Comparison of PREDITOR
predictions with PDB-derived angles for HIV Protease .
Chemical shifts were obtained from Cornilescu G, Delaglio F, Bax A. J. Biomol. NMR. 1999; 13: 289-302.,
Reference structure is 1HVRA.
PDB Homologue: 1HVH; BLAST E value= 2e-34; %Seq Identity= 90.91
Res# AA φpred Error φexp ψpred Error ψexp χ1pred Conf χ1exp ωpred ωexp
2 Q -118.32* 31.00 -106.08 134.27* 31.00 137.20 180.00* 0.85 -171.14 180.00 176.86
3 V -121.54* 31.00 -117.21 135.82* 31.00 119.17 180.00* 0.85 -174.74 180.00 168.89
4 T -98.39* 21.00 -89.78 172.24* 21.00 159.38 60.00* 0.85 62.53 180.00 -164.58
6 W -57.91* 5.50 -81.43 -29.65* 5.50 -17.12 -60.00* 0.85 -57.92 180.00 179.52
7 Q -132.61* 11.00 -117.13 161.20* 11.00 157.25 180.00* 0.85 35.55 180.00 165.51
8 R -51.56* 11.00 -57.97 130.18* 11.00 131.91 -60.00* 0.85 -78.04 180.00 178.79
10 L -101.25* 11.00 -101.89 133.15* 11.00 145.52 -60.00* 0.85 -72.03 180.00 179.83
11 V -125.96* 11.00 -134.07 158.09* 11.00 158.36 -60.00* 0.85 104.76 180.00 168.78
12 T -92.46* 11.00 -81.56 125.68* 11.00 133.90 -60.00* 0.85 57.24 180.00 171.51
13 I -118.31* 11.00 -119.81 141.39* 11.00 153.71 60.00* 0.85 70.16 180.00 161.50
14 K -109.39* 11.00 -116.47 122.62* 11.00 135.86 180.00* 0.85 -177.97 180.00 177.91
15 I -146.15* 11.00 -150.89 123.28* 11.00 137.18 180.00* 0.85 -17.12 180.00 179.05
16 G 62.57* 21.00 59.65 28.23* 21.00 25.36 NONE 0.00 NONE 180.00 -174.32
17 G 76.19* 21.00 75.29 16.94* 21.00 -0.80 NONE 0.00 NONE 180.00 -177.22
18 Q -124.53* 21.00 -106.67 137.04* 21.00 151.60 -60.00* 0.85 -58.88 180.00 -179.46
19 L -95.81* 21.00 -105.13 131.88* 21.00 130.83 -60.00* 0.85 -82.25 180.00 -177.51
20 K -143.66* 11.00 -136.37 175.26* 11.00 166.07 -60.00* 0.85 -96.07 180.00 165.06
21 E -120.70* 21.00 -117.66 139.16* 21.00 155.24 -60.00* 0.85 -49.11 180.00 -173.60
22 A -136.79* 21.00 -148.76 160.30* 21.00 155.49 NONE 0.00 NONE 180.00 -174.21
23 L -99.10* 21.00 -88.42 122.03* 21.00 133.10 180.00* 0.85 -173.85 180.00 172.92
24 L -72.79* 31.00 -82.39 122.33* 31.00 119.90 -60.00* 0.85 -60.67 180.00 -167.13
25 D -132.82* 31.00 -130.12 102.05* 31.00 101.52 180.00* 0.85 -165.79 180.00 175.96
26 T -63.10* 21.00 -67.31 -18.14* 21.00 -23.12 60.00* 0.85 56.94 180.00 178.38
27 G -87.73* 21.00 -82.79 -4.35* 21.00 -9.07 NONE 0.00 NONE 180.00 -172.97
28 A -99.44* 11.00 -99.88 119.03* 11.00 126.50 NONE 0.00 NONE 180.00 -177.17
29 D -63.33* 5.50 -70.43 -41.56* 5.50 -36.13 -60.00* 0.85 -57.99 180.00 -177.66
30 D -115.02* 11.00 -128.15 166.72* 11.00 174.97 -60.00* 0.85 -73.62 180.00 -176.34
31 T -101.85* 11.00 -97.27 128.50* 11.00 131.39 -60.00* 0.85 -66.94 180.00 176.20
32 V -130.76* 11.00 -129.10 116.63* 11.00 125.06 180.00* 0.85 53.56 180.00 -174.81
33 L -104.56* 11.00 -115.08 149.17* 11.00 145.03 -60.00* 0.85 -95.10 180.00 168.51
34 E -62.28* 11.00 -56.07 179.44* 11.00 163.78 60.00* 0.85 -34.05 180.00 174.35
35 E -74.08* 21.00 -38.63 130.22* 21.00 118.80 60.00* 0.85 -148.61 180.00 -175.15
36 M -151.91* 21.00 -147.61 164.53* 21.00 159.30 60.00* 0.85 -74.90 180.00 164.66
37 S -77.04* 21.00 -79.67 99.73* 21.00 106.67 60.00* 0.85 11.91 180.00 166.51
38 L -115.56* 21.00 -116.31 126.16* 21.00 127.60 -60.00* 0.85 -77.34 180.00 166.28
40 G 97.93* 21.00 163.51 176.44* 21.00 -161.68 NONE 0.00 NONE 180.00 171.22
41 R -98.28* 11.00 -106.23 160.20* 11.00 171.48 -60.00* 0.85 86.17 180.00 -179.61
42 W -145.08* 11.00 -152.32 155.15* 11.00 162.10 60.00* 0.85 45.84 180.00 171.86
43 K -99.47* 11.00 -113.52 146.19* 11.00 139.69 -60.00* 0.85 -48.09 180.00 171.04
45 K -160.84* 11.00 -145.43 160.36* 11.00 155.17 180.00* 0.85 177.19 180.00 166.00
46 M -130.05* 11.00 -118.08 121.33* 11.00 146.01 180.00* 0.85 -63.63 180.00 174.94
47 I -102.00* 21.00 -128.01 143.28* 21.00 156.34 60.00* 0.85 59.40 180.00 -179.80
48 G -81.33* 21.00 -115.94 160.45* 21.00 142.25 NONE 0.00 NONE 180.00 -176.77
49 G -158.66* 31.00 -131.31 -159.57* 31.00 -154.89 NONE 0.00 NONE 180.00 -176.02
50 I -96.96* 31.00 -60.09 115.82* 31.00 -45.67 180.00* 0.85 -133.94 180.00 -172.98
51 G 59.94* 31.00 -100.23 21.24* 31.00 3.87 NONE 0.00 NONE 180.00 -178.93
52 G -164.37* 21.00 148.26 -153.92* 21.00 -158.33 NONE 0.00 NONE 180.00 -173.14
53 F -171.63* 21.00 -108.60 123.52* 21.00 143.01 60.00* 0.85 -86.98 180.00 166.69
54 I -114.83* 11.00 -120.27 131.09* 11.00 155.41 60.00* 0.85 61.62 180.00 172.77
55 K -90.91* 11.00 -98.57 123.72* 11.00 125.63 180.00* 0.85 -144.35 180.00 -175.83
56 V -128.92* 11.00 -125.87 169.43* 11.00 164.36 -60.00* 0.85 -59.72 180.00 169.48
57 R -103.97* 21.00 -103.34 119.65* 21.00 124.70 -60.00* 0.85 -43.31 180.00 175.97
58 Q -85.75* 21.00 -85.49 129.44* 21.00 123.95 180.00* 0.85 175.50 180.00 166.86
59 Y -125.47* 31.00 -117.30 139.84* 31.00 142.69 -60.00* 0.85 -67.15 180.00 -175.94
60 D -120.98* 31.00 -112.31 172.23* 31.00 165.22 60.00* 0.85 -63.31 180.00 -176.34
61 Q 49.42* 21.00 44.79 45.59* 21.00 51.80 -60.00* 0.85 -82.67 180.00 172.95
62 I -100.76* 11.00 -98.34 128.11* 11.00 137.48 -60.00* 0.85 -59.41 180.00 -178.65
63 L -73.38* 11.00 -90.42 120.66* 11.00 135.07 180.00* 0.85 172.49 180.00 177.44
64 I -124.57* 11.00 -132.46 131.78* 11.00 148.47 -60.00* 0.85 -71.54 180.00 170.54
65 E -107.66* 21.00 -122.46 109.40* 21.00 117.58 180.00* 0.85 -63.72 180.00 -169.82
66 I -105.07* 21.00 -112.20 124.99* 21.00 111.46 -60.00* 0.85 -54.62 180.00 -155.44
67 C 50.66* 31.00 47.09 -135.51* 31.00 -153.40 -60.00* 0.85 -73.18 180.00 175.87
69 H -62.91* 31.00 -123.51 142.43* 31.00 123.92 -60.00* 0.85 -57.76 180.00 174.61
70 K -109.35* 31.00 -88.40 144.67* 31.00 144.66 -60.00* 0.85 -55.75 180.00 177.60
71 A -148.47* 21.00 -142.67 160.34* 21.00 148.07 NONE 0.00 NONE 180.00 170.91
72 I -138.23* 11.00 -122.85 127.54* 11.00 138.16 -60.00* 0.85 -81.14 180.00 -176.96
73 G -176.09* 21.00 173.89 -167.73* 21.00 -170.67 NONE 0.00 NONE 180.00 -174.56
74 T -81.86* 11.00 -82.63 122.99* 11.00 133.17 -60.00* 0.85 -57.55 180.00 176.46
75 V -120.21* 11.00 -128.02 132.78* 11.00 132.85 180.00* 0.85 169.29 180.00 177.39
76 L -103.90* 11.00 -102.56 128.95* 11.00 134.40 -60.00* 0.85 -53.38 180.00 -178.11
77 V -106.83* 11.00 -116.52 141.01* 11.00 140.66 180.00* 0.85 -171.55 180.00 -173.05
78 G 175.56* 11.00 -179.19 -167.37* 11.00 -172.07 NONE 0.00 NONE 180.00 -175.82
80 T -86.69* 11.00 -87.36 101.81* 11.00 66.74 60.00* 0.85 35.85 180.00 170.84
82 V -144.63* 21.00 -148.87 148.88* 21.00 149.30 180.00* 0.85 61.42 180.00 177.22
83 N -80.64* 21.00 -80.51 118.53* 21.00 129.35 -60.00* 0.85 -73.54 180.00 -173.75
84 I -115.58* 21.00 -120.94 133.91* 21.00 125.42 -60.00* 0.85 -65.15 180.00 168.48
85 I -105.85* 11.00 -100.18 115.28* 11.00 118.16 -60.00* 0.85 -44.79 180.00 -174.15
86 G -96.51* 11.00 -107.58 177.58* 11.00 -170.28 NONE 0.00 NONE 180.00 -168.80
87 R -62.89* 5.50 -65.58 -23.15* 5.50 -27.12 -60.00* 0.85 -62.08 180.00 168.19
88 N -61.05* 5.50 -52.59 -28.10* 5.50 -33.09 60.00* 0.85 79.33 180.00 -179.51
89 L -98.53* 5.50 -101.77 -33.33* 5.50 -26.96 -60.00* 0.85 -100.98 180.00 179.54
90 L -59.04* 5.50 -62.21 -33.88* 5.50 -37.02 -60.00* 0.85 -67.82 180.00 177.99
91 T -69.99* 5.50 -65.56 -28.76* 5.50 -32.02 -60.00* 0.85 48.01 180.00 -179.61
92 Q -81.52* 15.50 -70.20 -32.58* 15.50 -31.26 -60.00* 0.85 -82.47 180.00 174.94
93 I -88.21* 21.00 -93.19 8.92* 21.00 6.19 60.00* 0.85 71.79 180.00 177.62
94 G 65.78* 21.00 73.66 25.71* 21.00 31.88 NONE 0.00 NONE 180.00 -178.95
95 A -66.36* 21.00 -76.60 144.00* 21.00 141.89 NONE 0.00 NONE 180.00 172.01
96 T -127.84* 21.00 -132.04 146.86* 21.00 162.97 60.00* 0.85 51.71 180.00 178.63
97 L -104.87* 21.00 -110.28 142.27* 21.00 136.86 180.00* 0.85 -164.12 180.00 -174.04
98 N -137.98* 31.00 -135.56 137.69* 31.00 134.07 -60.00* 0.85 -102.31 180.00 168.77
99 F -151.38* 31.00 -146.77 NONE 31.00 NONE 60.00* 0.85 62.30 180.00 NONE
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Mark Berjanskii , Steve Neal ,
or David Wishart .