|
|
|
Model |
Ligand |
Chain |
Residue |
Probe Score |
ab-initio/ optimized |
auto/ man. |
clash |
angles rmsz |
bonds rmsz |
bond outlier |
angle outlier |
tors outlier |
res inclusion |
PTQ |
MG |
NA |
HOH |
MM |
NNP |
1 |
T0201EM015_1
|
optim |
auto+man |
PTQ |
B |
2001 |
|
0 |
0.74 |
0.85 |
1 |
0 |
3 |
0.45 |
0.76 |
0.72 |
0.91 |
0.82 |
4.4 |
5.8 |
2 |
T0201EM015_1
|
optim |
auto+man |
PTQ |
D |
2001 |
|
0 |
0.85 |
0.89 |
1 |
1 |
3 |
0.42 |
0.78 |
0.59 |
0.90 |
0.78 |
4.4 |
4 |
3 |
T0201EM015_1
|
optim |
auto+man |
PTQ |
A |
2001 |
43 |
0 |
0.75 |
0.9 |
1 |
1 |
3 |
0.50 |
0.76 |
0.66 |
0.88 |
0.80 |
4.4 |
4 |
4 |
T0201EM015_1
|
optim |
auto+man |
PTQ |
C |
2001 |
|
0 |
1.3 |
0.72 |
0 |
3 |
1 |
0.42 |
0.77 |
0.82 |
0.90 |
0.80 |
8.1 |
3.6 |
5 |
T0201EM014_1
|
optim |
manual |
PTQ |
A |
2001 |
25.6 |
0 |
0.28 |
0.12 |
0 |
0 |
3 |
0.40 |
0.82 |
0.91 |
0.89 |
0.86 |
4.2 |
3.8 |
6 |
T0201EM013_1
|
optim |
auto+man |
PTQ |
A |
2001 |
2 |
2 |
1.58 |
1.61 |
2 |
4 |
4 |
0.42 |
0.63 |
0.56 |
0.91 |
0.48 |
7.7 |
8.4 |
7 |
T0201EM012_1
|
optim |
auto+man |
PTQ |
A |
2001 |
40.6 |
0 |
1.06 |
0.48 |
0 |
2 |
4 |
0.85 |
0.81 |
0.90 |
0.91 |
0.85 |
7.4 |
6.1 |
8 |
T0201EM011_1
|
abinit+opt |
auto+man |
PTQ |
D |
1101 |
|
0 |
1.23 |
1.44 |
3 |
1 |
6 |
0.42 |
0.66 |
0.83 |
0.89 |
- |
8 |
7.3 |
9 |
T0201EM011_1
|
abinit+opt |
auto+man |
PTQ |
C |
1101 |
|
0 |
1.29 |
1.75 |
5 |
2 |
4 |
0.42 |
0.59 |
0.89 |
0.88 |
- |
4.7 |
6.1 |
10 |
T0201EM011_1
|
abinit+opt |
auto+man |
PTQ |
A |
1101 |
41.3 |
0 |
1.81 |
1.52 |
2 |
5 |
4 |
0.35 |
0.63 |
0.88 |
0.83 |
- |
6.4 |
7.8 |
11 |
T0201EM011_1
|
abinit+opt |
auto+man |
PTQ |
B |
1101 |
|
0 |
1.46 |
1.16 |
2 |
6 |
6 |
0.40 |
0.67 |
0.89 |
0.86 |
- |
7.3 |
9.8 |
12 |
T0201EM010_1
|
abinit+opt |
auto+man |
PTQ |
A |
1101 |
39.8 |
1 |
0.54 |
0.18 |
0 |
0 |
5 |
0.80 |
0.69 |
0.90 |
- |
0.92 |
8.7 |
9 |
13 |
T0201EM010_1
|
abinit+opt |
auto+man |
PTQ |
C |
1101 |
|
1 |
0.54 |
0.19 |
0 |
0 |
5 |
0.75 |
0.69 |
0.90 |
- |
0.93 |
8.1 |
9 |
14 |
T0201EM010_1
|
abinit+opt |
auto+man |
PTQ |
D |
1101 |
|
0 |
0.54 |
0.18 |
0 |
0 |
5 |
0.80 |
0.70 |
0.90 |
- |
0.93 |
7.8 |
7.9 |
15 |
T0201EM010_1
|
abinit+opt |
auto+man |
PTQ |
B |
1101 |
|
0 |
0.54 |
0.18 |
0 |
0 |
5 |
0.75 |
0.69 |
0.90 |
- |
0.93 |
7.8 |
7.3 |
16 |
T0201EM009_1
|
optim |
auto+man |
PTQ |
A |
2001 |
21.7 |
1 |
1.27 |
1.32 |
2 |
2 |
2 |
0.70 |
0.78 |
0.90 |
0.87 |
0.92 |
5.6 |
4.9 |
17 |
T0201EM009_1
|
optim |
auto+man |
PTQ |
C |
2001 |
|
1 |
1.27 |
1.32 |
2 |
2 |
2 |
0.70 |
0.79 |
0.89 |
0.89 |
0.91 |
5.6 |
4.9 |
18 |
T0201EM009_1
|
optim |
auto+man |
PTQ |
B |
2001 |
|
0 |
1.27 |
1.32 |
2 |
2 |
2 |
0.70 |
0.78 |
0.89 |
0.90 |
0.92 |
5.6 |
4.9 |
19 |
T0201EM009_1
|
optim |
auto+man |
PTQ |
D |
2001 |
|
0 |
1.27 |
1.32 |
2 |
2 |
2 |
0.70 |
0.78 |
0.90 |
0.90 |
0.92 |
5.6 |
6.5 |
20 |
T0201EM008_1
|
optim |
auto+man |
PTQ |
A |
2001 |
41.2 |
0 |
0.73 |
0.23 |
0 |
1 |
3 |
0.45 |
- |
- |
- |
- |
6.1 |
2.3 |
21 |
T0201EM007_1
|
optim |
auto+man |
PTQ |
B |
2101 |
|
2 |
1.67 |
1.77 |
7 |
4 |
2 |
0.20 |
0.26 |
0.90 |
0.81 |
0.53 |
3.2 |
1.1 |
22 |
T0201EM007_1
|
optim |
auto+man |
PTQ |
A |
1101 |
33.9 |
0 |
1.69 |
2.17 |
7 |
4 |
2 |
0.23 |
0.26 |
0.66 |
0.60 |
0.53 |
5.1 |
7.1 |
23 |
T0201EM007_1
|
optim |
auto+man |
PTQ |
D |
4101 |
|
1 |
1.7 |
1.5 |
4 |
6 |
3 |
0.33 |
0.50 |
0.47 |
0.37 |
0.53 |
6.2 |
7.5 |
24 |
T0201EM007_1
|
optim |
auto+man |
PTQ |
C |
3101 |
|
0 |
1.29 |
1.71 |
6 |
1 |
0 |
0.21 |
0.23 |
0.61 |
0.51 |
0.54 |
3.1 |
1 |
25 |
T0201EM006_1
|
abinit+opt |
auto+man |
PTQ |
A |
1101 |
29.3 |
0 |
1.13 |
1.05 |
0 |
3 |
5 |
0.85 |
0.79 |
0.90 |
0.86 |
0.85 |
4.6 |
4.3 |
26 |
T0201EM006_1
|
abinit+opt |
auto+man |
PTQ |
B |
1101 |
|
0 |
1.14 |
1.05 |
0 |
3 |
5 |
0.85 |
0.79 |
0.89 |
0.89 |
0.85 |
4.6 |
2.3 |
27 |
T0201EM006_1
|
abinit+opt |
auto+man |
PTQ |
C |
1101 |
|
0 |
1.14 |
1.05 |
0 |
3 |
5 |
0.85 |
0.79 |
0.89 |
0.88 |
0.85 |
5.2 |
2.3 |
28 |
T0201EM006_1
|
abinit+opt |
auto+man |
PTQ |
D |
1101 |
|
0 |
1.14 |
1.05 |
0 |
3 |
5 |
0.85 |
0.78 |
0.90 |
0.89 |
0.85 |
5.2 |
4.3 |
29 |
T0201EM005_2
|
not_optim |
auto+man |
PTQ |
D |
1101 |
|
1 |
1.34 |
1.34 |
4 |
2 |
5 |
0.85 |
0.81 |
0.89 |
0.86 |
0.90 |
6.2 |
7.1 |
30 |
T0201EM005_2
|
not_optim |
auto+man |
PTQ |
A |
1101 |
21.9 |
1 |
1.34 |
1.33 |
4 |
2 |
5 |
0.85 |
0.81 |
0.89 |
0.87 |
0.90 |
5.6 |
6.7 |
31 |
T0201EM005_2
|
not_optim |
auto+man |
PTQ |
C |
1101 |
|
1 |
1.35 |
1.28 |
3 |
2 |
6 |
0.85 |
0.81 |
0.89 |
0.85 |
0.90 |
5.9 |
6.5 |
32 |
T0201EM005_2
|
not_optim |
auto+man |
PTQ |
B |
1101 |
|
1 |
1.34 |
1.33 |
4 |
2 |
5 |
0.85 |
0.81 |
0.89 |
0.85 |
0.90 |
6.2 |
7.1 |
33 |
T0201EM005_1
|
not_optim |
auto+man |
PTQ |
B |
1101 |
|
4 |
1.37 |
1.88 |
6 |
2 |
6 |
0.80 |
0.73 |
0.89 |
0.85 |
0.90 |
9.4 |
12 |
34 |
T0201EM005_1
|
not_optim |
auto+man |
PTQ |
C |
1101 |
|
4 |
1.31 |
1.68 |
5 |
2 |
6 |
0.80 |
0.72 |
0.89 |
0.85 |
0.90 |
9.5 |
10.6 |
35 |
T0201EM005_1
|
not_optim |
auto+man |
PTQ |
A |
1101 |
0.1 |
4 |
1.38 |
1.88 |
6 |
2 |
6 |
0.80 |
0.73 |
0.89 |
0.87 |
0.90 |
9.5 |
9 |
36 |
T0201EM005_1
|
not_optim |
auto+man |
PTQ |
D |
1101 |
|
4 |
1.37 |
1.88 |
6 |
2 |
6 |
0.80 |
0.73 |
0.89 |
0.86 |
0.90 |
9.2 |
9 |
37 |
T0201EM004_2
|
abinit+opt |
auto+man |
PTQ |
A |
2001 |
23.4 |
0 |
1.67 |
2.39 |
4 |
4 |
5 |
0.38 |
0.62 |
0.81 |
0.69 |
- |
10 |
10.7 |
38 |
T0201EM004_2
|
abinit+opt |
auto+man |
PTQ |
B |
2001 |
|
0 |
1.67 |
2.39 |
4 |
4 |
6 |
0.38 |
0.56 |
0.51 |
0.86 |
- |
7.8 |
7.2 |
39 |
T0201EM004_2
|
abinit+opt |
auto+man |
PTQ |
C |
2001 |
|
0 |
1.67 |
2.39 |
4 |
4 |
5 |
0.28 |
0.16 |
0.30 |
0.15 |
- |
8 |
8.8 |
40 |
T0201EM004_2
|
abinit+opt |
auto+man |
PTQ |
D |
2001 |
|
0 |
1.67 |
2.39 |
5 |
4 |
4 |
0.40 |
0.48 |
- |
- |
- |
9.7 |
8.9 |
41 |
T0201EM004_1
|
abinit+opt |
auto+man |
PTQ |
B |
2001 |
|
5 |
1.67 |
2.39 |
4 |
4 |
5 |
0.70 |
0.70 |
0.89 |
0.89 |
- |
9.2 |
10.2 |
42 |
T0201EM004_1
|
abinit+opt |
auto+man |
PTQ |
D |
2001 |
|
10 |
1.67 |
2.4 |
4 |
4 |
5 |
0.70 |
0.71 |
- |
- |
- |
8.4 |
9.3 |
43 |
T0201EM004_1
|
abinit+opt |
auto+man |
PTQ |
C |
2001 |
|
32 |
1.67 |
2.39 |
4 |
4 |
5 |
0.70 |
0.70 |
0.88 |
0.88 |
- |
8.4 |
8.9 |
44 |
T0201EM004_1
|
abinit+opt |
auto+man |
PTQ |
A |
2001 |
-14.4 |
7 |
1.67 |
2.38 |
4 |
4 |
5 |
0.70 |
0.71 |
0.90 |
0.86 |
- |
9.2 |
9.7 |
45 |
T0201EM003_3
|
optim |
auto+man |
PTQ |
A |
2001 |
40.2 |
0 |
1.84 |
1.48 |
5 |
6 |
4 |
0.35 |
0.03 |
0.85 |
0.66 |
0.88 |
3.5 |
3.6 |
46 |
T0201EM003_2
|
optim |
auto+man |
PTQ |
A |
2001 |
23.1 |
0 |
1.9 |
2.82 |
6 |
4 |
3 |
0.38 |
0.71 |
0.87 |
0.88 |
0.88 |
8.1 |
10.7 |
47 |
T0201EM003_1
|
optim |
auto+man |
PTQ |
A |
2001 |
21 |
0 |
1.82 |
2.77 |
6 |
4 |
3 |
0.38 |
0.71 |
0.87 |
0.87 |
0.89 |
8.7 |
7 |
48 |
T0201EM002_3
|
abinit+opt |
auto |
PTQ |
D |
1101 |
|
2 |
2.24 |
2.26 |
4 |
8 |
3 |
0.85 |
0.54 |
- |
- |
0.33 |
17.3 |
12.6 |
49 |
T0201EM002_3
|
abinit+opt |
auto |
PTQ |
C |
1101 |
|
1 |
1.91 |
1.95 |
4 |
8 |
2 |
0.75 |
0.64 |
- |
- |
0.33 |
17.9 |
10 |
50 |
T0201EM002_3
|
abinit+opt |
auto |
PTQ |
B |
1101 |
|
4 |
1.79 |
1.93 |
2 |
7 |
4 |
0.70 |
0.64 |
- |
- |
0.36 |
19.7 |
20 |
51 |
T0201EM002_3
|
abinit+opt |
auto |
PTQ |
A |
1101 |
9.9 |
4 |
3.02 |
1.95 |
3 |
10 |
1 |
0.70 |
0.60 |
- |
- |
0.33 |
20.4 |
13.8 |
52 |
T0201EM002_2
|
not_optim |
auto |
PTQ |
A |
1101 |
23.6 |
1 |
2.6 |
2.6 |
7 |
9 |
5 |
0.75 |
0.72 |
- |
- |
0.80 |
17.1 |
13.9 |
53 |
T0201EM002_2
|
not_optim |
auto |
PTQ |
B |
1101 |
|
3 |
3.12 |
2.2 |
3 |
14 |
4 |
0.65 |
0.59 |
- |
- |
0.84 |
18.5 |
13.6 |
54 |
T0201EM002_2
|
not_optim |
auto |
PTQ |
C |
1101 |
|
2 |
2.31 |
2.38 |
7 |
8 |
3 |
0.80 |
0.79 |
- |
- |
0.82 |
5 |
6.7 |
55 |
T0201EM002_2
|
not_optim |
auto |
PTQ |
D |
1101 |
|
2 |
1.92 |
2.33 |
7 |
6 |
4 |
0.80 |
0.78 |
- |
- |
0.80 |
6 |
8.3 |
56 |
T0201EM002_1
|
abinit+opt |
auto |
PTQ |
D |
1101 |
|
1 |
2.96 |
2.24 |
6 |
9 |
7 |
0.70 |
0.58 |
- |
- |
0.63 |
25.7 |
13.6 |
57 |
T0201EM002_1
|
abinit+opt |
auto |
PTQ |
C |
1101 |
|
0 |
3.34 |
2.02 |
8 |
12 |
6 |
0.60 |
0.55 |
- |
- |
0.63 |
20.6 |
15.7 |
58 |
T0201EM002_1
|
abinit+opt |
auto |
PTQ |
B |
1101 |
|
3 |
2.36 |
1.82 |
7 |
10 |
7 |
0.60 |
0.56 |
- |
- |
0.66 |
4.2 |
2.4 |
59 |
T0201EM002_1
|
abinit+opt |
auto |
PTQ |
A |
1101 |
-1.3 |
1 |
2.32 |
2.33 |
8 |
7 |
4 |
0.45 |
0.50 |
- |
- |
0.63 |
22.6 |
13.6 |
60 |
T0201EM001_3
|
optim |
auto+man |
PTQ |
A |
2001 |
24.8 |
2 |
1.6 |
1.8 |
4 |
7 |
3 |
0.45 |
0.62 |
0.73 |
0.90 |
0.34 |
2.4 |
4.1 |
61 |
T0201EM001_2
|
optim |
auto+man |
PTQ |
A |
2001 |
32.3 |
2 |
1.43 |
1.29 |
2 |
5 |
4 |
0.40 |
0.65 |
0.64 |
0.49 |
0.32 |
6.3 |
8.2 |
62 |
T0201EM001_1
|
abinit+opt |
auto+man |
PTQ |
A |
2001 |
24.6 |
0 |
1.7 |
2.08 |
8 |
5 |
4 |
0.30 |
0.33 |
- |
-0.08 |
0.17 |
2.6 |
3.9 |
|
|
|