Secondary structure calculation program - copyright by David Keith Smith, 1989
1gd1O.pdb
1GD1 OXIDOREDUCTASE(ALDEHYDE(D)-NAD(A)) $HOLO-*D-*GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE (BACILLUS $STEAROTHERMOPHILUS /NCA$ 15
Sequence length - 334
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 O 0 ALA A 0 0 999.9 -64.2 178.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 31
2 O 1 VAL V E E Aa - 26 0 -75.7 127.1 -178.0 -129.8 999.9 127.5 25 -1.9 27 -1.7 0 0.0 0 0.0 11 43
3 O 2 LYS K E E Aa - 27 0 -83.2 135.0 -176.0 -166.1 26.2 126.0 0 0.0 90 -1.9 0 0.0 91 -1.9 12 51
4 O 3 VAL V E E Aab - 28 91 -123.7 144.8 172.5 -163.0 11.5 159.5 27 -2.7 29 -2.8 0 0.0 30 -1.1 14 69
5 O 4 GLY G E E Aab - 30 92 -122.2 146.6 178.6 -146.2 12.2 159.6 91 -2.6 93 -2.9 0 0.0 7 -0.5 15 73
6 O 5 ILE I E E Aab - 31 93 -116.0 124.5 178.6 -157.2 2.7 163.8 30 -1.9 32 -2.3 0 0.0 8 -0.7 14 77
7 O 6 ASN N E E Aab S+ 32 94 -101.2 110.7 -179.8 23.4 78.0 157.3 93 -3.7 95 -2.6 5 -0.5 0 0.0 13 67
8 O 7 GLY G e - 0 0 99.4 95.6 -174.8 -151.2 68.5 39.8 32 -3.2 10 -1.1 6 -0.7 0 0.0 12 58
9 O 8 PHE F + 0 0 -93.4 52.2 -176.1 117.8 56.0 116.4 0 0.0 0 0.0 0 0.0 0 0.0 14 60
10 O 9 GLY G S h > TS- 0 0 -95.8 -145.8 179.9 -46.8 86.0 78.6 8 -1.1 14 -2.5 0 0.0 0 0.0 8 54
11 O 10 ARG R H H > TS+ 0 0 -59.3 -49.4 175.1 34.5 142.5 17.2 0 0.0 15 -1.6 0 0.0 0 0.0 7 58
12 O 11 ILE I H H > TS+ 0 0 -72.3 -47.4 -178.8 51.6 117.5 22.5 0 0.0 16 -3.2 0 0.0 0 0.0 11 62
13 O 12 GLY G H H > TS+ 0 0 -57.6 -40.2 -179.1 43.8 114.3 22.5 0 0.0 17 -2.1 0 0.0 0 0.0 14 64
14 O 13 ARG R H H X TS+ 0 0 -72.9 -34.4 176.7 49.1 114.7 23.9 10 -2.5 18 -2.4 0 0.0 0 0.0 10 68
15 O 14 ASN N H H X TS+ 0 0 -70.4 -39.2 175.1 51.1 110.8 30.5 11 -1.6 19 -2.5 0 0.0 0 0.0 12 62
16 O 15 VAL V H H X TS+ 0 0 -64.1 -40.5 178.6 51.8 108.9 20.3 12 -3.2 20 -2.5 0 0.0 0 0.0 13 65
17 O 16 PHE F H H X TS+ 0 0 -59.4 -50.2 177.8 48.9 109.6 17.3 13 -2.1 21 -1.3 0 0.0 0 0.0 9 73
18 O 17 ARG R H H < TS+ 0 0 -58.0 -44.2 -179.5 47.8 112.9 23.8 14 -2.4 0 0.0 0 0.0 0 0.0 8 60
19 O 18 ALA A H H < > TS+ 0 0 -65.6 -36.6 -176.7 56.9 106.6 27.2 15 -2.5 22 -1.4 0 0.0 0 0.0 12 51
20 O 19 ALA A H H < > TS+ 0 0 -69.1 -22.8 174.4 72.1 90.8 41.5 16 -2.5 23 -1.8 0 0.0 0 0.0 12 53
21 O 20 LEU L T h < 3 TS+ 0 0 -60.6 -22.7 178.6 44.1 102.5 42.6 17 -1.3 0 0.0 0 0.0 0 0.0 7 47
22 O 21 LYS K T T < TS+ 0 0 -103.4 3.7 -176.4 99.5 93.3 74.5 19 -1.4 0 0.0 0 0.0 0 0.0 6 32
23 O 22 ASN N t < T - 0 0 -101.2 130.8 -178.1 -162.4 54.3 144.5 20 -1.8 0 0.0 0 0.0 0 0.0 9 32
24 O 23 PRO P S S S+ 0 0 -69.5 -42.8 -168.9 52.5 85.9 20.2 0 0.0 0 0.0 0 0.0 0 0.0 6 26
25 O 24 ASP D S e S+ 0 0 -75.0 -23.1 -177.3 45.5 104.1 65.1 0 0.0 2 -1.9 0 0.0 0 0.0 8 35
26 O 25 ILE I E E Aa - 2 0 -128.0 162.7 -179.9 -163.3 56.8 147.0 0 0.0 0 0.0 0 0.0 0 0.0 13 46
27 O 26 GLU E E E Aa - 3 0 -148.9 121.4 179.8 -136.5 17.9 159.8 2 -1.7 4 -2.7 0 0.0 29 -0.5 12 50
28 O 27 VAL V E E Aa + 4 0 -83.3 122.2 -178.7 167.5 29.4 138.8 0 0.0 0 0.0 0 0.0 0 0.0 12 63
29 O 28 VAL V E E A* + 0 0 -111.0 -15.9 -178.3 17.5 59.1 55.1 4 -2.8 72 -2.7 27 -0.5 0 0.0 11 55
30 O 29 ALA A E E Aac - 5 72 -158.2 149.5 175.7 -163.9 54.8 168.5 4 -1.1 6 -1.9 0 0.0 0 0.0 11 65
31 O 30 VAL V E E Aac - 6 73 -129.8 156.8 175.8 -153.9 7.7 163.5 72 -2.6 74 -2.7 0 0.0 0 0.0 14 67
32 O 31 ASN N E E Aac + 7 74 -133.1 137.2 174.8 137.8 28.2 172.4 6 -2.3 8 -3.2 0 0.0 0 0.0 13 60
33 O 32 ASP D e - 0 0 -150.1 -160.7 179.4 -94.9 60.5 132.8 74 -1.7 0 0.0 0 0.0 0 0.0 12 49
34 O 33 LEU L S S S+ 0 0 -115.2 31.9 -177.4 63.5 94.4 103.6 0 0.0 0 0.0 0 0.0 0 0.0 7 33
35 O 34 THR T S S S- 0 0 -148.4 -172.8 -175.2 -78.2 84.7 144.2 0 0.0 0 0.0 0 0.0 0 0.0 7 34
36 O 36 ASP D h > T - 0 0 -93.5 164.5 -178.1 -112.2 38.1 116.2 0 0.0 40 -2.1 0 0.0 0 0.0 9 32
37 O 37 ALA A H H > TS+ 0 0 -63.1 -33.2 -179.4 59.1 116.3 38.6 0 0.0 41 -2.4 0 0.0 0 0.0 11 37
38 O 38 ASN N H H > TS+ 0 0 -64.2 -48.8 177.8 44.7 107.9 26.9 0 0.0 42 -1.9 0 0.0 0 0.0 7 32
39 O 39 THR T H H > TS+ 0 0 -63.3 -48.1 -179.7 48.3 115.1 22.5 0 0.0 43 -2.4 0 0.0 0 0.0 8 33
40 O 40 LEU L H H X TS+ 0 0 -59.4 -41.9 179.6 51.8 109.6 30.2 36 -2.1 44 -1.7 0 0.0 0 0.0 10 48
41 O 41 ALA A H H X TS+ 0 0 -63.2 -39.6 -178.7 49.3 111.2 28.1 37 -2.4 45 -1.8 0 0.0 0 0.0 12 50
42 O 42 HIS H H H X TS+ 0 0 -65.5 -46.8 -178.4 46.1 112.6 20.7 38 -1.9 46 -2.2 0 0.0 0 0.0 8 35
43 O 43 LEU L H H < TS+ 0 0 -65.2 -34.2 -179.5 50.5 112.6 39.9 39 -2.4 0 0.0 0 0.0 0 0.0 8 43
44 O 44 LEU L H H < TS+ 0 0 -72.5 -39.8 178.7 46.7 113.0 31.5 40 -1.7 0 0.0 0 0.0 0 0.0 9 51
45 O 45 LYS K H H < TS+ 0 0 -66.3 -51.4 -174.4 40.9 115.6 28.7 41 -1.8 53 -2.6 0 0.0 47 -0.6 9 35
46 O 46 TYR Y E E BD T - 51 0 -119.8 122.9 -178.9 -154.0 21.7 165.1 51 -0.9 51 -2.0 45 -0.6 0 0.0 10 33
48 O 48 SER S T T 4 TS+ 0 0 -59.2 -32.8 -178.1 31.6 99.0 47.3 46 -0.5 0 0.0 0 0.0 0 0.0 5 28
49 O 49 VAL V T T 4 TS+ 0 0 -95.2 -43.5 -176.7 29.1 130.9 38.7 0 0.0 0 0.0 0 0.0 0 0.0 6 38
50 O 50 HIS H T T 4 TS- 0 0 -104.3 5.8 178.5 -132.0 100.1 67.6 0 0.0 0 0.0 0 0.0 0 0.0 7 41
51 O 51 GLY G E E T - 63 0 -122.9 103.1 -177.7 -62.8 65.3 163.5 63 -3.7 63 -2.7 0 0.0 0 0.0 8 26
61 O 61 GLY G T T 3 TS- 0 0 60.0 -109.0 -176.2 -10.7 123.0 111.8 59 -0.6 0 0.0 0 0.0 0 0.0 4 23
62 O 62 ASN N T T 3 TS+ 0 0 -98.1 -6.6 -179.2 83.1 124.8 63.9 0 0.0 0 0.0 0 0.0 0 0.0 9 31
63 O 63 ASN N E E AE < TS- 60 0 -104.9 153.6 174.7 -127.1 72.3 136.6 60 -2.7 60 -3.7 0 0.0 0 0.0 11 37
64 O 64 LEU L E E AEF - 59 71 -91.2 140.3 175.8 -152.8 20.4 138.2 71 -2.1 71 -3.8 0 0.0 0 0.0 14 44
65 O 65 VAL V E E AEF - 58 70 -121.9 120.3 -177.4 -177.2 13.9 171.6 58 -3.5 58 -2.7 0 0.0 67 -0.5 13 38
66 O 66 VAL V E E AEF> TS- 57 69 -124.7 105.1 178.5 -24.2 72.3 159.6 69 -3.1 69 -1.1 0 0.0 0 0.0 11 42
67 O 67 ASN N T e 3 TS- 0 0 60.4 47.9 -177.5 -48.2 128.1 24.5 56 -2.4 69 -0.5 65 -0.5 0 0.0 7 27
68 O 68 GLY G T T 3 TS+ 0 0 84.4 -41.4 179.7 113.3 115.7 103.4 0 0.0 0 0.0 0 0.0 0 0.0 6 21
69 O 69 LYS K E E AF < T - 66 0 -69.0 134.7 177.9 -131.8 63.3 110.8 66 -1.1 66 -3.1 67 -0.5 0 0.0 6 32
70 O 70 GLU E E E AF - 65 0 -87.0 131.3 179.8 -163.4 17.3 130.2 0 0.0 0 0.0 0 0.0 0 0.0 10 34
71 O 71 ILE I E E AF - 64 0 -114.8 130.6 179.8 -128.5 19.3 173.8 64 -3.8 64 -2.1 0 0.0 0 0.0 12 50
72 O 72 ILE I E E Ac - 30 0 -81.1 134.4 177.4 -154.1 18.3 128.5 29 -2.7 31 -2.6 0 0.0 74 -0.6 10 50
73 O 73 VAL V E E Ac - 31 0 -108.6 126.5 174.5 -177.1 12.9 156.7 0 0.0 0 0.0 0 0.0 0 0.0 13 52
74 O 74 LYS K E E Ac - 32 0 -109.9 164.9 178.9 -158.6 18.0 136.6 31 -2.7 33 -1.7 72 -0.6 0 0.0 9 50
75 O 75 ALA A + 0 0 -143.9 53.1 -178.3 146.6 37.1 109.2 0 0.0 77 -0.6 0 0.0 0 0.0 9 36
76 O 76 GLU E - 0 0 -104.6 110.5 176.7 -165.0 36.0 150.8 0 0.0 0 0.0 0 0.0 0 0.0 10 34
77 O 77 ARG R S S S+ 0 0 -58.8 -32.0 -177.3 65.9 79.6 41.4 75 -0.6 0 0.0 0 0.0 0 0.0 6 31
78 O 78 ASP D g > T - 0 0 -106.0 117.6 -175.7 -153.3 69.7 156.7 0 0.0 81 -1.7 0 0.0 0 0.0 6 35
79 O 79 PRO P G G > TS+ 0 0 -57.8 -32.8 -179.7 68.1 93.4 39.8 0 0.0 82 -2.1 0 0.0 0 0.0 10 52
80 O 80 GLU E G G 3 TS+ 0 0 -58.2 -30.1 176.9 53.3 96.6 38.5 0 0.0 0 0.0 0 0.0 0 0.0 9 35
81 O 81 ASN N G G < TS+ 0 0 -86.6 6.2 -173.7 99.6 80.6 76.7 78 -1.7 0 0.0 0 0.0 0 0.0 7 33
82 O 82 LEU L g < T - 0 0 -72.1 -32.3 175.8 -152.5 67.2 38.0 79 -2.1 0 0.0 0 0.0 0 0.0 10 47
83 O 83 ALA A g > > T + 0 0 61.8 46.6 179.1 164.9 28.4 26.0 0 0.0 87 -0.7 0 0.0 86 -0.5 9 40
84 O 84 TRP W G G 4 >>T + 0 0 -59.9 -45.4 -178.3 61.9 67.6 26.9 111 -0.6 89 -1.6 0 0.0 87 -1.0 13 45
85 O 85 GLY G G G 4 >5TS+ 0 0 -52.2 -38.4 -175.3 58.4 95.0 35.4 111 -2.2 88 -1.2 0 0.0 0 0.0 10 35
86 O 86 GLU E G G 4 <5TS+ 0 0 -66.7 -30.6 -179.7 40.1 112.1 39.5 83 -0.5 0 0.0 0 0.0 0 0.0 7 26
87 O 87 ILE I G G < <5TS- 0 0 -102.9 8.5 177.8 -112.0 116.6 82.2 84 -1.0 0 0.0 83 -0.7 0 0.0 6 35
88 O 88 GLY G T g <5T + 0 0 74.5 14.8 179.2 161.1 55.0 58.9 85 -1.2 0 0.0 0 0.0 0 0.0 8 35
89 O 89 VAL V t a > TS- 123 0 -92.9 140.3 -178.0 -123.4 86.5 145.9 0 0.0 105 -2.6 0 0.0 104 -1.1 10 36
102 O 102 ARG R H H > 3 TS+ 0 0 -51.7 -42.4 178.5 58.7 110.6 31.0 123 -2.9 106 -3.1 0 0.0 0 0.0 13 43
103 O 103 GLU E H H 4 3 TS+ 0 0 -55.1 -42.6 -179.7 40.8 111.2 31.3 0 0.0 0 0.0 0 0.0 0 0.0 6 33
104 O 104 ASP D H H 4 X TS+ 0 0 -75.1 -47.0 179.3 48.6 116.2 21.9 101 -1.1 107 -1.3 0 0.0 0 0.0 8 44
105 O 105 ALA A H H < > TS+ 0 0 -64.8 -31.0 178.7 67.8 99.7 37.1 101 -2.6 108 -1.5 0 0.0 0 0.0 15 54
106 O 106 ALA A T h X > TS+ 0 0 -63.0 -18.4 175.1 80.2 80.0 40.9 102 -3.1 110 -1.8 0 0.0 109 -1.1 10 47
107 O 107 LYS K H H > < TS+ 0 0 -56.4 -32.2 176.5 58.7 86.1 38.7 104 -1.3 111 -1.9 0 0.0 0 0.0 10 46
108 O 108 HIS H H H 4 <>TS+ 0 0 -64.5 -34.3 177.5 51.1 104.1 32.1 105 -1.5 113 -2.3 0 0.0 0 0.0 14 55
109 O 109 LEU L H H 4 X5TS+ 0 0 -65.6 -45.5 174.7 51.6 107.7 23.8 106 -1.1 112 -1.6 0 0.0 0 0.0 11 47
110 O 110 GLU E H H < 35TS+ 0 0 -58.6 -43.2 179.5 56.2 106.6 26.2 106 -1.8 0 0.0 0 0.0 0 0.0 8 31
111 O 111 ALA A T h < 35TS- 0 0 -72.3 4.1 175.6 -88.3 131.6 70.7 107 -1.9 85 -2.2 0 0.0 84 -0.6 13 41
112 O 112 GLY G T T <5TS+ 0 0 110.1 -5.5 -178.4 125.9 84.3 65.4 109 -1.6 0 0.0 0 0.0 0 0.0 12 36
113 O 113 ALA A t > T - 0 0 -123.6 106.4 179.3 -119.6 37.6 169.6 0 0.0 133 -2.8 0 0.0 134 -1.9 13 65
131 O 130 MET M T T 4 3 TS+ 0 0 -54.3 127.5 -176.3 18.7 98.7 106.7 0 0.0 0 0.0 0 0.0 0 0.0 11 59
132 O 131 GLY G T T 4 3 TS+ 0 0 88.9 -4.2 -178.3 62.7 123.1 74.3 0 0.0 0 0.0 0 0.0 0 0.0 8 54
133 O 132 VAL V T T 4 < TS- 0 0 -111.8 -47.8 -177.3 -10.8 124.1 38.0 130 -2.8 0 0.0 0 0.0 0 0.0 11 55
134 O 133 ASN N S g < > TS+ 0 0 -145.9 29.3 179.6 122.9 81.2 79.7 130 -1.9 137 -2.4 0 0.0 0 0.0 11 46
135 O 134 GLN Q G G > TS+ 0 0 -62.6 -26.4 178.3 69.4 73.8 31.3 0 0.0 138 -2.3 0 0.0 0 0.0 9 46
136 O 135 ASP D G G 3 TS+ 0 0 -59.6 -25.0 177.1 65.1 88.4 44.5 0 0.0 0 0.0 0 0.0 0 0.0 4 33
137 O 136 LYS K G G < TS+ 0 0 -74.9 -8.3 179.7 111.2 77.4 58.9 134 -2.4 0 0.0 0 0.0 0 0.0 6 32
138 O 137 TYR Y g < T - 0 0 -71.2 131.1 176.3 -162.0 51.9 120.3 135 -2.3 0 0.0 0 0.0 0 0.0 9 41
139 O 138 ASP D t > T - 0 0 -116.7 122.2 -178.3 -152.4 11.4 165.3 0 0.0 143 -1.9 0 0.0 0 0.0 6 31
140 O 138A PRO P T T 4 TS+ 0 0 -62.6 -24.3 179.7 42.0 96.9 47.0 0 0.0 0 0.0 0 0.0 0 0.0 10 32
141 O 139 LYS K T T 4 TS+ 0 0 -88.6 -49.9 -175.8 38.0 120.4 23.6 0 0.0 0 0.0 0 0.0 0 0.0 5 21
142 O 140 ALA A T T 4 TS+ 0 0 -77.7 -22.5 -170.4 64.1 107.4 57.2 0 0.0 144 -0.6 0 0.0 0 0.0 6 28
143 O 141 HIS H t < T + 0 0 -117.7 117.5 -179.3 144.8 41.1 160.6 139 -1.9 0 0.0 0 0.0 0 0.0 10 44
144 O 142 HIS H e + 0 0 -115.7 -31.9 -178.8 50.3 70.0 51.6 142 -0.6 116 -3.1 0 0.0 146 -0.6 10 52
145 O 143 VAL V E E Ah S- 116 0 -115.4 107.3 -171.3 -179.4 74.8 167.2 0 0.0 126 -2.4 0 0.0 127 -1.0 14 57
146 O 144 ILE I E E Ahi - 117 127 -116.3 134.2 177.7 -145.7 19.9 158.7 116 -3.0 118 -2.9 144 -0.6 0 0.0 14 65
147 O 145 SER S E E Ahi - 118 128 -100.3 137.4 176.1 -158.6 4.1 149.0 127 -2.3 129 -3.1 0 0.0 0 0.0 14 67
148 O 146 ASN N e - 0 0 -94.8 13.0 177.5 -133.1 41.9 79.9 118 -2.3 0 0.0 0 0.0 0 0.0 15 79
149 O 147 ALA A - 0 0 64.2 -167.4 -179.7 -49.2 38.3 97.9 120 -0.7 0 0.0 0 0.0 0 0.0 14 67
150 O 148 SER S h > T - 0 0 -98.0 166.3 -179.9 -108.6 48.0 126.1 0 0.0 154 -2.3 0 0.0 0 0.0 11 71
151 O 149 CYS C H H > TS+ 0 0 -58.6 -43.3 -177.5 50.9 120.0 21.5 0 0.0 155 -1.0 0 0.0 0 0.0 13 76
152 O 150 THR T H H > TS+ 0 0 -65.2 -41.0 179.0 52.2 107.7 25.9 0 0.0 156 -2.7 0 0.0 0 0.0 10 76
153 O 151 THR T H H > TS+ 0 0 -64.2 -39.6 176.1 52.0 107.3 23.2 0 0.0 157 -2.7 0 0.0 0 0.0 13 74
154 O 152 ASN N H H < TS+ 0 0 -64.7 -27.1 179.7 47.9 112.3 40.2 150 -2.3 0 0.0 0 0.0 0 0.0 14 76
155 O 153 CYS C H H X TS+ 0 0 -76.2 -53.1 -175.6 38.0 118.4 20.0 151 -1.0 159 -0.7 0 0.0 0 0.0 14 79
156 O 154 LEU L H H X > TS+ 0 0 -66.9 -47.2 -176.7 60.9 107.0 26.7 152 -2.7 160 -2.6 0 0.0 159 -0.5 13 81
157 O 155 ALA A H H X 3 TS+ 0 0 -55.1 -47.9 -177.5 56.0 97.1 32.9 153 -2.7 161 -2.2 0 0.0 0 0.0 13 79
158 O 156 PRO P H H > 3 TS+ 0 0 -58.1 -35.3 -178.1 33.9 118.9 34.2 0 0.0 162 -0.9 0 0.0 0 0.0 14 70
159 O 157 PHE F H H X < TS+ 0 0 -93.5 -25.4 174.3 58.6 112.8 45.5 155 -0.7 163 -2.5 156 -0.5 0 0.0 11 77
160 O 158 ALA A H H X TS+ 0 0 -66.2 -32.4 177.9 53.9 105.8 27.6 156 -2.6 164 -2.6 0 0.0 0 0.0 8 78
161 O 159 LYS K H H X TS+ 0 0 -63.5 -46.6 179.1 45.5 109.8 23.3 157 -2.2 165 -3.0 0 0.0 0 0.0 10 63
162 O 160 VAL V H H X TS+ 0 0 -63.2 -57.0 177.2 47.7 114.0 13.5 158 -0.9 166 -2.9 0 0.0 0 0.0 11 57
163 O 161 LEU L H H X >TS+ 0 0 -50.2 -50.2 -177.5 45.0 116.4 26.1 159 -2.5 167 -3.0 0 0.0 168 -1.3 13 66
164 O 162 HIS H H H X 5TS+ 0 0 -63.3 -47.8 -176.9 45.6 115.0 19.4 160 -2.6 168 -0.6 0 0.0 0 0.0 9 49
165 O 163 GLU E H H < 5TS+ 0 0 -62.0 -42.2 -179.2 36.3 123.2 21.3 161 -3.0 0 0.0 0 0.0 0 0.0 7 36
166 O 164 GLN Q H H < 5TS+ 0 0 -74.8 -52.7 -173.6 2.1 139.5 28.2 162 -2.9 0 0.0 0 0.0 0 0.0 7 39
167 O 165 PHE F H H < 5TS- 0 0 -117.9 -21.5 -176.6 -112.7 97.1 53.6 163 -3.0 249 -1.3 0 0.0 248 -1.1 10 40
168 O 166 GLY G h < T - 0 0 -136.0 176.3 179.8 -86.7 39.5 158.4 0 0.0 184 -2.3 0 0.0 0 0.0 7 56
182 O 180 ASN N T T 3 TS+ 0 0 -64.5 -8.9 177.6 73.9 116.1 53.5 0 0.0 0 0.0 0 0.0 0 0.0 5 41
183 O 181 ASP D T T 3 TS+ 0 0 -78.2 -13.5 -179.0 77.4 88.4 52.8 0 0.0 0 0.0 0 0.0 0 0.0 5 46
184 O 182 GLN Q S t < TS- 0 0 -88.8 -174.6 -179.9 -110.0 83.4 100.6 181 -2.3 0 0.0 0 0.0 0 0.0 11 40
185 O 183 ARG R B B b - 199 0 -117.9 143.2 177.5 -143.3 5.2 158.8 196 -0.7 200 -2.4 198 -0.6 0 0.0 13 32
186 O 184 ILE I S S S+ 0 0 -65.6 -53.9 177.1 6.6 93.5 15.4 0 0.0 0 0.0 0 0.0 0 0.0 9 29
187 O 185 LEU L S S S- 0 0 -135.0 136.2 -177.5 -60.6 116.6 173.3 0 0.0 0 0.0 0 0.0 0 0.0 8 24
188 O 186 ASP D S S S+ 0 0 -20.0 104.6 -177.7 154.4 73.2 72.0 0 0.0 0 0.0 0 0.0 0 0.0 8 23
189 O 187 LEU L - 0 0 -138.2 153.1 177.7 -76.2 51.8 164.6 197 -2.3 0 0.0 0 0.0 0 0.0 8 20
190 O 188 PRO P + 0 0 -49.4 143.2 176.5 162.4 56.0 96.2 0 0.0 0 0.0 0 0.0 0 0.0 6 17
191 O 190 HIS H - 0 0 -155.6 154.3 176.8 -117.2 49.6 156.0 0 0.0 0 0.0 0 0.0 0 0.0 8 22
192 O 191 LYS K S S S+ 0 0 -60.7 -40.0 178.4 58.1 110.6 34.9 0 0.0 194 -0.7 0 0.0 0 0.0 6 15
193 O 192 ASP D S t > TS- 0 0 -89.8 110.9 -178.4 -151.9 80.8 150.9 0 0.0 197 -0.8 0 0.0 0 0.0 7 26
194 O 193 LEU L T T 4 TS+ 0 0 -62.5 -15.8 178.1 54.7 95.5 50.3 192 -0.7 0 0.0 0 0.0 0 0.0 8 25
195 O 194 ARG R T T 4 > TS+ 0 0 -83.3 -44.2 179.3 48.3 107.4 26.7 0 0.0 198 -1.3 0 0.0 0 0.0 8 35
196 O 195 ARG R T T 4 3 TS+ 0 0 -74.0 -4.7 178.0 73.0 97.3 52.0 0 0.0 185 -0.7 0 0.0 0 0.0 14 37
197 O 196 ALA A T T < 3 TS+ 0 0 -71.7 -27.2 -172.9 93.4 84.0 41.2 193 -0.8 189 -2.3 0 0.0 0 0.0 14 31
198 O 197 ARG R S t < TS- 0 0 -81.5 147.1 -176.0 -75.2 97.6 113.0 195 -1.3 185 -0.6 0 0.0 0 0.0 13 31
199 O 198 ALA A B B > b > T - 185 0 -42.1 109.9 -170.3 -151.9 44.5 92.4 0 0.0 202 -1.3 0 0.0 203 -0.7 12 33
200 O 199 ALA A T T 4 3 TS+ 0 0 -62.3 -41.0 -179.8 46.4 87.8 35.1 185 -2.4 0 0.0 0 0.0 0 0.0 15 37
201 O 200 ALA A T T 4 3 TS+ 0 0 -83.3 0.9 -176.6 57.1 108.7 72.5 0 0.0 0 0.0 0 0.0 0 0.0 9 31
202 O 201 GLU E T T 4 < TS+ 0 0 -108.3 -13.4 -174.7 38.0 103.0 58.5 199 -1.3 0 0.0 0 0.0 0 0.0 6 27
203 O 202 SER S S t < TS- 0 0 -143.1 162.3 166.9 -111.8 70.7 157.7 199 -0.7 205 -0.6 0 0.0 0 0.0 9 30
204 O 203 ILE I - 0 0 -83.2 118.3 -176.2 -162.2 46.4 149.6 0 0.0 0 0.0 0 0.0 0 0.0 8 35
205 O 204 ILE I E E CL - 232 0 -122.7 106.2 176.4 -151.8 12.2 155.8 232 -3.1 232 -3.0 203 -0.6 0 0.0 10 39
206 O 205 PRO P E E CL + 231 0 -67.5 142.0 178.4 163.6 27.8 114.5 0 0.0 0 0.0 0 0.0 0 0.0 9 35
207 O 206 THR T E E CL - 230 0 -156.5 159.7 -175.9 -96.3 37.3 163.4 230 -2.0 230 -2.4 0 0.0 0 0.0 11 38
208 O 207 THR T E E CL - 229 0 -81.9 167.3 175.5 -168.0 32.4 114.3 0 0.0 0 0.0 0 0.0 0 0.0 7 39
209 O 208 THR T e - 0 0 -148.5 145.5 175.2 -165.3 22.0 165.5 228 -0.5 0 0.0 0 0.0 0 0.0 8 47
210 O 209 GLY G t > T + 0 0 -109.8 9.4 -177.1 103.4 67.8 79.4 0 0.0 214 -3.5 0 0.0 0 0.0 9 44
211 O 210 ALA A T T 4 TS+ 0 0 -64.5 -31.9 -178.5 48.9 79.0 36.9 0 0.0 0 0.0 0 0.0 0 0.0 11 61
212 O 211 ALA A T g 4 > TS+ 0 0 -77.8 -40.4 174.6 41.7 116.1 27.7 0 0.0 215 -0.6 0 0.0 0 0.0 14 54
213 O 212 LYS K G G 4 > TS+ 0 0 -65.6 -45.7 -179.8 63.7 108.5 22.4 0 0.0 216 -2.1 0 0.0 0 0.0 12 45
214 O 213 ALA A G G < > TS+ 0 0 -55.4 -17.1 174.1 75.8 83.1 48.5 210 -3.5 217 -1.2 0 0.0 0 0.0 10 53
215 O 214 VAL V G G > X TS+ 0 0 -61.1 -33.3 177.3 69.2 83.3 28.5 212 -0.6 219 -1.9 0 0.0 218 -1.7 14 58
216 O 215 ALA A G G 4 < TS+ 0 0 -55.1 -32.9 175.7 63.7 88.3 37.1 213 -2.1 0 0.0 0 0.0 0 0.0 12 47
217 O 216 LEU L G G 4 < TS+ 0 0 -62.3 -35.9 -177.4 27.7 115.9 34.3 214 -1.2 0 0.0 0 0.0 0 0.0 8 49
218 O 217 VAL V T g 4 < TS+ 0 0 -102.7 -14.9 178.4 34.2 132.6 56.8 215 -1.7 0 0.0 0 0.0 0 0.0 12 51
219 O 218 LEU L S g < > TS- 0 0 -139.2 80.1 -177.7 -173.1 70.6 138.6 215 -1.9 222 -2.3 0 0.0 0 0.0 12 46
220 O 219 PRO P G G > TS+ 0 0 -51.0 -33.5 178.7 70.5 77.2 40.7 0 0.0 223 -1.9 0 0.0 0 0.0 8 35
221 O 220 GLU E G G 3 TS+ 0 0 -63.2 -11.8 -179.9 57.8 93.2 53.3 0 0.0 0 0.0 0 0.0 0 0.0 5 33
222 O 221 LEU L G G > X TS+ 0 0 -101.3 5.0 178.5 139.1 73.9 69.3 219 -2.3 225 -3.0 0 0.0 226 -0.6 10 45
223 O 222 LYS K T g 4 < TS- 0 0 -52.6 126.4 -178.9 -0.2 80.6 101.3 220 -1.9 0 0.0 0 0.0 0 0.0 11 29
224 O 223 GLY G T T 4 3 TS+ 0 0 67.6 10.1 -177.6 99.6 109.2 58.8 0 0.0 0 0.0 0 0.0 0 0.0 7 28
225 O 224 LYS K T e 4 < TS+ 0 0 -100.8 -15.2 -179.6 46.9 76.5 54.1 222 -3.0 172 -1.8 0 0.0 0 0.0 10 37
226 O 225 LEU L E E T - 0 0 -114.2 163.8 175.6 -113.1 33.5 144.1 0 0.0 256 -2.0 0 0.0 0 0.0 8 32
253 O 252 VAL V H H > TS+ 0 0 -62.4 -37.0 -176.6 54.7 118.2 33.6 0 0.0 257 -2.6 0 0.0 0 0.0 9 37
254 O 253 GLU E H H > TS+ 0 0 -70.1 -35.4 -179.9 48.6 106.8 26.0 0 0.0 258 -1.9 0 0.0 0 0.0 6 34
255 O 254 GLU E H H > TS+ 0 0 -71.8 -41.7 177.7 49.5 111.8 20.5 0 0.0 259 -2.2 0 0.0 0 0.0 8 39
256 O 255 VAL V H H X TS+ 0 0 -59.0 -51.8 -177.1 44.7 114.2 20.8 252 -2.0 260 -2.2 0 0.0 0 0.0 11 53
257 O 256 ASN N H H X TS+ 0 0 -63.0 -33.8 -178.1 52.8 112.4 33.1 253 -2.6 261 -3.5 0 0.0 0 0.0 10 46
258 O 257 ALA A H H X TS+ 0 0 -69.1 -40.7 179.6 48.7 108.8 22.6 254 -1.9 262 -2.3 0 0.0 0 0.0 8 39
259 O 258 ALA A H H X TS+ 0 0 -63.0 -44.8 179.2 44.8 115.8 20.2 255 -2.2 263 -2.4 0 0.0 0 0.0 11 44
260 O 259 LEU L H H X TS+ 0 0 -63.7 -51.7 -179.8 47.6 114.3 16.5 256 -2.2 264 -2.6 0 0.0 0 0.0 13 56
261 O 260 LYS K H H X TS+ 0 0 -58.4 -41.1 177.5 53.8 110.2 29.7 257 -3.5 265 -1.5 0 0.0 0 0.0 10 43
262 O 261 ALA A H H X TS+ 0 0 -56.7 -50.0 177.7 45.4 111.1 16.6 258 -2.3 266 -1.4 0 0.0 0 0.0 8 32
263 O 262 ALA A H H < >TS+ 0 0 -66.3 -36.9 178.2 54.9 109.7 27.3 259 -2.4 268 -2.6 0 0.0 0 0.0 12 41
264 O 263 ALA A H H < 5TS+ 0 0 -65.4 -29.8 -177.4 42.0 113.3 35.7 260 -2.6 0 0.0 0 0.0 0 0.0 14 43
265 O 264 GLU E H H < 5TS+ 0 0 -90.6 -19.1 -178.4 22.7 129.3 43.3 261 -1.5 0 0.0 0 0.0 0 0.0 9 28
266 O 265 GLY G T h < >5TS+ 0 0 -105.1 -112.4 -176.5 6.7 126.8 54.3 262 -1.4 269 -1.6 0 0.0 0 0.0 7 25
267 O 266 GLU E T T 35TS+ 0 0 -51.4 -43.0 -175.2 40.9 132.4 37.6 0 0.0 0 0.0 0 0.0 0 0.0 6 34
268 O 267 LEU L T T > > T - 0 0 -127.8 171.7 -176.1 -87.8 38.3 146.6 0 0.0 283 -1.7 0 0.0 0 0.0 6 33
281 O 280 SER S G G > TS+ 0 0 -54.6 -45.1 -179.5 59.9 120.4 27.5 0 0.0 284 -2.2 0 0.0 0 0.0 9 43
282 O 281 ARG R G G > TS+ 0 0 -56.1 -26.9 -178.0 62.6 96.8 39.0 0 0.0 285 -1.0 0 0.0 0 0.0 6 35
283 O 282 ASP D G G < TS+ 0 0 -72.4 -14.0 179.2 54.3 100.3 49.0 280 -1.7 0 0.0 0 0.0 0 0.0 6 36
284 O 283 TYR Y G G X TS+ 0 0 -95.3 -4.3 175.2 120.2 75.4 64.4 281 -2.2 287 -2.4 0 0.0 0 0.0 11 45
285 O 284 ASN N T g < TS+ 0 0 -65.9 114.1 -177.9 18.5 84.6 119.8 282 -1.0 0 0.0 0 0.0 0 0.0 11 39
286 O 285 GLY G T T 3 TS+ 0 0 101.6 -1.9 -178.1 148.3 86.4 68.7 0 0.0 0 0.0 0 0.0 0 0.0 8 46
287 O 286 SER S t < T - 0 0 -66.1 132.8 -178.8 -163.2 31.4 120.0 284 -2.4 0 0.0 0 0.0 0 0.0 9 47
288 O 287 THR T + 0 0 -97.6 -9.0 -178.7 91.9 57.4 55.2 0 0.0 0 0.0 0 0.0 0 0.0 10 55
289 O 288 VAL V S S S- 0 0 -80.5 165.8 178.9 -126.3 76.8 110.8 0 0.0 0 0.0 0 0.0 0 0.0 12 61
290 O 289 SER S S S S+ 0 0 -78.3 -30.9 -172.4 12.7 87.5 37.6 271 -1.2 0 0.0 0 0.0 0 0.0 15 67
291 O 290 SER S E E Cn - 272 0 -153.1 130.1 178.9 -168.6 55.3 166.9 271 -1.9 273 -2.5 0 0.0 0 0.0 15 70
292 O 291 THR T E E CnO - 273 311 -125.4 112.0 -179.7 -134.5 25.0 169.4 311 -1.6 311 -3.0 0 0.0 0 0.0 12 68
293 O 292 ILE I E E CnO - 274 310 -68.3 133.8 175.8 -142.4 5.1 123.1 273 -2.7 275 -2.8 0 0.0 295 -1.3 13 69
294 O 293 ASP D E E Cn > T - 275 0 -93.3 86.3 -175.3 -171.7 22.9 143.0 309 -3.0 297 -1.6 0 0.0 0 0.0 15 52
295 O 294 ALA A G e > TS+ 0 0 -55.4 -34.0 176.5 63.7 76.8 36.8 275 -2.3 298 -1.0 293 -1.3 0 0.0 12 43
296 O 295 LEU L G G 3 TS+ 0 0 -64.5 -23.4 -178.7 53.4 100.1 46.0 275 -0.5 0 0.0 0 0.0 0 0.0 8 33
297 O 296 SER S G G < TS+ 0 0 -92.3 -8.7 -179.8 119.3 77.5 54.6 294 -1.6 0 0.0 0 0.0 0 0.0 8 37
298 O 297 THR T g < T + 0 0 -61.0 132.1 -178.7 171.9 40.2 112.9 295 -1.0 0 0.0 0 0.0 0 0.0 13 46
299 O 298 MET M E E CP - 307 0 -143.5 147.2 176.6 -161.7 18.9 168.3 307 -1.6 307 -1.8 0 0.0 0 0.0 8 35
300 O 299 VAL V E E CP - 306 0 -123.8 151.6 173.1 -163.6 1.2 164.5 0 0.0 0 0.0 0 0.0 0 0.0 12 35
301 O 300 ILE I E E >CP > TS- 305 0 -129.6 140.8 177.6 -7.1 78.4 169.6 305 -2.4 305 -2.3 0 0.0 304 -1.7 7 26
302 O 301 ASP D T T 4 3 TS- 0 0 48.3 28.2 -179.1 -82.7 112.9 40.2 0 0.0 0 0.0 0 0.0 0 0.0 6 20
303 O 302 GLY G T T 4 3 TS+ 0 0 58.5 -3.3 -177.3 66.8 127.9 67.2 0 0.0 251 -3.6 0 0.0 0 0.0 9 29
304 O 303 LYS K T e 4 < TS+ 0 0 -117.3 -28.6 -176.2 70.0 79.6 51.2 301 -1.7 247 -2.9 0 0.0 306 -0.5 12 33
305 O 304 MET M E E >T - 0 0 -84.3 103.0 -176.5 -156.8 26.2 151.3 0 0.0 317 -2.2 0 0.0 318 -0.8 16 60
314 O 313 ASN N T T 4 5TS+ 0 0 -60.9 -25.1 175.8 36.8 87.5 44.7 312 -1.0 0 0.0 0 0.0 0 0.0 11 67
315 O 314 GLU E T h > 5TS+ 0 0 -87.9 -60.3 -176.5 34.7 123.9 17.0 0 0.0 319 -2.1 0 0.0 0 0.0 12 62
316 O 315 THR T H H > 5TS+ 0 0 -66.6 -47.2 -176.2 45.1 119.2 36.6 0 0.0 320 -1.7 0 0.0 0 0.0 14 61
317 O 316 GLY G H H X 5TS+ 0 0 -68.3 -47.7 177.4 46.5 116.3 21.0 313 -2.2 321 -1.9 0 0.0 0 0.0 15 69
318 O 317 TYR Y H H > TS+ 0 0 -59.8 -48.4 177.6 50.7 111.8 18.9 325 -2.9 332 -1.1 0 0.0 0 0.0 10 55
330 O 329 ALA A H H < > TS+ 0 0 -56.1 -46.5 -178.8 57.9 104.9 15.7 326 -2.3 333 -2.5 0 0.0 0 0.0 10 46
331 O 330 SER S H H < 3 TS+ 0 0 -56.2 -28.3 -178.0 58.7 100.1 42.6 327 -2.4 0 0.0 0 0.0 0 0.0 6 30
332 O 331 LYS K T h < < TS- 0 0 -88.1 6.6 176.5 -92.5 122.0 73.0 329 -1.1 0 0.0 328 -0.9 0 0.0 7 28
333 O 332 GLY G t < T 0 0 86.5 128.2 -174.1 999.9 999.9 60.5 330 -2.5 0 0.0 0 0.0 0 0.0 6 26
334 O 333 LEU L 0 0 -130.0 999.9 999.9 999.9 999.9 169.4 0 0.0 0 0.0 0 0.0 0 0.0 7 37
1gd1O.pdb
1GD1 OXIDOREDUCTASE(ALDEHYDE(D)-NAD(A)) $HOLO-*D-*GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE (BACILLUS $STEAROTHERMOPHILUS /NCA$ 15
author author
Kabs/Sand EEEEEE SHHHHHHHHHHTT SSEEEEEEE SS HHHHHHHHHEETTTEE SS EEEETTEEEETTEEEEEE S GGG GGGGT EEEE SSS Kabs/Sand
chirality -----+-+-++++++++++++-++--++--+-+--+++++++++--++----+--+----+-----+------+-+-+++-++++-+++---++-++++ chirality
bends S SSSSSSSSSSSSS SS SS SSSSSSSSS SSS SS SSS SSS S SSS SSS SSS bends
turns TTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<< >33< >33< >>3<<>>><<< 3-turns
bridge-2 bbbb ccc FFF gggg bridge-2
bridge-1 aaaaaa aaa*aaa DD DD EEEE EEEE FFFccc bbbb bridge-1
sheets AAAAAA AAAAAAA BB BB AAAA AAAA AAAAAA AAAA sheets
4-turns >>>>XXXX<<<< >>>>XXX<<<<>444< >444< 4-turns
summary EEEEEEe hHHHHHHHHHHhTtSeEEEEEEEeSShHHHHHHHHHEETTTEEeSSeEEEETTEEEEeTEEEEEE SgGGGggGGGGgteEEEEeSSS summary
sequence AVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFT sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand BHHHHTHHHHTT SEEEESS BS SEE TTTSGGG TTT EEE HHHHHHHHHHHHHHHHH EEEEEEEEEEE TTSBSSS SSTTTTSBT Kabs/Sand
chirality -+++++++++-+-+----+----+------++-++++--+++++------++++++++++++++++--+------------++--+-+-+-+-++++--+ chirality
bends SSSSSSSSSSSS S SS SS S SSSSSSS SSS S SSSSSSSSSSSSSSSSS S SSS SSS SSSSSSS S bends
turns TTTTTTTTTTTTT TTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTT TTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33X>><33<>>3<< >33< >33< >33<>3 3-turns
bridge-2 hhh ii kkkkkkkk bridge-2
bridge-1 a gggg a ii hhh J*JJJJJJJ b b bridge-1
sheets AAAA AA AAA CCCCCCCCCCC sheets
4-turns >>4444<< >444< >444< >>>>XXXXXX<<<< >444< >4 4-turns
summary hHHHHhHHHHhTtSEEEEeS BS SEEetTTTgGGGgtTTTteEEEe hHHHHHHHHHHHHHHHHHhEEEEEEEEEEEetTTtBSSS StTTTTtBT summary
sequence KREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAA sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TTS EEEE TTGGGGGTSGGGTTTEEEEEEEES SS EEEEEEEEESS HHHHHHHHHHHHHTTTBTTEEEE S GGGGTT SSEEEEGGG EE Kabs/Sand
chirality ++---+---+++++++++-+++-++++------+-++------+---+----+++++++++++++++++++---++-+--++++++-+-+----++++-- chirality
bends SSS SSSSSSSSSSSSSSS S SS SS SSSSSSSSSSSSSSSSSSS S SSSSSS SS SSS bends
turns TTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTT TTTTT turns
5-turns >5555< 5-turns
3-turns 3< >>>X<<<>>3X<3< >3><3< >>>>3<< 3-turns
bridge-2 LLLL MMMMMMMM c OO bridge-2
bridge-1 LLLL kkkkkkkk JJJJJJJJ c nnnn nnnn PP bridge-1
sheets CCCC CCCCCCCC CCCCCCCCC CCCC CCCC CC sheets
4-turns 44< >444<>444< >444< >>>>XXXXXXX<<<< >444< 4-turns
summary TTt EEEEetTgGGGGGggGGGgTeEEEEEEEES SS EEEEEEEEEeS hHHHHHHHHHHHHHhTTBTeEEEE S gGGGGgTt SSEEEEeGGgEE summary
sequence AESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMV sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand ETTTEEEEEEEE TTHHHHHHHHHHHHHHHHT Kabs/Sand
chirality --++------+--++++++++++++++++++- chirality
bends SSSS SSSSSSSSSSSSSSSSSSS bends
turns TTTTT TTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >>3<< 3-turns
bridge-2 PPP OO bridge-2
bridge-1 P MMMMMMMM bridge-1
sheets C CCCCCCCC sheets
4-turns >444< >4>>X>XXXXXXXXXX<<<< 4-turns
summary ETTeEEEEEEEEtThHHHHHHHHHHHHHHHHht summary
sequence IDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL sequence
310 320 330