| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| Id |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
| 1 |
1 |
|
B |
209 |
54 |
11069 |
◊ |
A |
x,y,z |
1_555 |
179 |
49 |
11989 |
1758.5 |
-29.5 |
0.018 |
2 |
1 |
0 |
0.258 |
2 |
|
L |
205 |
53 |
10897 |
◊ |
H |
x,y,z |
1_555 |
181 |
50 |
12001 |
1740.6 |
-28.4 |
0.022 |
2 |
1 |
0 |
0.258 |
| Average: |
1749.5 |
-28.9 |
0.020 |
2 |
1 |
0 |
0.258 |
| 2 |
3 |
|
H |
67 |
21 |
12001 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
58 |
16 |
11069 |
566.9 |
0.9 |
0.803 |
3 |
0 |
0 |
0.000 |
| 3 |
4 |
|
L |
56 |
15 |
10897 |
◊ |
A |
-x+1,y-1/2,-z+2 |
2_647 |
61 |
21 |
11989 |
514.5 |
1.2 |
0.852 |
3 |
1 |
0 |
0.000 |
| 4 |
5 |
|
H |
40 |
11 |
12001 |
◊ |
A |
x-1,y,z-1 |
1_454 |
39 |
11 |
11989 |
354.7 |
1.3 |
0.845 |
5 |
0 |
0 |
0.010 |
| 5 |
6 |
|
B |
32 |
11 |
11069 |
◊ |
A |
x-1,y,z |
1_455 |
41 |
17 |
11989 |
345.2 |
-5.5 |
0.193 |
0 |
0 |
0 |
0.035 |
| 6 |
7 |
|
H |
34 |
11 |
12001 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
33 |
10 |
11069 |
336.7 |
0.3 |
0.687 |
1 |
1 |
0 |
0.000 |
| 7 |
8 |
|
L |
27 |
8 |
10897 |
◊ |
A |
x,y,z |
1_555 |
24 |
7 |
11989 |
236.6 |
-2.7 |
0.385 |
0 |
0 |
0 |
0.000 |
9 |
|
B |
30 |
8 |
11069 |
◊ |
H |
x,y,z |
1_555 |
22 |
8 |
12001 |
222.6 |
-0.8 |
0.593 |
0 |
0 |
0 |
0.000 |
| Average: |
229.6 |
-1.8 |
0.489 |
0 |
0 |
0 |
0.000 |
| 8 |
10 |
|
L |
27 |
12 |
10897 |
◊ |
A |
x-1,y,z |
1_455 |
24 |
11 |
11989 |
222.1 |
-4.1 |
0.210 |
0 |
0 |
0 |
0.002 |
| 9 |
11 |
|
L |
19 |
7 |
10897 |
◊ |
B |
x,y,z |
1_555 |
21 |
8 |
11069 |
189.0 |
-0.4 |
0.634 |
4 |
0 |
0 |
0.001 |
| 10 |
12 |
|
L |
17 |
3 |
10897 |
x |
L |
x-1,y,z |
1_455 |
24 |
9 |
10897 |
170.6 |
-3.2 |
0.247 |
0 |
0 |
0 |
0.000 |
| 11 |
13 |
|
H |
24 |
7 |
12001 |
◊ |
B |
x-1,y,z-1 |
1_454 |
18 |
4 |
11069 |
164.6 |
-0.9 |
0.524 |
1 |
0 |
0 |
0.008 |
14 |
|
L |
17 |
4 |
10897 |
◊ |
A |
x-1,y,z-1 |
1_454 |
22 |
7 |
11989 |
146.9 |
-1.0 |
0.550 |
0 |
0 |
0 |
0.008 |
| Average: |
155.8 |
-0.9 |
0.537 |
1 |
0 |
0 |
0.008 |
| 12 |
15 |
|
B |
12 |
5 |
11069 |
x |
B |
x-1,y,z |
1_455 |
15 |
4 |
11069 |
122.2 |
-1.3 |
0.395 |
0 |
0 |
0 |
0.000 |
| 13 |
16 |
|
[SO4]B:301 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
19 |
9 |
11069 |
118.9 |
-16.0 |
0.858 |
1 |
0 |
0 |
0.119 |
| 14 |
17 |
|
[EDO]L:302 |
4 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
13 |
7 |
10897 |
108.0 |
3.4 |
0.532 |
2 |
0 |
0 |
0.000 |
| 15 |
18 |
|
[EDO]H:308 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
19 |
7 |
12001 |
95.8 |
2.7 |
0.463 |
1 |
0 |
0 |
0.000 |
| 16 |
19 |
|
H |
8 |
5 |
12001 |
◊ |
A |
x,y,z-1 |
1_554 |
11 |
5 |
11989 |
94.1 |
-0.4 |
0.582 |
0 |
0 |
0 |
0.000 |
| 17 |
20 |
|
[EDO]H:309 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
16 |
8 |
12001 |
92.6 |
2.7 |
0.445 |
1 |
0 |
0 |
0.000 |
| 18 |
21 |
|
[EDO]B:307 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
11069 |
86.2 |
3.1 |
0.333 |
1 |
0 |
0 |
0.000 |
| 19 |
22 |
|
[SO4]H:303 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
12001 |
82.9 |
-12.3 |
0.812 |
2 |
0 |
0 |
0.144 |
| 20 |
23 |
|
[EDO]A:304 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
11989 |
80.9 |
1.8 |
0.288 |
2 |
0 |
0 |
0.000 |
| 21 |
24 |
|
[EDO]H:311 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
12 |
4 |
12001 |
75.0 |
1.4 |
0.736 |
2 |
0 |
0 |
0.000 |
| 22 |
25 |
|
H |
8 |
4 |
12001 |
◊ |
B |
x,y,z-1 |
1_554 |
7 |
4 |
11069 |
74.5 |
0.4 |
0.648 |
0 |
0 |
0 |
0.000 |
| 23 |
26 |
|
[EDO]B:308 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
11069 |
73.4 |
2.6 |
0.306 |
0 |
0 |
0 |
0.000 |
| 24 |
27 |
|
[SO4]H:304 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
11 |
4 |
10897 |
73.1 |
-9.6 |
0.787 |
0 |
0 |
0 |
0.085 |
| 25 |
28 |
|
[EDO]A:305 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
11989 |
73.0 |
1.8 |
0.458 |
2 |
0 |
0 |
0.000 |
29 |
|
[EDO]H:307 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
12 |
5 |
12001 |
68.2 |
1.7 |
0.438 |
2 |
0 |
0 |
0.000 |
| Average: |
70.6 |
1.8 |
0.448 |
2 |
0 |
0 |
0.000 |
| 26 |
30 |
|
[SO4]H:306 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
12001 |
72.7 |
-8.9 |
0.920 |
0 |
0 |
0 |
0.097 |
| 27 |
31 |
|
[SO4]B:302 |
5 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
11069 |
72.2 |
-9.2 |
0.736 |
0 |
0 |
0 |
0.067 |
| 28 |
32 |
|
[SO4]H:301 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
12001 |
71.4 |
-10.0 |
0.864 |
2 |
0 |
0 |
0.119 |
| 29 |
33 |
|
[EDO]A:305 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
11069 |
70.6 |
1.1 |
0.196 |
0 |
0 |
0 |
0.000 |
34 |
|
[EDO]H:307 |
4 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
13 |
5 |
10897 |
68.1 |
1.6 |
0.253 |
0 |
0 |
0 |
0.000 |
| Average: |
69.4 |
1.3 |
0.225 |
0 |
0 |
0 |
0.000 |
| 30 |
35 |
|
[SO4]A:303 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
11989 |
70.0 |
-9.5 |
0.880 |
2 |
0 |
0 |
0.114 |
| 31 |
36 |
|
[SO4]B:305 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
11069 |
69.2 |
-8.3 |
0.852 |
1 |
0 |
0 |
0.064 |
| 32 |
37 |
|
[EDO]A:306 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
11 |
3 |
11989 |
65.9 |
2.3 |
0.295 |
0 |
0 |
0 |
0.000 |
| 33 |
38 |
|
[SO4]B:303 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
11069 |
64.6 |
-8.9 |
0.686 |
1 |
0 |
0 |
0.068 |
| 34 |
39 |
|
H |
9 |
3 |
12001 |
x |
H |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
12001 |
63.4 |
-0.4 |
0.530 |
0 |
0 |
0 |
0.000 |
| 35 |
40 |
|
H |
12 |
4 |
12001 |
◊ |
[SO4]B:303 |
-x,y-1/2,-z+1 |
2_546 |
4 |
1 |
185 |
62.7 |
-7.7 |
0.867 |
1 |
0 |
0 |
0.008 |
| 36 |
41 |
|
[EDO]H:310 |
3 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
12001 |
62.2 |
1.7 |
0.500 |
0 |
0 |
0 |
0.000 |
| 37 |
42 |
|
[SO4]A:303 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
11069 |
62.2 |
-7.3 |
0.857 |
1 |
0 |
0 |
0.056 |
| 38 |
43 |
|
[EDO]A:307 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
11989 |
61.7 |
2.5 |
0.335 |
0 |
0 |
0 |
0.000 |
| 39 |
44 |
|
[SO4]B:302 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
11989 |
61.4 |
-8.6 |
0.786 |
2 |
0 |
0 |
0.104 |
| 40 |
45 |
|
[SO4]H:305 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
10 |
3 |
10897 |
61.0 |
-7.8 |
0.808 |
0 |
0 |
0 |
0.068 |
| 41 |
46 |
|
[SO4]H:304 |
5 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
12001 |
60.1 |
-8.1 |
0.849 |
3 |
0 |
0 |
0.083 |
| 42 |
47 |
|
[SO4]A:302 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
11989 |
59.9 |
-8.1 |
0.882 |
1 |
0 |
0 |
0.093 |
| 43 |
48 |
|
[SO4]H:301 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
10897 |
59.7 |
-7.2 |
0.820 |
1 |
0 |
0 |
0.067 |
| 44 |
49 |
|
[GOL]H:312 |
5 |
1 |
218 |
f |
H |
x,y,z |
1_555 |
9 |
6 |
12001 |
57.7 |
0.2 |
0.718 |
2 |
0 |
0 |
0.008 |
| 45 |
50 |
|
[GOL]H:312 |
5 |
1 |
218 |
◊ |
A |
x-1,y,z-1 |
1_454 |
10 |
4 |
11989 |
56.1 |
0.2 |
0.650 |
0 |
0 |
0 |
0.000 |
| 46 |
51 |
|
H |
9 |
3 |
12001 |
◊ |
[SO4]B:305 |
x,y,z-1 |
1_554 |
4 |
1 |
184 |
55.6 |
-6.8 |
0.846 |
1 |
0 |
0 |
0.046 |
| 47 |
52 |
|
H |
5 |
2 |
12001 |
◊ |
[SO4]A:301 |
x-1,y,z-1 |
1_454 |
5 |
1 |
185 |
54.0 |
-6.1 |
0.953 |
1 |
0 |
0 |
0.072 |
| 48 |
53 |
|
[EDO]H:310 |
4 |
1 |
183 |
◊ |
A |
x-1,y,z-1 |
1_454 |
7 |
5 |
11989 |
53.3 |
1.2 |
0.649 |
0 |
0 |
0 |
0.000 |
| 49 |
54 |
|
[SO4]H:305 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
7 |
3 |
12001 |
52.9 |
-6.8 |
0.793 |
0 |
0 |
0 |
0.060 |
| 50 |
55 |
|
[SO4]A:301 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
11989 |
52.5 |
-6.2 |
0.907 |
1 |
0 |
0 |
0.073 |
| 51 |
56 |
|
B |
8 |
5 |
11069 |
f |
[SO4]B:304 |
x-1,y,z |
1_455 |
5 |
1 |
185 |
52.2 |
-6.4 |
0.836 |
3 |
0 |
0 |
0.057 |
| 52 |
57 |
|
[SO4]B:304 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
11069 |
52.0 |
-6.2 |
0.745 |
1 |
0 |
0 |
0.000 |
| 53 |
58 |
|
B |
7 |
4 |
11069 |
f |
[EDO]A:306 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
51.8 |
1.0 |
0.797 |
0 |
0 |
0 |
0.000 |
| 54 |
59 |
|
H |
12 |
5 |
12001 |
◊ |
[SO4]A:302 |
x-1,y,z-1 |
1_454 |
4 |
1 |
186 |
49.5 |
-7.3 |
0.776 |
0 |
0 |
0 |
0.080 |
| 55 |
60 |
|
[SO4]H:302 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
12001 |
47.3 |
-5.9 |
0.913 |
1 |
0 |
0 |
0.070 |
| 56 |
61 |
|
B |
7 |
3 |
11069 |
◊ |
[SO4]A:301 |
x-1,y,z |
1_455 |
5 |
1 |
185 |
44.8 |
-5.8 |
0.622 |
0 |
0 |
0 |
0.037 |
| 57 |
62 |
|
[SO4]A:302 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
11069 |
44.5 |
-5.7 |
0.689 |
0 |
0 |
0 |
0.042 |
| 58 |
63 |
|
[EDO]A:304 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
9 |
1 |
11069 |
43.9 |
1.2 |
0.247 |
0 |
0 |
0 |
0.000 |
| 59 |
64 |
|
[SO4]H:302 |
5 |
1 |
185 |
◊ |
A |
x-1,y,z-1 |
1_454 |
10 |
4 |
11989 |
42.7 |
-5.7 |
0.787 |
0 |
0 |
0 |
0.062 |
| 60 |
65 |
|
[SO4]B:306 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
11069 |
42.6 |
-4.3 |
0.939 |
1 |
0 |
0 |
0.034 |
| 61 |
66 |
|
H |
5 |
3 |
12001 |
◊ |
[EDO]A:307 |
-x+1,y-1/2,-z+2 |
2_647 |
3 |
1 |
184 |
42.3 |
2.0 |
0.956 |
0 |
0 |
0 |
0.000 |
| 62 |
67 |
|
[EDO]H:311 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
9 |
1 |
10897 |
41.7 |
1.1 |
0.731 |
0 |
0 |
0 |
0.000 |
| 63 |
68 |
|
[SO4]L:301 |
4 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
3 |
1 |
10897 |
38.6 |
-3.7 |
0.958 |
0 |
0 |
0 |
0.033 |
| 64 |
69 |
|
[EDO]A:306 |
4 |
1 |
185 |
f |
[SO4]B:304 |
x,y,z |
1_555 |
4 |
1 |
185 |
38.2 |
-3.3 |
0.999 |
2 |
0 |
0 |
0.031 |
| 65 |
70 |
|
[SO4]B:304 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
11989 |
37.9 |
-4.1 |
0.826 |
0 |
0 |
0 |
0.026 |
| 66 |
71 |
|
[SO4]H:302 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
10897 |
37.0 |
-4.7 |
0.702 |
0 |
0 |
0 |
0.041 |
| 67 |
72 |
|
[SO4]L:301 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
11069 |
36.9 |
-3.6 |
0.932 |
0 |
0 |
0 |
0.002 |
| 68 |
73 |
|
[EDO]H:309 |
4 |
1 |
185 |
f |
[SO4]H:302 |
x,y,z |
1_555 |
4 |
1 |
185 |
36.1 |
-2.7 |
0.999 |
1 |
0 |
0 |
0.034 |
| 69 |
74 |
|
[EDO]B:308 |
2 |
1 |
184 |
f |
B |
x-1,y,z |
1_455 |
5 |
2 |
11069 |
34.5 |
0.4 |
0.634 |
0 |
0 |
0 |
0.000 |
| 70 |
75 |
|
[EDO]H:308 |
4 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
3 |
1 |
10897 |
34.0 |
1.1 |
0.939 |
1 |
0 |
0 |
0.000 |
| 71 |
76 |
|
[GOL]H:312 |
4 |
1 |
218 |
f |
[EDO]H:310 |
x,y,z |
1_555 |
4 |
1 |
183 |
33.7 |
0.7 |
0.685 |
0 |
0 |
0 |
0.000 |
| 72 |
77 |
|
[SO4]H:306 |
4 |
1 |
186 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
2 |
1 |
11069 |
32.9 |
-2.1 |
0.990 |
0 |
0 |
0 |
0.002 |
| 73 |
78 |
|
[EDO]B:307 |
3 |
1 |
185 |
f |
A |
x-1,y,z |
1_455 |
5 |
2 |
11989 |
32.6 |
1.7 |
0.956 |
0 |
0 |
0 |
0.000 |
| 74 |
79 |
|
H |
3 |
1 |
12001 |
◊ |
[EDO]B:308 |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
184 |
32.3 |
0.8 |
0.925 |
0 |
0 |
0 |
0.000 |
| 75 |
80 |
|
[GOL]H:312 |
4 |
1 |
218 |
◊ |
L |
x,y,z |
1_555 |
5 |
1 |
10897 |
31.1 |
-0.2 |
0.459 |
0 |
0 |
0 |
0.002 |
| 76 |
81 |
|
[SO4]L:301 |
2 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
12001 |
27.5 |
-2.7 |
0.962 |
1 |
0 |
0 |
0.027 |
| 77 |
82 |
|
H |
3 |
1 |
12001 |
◊ |
L |
x-1,y,z |
1_455 |
2 |
2 |
10897 |
26.6 |
-0.8 |
0.205 |
0 |
0 |
0 |
0.000 |
| 78 |
83 |
|
[SO4]B:306 |
4 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
10897 |
25.5 |
-3.1 |
0.499 |
0 |
0 |
0 |
0.002 |
| 79 |
84 |
|
[SO4]B:303 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
11989 |
23.2 |
-2.5 |
0.945 |
0 |
0 |
0 |
0.018 |
| 80 |
85 |
|
H |
2 |
2 |
12001 |
◊ |
[SO4]B:302 |
x,y,z-1 |
1_554 |
4 |
1 |
186 |
17.0 |
-2.1 |
0.508 |
0 |
0 |
0 |
0.000 |
| 81 |
86 |
|
L |
3 |
1 |
10897 |
◊ |
H |
x-1,y,z |
1_455 |
2 |
2 |
12001 |
16.6 |
0.4 |
0.796 |
0 |
0 |
0 |
0.000 |
| 82 |
87 |
|
[EDO]H:307 |
2 |
1 |
184 |
f |
[SO4]H:304 |
x,y,z |
1_555 |
1 |
1 |
185 |
12.1 |
-1.5 |
0.894 |
0 |
0 |
0 |
0.013 |
| 83 |
88 |
|
[EDO]H:308 |
2 |
1 |
185 |
f |
[SO4]H:304 |
x,y,z |
1_555 |
1 |
1 |
185 |
12.0 |
-1.0 |
0.894 |
0 |
0 |
0 |
0.009 |
| 84 |
89 |
|
[EDO]H:309 |
2 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
10897 |
10.1 |
0.2 |
0.597 |
0 |
0 |
0 |
0.000 |
| 85 |
90 |
|
[GOL]H:312 |
2 |
1 |
218 |
f |
[SO4]H:302 |
x,y,z |
1_555 |
2 |
1 |
185 |
8.8 |
-1.0 |
0.748 |
0 |
0 |
0 |
0.011 |
| 86 |
91 |
|
[EDO]A:305 |
2 |
1 |
185 |
◊ |
[SO4]B:302 |
x,y,z |
1_555 |
2 |
1 |
186 |
8.3 |
-1.0 |
0.980 |
0 |
0 |
0 |
0.008 |
| 87 |
92 |
|
H |
1 |
1 |
12001 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
11989 |
7.8 |
0.4 |
0.849 |
0 |
0 |
0 |
0.000 |
| 88 |
93 |
|
[EDO]H:307 |
3 |
1 |
184 |
◊ |
[SO4]H:301 |
x,y,z |
1_555 |
1 |
1 |
184 |
6.9 |
-0.9 |
0.894 |
0 |
0 |
0 |
0.008 |
| 89 |
94 |
|
[EDO]A:305 |
2 |
1 |
185 |
◊ |
[SO4]A:303 |
x,y,z |
1_555 |
1 |
1 |
186 |
6.7 |
-0.9 |
0.894 |
0 |
0 |
0 |
0.006 |
| 90 |
95 |
|
[EDO]H:309 |
1 |
1 |
185 |
◊ |
A |
x-1,y,z-1 |
1_454 |
3 |
2 |
11989 |
6.6 |
0.1 |
0.824 |
0 |
0 |
0 |
0.000 |
| 91 |
96 |
|
L |
2 |
1 |
10897 |
f |
[EDO]A:307 |
-x+1,y-1/2,-z+2 |
2_647 |
1 |
1 |
184 |
4.4 |
0.1 |
0.699 |
0 |
0 |
0 |
0.000 |
| 92 |
97 |
|
[SO4]B:302 |
1 |
1 |
186 |
f |
[SO4]A:303 |
x,y,z |
1_555 |
2 |
1 |
186 |
4.0 |
-1.0 |
1.000 |
0 |
0 |
0 |
0.011 |
| 93 |
98 |
|
[SO4]H:304 |
1 |
1 |
185 |
◊ |
[SO4]H:301 |
x,y,z |
1_555 |
1 |
1 |
184 |
1.5 |
-0.4 |
1.000 |
0 |
0 |
0 |
0.003 |
| 94 |
99 |
|
L |
1 |
1 |
10897 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
11069 |
0.2 |
-0.0 |
0.616 |
0 |
0 |
0 |
0.000 |
|