0 50 -3.9 0 0.0 0 0.0 7 34
56 56 PRO P B B A - 49 0 -54.0 128.1 178.9 -132.8 37.7 104.7 0 0.0 58 -1.7 0 0.0 0 0.0 8 40
57 57 LEU L + 0 0 -83.9 78.1 179.3 101.5 67.2 128.8 48 -3.0 0 0.0 0 0.0 0 0.0 15 46
58 58 HIS H - 0 0 -171.3 135.8 -176.4 -135.4 68.0 157.5 56 -1.7 0 0.0 0 0.0 0 0.0 10 56
59 59 TYR Y t > T + 0 0 -60.2 -20.7 -179.0 122.6 62.6 52.8 42 -2.5 62 -2.7 0 0.0 0 0.0 14 59
60 60 LYS K T T 3 TS+ 0 0 -52.0 120.6 179.5 7.7 86.7 105.2 0 0.0 0 0.0 0 0.0 0 0.0 9 47
61 61 GLY G T T 3 TS+ 0 0 91.9 -15.2 178.9 121.8 100.6 75.8 170 -2.7 0 0.0 0 0.0 0 0.0 9 42
62 62 SER S t < T - 0 0 -74.4 174.2 -176.4 -134.2 50.6 103.1 59 -2.7 170 -2.6 0 0.0 0 0.0 12 54
63 63 THR T B e B - 169 0 -126.8 175.2 174.2 -110.6 19.2 131.4 0 0.0 65 -0.8 0 0.0 76 -0.7 13 57
64 64 PHE F E E AD + 75 0 -105.2 98.8 -177.1 175.8 40.8 162.4 168 -1.5 0 0.0 0 0.0 0 0.0 11 69
65 65 HIS H E E A* + 0 0 -86.1 -8.0 -179.0 43.8 59.6 61.0 63 -0.8 0 0.0 74 -0.7 0 0.0 12 53
66 66 ARG R E E AD + 74 0 -144.3 127.9 177.7 174.7 57.7 170.6 74 -1.4 74 -3.3 0 0.0 0 0.0 11 53
67 67 VAL V E E AD - 73 0 -135.0 130.2 179.5 -161.4 12.1 177.5 162 -2.2 69 -0.6 0 0.0 0 0.0 16 48
68 68 ILE I E E >AD > T - 72 0 -115.3 112.6 179.4 -124.2 25.8 162.0 72 -3.2 71 -2.3 0 0.0 72 -1.5 10 40
69 69 LYS K T T 4 3 TS+ 0 0 -54.3 130.6 -179.6 10.1 95.4 106.0 67 -0.6 0 0.0 0 0.0 0 0.0 7 36
70 70 ASN N T T 4 3 TS+ 0 0 77.3 0.5 -179.6 48.2 132.8 66.5 0 0.0 0 0.0 0 0.0 0 0.0 7 31
71 71 PHE F T e 4 < TS- 0 0 -133.3 -58.1 -177.9 -36.3 101.1 48.0 68 -2.3 127 -2.4 0 0.0 0 0.0 9 41
72 72 MET M E E T - 0 0 -85.4 161.5 179.9 -115.3 29.1 120.1 92 -2.3 91 -1.5 0 0.0 0 0.0 14 56
89 89 ILE I T T 3 TS+ 0 0 -70.2 -11.2 -179.9 64.6 113.7 52.5 0 0.0 0 0.0 0 0.0 0 0.0 12 46
90 90 TYR Y T T 3 TS- 0 0 -89.5 -4.8 -178.0 -90.8 123.3 59.6 0 0.0 0 0.0 0 0.0 0 0.0 8 40
91 91 GLY G S t < TS- 0 0 95.2 116.7 -178.7 -9.7 87.5 60.2 88 -1.5 0 0.0 0 0.0 0 0.0 10 35
92 92 GLY G S S S- 0 0 65.7 -140.4 179.9 -24.1 117.4 113.1 0 0.0 88 -2.3 0 0.0 0 0.0 11 38
93 93 MET M - 0 0 -103.6 162.4 178.6 -144.2 61.3 128.4 0 0.0 0 0.0 0 0.0 0 0.0 11 42
94 94 PHE F B B C - 119 0 -127.8 160.5 -178.5 -91.4 23.8 150.4 119 -2.3 119 -1.9 0 0.0 0 0.0 11 39
95 95 ASP D - 0 0 -66.4 158.4 178.1 -98.3 42.9 101.8 0 0.0 0 0.0 0 0.0 0 0.0 8 38
96 96 ASP D - 0 0 -77.0 128.8 176.5 -140.3 37.3 127.6 0 0.0 0 0.0 0 0.0 0 0.0 11 43
97 97 GLU E - 0 0 -79.1 170.8 179.9 -59.6 49.4 111.9 0 0.0 0 0.0 0 0.0 0 0.0 8 41
98 98 GLU E - 0 0 -53.9 134.2 -178.9 -120.3 53.6 105.3 0 0.0 100 -2.1 0 0.0 0 0.0 6 31
99 99 PHE F + 0 0 -77.1 57.8 -179.2 140.7 62.4 107.6 0 0.0 0 0.0 0 0.0 0 0.0 12 39
100 100 VAL V + 0 0 -64.2 -60.9 179.9 61.8 54.0 10.8 98 -2.1 0 0.0 0 0.0 0 0.0 6 33
101 101 MET M S S S- 0 0 -71.1 146.2 -178.7 -155.7 73.7 112.0 0 0.0 139 -0.5 0 0.0 0 0.0 8 44
102 102 LYS K - 0 0 -122.0 163.4 179.6 -110.6 29.8 139.3 0 0.0 104 -1.4 0 0.0 0 0.0 9 38
103 103 HIS H + 0 0 -88.1 59.2 -177.5 137.9 66.2 114.7 0 0.0 130 -2.7 0 0.0 0 0.0 12 37
104 104 ASP D + 0 0 -89.3 5.4 178.8 21.3 64.4 69.8 102 -1.4 0 0.0 0 0.0 0 0.0 7 32
105 105 GLU E S S S- 0 0 -163.7 159.4 179.9 -84.0 89.6 168.3 0 0.0 0 0.0 0 0.0 0 0.0 9 30
106 106 PRO P S S S+ 0 0 -67.5 162.7 178.5 36.7 101.5 102.2 0 0.0 0 0.0 0 0.0 0 0.0 9 42
107 107 PHE F S e S+ 0 0 65.2 37.0 178.0 149.7 75.4 35.6 126 -2.0 143 -2.9 0 0.0 0 0.0 11 51
108 108 VAL V E E AF - 142 0 -95.8 144.5 179.6 -132.0 43.9 135.4 0 0.0 126 -1.7 0 0.0 110 -0.6 14 57
109 109 VAL V E E AFG + 141 125 -103.3 120.4 -177.1 171.1 35.3 157.5 141 -2.6 140 -2.5 0 0.0 141 -1.4 14 71
110 110 SER S E E AFG - 139 124 -129.6 159.8 -179.6 -100.4 34.5 149.7 124 -2.6 124 -2.5 108 -0.6 0 0.0 12 68
111 111 MET M E E A G - 0 123 -84.2 130.0 176.1 -142.6 27.0 131.3 138 -2.2 0 0.0 0 0.0 0 0.0 13 67
112 112 ALA A e + 0 0 -82.4 149.1 179.0 169.1 32.7 124.5 122 -1.8 120 -0.5 0 0.0 0 0.0 11 60
113 113 ASN N - 0 0 -152.6 177.6 179.9 -129.6 45.9 158.9 0 0.0 0 0.0 0 0.0 0 0.0 11 44
114 114 LYS K S S S- 0 0 -124.2 36.2 -178.8 -46.9 84.5 100.9 0 0.0 0 0.0 0 0.0 0 0.0 6 34
115 115 GLY G S t > TS- 0 0 122.4 175.9 -179.9 -15.4 99.9 128.1 0 0.0 118 -0.8 0 0.0 0 0.0 6 25
116 116 PRO P T T 3 TS+ 0 0 -54.1 137.3 178.5 2.7 126.6 99.6 0 0.0 0 0.0 0 0.0 0 0.0 8 22
117 117 ASN N T T 3 TS+ 0 0 54.6 47.6 180.0 122.0 91.4 30.8 0 0.0 0 0.0 0 0.0 0 0.0 9 31
118 118 THR T t < T + 0 0 -129.9 40.2 179.4 151.1 28.2 98.7 115 -0.8 0 0.0 0 0.0 0 0.0 11 38
119 119 ASN N B B C + 94 0 -76.3 130.1 179.1 147.6 7.4 125.1 94 -1.9 94 -2.3 0 0.0 0 0.0 14 51
120 120 GLY G - 0 0 -123.0 -104.5 179.4 -57.2 67.9 71.3 112 -0.5 0 0.0 0 0.0 0 0.0 12 62
121 121 SER S S S S+ 0 0 -127.4 -10.3 -179.2 107.7 95.1 63.9 0 0.0 0 0.0 0 0.0 0 0.0 14 71
122 122 GLN Q e + 0 0 -78.1 140.5 -178.2 167.3 41.3 121.5 0 0.0 112 -1.8 0 0.0 0 0.0 14 65
123 123 PHE F E E AEG - 75 111 -144.1 168.0 177.4 -146.9 20.4 156.3 75 -1.9 75 -2.2 0 0.0 0 0.0 11 71
124 124 PHE F E E AEG - 74 110 -142.0 150.7 178.4 -144.8 7.7 166.7 110 -2.5 110 -2.6 0 0.0 126 -0.5 12 70
125 125 ILE I E E AEG - 73 109 -116.7 118.2 -179.7 -144.4 23.6 170.9 73 -2.3 73 -1.4 0 0.0 0 0.0 12 68
126 126 THR T E E AE - 72 0 -79.0 161.1 179.5 -161.0 12.3 112.5 108 -1.7 107 -2.0 124 -0.5 0 0.0 13 55
127 127 THR T S e S+ 0 0 -124.5 6.3 177.8 26.1 77.7 73.4 71 -2.4 0 0.0 0 0.0 0 0.0 12 45
128 128 THR T S S S- 0 0 -158.6 158.6 179.5 -75.8 100.9 161.3 0 0.0 0 0.0 0 0.0 0 0.0 9 35
129 129 PRO P - 0 0 -62.1 149.9 -178.6 -176.8 41.7 108.2 0 0.0 0 0.0 0 0.0 0 0.0 9 31
130 130 ALA A g > T + 0 0 -148.5 64.4 -179.8 164.7 14.6 110.5 103 -2.7 133 -2.3 0 0.0 0 0.0 10 34
131 131 PRO P G G > TS+ 0 0 -56.3 -21.3 179.6 72.4 72.1 47.1 0 0.0 134 -1.3 0 0.0 0 0.0 8 28
132 132 HIS H G G 3 TS+ 0 0 -70.0 -14.7 179.0 57.4 92.6 48.9 0 0.0 0 0.0 0 0.0 0 0.0 4 22
133 133 LEU L G G > X TS+ 0 0 -91.4 -7.7 178.5 115.1 81.1 58.4 130 -2.3 137 -2.1 0 0.0 136 -1.5 8 39
134 134 ASN N T g 4 < TS+ 0 0 -63.1 141.1 -179.8 19.4 79.7 111.3 131 -1.3 0 0.0 0 0.0 0 0.0 11 34
135 135 ASN N T T 4 3 TS+ 0 0 71.8 13.2 178.2 64.0 122.0 52.9 0 0.0 0 0.0 0 0.0 0 0.0 6 31
136 136 ILE I T T 4 < TS+ 0 0 -127.7 -43.6 -179.8 38.3 102.8 57.4 133 -1.5 0 0.0 0 0.0 0 0.0 8 34
137 137 HIS H S t < TS- 0 0 -118.8 130.8 179.9 -125.1 81.5 162.3 133 -2.1 139 -0.5 0 0.0 0 0.0 12 48
138 138 VAL V e - 0 0 -77.6 117.9 178.3 -151.7 20.5 130.2 0 0.0 111 -2.2 0 0.0 0 0.0 15 56
139 139 VAL V E E A F + 0 110 -88.7 130.9 -177.2 157.4 28.8 141.6 101 -0.5 0 0.0 137 -0.5 0 0.0 13 62
140 140 PHE F E E A * + 0 0 -135.9 -2.7 -179.2 21.3 52.7 66.0 109 -2.5 28 -2.5 0 0.0 0 0.0 16 62
141 141 GLY G E E ACF - 27 109 -157.1 179.4 -179.4 -139.4 52.6 161.6 109 -1.4 109 -2.6 0 0.0 0 0.0 12 61
142 142 LYS K E E ACF - 26 108 -148.6 140.5 177.6 -114.3 28.8 172.9 26 -1.6 26 -2.8 0 0.0 0 0.0 10 55
143 143 VAL V E E AC + 25 0 -76.1 129.5 -179.7 178.1 31.1 130.7 107 -2.9 0 0.0 0 0.0 0 0.0 13 50
144 144 VAL V E E A* + 0 0 -106.2 -23.3 177.7 7.6 65.9 49.5 24 -3.0 0 0.0 0 0.0 0 0.0 9 36
145 145 SER S E E AC S+ 24 0 -154.3 153.5 -178.7 44.9 111.8 167.9 24 -1.3 24 -2.4 0 0.0 0 0.0 8 32
146 146 GLY G h > > T + 0 0 82.1 23.3 178.2 141.9 57.9 40.6 0 0.0 150 -1.1 0 0.0 149 -0.6 11 38
147 147 GLN Q H H > 3 TS+ 0 0 -68.6 -19.9 177.4 61.0 70.1 39.7 0 0.0 151 -1.6 0 0.0 0 0.0 10 40
148 148 GLU E H H > 3 TS+ 0 0 -75.8 -27.1 177.0 53.7 99.1 39.4 0 0.0 152 -1.5 0 0.0 0 0.0 6 38
149 149 VAL V H H > < TS+ 0 0 -75.0 -26.6 176.5 55.4 106.0 34.1 146 -0.6 153 -1.9 0 0.0 0 0.0 11 42
150 150 VAL V H H X TS+ 0 0 -67.6 -45.8 -179.9 43.8 110.1 19.6 146 -1.1 154 -2.4 0 0.0 0 0.0 11 54
151 151 THR T H H X TS+ 0 0 -70.3 -27.8 177.3 58.2 109.0 34.9 147 -1.6 155 -1.6 0 0.0 0 0.0 9 44
152 152 LYS K H H < TS+ 0 0 -63.4 -46.9 179.3 41.8 111.2 19.6 148 -1.5 0 0.0 0 0.0 0 0.0 9 44
153 153 ILE I H H < > TS+ 0 0 -65.7 -42.1 -178.7 59.0 110.5 25.5 149 -1.9 156 -1.5 0 0.0 0 0.0 11 52
154 154 GLU E H H < 3 TS+ 0 0 -59.1 -34.1 -178.6 49.2 104.3 37.7 150 -2.4 0 0.0 0 0.0 0 0.0 13 47
155 155 TYR Y T h < 3 TS+ 0 0 -95.4 15.7 178.9 124.6 81.6 75.6 151 -1.6 0 0.0 0 0.0 0 0.0 9 36
156 156 LEU L S t < TS- 0 0 -74.1 146.3 179.8 -93.6 74.4 117.0 153 -1.5 0 0.0 0 0.0 0 0.0 10 39
157 157 LYS K - 0 0 -62.0 131.4 -179.6 -170.0 51.7 111.5 0 0.0 165 -2.8 0 0.0 0 0.0 7 28
158 158 THR T B B D - 164 0 -122.3 167.7 177.5 -123.7 18.2 139.8 0 0.0 0 0.0 0 0.0 0 0.0 10 31
159 159 ASN N t > T - 0 0 -96.2 -174.4 -178.4 -79.7 50.2 110.4 163 -2.0 162 -1.9 0 0.0 0 0.0 8 20
160 160 SER S T T 3 TS+ 0 0 -63.1 -20.8 179.0 58.1 129.6 47.2 0 0.0 0 0.0 0 0.0 0 0.0 5 16
161 161 LYS K T T 3 TS- 0 0 -91.0 9.9 -179.6 -112.1 118.0 73.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
162 162 ASN N S t < TS+ 0 0 68.2 14.3 179.3 143.2 71.8 52.8 159 -1.9 67 -2.2 0 0.0 0 0.0 9 32
163 163 ARG R - 0 0 -86.3 131.2 179.7 -111.9 56.8 134.6 0 0.0 159 -2.0 0 0.0 0 0.0 10 38
164 164 PRO P B B D - 158 0 -62.2 141.6 178.8 -139.6 13.8 110.4 0 0.0 0 0.0 0 0.0 0 0.0 13 39
165 165 LEU L S S S+ 0 0 -67.9 -38.9 179.1 66.7 86.6 27.1 157 -2.8 0 0.0 0 0.0 0 0.0 8 31
166 166 ALA A S S S- 0 0 -80.2 159.2 178.4 -102.2 98.5 111.3 0 0.0 168 -0.8 0 0.0 0 0.0 8 34
167 167 ASP D e - 0 0 -85.6 109.0 179.7 -167.0 33.4 140.1 0 0.0 16 -2.9 0 0.0 169 -0.9 10 39
168 168 VAL V E E AB + 15 0 -100.2 103.3 -176.8 178.5 19.0 149.5 166 -0.8 64 -1.5 0 0.0 0 0.0 13 53
169 169 VAL V E E ABB - 14 63 -115.0 141.4 176.8 -129.5 37.5 149.8 14 -2.3 14 -2.6 167 -0.9 171 -1.3 13 51
170 170 ILE I E E AB + 13 0 -84.4 95.5 -179.4 179.6 30.3 138.1 62 -2.6 61 -2.7 0 0.0 0 0.0 14 52
171 171 LEU L E E A* + 0 0 -61.1 -58.1 179.0 4.8 66.4 15.0 12 -1.9 0 0.0 169 -1.3 0 0.0 10 38
172 172 ASN N E E AB + 12 0 -128.8 157.8 177.6 170.6 66.4 155.8 12 -1.1 12 -3.0 0 0.0 0 0.0 10 39
173 173 CYS C E E AB + 11 0 -161.2 153.7 -179.6 110.7 18.9 167.0 0 0.0 0 0.0 0 0.0 0 0.0 13 46
174 174 GLY G E E AB - 10 0 167.6 -163.5 -179.0 -46.4 58.0 169.9 10 -1.5 10 -2.8 0 0.0 0 0.0 10 39
175 175 GLU E E E AB - 9 0 -102.6 153.2 179.6 -152.8 38.6 130.2 0 0.0 0 0.0 0 0.0 0 0.0 11 40
176 176 LEU L E E AB 8 0 -117.3 161.5 179.6 999.9 999.9 142.6 8 -2.9 8 -0.7 0 0.0 0 0.0 7 28
177 177 VAL V 0 0 -76.2 999.9 999.9 999.9 999.9 65.1 0 0.0 0 0.0 0 0.0 0 0.0 4 19
1a58-.pdb
1A58 ISOMERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand GGG EEEEEEEEETTEEEEEEEEEE TTT HHHHHHHHHHHH TT B TTT SB TT BEEEEETTTEEEE SSSSSS TTSS B Kabs/Sand
chirality -+++-----------+----------++++++++++++++++-++----++-+--+-+++--+++--++---++++++-+-+++---+---------++ chirality
bends SS SSSS SSS SSSSSSSSSSSS S S SSS S SS SSS SSSSSS SSSS bends
turns TTTTT TTTT TTTTTTTTTTTTTTTTTTTTT TTTTT TTTT TTTTT TTTT turns
5-turns 5-turns
3-turns >>3<< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 BBBBBBBB CCCC EEEE bridge-2
bridge-1 AAAAAAAAA AA*AAAAAAA A A BD*DDD DDDD C bridge-1
sheets AAAAAAAAA AAAAAAAAAA AAAAA AAAA sheets
4-turns >444X>>>XXXXXX<<<< >444< >444< 4-turns
summary gGGGgEEEEEEEEEeTEEEEEEEEEEeTTThHHHHHHHHHHHHhTTtBtTTTtSB tTTteEEEEETTeEEEEe SSSSSS tTTtS B summary
sequence MSKKDRRRVFLDVTIDGNLAGRIVMELYNDIAPRTCNNFLMLCTGMAGTGKISGKPLHYKGSTFHRVIKNFMIQGGDFTKGDGTGGESIYGGMFDDEEFV sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S SSSEEEE SSTT B S EEEESS GGGTTTS EEEEEEE HHHHHHHHTS B TTS BSS EEEEEEEEE Kabs/Sand
chirality --++-++-+--+---++++-++----+--+++++++--++--+++++++++++++----+-+--+--+-++++-- chirality
bends S SSS SSSS S SS SSSSSSS S SSSSSSSSSS SSS SS bends
turns TTTT TTTTTTTT TTTTTTTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >>3X<3< >33< >33< >33< 3-turns
bridge-2 GGG GGG F*FF B bridge-2
bridge-1 FFF C EEEE CCC*C D D BBB*BBBBB bridge-1
sheets AAAA AAAA AAAAAAA AAAAAAAAA sheets
4-turns >444< >>>>XX<<<< 4-turns
summary S SSeEEEEe StTTtB SeEEEEeS gGGGgTTteEEEEEEEhHHHHHHHHht BtTTt BSSeEEEEEEEEE summary
sequence MKHDEPFVVSMANKGPNTNGSQFFITTTPAPHLNNIHVVFGKVVSGQEVVTKIEYLKTNSKNRPLADVVILNCGELV sequence
110 120 130 140 150 160 170