Comparison of PREDITOR
predictions with PDB-derived angles for Thiol Ester Dehydrase (E.coli) .
Chemical shifts were obtained from Cornilescu G, Delaglio F, Bax A. J. Biomol. NMR. 1999; 13: 289-302.,
Reference structure is 1MKAA.
PDB Homologue: 1MKB; BLAST E value= 2e-69; %Seq Identity= 88.13
Res# AA φpred Error φexp ψpred Error ψexp χ1pred Conf χ1exp ωpred ωexp
6 S -145.64* 21.00 -145.56 153.59* 21.00 161.36 60.00* 0.85 58.27 180.00 -179.46
7 Y -134.64* 21.00 -141.52 140.42* 21.00 142.35 -60.00* 0.85 -69.28 180.00 -179.71
8 T -93.94* 21.00 -88.76 174.67* 21.00 172.66 60.00* 0.85 66.20 180.00 178.15
9 K -54.26* 5.50 -58.81 -45.20* 5.50 -40.40 180.00* 0.85 168.22 180.00 179.51
10 E -62.70* 5.50 -60.67 -31.83* 5.50 -38.42 -60.00* 0.85 -73.70 180.00 178.97
11 D -69.27* 5.50 -66.85 -40.15* 5.50 -42.85 -60.00* 0.85 -66.23 180.00 -179.04
12 L -69.21* 5.50 -64.46 -32.03* 5.50 -33.63 -60.00* 0.85 -57.43 180.00 178.34
13 L -72.04* 5.50 -73.54 -36.92* 5.50 -36.64 -60.00* 0.85 -70.17 180.00 177.64
14 A -66.01* 5.50 -65.42 -40.20* 5.50 -37.81 NONE 0.00 NONE 180.00 178.46
15 S -52.21* 21.00 -56.75 -47.12* 21.00 -44.47 180.00* 0.85 179.42 180.00 179.64
16 G -63.91* 31.00 -59.17 -26.88* 31.00 -22.61 NONE 0.00 NONE 180.00 179.31
17 R -85.63* 41.00 -101.88 -4.99* 41.00 4.15 -60.00* 0.85 -67.08 180.00 179.64
18 G 82.38* 41.00 72.15 9.12* 41.00 28.22 NONE 0.00 NONE 180.00 179.98
19 E -86.13* 41.00 -101.87 -30.74* 41.00 0.17 -60.00* 0.85 -67.27 180.00 -179.37
20 L -61.80* 31.00 -95.13 -64.02* 31.00 -55.83 180.00* 0.85 -165.84 180.00 -179.06
25 G -100.30* 41.00 -78.44 170.24* 41.00 165.86 NONE 0.00 NONE 180.00 179.71
26 P -71.43* 31.00 -76.10 164.16* 31.00 160.40 26.60* 0.85 35.31 180.00 178.58
27 Q -124.48* 31.00 -113.66 153.37* 31.00 146.57 -60.00* 0.85 -64.51 180.00 174.58
28 L -92.85* 21.00 -86.81 164.12* 21.00 158.99 -60.00* 0.85 -88.67 180.00 178.75
29 P -74.76* 11.00 -67.67 169.71* 11.00 161.42 -17.77* 0.85 -29.14 180.00 178.73
30 A -102.47* 11.00 -102.73 164.62* 11.00 168.74 NONE 0.00 NONE 180.00 178.98
31 P -55.74* 11.00 -61.21 148.04* 11.00 147.50 -33.72* 0.85 -31.93 0.00 2.04
32 N -92.01* 5.50 -91.95 15.02* 5.50 20.15 -60.00* 0.85 -62.57 180.00 178.44
33 M -90.22* 5.50 -93.29 -14.75* 5.50 -16.02 -60.00* 0.85 -85.01 180.00 178.38
34 L -65.50* 21.00 -64.03 123.28* 21.00 122.51 180.00* 0.85 177.59 180.00 -177.36
35 M -113.00* 11.00 -109.45 21.00* 11.00 20.88 -60.00* 0.85 -75.05 180.00 177.67
36 M -136.36* 11.00 -145.70 153.09* 11.00 152.06 -60.00* 0.85 63.36 180.00 179.66
37 D -108.02* 5.50 -99.33 -28.91* 5.50 -26.45 -60.00* 0.85 -71.37 180.00 178.85
38 R -159.22* 21.00 -163.13 156.68* 21.00 157.38 60.00* 0.85 60.71 180.00 178.15
39 V -114.50* 31.00 -109.98 111.99* 31.00 111.62 180.00* 0.85 173.36 180.00 -177.04
40 V -88.86* 31.00 -82.14 -27.41* 31.00 -22.85 -60.00* 0.85 -55.44 180.00 179.26
41 K -151.02* 31.00 -160.08 127.04* 31.00 136.18 180.00* 0.85 -173.11 180.00 178.43
42 M -132.80* 31.00 -140.65 125.07* 31.00 120.25 -60.00* 0.85 -73.15 180.00 179.55
43 T -141.68* 21.00 -135.63 143.59* 21.00 150.55 60.00* 0.85 59.80 180.00 -179.82
44 E -79.86* 15.50 -79.30 -1.98* 15.50 -25.62 60.00* 0.85 -63.81 180.00 178.26
45 T -128.99* 21.00 -113.78 -169.39* 21.00 -172.72 60.00* 0.85 55.79 180.00 179.54
46 G 72.72* 21.00 85.30 179.22* 21.00 -175.28 NONE 0.00 NONE 180.00 -177.25
47 G 92.82* 21.00 81.52 168.30* 21.00 171.76 NONE 0.00 NONE 180.00 -179.19
48 N -54.68* 15.50 -60.44 -25.79* 15.50 -17.80 -60.00* 0.85 -67.06 180.00 179.97
49 F -110.51* 5.50 -117.23 3.84* 5.50 8.70 -60.00* 0.85 -49.76 180.00 -179.01
50 D 60.88* 11.00 55.54 22.54* 11.00 30.29 180.00* 0.85 -149.31 180.00 -179.72
51 K -118.91* 5.50 -123.38 18.32* 5.50 15.35 -60.00* 0.85 -71.73 180.00 -179.87
52 G 135.64* 21.00 134.82 150.57* 21.00 144.49 NONE 0.00 NONE 180.00 -177.99
53 Y -156.51* 11.00 -149.32 143.06* 11.00 142.36 180.00* 0.85 -179.26 180.00 177.24
54 V -142.35* 11.00 -140.90 136.28* 11.00 131.46 60.00* 0.85 178.71 180.00 176.20
55 E -127.74* 11.00 -126.95 131.20* 11.00 130.90 180.00* 0.85 -178.38 180.00 -179.35
56 A -136.12* 11.00 -137.26 168.46* 11.00 165.85 NONE 0.00 NONE 180.00 -178.79
57 E -142.79* 11.00 -138.41 151.86* 11.00 151.50 -60.00* 0.85 -50.58 180.00 176.88
58 L -130.38* 11.00 -128.79 128.70* 11.00 123.54 180.00* 0.85 172.63 180.00 178.74
59 D -88.76* 11.00 -80.50 132.02* 11.00 134.61 -60.00* 0.85 -68.91 180.00 -179.87
60 I -96.38* 11.00 -103.57 140.56* 11.00 137.78 -60.00* 0.85 -60.02 180.00 175.98
61 N -149.84* 21.00 -148.05 149.82* 21.00 149.78 60.00* 0.85 72.11 180.00 -179.16
62 P -58.77* 31.00 -57.79 -19.03* 31.00 -18.77 -24.84* 0.85 -24.14 180.00 -177.96
63 D -90.43* 31.00 -88.11 -0.18* 31.00 -4.90 -60.00* 0.85 -58.76 180.00 179.35
64 L -55.61* 31.00 -54.85 134.94* 31.00 134.65 -60.00* 0.85 -67.02 180.00 -177.41
65 W -45.75* 31.00 -44.58 -45.21* 31.00 -45.01 60.00* 0.85 70.92 180.00 -177.79
66 F -63.88* 31.00 -63.20 -20.04* 31.00 -22.81 60.00* 0.85 49.32 180.00 179.37
67 F -72.64* 31.00 -69.65 -33.32* 31.00 -25.99 -60.00* 0.85 -76.33 180.00 -179.38
68 G -68.57* 21.00 -76.88 -28.11* 21.00 -20.22 NONE 0.00 NONE 180.00 -178.00
69 C -111.29* 5.50 -121.26 -4.15* 5.50 -11.97 60.00* 0.85 55.16 180.00 -177.77
70 H -139.88* 11.00 -127.05 83.88* 11.00 81.03 180.00* 0.85 -157.99 0.00 -1.14
71 F -120.26* 11.00 -117.55 163.47* 11.00 170.25 -60.00* 0.85 -54.64 180.00 179.29
72 I -60.81* 11.00 -67.64 114.14* 11.00 115.43 -60.00* 0.85 -67.57 180.00 -179.81
74 D 88.58* 21.00 84.00 0.33* 21.00 5.92 180.00* 0.85 NONE 180.00 179.78
76 V -156.53* 31.00 -157.26 68.94* 31.00 65.52 180.00* 0.85 177.63 180.00 -179.56
80 C -60.41* 31.00 -57.39 -31.46* 31.00 -31.93 60.00* 0.85 70.95 180.00 -179.48
81 L -74.44* 21.00 -74.02 -35.78* 21.00 -33.87 -60.00* 0.85 -66.74 180.00 177.27
83 L -64.54* 5.50 -62.64 -44.44* 5.50 -42.79 180.00* 0.85 174.89 180.00 179.71
84 D -62.48* 5.50 -64.23 -33.45* 5.50 -36.08 180.00* 0.85 -147.02 180.00 178.81
85 A -60.55* 5.50 -56.99 -37.69* 5.50 -39.68 NONE 0.00 NONE 180.00 179.54
86 M -68.37* 5.50 -65.84 -38.94* 5.50 -41.31 -60.00* 0.85 -69.41 180.00 177.46
87 W -67.00* 5.50 -65.89 -38.92* 5.50 -41.30 -60.00* 0.85 -84.71 180.00 179.37
88 Q -57.82* 5.50 -57.99 -45.02* 5.50 -44.68 -60.00* 0.85 -69.42 180.00 -179.87
89 L -65.38* 5.50 -66.63 -42.46* 5.50 -38.88 -60.00* 0.85 -70.85 180.00 178.10
90 V -61.07* 5.50 -62.45 -41.84* 5.50 -47.59 180.00* 0.85 172.53 180.00 179.03
91 G -66.54* 5.50 -64.60 -34.77* 5.50 -39.07 NONE 0.00 NONE 180.00 178.97
92 F -67.90* 5.50 -60.88 -38.91* 5.50 -43.21 180.00* 0.85 -173.58 180.00 179.54
93 Y -65.88* 5.50 -60.03 -46.15* 5.50 -45.03 180.00* 0.85 -171.77 180.00 178.40
94 L -57.75* 5.50 -57.17 -36.96* 5.50 -39.87 -60.00* 0.85 -62.70 180.00 178.92
96 W -64.58* 5.50 -63.06 -35.41* 5.50 -35.44 180.00* 0.85 178.85 180.00 178.66
97 L -72.61* 5.50 -75.83 -12.16* 5.50 -2.31 -60.00* 0.85 -67.02 180.00 -179.65
98 G 103.84* 21.00 99.29 12.68* 21.00 8.50 NONE 0.00 NONE 180.00 179.13
99 G -70.53* 31.00 -67.62 144.00* 31.00 142.62 NONE 0.00 NONE 180.00 179.42
100 E -109.71* 21.00 -116.01 150.06* 21.00 141.56 -60.00* 0.85 -67.32 180.00 179.79
101 G 124.11* 21.00 135.68 163.74* 21.00 169.05 NONE 0.00 NONE 180.00 177.34
102 K -88.41* 21.00 -78.56 145.77* 21.00 132.88 -60.00* 0.85 -64.73 180.00 178.51
103 G -83.22* 21.00 -78.37 144.41* 21.00 137.41 NONE 0.00 NONE 180.00 177.44
104 R -145.01* 31.00 -144.64 123.81* 31.00 122.54 -60.00* 0.85 -67.01 180.00 177.25
105 A -68.40* 31.00 -69.42 135.62* 31.00 136.67 NONE 0.00 NONE 180.00 -179.61
106 L -104.88* 31.00 -102.89 -27.43* 31.00 -22.73 -60.00* 0.85 -60.04 180.00 178.19
107 G 163.54* 31.00 153.19 -171.76* 31.00 -168.35 NONE 0.00 NONE 180.00 179.13
108 V -159.44* 21.00 -161.47 152.62* 21.00 149.19 60.00* 0.85 63.55 180.00 175.63
109 G -85.99* 21.00 -84.13 -130.44* 21.00 -143.20 NONE 0.00 NONE 180.00 -178.37
110 E -69.15* 21.00 -57.68 136.41* 21.00 136.24 180.00* 0.85 -165.66 180.00 176.23
111 V -126.53* 11.00 -126.27 129.60* 11.00 132.32 180.00* 0.85 176.13 180.00 179.23
112 K -128.05* 11.00 -130.49 127.53* 11.00 126.06 -60.00* 0.85 -73.72 180.00 178.47
113 F -107.16* 11.00 -108.32 110.23* 11.00 114.94 -60.00* 0.85 -62.00 180.00 -179.31
114 T -110.81* 5.50 -112.93 17.69* 5.50 -6.18 60.00* 0.85 62.84 180.00 179.98
115 G -175.64* 21.00 -151.54 -179.70* 21.00 177.77 NONE 0.00 NONE 180.00 -177.79
116 Q -133.21* 21.00 -129.11 161.82* 21.00 162.81 60.00* 0.85 59.54 180.00 176.68
117 V -107.10* 21.00 -108.35 113.06* 21.00 110.65 180.00* 0.85 178.94 180.00 179.06
118 L -96.76* 21.00 -95.63 162.20* 21.00 161.01 -60.00* 0.85 -64.54 180.00 -179.84
119 P -66.65* 21.00 -63.44 -3.53* 21.00 -9.30 25.58* 0.85 23.66 180.00 178.16
120 T -93.68* 21.00 -90.40 -5.16* 21.00 -9.77 60.00* 0.85 42.69 180.00 178.66
121 A -70.94* 31.00 -69.59 164.34* 31.00 167.49 NONE 0.00 NONE 180.00 -179.37
122 K -110.84* 31.00 -117.44 -36.87* 31.00 -36.43 -60.00* 0.85 -68.37 180.00 -178.10
123 K -151.49* 31.00 -147.68 142.45* 31.00 133.64 180.00* 0.85 -172.23 180.00 176.56
124 V -111.71* 21.00 -105.92 131.10* 21.00 132.72 180.00* 0.85 169.02 180.00 180.00
125 T -113.00* 21.00 -114.92 136.67* 21.00 134.37 -60.00* 0.85 -68.50 180.00 178.32
126 Y -114.32* 11.00 -114.09 130.55* 11.00 131.63 -60.00* 0.85 -55.74 180.00 177.33
127 R -127.58* 11.00 -128.26 123.97* 11.00 126.53 -60.00* 0.85 -68.16 180.00 -178.93
128 I -114.75* 11.00 -116.83 123.70* 11.00 126.32 -60.00* 0.85 -53.60 180.00 -179.49
129 H -109.77* 21.00 -113.64 106.66* 21.00 105.98 -60.00* 0.85 -57.11 180.00 -178.59
130 F -73.74* 31.00 -72.99 133.96* 31.00 137.36 -60.00* 0.85 -76.79 180.00 178.46
131 K -103.52* 31.00 -113.67 -49.51* 31.00 -23.60 -60.00* 0.85 59.16 180.00 179.55
132 R -142.58* 31.00 -162.77 141.22* 31.00 140.04 -60.00* 0.85 -175.41 180.00 -179.82
133 I -132.24* 31.00 -135.13 134.67* 31.00 131.76 -60.00* 0.85 -60.60 180.00 177.43
140 M -140.85* 21.00 -145.34 147.77* 21.00 145.85 180.00* 0.85 174.89 180.00 -179.43
141 G -131.26* 21.00 -127.36 137.28* 21.00 142.53 NONE 0.00 NONE 180.00 179.94
142 L -120.81* 21.00 -130.02 131.66* 21.00 131.14 180.00* 0.85 -169.75 180.00 -177.83
143 A -158.43* 21.00 -156.63 162.96* 21.00 166.07 NONE 0.00 NONE 180.00 175.07
144 D -107.11* 31.00 -108.43 151.09* 31.00 151.99 -60.00* 0.85 -75.89 180.00 -178.50
145 G -136.97* 31.00 -132.99 155.28* 31.00 155.77 NONE 0.00 NONE 180.00 179.94
146 E -135.01* 21.00 -136.98 144.27* 21.00 138.65 -60.00* 0.85 -50.64 180.00 177.58
147 V -124.80* 21.00 -125.07 126.54* 21.00 125.63 180.00* 0.85 179.26 180.00 -179.96
148 L -120.39* 11.00 -122.10 143.68* 11.00 146.51 -60.00* 0.85 -55.62 180.00 176.86
149 V -118.69* 11.00 -121.89 116.03* 11.00 119.71 60.00* 0.85 64.29 180.00 -178.94
150 D 50.03* 11.00 49.99 41.65* 11.00 49.19 -60.00* 0.85 -60.21 180.00 178.34
151 G 86.33* 21.00 76.03 -6.01* 21.00 6.39 NONE 0.00 NONE 180.00 -179.73
152 R -95.82* 21.00 -120.13 122.41* 21.00 127.67 180.00* 0.85 -56.28 180.00 -178.92
153 L -69.03* 21.00 -66.27 120.83* 21.00 127.14 180.00* 0.85 -177.46 180.00 179.59
154 I -121.75* 5.50 -123.42 -28.36* 5.50 -28.35 60.00* 0.85 54.89 180.00 178.19
155 Y -128.99* 11.00 -133.93 142.06* 11.00 149.25 -60.00* 0.85 -46.65 180.00 175.03
156 T -131.76* 11.00 -136.70 150.63* 11.00 146.20 60.00* 0.85 56.84 180.00 178.49
157 A -145.30* 11.00 -140.25 121.46* 11.00 125.03 NONE 0.00 NONE 180.00 178.31
158 S -97.25* 11.00 -98.29 142.57* 11.00 140.51 -60.00* 0.85 -70.22 180.00 175.88
159 D 56.87* 11.00 55.62 49.49* 11.00 52.40 -60.00* 0.85 -59.29 180.00 175.22
160 L -63.91* 11.00 -66.36 132.58* 11.00 135.69 -60.00* 0.85 -68.41 180.00 -179.09
161 K -128.46* 21.00 -130.27 128.75* 21.00 130.32 180.00* 0.85 -166.68 180.00 -179.39
162 V -136.90* 21.00 -142.85 142.38* 21.00 142.49 180.00* 0.85 175.76 180.00 177.80
163 G -125.50* 21.00 -130.67 154.76* 21.00 159.72 NONE 0.00 NONE 180.00 176.76
164 L -106.52* 21.00 -109.29 134.07* 21.00 135.35 -60.00* 0.85 -59.30 180.00 -178.18
165 F -123.76* 21.00 -131.23 115.38* 21.00 131.75 -60.00* 0.85 -55.05 180.00 178.18
Have a problem with PREDITOR or a suggestion? Contact
Mark Berjanskii , Steve Neal ,
or David Wishart .