Secondary structure calculation program - copyright by David Keith Smith, 1989
1psdA.pdb
1PSD OXIDOREDUCTASE (NAD(A)) D-3-PHOSPHOGLYCERATE DEHYDROGENASE (PHOSPHOGLYCERA ESCHERICHIA COLI CLONE FROM E. COLI STRAIN K12 BU
Sequence length - 404
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 7 GLU E 0 0 999.9 102.9 179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 33
2 A 8 LYS K t > T - 0 0 -146.8 142.4 -178.7 -145.6 999.9 174.2 0 0.0 5 -0.8 0 0.0 28 -0.6 8 30
3 A 9 ASP D T T 3 TS+ 0 0 -74.4 -25.7 -179.4 37.4 102.6 43.5 0 0.0 0 0.0 0 0.0 0 0.0 7 22
4 A 10 LYS K T T 3 TS+ 0 0 -120.1 31.9 177.2 112.3 78.6 92.2 0 0.0 6 -1.0 0 0.0 0 0.0 6 26
5 A 11 ILE I t < T - 0 0 -103.8 90.2 -177.6 -141.5 66.3 148.8 2 -0.8 0 0.0 0 0.0 0 0.0 10 41
6 A 12 LYS K e - 0 0 -61.4 127.3 178.6 -160.9 14.8 112.9 4 -1.0 49 -2.3 0 0.0 50 -2.1 11 44
7 A 13 PHE F E E Aab - 50 29 -110.9 119.4 178.7 -161.7 2.0 161.3 28 -2.6 30 -3.2 0 0.0 9 -0.7 12 59
8 A 14 LEU L E E Aab - 51 30 -105.0 111.1 179.3 -179.0 11.9 155.6 50 -3.5 52 -2.7 0 0.0 0 0.0 14 61
9 A 15 LEU L E E Aab + 52 31 -114.3 127.6 179.7 173.4 5.7 161.2 30 -2.3 32 -0.6 7 -0.7 0 0.0 13 64
10 A 16 VAL V e + 0 0 -125.4 172.3 179.9 39.7 49.7 139.7 52 -2.5 0 0.0 0 0.0 0 0.0 16 50
11 A 17 GLU E S S S- 0 0 59.7 31.3 177.6 -71.6 117.2 38.9 34 -2.3 0 0.0 0 0.0 0 0.0 12 45
12 A 18 GLY G - 0 0 53.0 67.4 178.1 -161.1 59.2 17.7 32 -2.7 0 0.0 0 0.0 0 0.0 9 42
13 A 19 VAL V - 0 0 -76.2 141.5 -178.3 -84.5 37.3 123.6 0 0.0 0 0.0 0 0.0 0 0.0 14 56
14 A 20 HIS H h > > T - 0 0 -48.5 146.5 -179.7 -116.1 33.0 93.0 0 0.0 17 -1.9 0 0.0 18 -1.0 9 45
15 A 21 GLN Q H H > 3 TS+ 0 0 -56.0 -26.4 -179.7 69.0 109.9 44.5 0 0.0 19 -2.6 0 0.0 0 0.0 8 39
16 A 22 LYS K H H > 3 TS+ 0 0 -67.6 -25.2 178.8 51.5 97.4 39.3 0 0.0 20 -1.9 0 0.0 0 0.0 9 36
17 A 23 ALA A H H > < TS+ 0 0 -74.0 -49.6 179.1 47.9 110.2 19.3 14 -1.9 21 -2.1 0 0.0 0 0.0 13 54
18 A 24 LEU L H H X TS+ 0 0 -53.7 -45.7 -179.5 51.8 112.5 22.9 14 -1.0 22 -1.8 0 0.0 0 0.0 10 47
19 A 25 GLU E H H X TS+ 0 0 -59.9 -44.9 -179.4 48.2 109.0 25.7 15 -2.6 23 -1.7 0 0.0 0 0.0 8 35
20 A 26 SER S H H X TS+ 0 0 -69.8 -29.6 178.1 56.4 106.4 36.9 16 -1.9 24 -1.5 0 0.0 0 0.0 11 39
21 A 27 LEU L H H < >>TS+ 0 0 -64.3 -52.6 179.2 46.2 109.4 11.0 17 -2.1 26 -2.4 0 0.0 24 -0.7 13 48
22 A 28 ARG R H H < >5TS+ 0 0 -55.6 -41.9 179.3 57.6 107.3 29.8 18 -1.8 25 -2.0 0 0.0 0 0.0 9 36
23 A 29 ALA A H H < 35TS+ 0 0 -57.8 -36.0 179.2 54.9 102.9 28.3 19 -1.7 0 0.0 0 0.0 0 0.0 7 28
24 A 30 ALA A T h < <5TS- 0 0 -84.3 23.6 -179.7 -101.5 129.7 85.8 20 -1.5 0 0.0 21 -0.7 0 0.0 8 34
25 A 31 GLY G T T <5TS+ 0 0 67.0 14.4 179.8 140.0 79.9 49.2 22 -2.0 27 -0.9 0 0.0 0 0.0 8 26
26 A 32 TYR Y t > T - 0 0 -65.2 150.1 -178.6 -103.4 33.1 108.4 0 0.0 41 -3.4 0 0.0 40 -0.7 6 30
38 A 44 ASP D H H > 3 TS+ 0 0 -39.7 -50.1 179.9 50.9 120.3 37.8 0 0.0 42 -2.1 0 0.0 0 0.0 7 29
39 A 45 GLU E H H > 3 TS+ 0 0 -58.6 -47.1 -178.9 35.5 119.9 22.2 0 0.0 43 -1.0 0 0.0 0 0.0 6 21
40 A 46 GLN Q H H > < TS+ 0 0 -77.8 -32.4 179.8 62.6 110.8 35.9 37 -0.7 44 -1.6 0 0.0 0 0.0 8 28
41 A 47 LEU L H H X TS+ 0 0 -58.1 -46.4 -179.8 53.1 101.9 21.9 37 -3.4 45 -3.0 0 0.0 0 0.0 9 44
42 A 48 LYS K H H X TS+ 0 0 -57.9 -47.2 -179.8 50.5 105.2 28.5 38 -2.1 46 -1.5 0 0.0 0 0.0 11 37
43 A 49 GLU E H H < TS+ 0 0 -61.7 -35.3 -179.1 42.5 117.7 27.9 39 -1.0 0 0.0 0 0.0 0 0.0 7 32
44 A 50 SER S H H < TS+ 0 0 -75.4 -50.3 -178.5 46.3 114.7 22.3 40 -1.6 0 0.0 0 0.0 0 0.0 9 41
45 A 51 ILE I H H < > TS+ 0 0 -69.9 -16.9 -178.3 87.5 92.5 48.0 41 -3.0 48 -1.2 0 0.0 0 0.0 13 51
46 A 52 ARG R T h < 3 TS+ 0 0 -49.9 -71.3 -179.7 21.5 101.7 19.7 42 -1.5 69 -1.6 0 0.0 68 -1.1 11 38
47 A 53 ASP D T T 3 TS+ 0 0 -87.7 23.0 -179.8 119.7 101.9 79.8 0 0.0 0 0.0 0 0.0 0 0.0 10 32
48 A 54 ALA A t < T - 0 0 -89.5 138.4 179.4 -168.2 45.5 132.0 45 -1.2 0 0.0 0 0.0 0 0.0 15 45
49 A 55 HIS H S e S+ 0 0 -89.7 -45.5 -179.8 24.7 74.4 30.2 6 -2.3 71 -3.2 0 0.0 72 -1.3 13 55
50 A 56 PHE F E E Aac - 7 72 -124.1 147.3 178.5 -166.6 63.5 158.7 6 -2.1 8 -3.5 0 0.0 0 0.0 14 68
51 A 57 ILE I E E Aac - 8 73 -134.4 132.6 177.7 -162.5 5.9 177.1 72 -1.2 74 -2.7 0 0.0 53 -0.5 14 74
52 A 58 GLY G E E Aac + 9 74 -113.5 118.6 -179.5 162.9 26.9 168.9 8 -2.7 10 -2.5 0 0.0 0 0.0 13 76
53 A 59 LEU L E E A c - 0 75 -132.0 171.3 -179.7 -152.4 20.6 147.4 74 -2.2 76 -2.1 51 -0.5 0 0.0 14 68
54 A 60 ARG R t > T - 0 0 -127.1 -162.1 -178.1 -51.8 51.2 123.2 0 0.0 57 -0.6 0 0.0 0 0.0 10 56
55 A 61 SER S T T 3 TS+ 0 0 -53.7 -15.4 -178.3 48.2 124.7 57.3 0 0.0 0 0.0 0 0.0 0 0.0 8 48
56 A 62 ARG R T T 3 TS+ 0 0 -100.5 -34.2 179.7 85.9 85.3 35.2 0 0.0 0 0.0 0 0.0 0 0.0 8 39
57 A 63 THR T t < T - 0 0 -69.1 137.6 179.7 -149.7 65.8 117.2 54 -0.6 59 -0.6 0 0.0 0 0.0 11 48
58 A 64 HIS H - 0 0 -116.6 105.1 179.4 -164.4 8.2 156.7 0 0.0 60 -1.3 0 0.0 0 0.0 6 46
59 A 65 LEU L B B a + 83 0 -89.7 89.8 179.4 179.2 20.7 137.5 82 -1.5 84 -2.9 57 -0.6 0 0.0 10 58
60 A 66 THR T h > > T - 0 0 -89.6 153.2 179.9 -100.3 46.6 128.0 58 -1.3 64 -2.5 0 0.0 63 -0.9 10 38
61 A 67 GLU E H H > 3 TS+ 0 0 -39.0 -39.4 179.5 59.7 125.0 35.9 0 0.0 65 -2.7 0 0.0 0 0.0 9 33
62 A 68 ASP D H H > 3 TS+ 0 0 -56.9 -53.8 -179.6 38.4 110.3 16.0 0 0.0 66 -0.9 0 0.0 0 0.0 7 30
63 A 69 VAL V H H > X TS+ 0 0 -65.0 -45.9 179.5 54.5 114.2 24.0 60 -0.9 67 -1.0 0 0.0 66 -0.7 10 45
64 A 70 ILE I H H < > TS+ 0 0 -54.9 -41.9 179.1 49.2 109.1 24.7 60 -2.5 67 -0.8 0 0.0 0 0.0 11 47
65 A 71 ASN N H H < 3 TS+ 0 0 -69.9 -23.8 178.9 55.1 107.3 44.4 61 -2.7 0 0.0 0 0.0 0 0.0 7 38
66 A 72 ALA A H H < < TS+ 0 0 -82.3 -16.6 179.3 91.7 88.7 52.4 62 -0.9 68 -0.7 63 -0.7 0 0.0 9 35
67 A 73 ALA A h < < T + 0 0 -81.8 114.8 -179.0 173.1 51.2 138.3 63 -1.0 0 0.0 64 -0.8 0 0.0 12 44
68 A 74 GLU E S S S+ 0 0 -90.8 -47.9 -179.3 33.0 76.2 26.0 46 -1.1 0 0.0 66 -0.7 0 0.0 8 36
69 A 75 LYS K S S S+ 0 0 -94.3 14.8 -178.8 139.3 83.0 76.1 46 -1.6 71 -0.5 0 0.0 0 0.0 8 36
70 A 76 LEU L + 0 0 -65.7 110.6 179.0 162.2 15.5 117.0 0 0.0 0 0.0 0 0.0 0 0.0 15 54
71 A 77 VAL V + 0 0 -98.5 -39.3 178.7 3.3 61.6 34.7 49 -3.2 0 0.0 69 -0.5 0 0.0 9 63
72 A 78 ALA A E E Ac - 50 0 -152.0 149.0 -179.7 -138.9 58.5 176.8 49 -1.3 51 -1.2 0 0.0 0 0.0 11 70
73 A 79 ILE I E E Acd - 51 95 -110.3 134.7 -178.9 -162.5 14.4 155.0 94 -2.6 96 -2.4 0 0.0 75 -0.5 14 78
74 A 80 GLY G E E Acd - 52 96 -125.2 114.1 -179.7 -162.1 4.9 157.5 51 -2.7 53 -2.2 0 0.0 76 -0.8 14 72
75 A 81 CYS C E E Ac - 53 0 -93.4 104.9 179.6 -158.0 6.9 141.0 96 -3.3 77 -2.5 73 -0.5 0 0.0 15 61
76 A 82 PHE F S e S+ 0 0 -78.9 60.3 -179.7 52.9 72.3 108.3 53 -2.1 0 0.0 74 -0.8 0 0.0 13 69
77 A 83 CYS C S S S- 0 0 -172.2 177.9 -179.7 -100.1 93.7 161.8 75 -2.5 98 -2.5 0 0.0 0 0.0 12 58
78 A 84 ILE I S S S+ 0 0 -89.1 -18.4 179.8 82.4 96.7 46.2 0 0.0 0 0.0 0 0.0 0 0.0 10 52
79 A 85 GLY G + 0 0 -87.5 147.5 -178.2 169.0 44.3 129.0 0 0.0 0 0.0 0 0.0 0 0.0 9 43
80 A 86 THR T t > T + 0 0 -137.0 -0.3 -180.0 98.5 49.8 65.2 0 0.0 83 -1.4 0 0.0 0 0.0 9 43
81 A 87 ASN N T T 3 T + 0 0 -69.1 -7.9 179.4 81.5 65.8 56.3 0 0.0 0 0.0 0 0.0 0 0.0 6 36
82 A 88 GLN Q T T 3 TS+ 0 0 -76.1 -4.6 179.1 60.2 90.2 57.3 0 0.0 59 -1.5 0 0.0 0 0.0 11 40
83 A 89 VAL V B B a < TS- 59 0 -126.2 141.2 179.6 -113.9 91.5 165.5 80 -1.4 85 -1.5 0 0.0 0 0.0 8 49
84 A 90 ASP D h > T - 0 0 -73.9 94.3 -179.4 -171.3 31.5 124.8 59 -2.9 88 -0.9 0 0.0 0 0.0 10 42
85 A 91 LEU L H H > > TS+ 0 0 -50.3 -51.9 -179.1 48.2 81.8 24.3 83 -1.5 89 -2.5 0 0.0 88 -1.0 9 42
86 A 92 ASP D H H > 3 TS+ 0 0 -60.0 -47.9 179.3 53.5 107.1 22.9 0 0.0 90 -2.3 0 0.0 0 0.0 7 36
87 A 93 ALA A H H 4 3 TS+ 0 0 -62.9 -14.8 -179.6 47.0 114.0 47.6 0 0.0 0 0.0 0 0.0 0 0.0 10 36
88 A 94 ALA A H H < X>TS+ 0 0 -92.3 -45.5 179.8 49.8 108.5 30.8 85 -1.0 93 -2.2 84 -0.9 91 -1.1 13 50
89 A 95 ALA A H H < >5TS+ 0 0 -60.2 -42.4 -179.4 62.5 103.3 23.3 85 -2.5 92 -2.8 0 0.0 0 0.0 11 49
90 A 96 LYS K T h < 35TS+ 0 0 -57.4 -20.6 179.8 46.7 105.9 45.5 86 -2.3 0 0.0 0 0.0 0 0.0 8 46
91 A 97 ARG R T T <5TS- 0 0 -105.7 12.9 -178.6 -105.5 121.7 75.9 88 -1.1 0 0.0 0 0.0 0 0.0 8 49
92 A 98 GLY G T T <5TS+ 0 0 64.2 39.7 179.0 138.4 77.3 24.7 89 -2.8 0 0.0 0 0.0 0 0.0 11 59
93 A 99 ILE I t T - 0 0 -119.6 87.4 -179.2 -169.0 37.7 144.1 77 -2.5 101 -1.0 0 0.0 0 0.0 12 47
99 A 105 PRO P T T 3 TS+ 0 0 -41.3 -60.1 -179.4 4.2 78.5 36.6 0 0.0 0 0.0 0 0.0 0 0.0 7 40
100 A 106 PHE F T T > TS+ 0 0 -133.2 59.8 -175.7 141.8 84.3 111.4 0 0.0 103 -0.5 0 0.0 0 0.0 7 43
101 A 107 SER S T T < T + 0 0 -85.8 1.5 -178.8 36.1 64.9 66.2 98 -1.0 0 0.0 0 0.0 0 0.0 10 44
102 A 108 ASN N T h > 3 T + 0 0 -147.9 41.6 -179.1 125.9 62.9 88.0 0 0.0 106 -1.3 0 0.0 0 0.0 8 44
103 A 109 THR T H H > < TS+ 0 0 -70.1 -38.1 180.0 56.2 74.5 26.7 100 -0.5 107 -2.1 0 0.0 0 0.0 11 45
104 A 110 ARG R H H > TS+ 0 0 -62.1 -33.6 -179.9 57.1 104.0 29.9 0 0.0 108 -3.0 0 0.0 0 0.0 8 39
105 A 111 SER S H H > TS+ 0 0 -62.8 -51.6 179.6 42.5 108.7 14.6 0 0.0 109 -2.5 0 0.0 0 0.0 12 43
106 A 112 VAL V H H X TS+ 0 0 -63.2 -34.7 179.9 54.1 114.7 29.0 102 -1.3 110 -2.1 0 0.0 0 0.0 12 54
107 A 113 ALA A H H X TS+ 0 0 -63.8 -51.0 178.4 45.0 109.6 18.2 103 -2.1 111 -1.8 0 0.0 0 0.0 12 53
108 A 114 GLU E H H X TS+ 0 0 -58.0 -44.7 -178.7 55.8 111.4 22.8 104 -3.0 112 -2.5 0 0.0 0 0.0 9 43
109 A 115 LEU L H H X TS+ 0 0 -54.6 -51.7 -179.2 43.8 109.2 23.0 105 -2.5 113 -2.6 0 0.0 0 0.0 9 49
110 A 116 VAL V H H X TS+ 0 0 -66.1 -35.5 178.6 54.4 111.0 32.8 106 -2.1 114 -2.7 0 0.0 0 0.0 11 64
111 A 117 ILE I H H X TS+ 0 0 -61.7 -54.9 179.5 41.6 114.1 9.0 107 -1.8 115 -2.1 0 0.0 0 0.0 11 58
112 A 118 GLY G H H X TS+ 0 0 -60.0 -39.0 -179.8 51.5 115.4 29.5 108 -2.5 116 -1.6 0 0.0 0 0.0 8 49
113 A 119 GLU E H H X TS+ 0 0 -67.1 -48.0 179.9 46.2 109.7 21.1 109 -2.6 117 -2.3 0 0.0 0 0.0 10 52
114 A 120 LEU L H H X TS+ 0 0 -60.6 -46.7 179.6 58.6 107.7 16.6 110 -2.7 118 -2.9 0 0.0 0 0.0 11 65
115 A 121 LEU L H H X TS+ 0 0 -47.9 -48.7 -179.8 37.5 114.0 27.1 111 -2.1 119 -0.9 0 0.0 0 0.0 10 52
116 A 122 LEU L H H < >TS+ 0 0 -75.5 -33.7 179.8 54.3 114.1 34.6 112 -1.6 121 -1.9 0 0.0 0 0.0 10 44
117 A 123 LEU L H H < >5TS+ 0 0 -66.9 -37.8 178.3 53.4 105.9 29.9 113 -2.3 120 -1.0 0 0.0 0 0.0 14 50
118 A 124 LEU L H H < 35TS+ 0 0 -61.6 -36.2 -178.3 47.2 112.3 32.1 114 -2.9 141 -0.9 0 0.0 0 0.0 13 52
119 A 125 ARG R T h < 35TS- 0 0 -89.0 -0.4 -180.0 -118.5 110.6 72.3 115 -0.9 0 0.0 0 0.0 0 0.0 10 42
120 A 126 GLY G T h > <5T + 0 0 71.3 13.7 -179.0 140.9 66.9 54.2 117 -1.0 124 -2.0 0 0.0 0 0.0 11 44
121 A 127 VAL V H H > TS+ 0 0 -63.7 -41.2 178.9 39.8 112.9 24.7 0 0.0 126 -1.2 0 0.0 0 0.0 12 46
123 A 129 GLU E H H > TS+ 0 0 -73.8 -39.1 179.7 52.3 115.0 30.5 0 0.0 127 -2.3 0 0.0 0 0.0 10 45
124 A 130 ALA A H H X TS+ 0 0 -63.4 -46.3 179.9 48.8 109.4 18.8 120 -2.0 128 -3.0 0 0.0 0 0.0 10 32
125 A 131 ASN N H H X TS+ 0 0 -62.0 -33.4 179.5 54.7 109.8 31.5 121 -2.5 129 -1.7 0 0.0 0 0.0 8 30
126 A 132 ALA A H H < TS+ 0 0 -64.2 -52.8 -179.0 38.3 113.8 14.6 122 -1.2 0 0.0 0 0.0 0 0.0 9 28
127 A 133 LYS K H H < >>TS+ 0 0 -67.4 -40.2 -179.8 57.6 112.0 27.0 123 -2.3 132 -2.5 0 0.0 130 -2.1 11 21
128 A 134 ALA A H H < >5TS+ 0 0 -58.7 -38.6 179.0 54.5 103.1 27.4 124 -3.0 131 -1.4 0 0.0 0 0.0 10 18
129 A 135 HIS H T h < 35TS+ 0 0 -72.8 -3.7 178.4 53.1 107.0 58.7 125 -1.7 0 0.0 0 0.0 0 0.0 7 15
130 A 136 ARG R T T <5TS- 0 0 -117.2 27.8 179.6 -95.3 129.5 96.4 127 -2.1 0 0.0 0 0.0 0 0.0 6 13
131 A 137 GLY G T T <5TS+ 0 0 64.6 27.8 179.9 135.1 84.0 41.1 128 -1.4 133 -0.5 0 0.0 0 0.0 6 12
132 A 138 VAL V t T + 0 0 -64.1 82.3 -178.8 170.4 17.8 111.9 0 0.0 139 -0.6 0 0.0 0 0.0 5 22
137 A 143 ALA A G G > T + 0 0 -80.1 10.2 -179.2 98.9 46.3 73.6 135 -2.4 140 -0.5 0 0.0 0 0.0 5 20
138 A 144 ALA A G G 3 TS+ 0 0 -65.9 -44.6 -179.5 39.6 86.4 25.2 0 0.0 0 0.0 0 0.0 0 0.0 4 17
139 A 145 GLY G G G < TS+ 0 0 -87.5 2.2 -179.6 115.7 88.5 65.0 136 -0.6 0 0.0 0 0.0 0 0.0 8 32
140 A 146 SER S g < T + 0 0 -75.0 132.5 178.6 177.9 42.8 126.2 137 -0.5 0 0.0 0 0.0 0 0.0 8 33
141 A 147 PHE F - 0 0 -130.7 164.7 178.3 -118.6 28.0 148.8 118 -0.9 0 0.0 0 0.0 0 0.0 6 33
142 A 148 GLU E - 0 0 -101.4 146.1 -179.3 -134.4 18.3 142.7 0 0.0 0 0.0 0 0.0 0 0.0 9 33
143 A 149 ALA A S t > TS+ 0 0 -66.4 -40.5 -179.7 99.7 78.5 24.0 0 0.0 146 -2.4 0 0.0 0 0.0 10 40
144 A 150 ARG R T T 3 TS+ 0 0 -49.0 128.7 179.2 12.6 92.7 100.0 0 0.0 0 0.0 0 0.0 0 0.0 7 30
145 A 151 GLY G T T 3 TS+ 0 0 83.8 -2.6 -179.5 124.1 99.1 66.7 168 -2.6 0 0.0 0 0.0 0 0.0 8 29
146 A 152 LYS K e < T - 0 0 -87.5 167.9 179.8 -112.2 62.7 114.4 143 -2.4 170 -3.6 0 0.0 148 -0.5 10 46
147 A 153 LYS K E E Be - 170 0 -107.0 123.0 179.8 -160.5 21.7 153.3 0 0.0 199 -2.2 0 0.0 200 -2.1 12 52
148 A 154 LEU L E E Bef - 171 200 -102.9 114.4 178.5 -156.9 6.1 152.7 170 -3.3 172 -2.5 146 -0.5 150 -0.7 14 68
149 A 155 GLY G E E Bef - 172 201 -95.6 112.5 179.6 -166.2 7.9 148.2 200 -3.4 202 -2.7 0 0.0 151 -0.6 16 65
150 A 156 ILE I E E Bef - 173 202 -101.3 113.0 177.4 -162.5 6.1 153.7 172 -2.8 174 -2.2 148 -0.7 152 -0.9 15 71
151 A 157 ILE I E E Bef S+ 174 203 -93.7 102.2 -179.6 29.6 78.1 147.2 202 -2.4 204 -2.4 149 -0.6 0 0.0 13 69
152 A 158 GLY G e - 0 0 111.2 80.8 -178.7 -154.7 69.0 44.4 174 -1.5 154 -2.0 150 -0.9 0 0.0 12 58
153 A 159 TYR Y + 0 0 -82.9 61.6 -179.1 123.8 52.0 112.2 0 0.0 0 0.0 0 0.0 0 0.0 14 51
154 A 160 GLY G S t > TS- 0 0 -98.1 -145.6 179.6 -48.0 81.5 81.5 152 -2.0 158 -2.3 0 0.0 0 0.0 8 44
155 A 161 HIS H T T 4 TS+ 0 0 -58.1 -38.4 -179.7 33.3 141.9 33.1 0 0.0 0 0.0 0 0.0 0 0.0 8 41
156 A 162 ILE I T h > > TS+ 0 0 -87.2 -42.7 179.2 57.9 113.6 27.9 0 0.0 160 -3.3 0 0.0 159 -0.8 12 52
157 A 163 GLY G H H > 3 TS+ 0 0 -52.4 -49.8 -179.6 48.9 106.9 20.4 0 0.0 161 -2.7 0 0.0 0 0.0 12 58
158 A 164 THR T H H X 3 TS+ 0 0 -62.4 -26.3 179.8 45.4 115.6 42.3 154 -2.3 162 -1.1 0 0.0 0 0.0 10 50
159 A 165 GLN Q H H > < TS+ 0 0 -81.9 -48.5 179.3 49.5 111.3 25.7 156 -0.8 163 -2.0 0 0.0 0 0.0 11 49
160 A 166 LEU L H H X TS+ 0 0 -56.6 -39.9 -180.0 54.8 110.3 27.1 156 -3.3 164 -2.7 0 0.0 0 0.0 12 60
161 A 167 GLY G H H X TS+ 0 0 -61.4 -46.9 -179.6 52.0 104.1 23.5 157 -2.7 165 -2.3 0 0.0 0 0.0 12 60
162 A 168 ILE I H H X TS+ 0 0 -56.8 -51.1 179.3 43.0 113.7 19.0 158 -1.1 166 -1.5 0 0.0 0 0.0 10 44
163 A 169 LEU L H H X > TS+ 0 0 -60.9 -48.2 179.2 55.5 111.1 17.9 159 -2.0 167 -1.3 0 0.0 166 -0.7 10 44
164 A 170 ALA A H H < 3>TS+ 0 0 -51.1 -40.1 -179.9 54.3 105.4 30.5 160 -2.7 169 -2.0 0 0.0 0 0.0 13 51
165 A 171 GLU E H H < >5TS+ 0 0 -64.3 -37.8 179.2 58.1 101.0 29.4 161 -2.3 168 -1.5 0 0.0 0 0.0 11 39
166 A 172 SER S H H < <5TS+ 0 0 -63.2 -29.6 179.5 54.4 102.6 36.6 162 -1.5 0 0.0 163 -0.7 0 0.0 7 30
167 A 173 LEU L T h < 35TS- 0 0 -82.0 -5.1 179.2 -103.6 124.8 59.7 163 -1.3 0 0.0 0 0.0 0 0.0 8 33
168 A 174 GLY G T T <5TS+ 0 0 95.7 11.5 -179.9 141.0 73.6 54.4 165 -1.5 145 -2.6 0 0.0 0 0.0 10 28
169 A 175 MET M t T - 0 0 -91.5 144.1 -179.0 -4.8 67.2 138.6 0 0.0 185 -0.9 0 0.0 0 0.0 7 31
183 A 189 GLY G T T 3 TS- 0 0 69.3 -159.4 -179.9 -35.0 126.8 105.8 0 0.0 0 0.0 0 0.0 0 0.0 7 29
184 A 190 ASN N T T 3 TS+ 0 0 -85.7 28.7 -179.7 146.8 93.0 88.7 0 0.0 0 0.0 0 0.0 0 0.0 7 33
185 A 191 ALA A t < T - 0 0 -67.1 145.5 179.8 -151.7 36.0 109.9 182 -0.9 0 0.0 0 0.0 0 0.0 11 42
186 A 192 THR T E E Bg - 172 0 -123.0 125.2 178.9 -137.4 9.1 168.0 171 -1.2 173 -2.7 0 0.0 0 0.0 8 41
187 A 193 GLN Q E E Bg - 173 0 -81.0 131.9 -179.7 -143.5 20.1 131.7 0 0.0 0 0.0 0 0.0 0 0.0 10 38
188 A 194 VAL V e - 0 0 -96.9 144.4 -179.7 -143.0 5.9 140.1 173 -3.2 0 0.0 0 0.0 0 0.0 11 35
189 A 195 GLN Q S S S+ 0 0 -69.9 -46.8 -177.8 25.6 80.9 25.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
190 A 196 HIS H h > T - 0 0 -120.8 160.7 177.3 -129.6 67.3 150.3 0 0.0 194 -1.7 0 0.0 0 0.0 7 30
191 A 197 LEU L H H > TS+ 0 0 -70.5 -41.8 -179.6 60.5 109.5 23.4 0 0.0 195 -3.6 0 0.0 0 0.0 8 43
192 A 198 SER S H H > TS+ 0 0 -53.1 -41.5 -180.0 49.1 104.3 30.8 0 0.0 196 -2.3 0 0.0 0 0.0 9 33
193 A 199 ASP D H H > TS+ 0 0 -63.4 -56.4 -179.8 41.1 116.2 8.6 0 0.0 197 -1.3 0 0.0 0 0.0 9 33
194 A 200 LEU L H H X > TS+ 0 0 -57.3 -50.1 -179.6 48.8 116.5 21.9 190 -1.7 198 -2.8 0 0.0 197 -0.6 13 45
195 A 201 LEU L H H < 3 TS+ 0 0 -57.6 -45.6 -179.5 45.9 113.8 24.1 191 -3.6 224 -1.7 0 0.0 0 0.0 13 48
196 A 202 ASN N H H < 3 TS+ 0 0 -72.5 -15.7 -177.8 42.1 120.4 46.1 192 -2.3 0 0.0 0 0.0 0 0.0 9 38
197 A 203 MET M H H < < TS+ 0 0 -103.2 -29.7 -176.5 93.4 92.8 41.6 193 -1.3 0 0.0 194 -0.6 0 0.0 10 41
198 A 204 SER S h < T - 0 0 -79.6 148.3 179.0 -165.5 46.8 113.0 194 -2.8 0 0.0 0 0.0 0 0.0 13 54
199 A 205 ASP D S e S+ 0 0 -89.7 -44.3 178.3 26.1 88.9 33.8 147 -2.2 228 -1.8 0 0.0 0 0.0 12 58
200 A 206 VAL V E E Bfh S- 148 228 -123.9 129.2 179.6 -162.1 72.7 172.8 147 -2.1 149 -3.4 0 0.0 0 0.0 12 72
201 A 207 VAL V E E Bfh - 149 229 -114.7 126.7 -180.0 -176.7 8.8 162.0 228 -2.4 230 -2.7 0 0.0 0 0.0 14 73
202 A 208 SER S E E Bfh - 150 230 -125.6 132.6 -179.9 -144.2 14.7 168.6 149 -2.7 151 -2.4 0 0.0 0 0.0 12 79
203 A 209 LEU L E E Bfh + 151 231 -98.5 136.3 179.6 158.7 28.1 141.1 230 -1.9 232 -0.8 0 0.0 0 0.0 11 70
204 A 210 HIS H e + 0 0 -149.0 49.4 179.5 129.5 32.5 104.6 151 -2.4 0 0.0 0 0.0 0 0.0 14 61
205 A 211 VAL V - 0 0 -107.2 155.4 179.9 -101.9 57.9 136.7 0 0.0 0 0.0 0 0.0 0 0.0 10 46
206 A 212 PRO P - 0 0 -73.4 159.3 178.9 -102.1 37.7 108.3 0 0.0 0 0.0 0 0.0 0 0.0 7 39
207 A 213 GLU E + 0 0 -86.8 131.7 178.8 116.0 65.3 133.8 0 0.0 0 0.0 0 0.0 0 0.0 10 31
208 A 214 ASN N S t > > TS- 0 0 177.9 158.7 -179.9 -80.5 80.6 153.6 0 0.0 211 -1.9 0 0.0 212 -1.2 6 23
209 A 215 PRO P T T 4 3 TS+ 0 0 -48.2 -14.1 179.1 62.1 125.2 49.2 0 0.0 0 0.0 0 0.0 0 0.0 5 18
210 A 216 SER S T T 4 3 TS+ 0 0 -82.0 -32.8 -179.2 35.3 110.3 34.6 0 0.0 0 0.0 0 0.0 0 0.0 6 25
211 A 217 THR T T T 4 X TS+ 0 0 -99.0 -5.3 179.7 126.7 84.2 63.5 208 -1.9 214 -2.0 0 0.0 0 0.0 11 33
212 A 218 LYS K T T < 3 TS- 0 0 -58.2 118.7 -179.8 -11.2 93.6 113.3 208 -1.2 0 0.0 0 0.0 0 0.0 10 30
213 A 219 ASN N T T 3 TS+ 0 0 56.8 34.5 179.3 157.5 86.4 37.7 236 -3.0 0 0.0 0 0.0 0 0.0 9 34
214 A 220 MET M t < T + 0 0 -51.6 -53.7 179.4 60.3 63.4 25.8 211 -2.0 216 -1.8 0 0.0 0 0.0 10 49
215 A 221 MET M B B b S+ 238 0 -80.9 82.5 179.9 168.4 80.4 129.3 237 -2.1 239 -2.0 0 0.0 0 0.0 10 60
216 A 222 GLY G h > T - 0 0 -84.6 -176.1 180.0 -84.8 55.7 104.7 214 -1.8 220 -2.3 0 0.0 0 0.0 10 36
217 A 223 ALA A H H > TS+ 0 0 -61.6 -28.5 179.7 53.3 129.9 36.8 0 0.0 221 -1.1 0 0.0 0 0.0 9 32
218 A 224 LYS K H H > TS+ 0 0 -72.7 -47.4 179.9 47.5 107.5 21.3 0 0.0 222 -2.2 0 0.0 0 0.0 7 30
219 A 225 GLU E H H > TS+ 0 0 -59.3 -45.1 179.6 57.1 107.8 18.9 0 0.0 223 -0.8 0 0.0 0 0.0 11 47
220 A 226 ILE I H H < > TS+ 0 0 -52.3 -38.7 179.5 50.3 107.7 30.5 216 -2.3 223 -0.7 0 0.0 0 0.0 11 52
221 A 227 SER S H H < 3 TS+ 0 0 -65.6 -51.2 -179.9 60.3 100.0 15.9 217 -1.1 0 0.0 0 0.0 0 0.0 8 42
222 A 228 LEU L H H < 3 TS+ 0 0 -52.9 -14.4 179.5 104.5 87.5 51.2 218 -2.2 0 0.0 0 0.0 0 0.0 9 35
223 A 229 MET M S h < < TS- 0 0 -71.6 143.2 178.1 -98.4 89.1 116.6 219 -0.8 0 0.0 220 -0.7 0 0.0 12 50
224 A 230 LYS K t > T - 0 0 -57.6 134.9 179.9 -104.6 48.7 108.9 195 -1.7 227 -1.6 0 0.0 0 0.0 11 39
225 A 231 PRO P T T 3 TS+ 0 0 -66.5 143.5 -179.8 27.5 105.9 114.9 0 0.0 0 0.0 0 0.0 0 0.0 8 37
226 A 232 GLY G T T 3 TS+ 0 0 88.9 -3.3 -179.4 131.6 95.5 68.0 251 -2.4 0 0.0 0 0.0 0 0.0 9 43
227 A 233 SER S E E B i< T - 0 252 -72.4 -175.9 -178.7 -119.4 51.9 86.1 224 -1.6 253 -2.5 251 -0.6 254 -0.9 14 53
228 A 234 LEU L E E Bhi - 200 254 -130.1 148.4 178.5 -150.8 12.7 163.4 199 -1.8 201 -2.4 0 0.0 0 0.0 14 71
229 A 235 LEU L E E Bhi - 201 255 -122.9 131.9 179.1 -176.2 11.4 165.0 254 -1.3 256 -2.0 0 0.0 0 0.0 11 76
230 A 236 ILE I E E Bhi - 202 256 -132.0 122.0 -179.6 -178.4 1.5 169.6 201 -2.7 203 -1.9 0 0.0 0 0.0 13 75
231 A 237 ASN N E E Bhi + 203 257 -125.9 105.3 178.7 147.5 22.1 150.1 256 -2.4 258 -1.9 0 0.0 259 -1.0 13 67
232 A 238 ALA A e + 0 0 -124.4 41.4 178.0 79.1 59.2 108.4 203 -0.8 0 0.0 0 0.0 0 0.0 14 63
233 A 239 SER S S S S- 0 0 -110.1 -95.9 178.3 -24.4 98.4 57.6 0 0.0 0 0.0 0 0.0 0 0.0 11 62
234 A 240 ARG R t > T - 0 0 -129.6 141.9 -177.2 -121.4 52.2 168.8 0 0.0 237 -1.8 0 0.0 0 0.0 11 45
235 A 241 GLY G T T 3 TS+ 0 0 -55.7 -11.4 -178.4 60.6 103.7 58.3 0 0.0 0 0.0 0 0.0 0 0.0 9 46
236 A 242 THR T T T 3 TS+ 0 0 -93.1 -14.4 -176.4 79.9 83.3 51.1 0 0.0 213 -3.0 0 0.0 0 0.0 11 35
237 A 243 VAL V S t < TS+ 0 0 -67.1 -29.5 -177.8 57.0 85.9 40.2 234 -1.8 215 -2.1 0 0.0 0 0.0 12 44
238 A 244 VAL V B B b S- 215 0 -114.6 136.1 178.3 -133.4 74.4 152.8 0 0.0 240 -1.1 0 0.0 0 0.0 12 54
239 A 245 ASP D h > T - 0 0 -82.2 100.5 -178.2 -166.6 24.5 135.3 215 -2.0 243 -2.1 0 0.0 0 0.0 12 41
240 A 246 ILE I H H > TS+ 0 0 -61.1 -40.7 179.4 55.4 81.3 33.1 238 -1.1 244 -3.0 0 0.0 0 0.0 6 49
241 A 247 PRO P H H > TS+ 0 0 -62.6 -32.6 178.5 47.6 111.5 23.8 0 0.0 245 -1.7 0 0.0 0 0.0 7 37
242 A 248 ALA A H H > TS+ 0 0 -67.0 -45.4 179.3 53.7 109.8 20.9 0 0.0 246 -2.2 0 0.0 0 0.0 10 37
243 A 249 LEU L H H X TS+ 0 0 -53.4 -49.6 -179.2 51.1 106.9 20.5 239 -2.1 247 -2.1 0 0.0 0 0.0 11 55
244 A 250 CYS C H H X TS+ 0 0 -59.3 -39.7 179.4 51.8 107.9 30.1 240 -3.0 248 -2.3 0 0.0 0 0.0 10 42
245 A 251 ASP D H H X TS+ 0 0 -63.4 -43.3 -179.9 52.2 108.3 22.9 241 -1.7 249 -1.9 0 0.0 0 0.0 8 37
246 A 252 ALA A H H < >TS+ 0 0 -59.9 -43.0 179.9 48.6 109.9 26.1 242 -2.2 251 -1.2 0 0.0 252 -1.2 11 40
247 A 253 LEU L H H < >5TS+ 0 0 -64.8 -47.1 179.8 46.2 112.5 20.9 243 -2.1 250 -1.4 0 0.0 0 0.0 12 45
248 A 254 ALA A H H < 35TS+ 0 0 -66.8 -27.3 179.8 52.6 112.0 39.7 244 -2.3 0 0.0 0 0.0 0 0.0 7 31
249 A 255 SER S T h < 35TS- 0 0 -87.2 -0.3 179.5 -127.0 109.0 64.2 245 -1.9 0 0.0 0 0.0 0 0.0 7 27
250 A 256 LYS K T T <5TS+ 0 0 69.4 1.3 179.0 125.5 75.3 62.2 247 -1.4 0 0.0 0 0.0 0 0.0 9 31
251 A 257 HIS H S e TS- 0 0 -154.1 174.6 -179.8 -88.3 81.8 156.3 0 0.0 269 -1.6 0 0.0 0 0.0 5 25
267 A 273 ASN N T T 3 TS+ 0 0 -66.9 -17.8 179.4 63.9 120.2 48.6 0 0.0 0 0.0 0 0.0 0 0.0 6 19
268 A 274 SER S T T 3 TS+ 0 0 -84.2 -3.8 179.1 98.2 86.4 60.7 0 0.0 0 0.0 0 0.0 0 0.0 4 12
269 A 275 ASP D S t < TS- 0 0 -86.9 148.5 179.8 -107.6 82.3 126.2 266 -1.6 0 0.0 0 0.0 0 0.0 7 13
270 A 276 PRO P - 0 0 -73.9 136.7 178.4 -145.2 27.2 119.7 0 0.0 0 0.0 0 0.0 0 0.0 6 16
271 A 277 PHE F + 0 0 -105.3 130.9 179.4 177.5 22.3 155.0 0 0.0 0 0.0 0 0.0 0 0.0 6 24
272 A 278 THR T + 0 0 -136.2 143.3 -179.6 137.3 13.1 174.3 0 0.0 0 0.0 0 0.0 0 0.0 5 28
273 A 279 SER S g > T - 0 0 -174.8 152.8 179.7 -119.9 53.9 157.6 0 0.0 276 -0.6 0 0.0 0 0.0 5 35
274 A 280 PRO P G G > TS+ 0 0 -73.0 -29.6 179.8 72.5 106.8 33.6 0 0.0 277 -2.0 0 0.0 0 0.0 7 32
275 A 281 LEU L G G > TS+ 0 0 -56.1 -23.0 -179.5 81.7 76.3 43.0 0 0.0 278 -1.5 0 0.0 0 0.0 8 45
276 A 282 CYS C G G < TS+ 0 0 -55.4 -27.8 -178.9 61.4 83.6 37.1 273 -0.6 0 0.0 0 0.0 0 0.0 9 32
277 A 283 GLU E G G < TS+ 0 0 -72.1 -26.4 -179.8 82.4 88.3 40.2 274 -2.0 279 -0.5 0 0.0 0 0.0 5 29
278 A 284 PHE F g X T - 0 0 -86.3 126.0 178.8 -168.0 56.4 135.8 275 -1.5 281 -0.7 0 0.0 0 0.0 7 41
279 A 285 ASP D T T 3 TS+ 0 0 -78.5 -29.8 -179.4 65.4 86.7 39.6 277 -0.5 0 0.0 0 0.0 0 0.0 9 40
280 A 286 ASN N T e 3 TS+ 0 0 -79.9 19.3 -179.4 87.8 87.9 78.9 0 0.0 255 -1.4 0 0.0 0 0.0 12 51
281 A 287 VAL V E E Bj < TS- 255 0 -125.7 121.6 179.3 -143.6 70.1 167.1 278 -0.7 283 -0.7 0 0.0 0 0.0 13 56
282 A 288 LEU L E E Bj - 256 0 -86.1 111.8 -179.3 -169.9 19.6 139.9 255 -2.3 257 -2.4 0 0.0 0 0.0 10 52
283 A 289 LEU L E E Bj + 257 0 -105.6 124.7 -179.1 178.2 7.1 156.4 281 -0.7 0 0.0 0 0.0 0 0.0 9 51
284 A 290 THR T e - 0 0 -132.3 140.2 -179.5 -114.2 36.8 170.8 257 -2.1 286 -2.2 0 0.0 0 0.0 8 45
285 A 291 PRO P S S S- 0 0 -70.5 66.2 -179.8 -72.2 73.5 109.6 0 0.0 0 0.0 0 0.0 0 0.0 6 37
286 A 292 HIS H S S S+ 0 0 43.3 54.9 178.2 138.9 93.9 22.6 284 -2.2 0 0.0 258 -1.5 0 0.0 9 40
287 A 293 ILE I + 0 0 -107.0 -168.0 -179.3 96.1 21.1 111.7 0 0.0 0 0.0 0 0.0 0 0.0 8 43
288 A 294 GLY G S S S+ 0 0 99.7 -7.9 176.6 48.3 97.2 66.3 0 0.0 0 0.0 0 0.0 0 0.0 10 47
289 A 295 GLY G S S S+ 0 0 -129.4 -29.7 179.7 91.6 89.3 66.9 0 0.0 291 -1.4 0 0.0 0 0.0 10 47
290 A 296 SER S + 0 0 -74.6 91.1 -179.3 130.3 56.3 124.8 0 0.0 0 0.0 0 0.0 0 0.0 8 41
291 A 297 THR T h > T - 0 0 -144.7 140.6 179.6 -125.5 64.7 169.3 289 -1.4 295 -2.6 0 0.0 0 0.0 9 32
292 A 298 GLN Q H H > TS+ 0 0 -54.2 -48.9 -179.7 51.3 111.8 18.3 0 0.0 296 -3.4 0 0.0 0 0.0 6 30
293 A 299 GLU E H H > TS+ 0 0 -56.9 -41.7 -179.7 45.6 112.3 30.8 0 0.0 297 -2.1 0 0.0 0 0.0 6 32
294 A 300 ALA A H H > TS+ 0 0 -69.9 -39.0 179.7 48.4 114.5 27.1 0 0.0 298 -2.4 0 0.0 0 0.0 12 39
295 A 301 GLN Q H H X TS+ 0 0 -65.4 -44.9 179.6 52.1 109.9 21.5 291 -2.6 299 -3.3 0 0.0 0 0.0 11 47
296 A 302 GLU E H H X TS+ 0 0 -55.9 -50.1 -179.4 45.7 112.4 19.6 292 -3.4 300 -2.6 0 0.0 0 0.0 12 38
297 A 303 ASN N H H X TS+ 0 0 -63.9 -40.3 178.9 48.9 112.9 26.8 293 -2.1 301 -2.6 0 0.0 0 0.0 9 37
298 A 304 ILE I H H X TS+ 0 0 -65.0 -43.5 179.6 51.4 111.3 19.6 294 -2.4 302 -2.1 0 0.0 0 0.0 12 51
299 A 305 GLY G H H X TS+ 0 0 -57.3 -45.8 -179.8 44.5 113.3 21.5 295 -3.3 303 -1.5 0 0.0 0 0.0 14 53
300 A 306 LEU L H H X TS+ 0 0 -67.9 -36.9 -179.4 49.1 115.0 32.3 296 -2.6 304 -1.3 0 0.0 0 0.0 11 44
301 A 307 GLU E H H X TS+ 0 0 -68.2 -63.3 -178.5 39.2 113.9 6.5 297 -2.6 305 -1.4 0 0.0 0 0.0 9 48
302 A 308 VAL V H H X TS+ 0 0 -58.8 -41.0 178.4 53.6 113.8 31.6 298 -2.1 306 -1.5 0 0.0 0 0.0 15 60
303 A 309 ALA A H H X > TS+ 0 0 -59.6 -47.4 179.0 52.8 107.6 14.1 299 -1.5 307 -2.3 0 0.0 306 -0.9 12 66
304 A 310 GLY G H H X 3 TS+ 0 0 -56.2 -33.3 179.0 54.6 105.3 35.0 300 -1.3 308 -2.2 0 0.0 0 0.0 10 53
305 A 311 LYS K H H X 3 TS+ 0 0 -69.9 -31.8 179.3 50.9 107.7 34.5 301 -1.4 309 -1.0 0 0.0 0 0.0 9 55
306 A 312 LEU L H H X < TS+ 0 0 -71.2 -47.5 178.6 46.9 110.7 21.3 302 -1.5 310 -2.3 303 -0.9 0 0.0 13 64
307 A 313 ILE I H H X TS+ 0 0 -57.0 -60.7 -179.7 54.3 108.9 7.8 303 -2.3 311 -3.4 0 0.0 0 0.0 10 56
308 A 314 LYS K H H X TS+ 0 0 -44.7 -33.3 179.0 44.3 112.7 40.6 304 -2.2 314 -1.4 0 0.0 312 -1.2 10 49
309 A 315 TYR Y H H X TS+ 0 0 -79.3 -41.2 -179.3 46.5 116.2 27.6 305 -1.0 313 -1.7 0 0.0 0 0.0 10 62
310 A 316 SER S H H < TS+ 0 0 -65.2 -47.6 -179.0 37.1 120.9 19.4 306 -2.3 0 0.0 0 0.0 0 0.0 8 61
311 A 317 ASP D H H < TS+ 0 0 -80.1 -23.7 179.9 3.9 141.4 44.1 307 -3.4 0 0.0 0 0.0 0 0.0 9 46
312 A 318 ASN N H H < TS- 0 0 -159.0 45.9 178.1 -112.4 89.4 89.1 308 -1.2 0 0.0 0 0.0 0 0.0 10 46
313 A 319 GLY G h < T + 0 0 31.4 28.6 178.5 160.8 54.2 55.7 309 -1.7 0 0.0 0 0.0 0 0.0 12 56
314 A 320 SER S + 0 0 -75.6 131.9 179.6 175.7 14.9 127.5 308 -1.4 0 0.0 0 0.0 0 0.0 10 55
315 A 321 THR T t > T + 0 0 -127.8 41.0 -176.8 141.1 25.8 99.6 324 -2.4 318 -0.8 0 0.0 0 0.0 12 56
316 A 322 LEU L T T 3 TS+ 0 0 -54.2 -55.8 -178.6 25.8 72.6 31.0 0 0.0 0 0.0 0 0.0 0 0.0 8 44
317 A 323 SER S T T 3 TS+ 0 0 -97.7 13.4 -179.3 140.1 86.5 73.4 0 0.0 0 0.0 0 0.0 0 0.0 7 43
318 A 324 ALA A t < T - 0 0 -56.6 141.9 -179.1 -152.2 43.9 103.2 315 -0.8 0 0.0 0 0.0 0 0.0 12 54
319 A 325 VAL V S S S+ 0 0 -94.8 -7.0 -179.3 27.7 92.4 61.4 95 -1.9 0 0.0 0 0.0 0 0.0 7 47
320 A 326 ASN N S S S+ 0 0 -128.3 -13.4 -177.9 74.3 109.5 60.7 0 0.0 0 0.0 0 0.0 0 0.0 9 44
321 A 327 PHE F S S S- 0 0 -106.5 161.2 178.7 -96.7 86.1 124.8 0 0.0 0 0.0 0 0.0 0 0.0 11 53
322 A 328 PRO P - 0 0 -71.8 142.4 -177.6 -116.4 47.1 124.2 0 0.0 324 -1.0 0 0.0 0 0.0 13 44
323 A 329 GLU E + 0 0 -90.6 103.7 178.1 153.3 49.7 135.9 0 0.0 0 0.0 0 0.0 0 0.0 10 40
324 A 330 VAL V + 0 0 -130.6 144.8 179.0 166.7 12.2 166.4 322 -1.0 315 -2.4 0 0.0 0 0.0 13 44
325 A 331 SER S - 0 0 -153.9 135.0 -177.8 -162.4 13.3 161.7 0 0.0 0 0.0 0 0.0 0 0.0 9 41
326 A 332 LEU L - 0 0 -127.5 131.1 179.8 -100.2 33.2 168.6 0 0.0 0 0.0 0 0.0 0 0.0 8 39
327 A 333 PRO P - 0 0 -49.7 124.4 -177.9 -121.6 39.6 103.7 0 0.0 329 -1.2 0 0.0 0 0.0 4 32
328 A 334 LEU L + 0 0 -76.5 96.1 177.0 125.0 63.1 127.6 0 0.0 0 0.0 0 0.0 0 0.0 5 32
329 A 335 HIS H + 0 0 -158.7 112.2 -179.1 22.7 50.2 139.5 327 -1.2 0 0.0 0 0.0 0 0.0 4 26
330 A 336 GLY G S S S- 0 0 117.7 160.5 -179.4 -65.7 84.3 110.8 0 0.0 0 0.0 0 0.0 0 0.0 6 28
331 A 337 GLY G S S S+ 0 0 -83.7 161.1 179.6 33.2 90.9 114.2 0 0.0 0 0.0 0 0.0 0 0.0 10 32
332 A 338 ARG R e - 0 0 61.5 103.0 178.7 -172.4 55.7 16.1 0 0.0 377 -2.0 0 0.0 0 0.0 14 40
333 A 339 ARG R E E CKL + 404 376 -127.0 128.7 -179.5 169.0 8.4 169.5 404 -2.8 404 -1.6 0 0.0 403 -1.3 12 54
334 A 340 LEU L E E CKL - 402 375 -129.4 165.7 179.7 -159.7 12.8 149.2 375 -2.2 375 -2.5 0 0.0 0 0.0 13 64
335 A 341 MET M E E CKL - 401 374 -145.8 159.1 -177.3 -159.7 0.4 164.0 401 -1.7 401 -2.0 0 0.0 0 0.0 13 69
336 A 342 HIS H E E CKL - 400 373 -151.9 113.7 177.9 -162.2 4.6 154.2 373 -2.5 373 -1.2 0 0.0 0 0.0 13 70
337 A 343 ILE I E E CKL + 399 372 -91.6 141.1 -178.4 147.5 33.7 141.6 399 -1.2 398 -2.5 0 0.0 399 -2.4 13 60
338 A 344 HIS H E E CKL - 397 371 -165.5 167.7 178.2 -71.9 49.5 171.6 371 -2.0 371 -2.5 0 0.0 0 0.0 12 50
339 A 345 GLU E E E C L - 0 370 -66.5 142.8 179.9 -115.6 48.8 111.8 396 -2.3 341 -2.0 0 0.0 0 0.0 10 41
340 A 346 ASN N e + 0 0 -82.5 68.9 178.5 131.8 67.6 116.4 369 -2.4 0 0.0 0 0.0 0 0.0 11 34
341 A 347 ARG R t > T - 0 0 -118.8 150.5 179.7 -92.8 63.6 151.0 339 -2.0 344 -1.1 0 0.0 0 0.0 7 27
342 A 348 PRO P T T 3 TS+ 0 0 -60.7 144.0 178.7 28.0 103.5 108.1 0 0.0 0 0.0 0 0.0 0 0.0 5 25
343 A 349 GLY G T h > 3 TS+ 0 0 96.0 -23.0 -178.5 104.3 83.3 86.8 0 0.0 347 -1.8 0 0.0 0 0.0 6 26
344 A 350 VAL V H H > < TS+ 0 0 -62.1 -38.3 -179.6 47.1 83.2 25.7 341 -1.1 348 -1.1 0 0.0 0 0.0 11 38
345 A 351 LEU L H H > TS+ 0 0 -70.2 -41.7 179.5 53.1 109.0 23.9 0 0.0 349 -3.0 0 0.0 0 0.0 7 43
346 A 352 THR T H H > TS+ 0 0 -59.5 -41.1 178.9 47.5 111.2 27.3 0 0.0 350 -2.4 0 0.0 0 0.0 7 33
347 A 353 ALA A H H X TS+ 0 0 -71.5 -26.1 179.3 52.0 111.6 40.1 343 -1.8 351 -0.9 0 0.0 0 0.0 9 36
348 A 354 LEU L H H < TS+ 0 0 -75.3 -46.7 179.7 42.9 112.6 18.9 344 -1.1 0 0.0 0 0.0 0 0.0 10 54
349 A 355 ASN N H H X > TS+ 0 0 -64.2 -41.2 179.6 65.5 104.4 25.7 345 -3.0 353 -1.9 0 0.0 352 -1.8 8 48
350 A 356 LYS K H H X 3 TS+ 0 0 -49.0 -40.8 -180.0 69.6 88.6 30.5 346 -2.4 354 -2.2 0 0.0 0 0.0 8 30
351 A 357 ILE I H H < 3 TS+ 0 0 -47.6 -39.9 -178.8 33.7 109.1 32.4 347 -0.9 0 0.0 0 0.0 0 0.0 11 39
352 A 358 PHE F H H 4 X>TS+ 0 0 -86.9 -37.4 -179.0 59.2 113.4 30.3 349 -1.8 357 -3.1 0 0.0 355 -0.5 12 41
353 A 359 ALA A H H < >5TS+ 0 0 -56.7 -56.1 -179.7 46.9 105.6 18.8 349 -1.9 356 -2.5 0 0.0 0 0.0 9 27
354 A 360 GLU E T h < 35TS+ 0 0 -62.1 -16.2 179.9 52.7 112.6 46.0 350 -2.2 0 0.0 0 0.0 0 0.0 7 20
355 A 361 GLN Q T T <5TS- 0 0 -97.2 -1.7 -179.5 -121.0 114.5 65.2 352 -0.5 0 0.0 0 0.0 0 0.0 6 25
356 A 362 GLY G T T <5T + 0 0 63.6 34.0 179.7 155.3 59.2 31.7 353 -2.5 0 0.0 0 0.0 0 0.0 6 20
357 A 363 VAL V t T - 0 0 -129.0 175.6 -178.7 -81.9 43.0 143.4 0 0.0 384 -3.0 0 0.0 0 0.0 8 28
381 A 387 GLU E H H > TS+ 0 0 -45.1 -42.9 -179.9 52.0 121.8 38.8 0 0.0 385 -3.2 0 0.0 0 0.0 7 24
382 A 388 ASP D H H > TS+ 0 0 -61.5 -63.3 180.0 38.7 114.7 7.8 0 0.0 386 -3.2 0 0.0 0 0.0 6 24
383 A 389 VAL V H H > TS+ 0 0 -53.4 -42.6 179.3 53.9 117.8 25.5 0 0.0 387 -3.0 0 0.0 0 0.0 8 35
384 A 390 ALA A H H X TS+ 0 0 -54.9 -61.9 179.7 41.5 112.0 12.4 380 -3.0 388 -2.1 0 0.0 0 0.0 11 41
385 A 391 GLU E H H X TS+ 0 0 -52.2 -49.6 179.4 47.9 117.6 24.8 381 -3.2 389 -1.9 0 0.0 0 0.0 9 33
386 A 392 LYS K H H X TS+ 0 0 -61.2 -37.3 -179.6 50.2 112.0 29.0 382 -3.2 390 -1.3 0 0.0 0 0.0 8 32
387 A 393 ALA A H H X TS+ 0 0 -72.3 -28.3 179.4 59.1 104.4 37.8 383 -3.0 391 -1.9 0 0.0 0 0.0 10 45
388 A 394 LEU L H H X TS+ 0 0 -62.0 -53.5 179.9 54.2 101.6 11.9 384 -2.1 392 -1.7 0 0.0 0 0.0 12 43
389 A 395 GLN Q H H X TS+ 0 0 -46.3 -49.7 -179.3 49.5 107.9 30.8 385 -1.9 393 -0.7 0 0.0 0 0.0 8 30
390 A 396 ALA A H H < > TS+ 0 0 -60.2 -47.7 -179.7 54.3 106.7 22.3 386 -1.3 393 -1.4 0 0.0 0 0.0 9 37
391 A 397 MET M H H < > TS+ 0 0 -56.3 -37.0 -179.5 58.5 102.0 34.0 387 -1.9 394 -1.3 0 0.0 0 0.0 12 46
392 A 398 LYS K H H < 3 TS+ 0 0 -66.9 -20.7 -179.3 59.2 100.8 40.9 388 -1.7 0 0.0 0 0.0 0 0.0 10 36
393 A 399 ALA A T h < < TS+ 0 0 -98.0 28.9 -179.7 117.3 80.6 89.0 390 -1.4 0 0.0 389 -0.7 0 0.0 7 30
394 A 400 ILE I S t X TS- 0 0 -101.4 143.0 179.9 -94.2 77.7 138.6 391 -1.3 397 -2.3 0 0.0 0 0.0 10 36
395 A 401 PRO P T T 3 TS+ 0 0 -53.8 110.0 179.6 11.1 113.1 111.8 0 0.0 0 0.0 0 0.0 0 0.0 5 29
396 A 402 GLY G T e 3 TS+ 0 0 96.1 10.8 179.4 157.3 86.1 55.0 0 0.0 339 -2.3 0 0.0 0 0.0 8 32
397 A 403 THR T E E CK < T + 338 0 -72.2 124.0 178.1 173.1 15.7 124.2 394 -2.3 0 0.0 0 0.0 0 0.0 13 42
398 A 404 ILE I E E C* - 0 0 -97.9 -40.8 179.4 -15.6 66.6 38.9 337 -2.5 0 0.0 0 0.0 0 0.0 12 46
399 A 405 ARG R E E CK - 337 0 -158.4 164.0 178.4 -169.0 50.6 169.4 337 -2.4 337 -1.2 0 0.0 0 0.0 10 48
400 A 406 ALA A E E CK - 336 0 -154.7 145.2 -178.8 -176.1 14.0 162.6 0 0.0 0 0.0 0 0.0 0 0.0 12 55
401 A 407 ARG R E E CK - 335 0 -154.7 138.7 179.3 -137.3 27.7 170.5 335 -2.0 335 -1.7 0 0.0 403 -1.0 8 50
402 A 408 LEU L E E CK - 334 0 -96.0 93.7 -177.9 -178.7 22.3 142.5 0 0.0 0 0.0 0 0.0 0 0.0 11 43
403 A 409 LEU L E E C* 0 0 -63.4 -33.1 178.4 999.9 999.9 38.3 333 -1.3 0 0.0 401 -1.0 0 0.0 11 51
404 A 410 TYR Y E E CK 333 0 -179.3 999.9 999.9 999.9 999.9 159.5 333 -1.6 333 -2.8 0 0.0 0 0.0 8 40
1psdA.pdb
1PSD OXIDOREDUCTASE (NAD(A)) D-3-PHOSPHOGLYCERATE DEHYDROGENASE (PHOSPHOGLYCERA ESCHERICHIA COLI CLONE FROM E. COLI STRAIN K12 BU
author author
Kabs/Sand TT EEE S HHHHHHHHHTT EEE SS HHHHHHHHTT SEEEE TT B HHHHHH SS EEEESSS TTB HHHHHTTT EE TT Kabs/Sand
chirality -++----++----+++++++++-++++----+----++++++++++-+--+--++--+-+++++++++++----+-+++++--++++++-+---+--++ chirality
bends SS S SSSSSSSSSSS SS SSSSSSSSSS S SS SSSSSS SS SSS SS SSSSSSSS SS bends
turns TTTT TTTTTTTTTTTTT TTTTTTTTTTTT TTTT TTTTTTTT TTTTTTTTTTTTTT TTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >>3<< >33< >33< >33< >33X>3<< >33< >33X>3<< >3> 3-turns
bridge-2 bbb cccc dd bridge-2
bridge-1 aaa bbb aaa a cccc a dd bridge-1
sheets AAA AAA AAAA AAAA AA sheets
4-turns >>>>XXX<<<< >>>>XX<<<< >>>><<<< >>>4<<< 4-turns
summary tTTteEEEeS hHHHHHHHHHhTt eEEEeSS hHHHHHHHHhTteEEEEtTTt BhHHHHHHhSS EEEEeSS tTTBhHHHHHhTTteEE tTT summary
sequence EKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPF sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTHHHHHHHHHHHHHHHHTTHHHHHHHHTTT GGG STT EEEEE STTHHHHHHHHHHTT EEEEE SS TT EE S HHHHHHH SE Kabs/Sand
chirality ++++++++++++++++++-++++++++++-+-++++++++--+++-----+-+-++++++++++++-+--+--+-+-------+----+-+++++++-+- chirality
bends SSSSSSSSSSSSSSSSS SSSSSSSSSS SS SSS S SSSSSSSSSSSSSSS SS SS S SSSSSSS SS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTT TTTT TTTTTTTTTTTTTTTT TTTT TTTTTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns <3< >33< >>3<< >>3<< >33< >33< >3><3< >33< >33< 3-turns
bridge-2 ffff gg h bridge-2
bridge-1 eeeee eeeee gg f bridge-1
sheets BBBBB BBBBB BB B sheets
4-turns >>>>XXXXXXXXXX<<<<>>>>XX<<<< >4>>X>XXXX<<<< >>>>X<<<< 4-turns
summary ThHHHHHHHHHHHHHHHHhhHHHHHHHHhTTt gGGGg tTTeEEEEEe tThHHHHHHHHHHhTtEEEEE SS tTTtEEeShHHHHHHHheE summary
sequence SNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEE STTTTT B HHHHHHS TTEEEEE S TTSB HHHHHHHHHTTSEEEEEE SS SSTTS GGGG TTEEE SS SS HHHHHHHHH Kabs/Sand
chirality --++--+-+++-+++-++++++--++----++--+++--+++++++++-++-----++--+-----++--++-++++-++--+--+++++-+++++++++ chirality
bends SSSSSS S SSSSSSS SS S SSSS SSSSSSSSSSSSSS SS SSSSS SSSS SSS SS SS SSSSSSSSS bends
turns TTTTTTT TTTTTTTTTTTT TTTT TTTTTTTTTTTTT TTTT TTTTTTTTT TTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33X33< >33<>33< >33< >33< >33< >>><444< >>>><<<< >>>>XXX<<<< >>>>XXXXXX 4-turns
summary EEEe tTTTTTtBhHHHHHHhtTTEEEEEeStTTtBhHHHHHHHHHhTeEEEEEEe SS StTTt gGGGGgTeEEEeSS SS hHHHHHHHHH summary
sequence VSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGL sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand HHHHHHHHHHHH TT SSS SS EEEEEEE TTHHHHHHHHHHTTT EEEEEEEEE SSEEEEEEEEE HHHHHHHHHHHHTSTTEEEE Kabs/Sand
chirality +++++++++++-+++++-++--++---++-+-+---+--+-+++++++++++++-+------++----+--+-----+--+++++++++++++-+++--- chirality
bends SSSSSSSSSSSS SS SSS SS SSSSSSSSSSSSSS SS S SSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33X>3<< >>3>>>X>>>XXXXXX<<<< 4-turns
summary HHHHHHHHHHHHh tTTtSSS SSeEEEEEEEetThHHHHHHHHHHhTTtEEEEEEEEEeSeEEEEEEEEE hHHHHHHHHHHHHhtTeEEEE summary
sequence EVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRA sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand EEEE Kabs/Sand
chirality -- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 KK*K bridge-1
sheets CCCC sheets
4-turns 4-turns
summary EEEE summary
sequence RLLY sequence