| ## |
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 |
|
A |
101 |
33 |
9602 |
◊ |
H |
-x,y-1/2,-z-1 |
2_544 |
104 |
33 |
9646 |
901.3 |
-5.6 |
0.494 |
7 |
3 |
0 |
0.000 |
2 |
|
E |
95 |
33 |
9695 |
◊ |
C |
x,y-1,z |
1_545 |
101 |
32 |
9664 |
889.6 |
-6.3 |
0.415 |
5 |
3 |
0 |
0.000 |
3 |
|
G |
94 |
30 |
9700 |
◊ |
B |
x,y,z |
1_555 |
92 |
30 |
9670 |
837.6 |
-7.0 |
0.353 |
4 |
2 |
0 |
0.000 |
4 |
|
F |
93 |
30 |
9549 |
◊ |
D |
x,y,z |
1_555 |
94 |
31 |
9754 |
830.7 |
-6.8 |
0.393 |
4 |
2 |
0 |
0.000 |
| Average: |
864.8 |
-6.4 |
0.414 |
5 |
3 |
0 |
0.000 |
| 2 |
5 |
|
E |
56 |
19 |
9695 |
◊ |
D |
x-1,y,z |
1_455 |
56 |
18 |
9754 |
462.3 |
-5.1 |
0.274 |
1 |
0 |
0 |
0.040 |
6 |
|
H |
51 |
17 |
9646 |
◊ |
A |
x,y,z |
1_555 |
51 |
15 |
9602 |
432.8 |
-7.0 |
0.119 |
2 |
0 |
0 |
0.040 |
| Average: |
447.5 |
-6.0 |
0.196 |
2 |
0 |
0 |
0.040 |
| 3 |
7 |
|
D |
46 |
10 |
9754 |
◊ |
F |
x,y-1,z |
1_545 |
48 |
11 |
9549 |
436.3 |
0.8 |
0.799 |
5 |
4 |
0 |
0.000 |
8 |
|
G |
45 |
10 |
9700 |
◊ |
B |
x,y-1,z |
1_545 |
47 |
11 |
9670 |
417.4 |
1.3 |
0.781 |
4 |
3 |
0 |
0.000 |
9 |
|
H |
44 |
11 |
9646 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
43 |
10 |
9602 |
377.4 |
2.4 |
0.876 |
4 |
0 |
0 |
0.000 |
10 |
|
E |
44 |
10 |
9695 |
◊ |
C |
x,y,z |
1_555 |
41 |
10 |
9664 |
374.6 |
1.5 |
0.825 |
5 |
0 |
0 |
0.000 |
| Average: |
401.4 |
1.5 |
0.820 |
5 |
2 |
0 |
0.000 |
| 4 |
11 |
|
G |
45 |
16 |
9700 |
◊ |
B |
-x,y-1/2,-z-2 |
2_543 |
43 |
12 |
9670 |
394.3 |
-6.3 |
0.115 |
1 |
0 |
0 |
0.038 |
12 |
|
C |
53 |
16 |
9664 |
◊ |
F |
x-1,y,z |
1_455 |
43 |
14 |
9549 |
375.1 |
-6.8 |
0.111 |
2 |
0 |
0 |
0.038 |
| Average: |
384.7 |
-6.6 |
0.113 |
2 |
0 |
0 |
0.038 |
| 5 |
13 |
|
[8YL]E:303 |
26 |
1 |
569 |
f |
E |
x,y,z |
1_555 |
45 |
18 |
9695 |
323.4 |
-5.6 |
0.199 |
9 |
0 |
0 |
0.048 |
14 |
|
[8YL]D:303 |
24 |
1 |
576 |
f |
D |
x,y,z |
1_555 |
44 |
15 |
9754 |
317.4 |
-5.1 |
0.190 |
11 |
0 |
0 |
0.048 |
15 |
|
[8YL]F:303 |
25 |
1 |
575 |
f |
F |
x,y,z |
1_555 |
44 |
15 |
9549 |
310.9 |
-4.3 |
0.312 |
12 |
0 |
0 |
0.048 |
| Average: |
317.2 |
-5.0 |
0.234 |
11 |
0 |
0 |
0.048 |
| 6 |
16 |
|
[8YL]H:303 |
25 |
1 |
571 |
f |
H |
x,y,z |
1_555 |
48 |
17 |
9646 |
315.7 |
-4.3 |
0.362 |
9 |
0 |
0 |
0.086 |
17 |
|
[8YL]B:303 |
25 |
1 |
574 |
f |
B |
x,y,z |
1_555 |
41 |
15 |
9670 |
308.4 |
-5.8 |
0.098 |
9 |
0 |
0 |
0.086 |
18 |
|
[8YL]A:303 |
24 |
1 |
573 |
f |
A |
x,y,z |
1_555 |
40 |
16 |
9602 |
294.5 |
-4.7 |
0.182 |
8 |
0 |
0 |
0.086 |
19 |
|
[8YL]G:303 |
25 |
1 |
583 |
f |
G |
x,y,z |
1_555 |
38 |
15 |
9700 |
286.6 |
-4.3 |
0.178 |
9 |
0 |
0 |
0.086 |
| Average: |
301.3 |
-4.8 |
0.205 |
9 |
0 |
0 |
0.086 |
| 7 |
20 |
|
[8YL]C:303 |
27 |
1 |
576 |
f |
C |
x,y,z |
1_555 |
41 |
15 |
9664 |
314.2 |
-5.7 |
0.135 |
8 |
0 |
0 |
0.046 |
| 8 |
21 |
|
C |
32 |
9 |
9664 |
◊ |
B |
x,y,z |
1_555 |
35 |
11 |
9670 |
305.6 |
-1.7 |
0.508 |
6 |
0 |
0 |
0.000 |
22 |
|
C |
32 |
9 |
9664 |
◊ |
A |
x,y,z |
1_555 |
29 |
9 |
9602 |
284.6 |
-2.1 |
0.452 |
5 |
0 |
0 |
0.000 |
23 |
|
D |
33 |
10 |
9754 |
◊ |
B |
-x,y-1/2,-z-2 |
2_543 |
31 |
9 |
9670 |
281.0 |
-2.5 |
0.409 |
2 |
0 |
0 |
0.000 |
24 |
|
D |
30 |
9 |
9754 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
31 |
10 |
9602 |
261.8 |
-1.6 |
0.508 |
3 |
0 |
0 |
0.000 |
| Average: |
283.3 |
-2.0 |
0.469 |
4 |
0 |
0 |
0.000 |
| 9 |
25 |
|
E |
28 |
9 |
9695 |
◊ |
A |
-x-1,y-1/2,-z-1 |
2_444 |
35 |
11 |
9602 |
288.7 |
-1.5 |
0.536 |
1 |
0 |
0 |
0.000 |
26 |
|
H |
25 |
8 |
9646 |
◊ |
C |
x,y,z |
1_555 |
30 |
11 |
9664 |
262.2 |
-3.2 |
0.276 |
1 |
0 |
0 |
0.000 |
| Average: |
275.4 |
-2.4 |
0.406 |
1 |
0 |
0 |
0.000 |
| 10 |
27 |
|
G |
35 |
10 |
9700 |
◊ |
D |
x,y,z |
1_555 |
25 |
11 |
9754 |
272.2 |
-1.5 |
0.526 |
2 |
0 |
0 |
0.000 |
28 |
|
B |
19 |
9 |
9670 |
◊ |
F |
x-1,y,z |
1_455 |
30 |
10 |
9549 |
257.6 |
-3.0 |
0.289 |
2 |
0 |
0 |
0.000 |
| Average: |
264.9 |
-2.3 |
0.407 |
2 |
0 |
0 |
0.000 |
| 11 |
29 |
|
A |
31 |
11 |
9602 |
◊ |
H |
x-1,y,z |
1_455 |
30 |
11 |
9646 |
247.2 |
1.2 |
0.808 |
2 |
0 |
0 |
0.000 |
30 |
|
G |
29 |
12 |
9700 |
◊ |
B |
-x-1,y-1/2,-z-2 |
2_443 |
25 |
9 |
9670 |
242.8 |
-0.2 |
0.653 |
1 |
0 |
0 |
0.000 |
31 |
|
E |
26 |
10 |
9695 |
◊ |
D |
x,y,z |
1_555 |
26 |
9 |
9754 |
214.4 |
-0.3 |
0.643 |
1 |
0 |
0 |
0.000 |
| Average: |
234.8 |
0.2 |
0.701 |
1 |
0 |
0 |
0.000 |
| 12 |
32 |
|
F |
25 |
11 |
9549 |
◊ |
C |
x,y,z |
1_555 |
21 |
7 |
9664 |
219.4 |
-0.5 |
0.626 |
2 |
0 |
0 |
0.000 |
| 13 |
33 |
|
G |
22 |
5 |
9700 |
◊ |
F |
x,y,z |
1_555 |
19 |
9 |
9549 |
186.5 |
-0.1 |
0.294 |
1 |
2 |
0 |
0.000 |
34 |
|
G |
13 |
5 |
9700 |
◊ |
F |
x-1,y,z |
1_455 |
20 |
5 |
9549 |
145.1 |
-1.6 |
0.287 |
0 |
0 |
0 |
0.000 |
| Average: |
165.8 |
-0.8 |
0.291 |
1 |
1 |
0 |
0.000 |
| 14 |
35 |
|
[8YL]G:303 |
11 |
1 |
583 |
◊ |
B |
-x,y-1/2,-z-2 |
2_543 |
15 |
4 |
9670 |
123.7 |
-3.1 |
0.294 |
0 |
0 |
0 |
0.015 |
36 |
|
C |
11 |
4 |
9664 |
◊ |
[8YL]F:303 |
x-1,y,z |
1_455 |
10 |
1 |
575 |
94.6 |
-2.5 |
0.319 |
0 |
0 |
0 |
0.015 |
37 |
|
[8YL]E:303 |
9 |
1 |
569 |
◊ |
D |
x-1,y,z |
1_455 |
11 |
3 |
9754 |
88.2 |
-2.2 |
0.380 |
0 |
0 |
0 |
0.015 |
38 |
|
E |
11 |
3 |
9695 |
◊ |
[8YL]D:303 |
x-1,y,z |
1_455 |
9 |
1 |
576 |
77.6 |
-1.9 |
0.451 |
0 |
0 |
0 |
0.015 |
| Average: |
96.0 |
-2.4 |
0.361 |
0 |
0 |
0 |
0.015 |
| 15 |
39 |
|
[8YL]H:303 |
13 |
1 |
571 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
9602 |
119.3 |
-1.9 |
0.512 |
0 |
0 |
0 |
0.010 |
| 16 |
40 |
|
[8YL]A:303 |
14 |
1 |
573 |
◊ |
H |
x,y,z |
1_555 |
14 |
4 |
9646 |
118.4 |
-2.2 |
0.482 |
0 |
0 |
0 |
0.011 |
| 17 |
41 |
|
E |
13 |
5 |
9695 |
◊ |
H |
x,y-1,z |
1_545 |
20 |
4 |
9646 |
117.0 |
-1.8 |
0.347 |
0 |
1 |
0 |
0.000 |
| 18 |
42 |
|
G |
11 |
3 |
9700 |
◊ |
[8YL]B:303 |
-x,y-1/2,-z-2 |
2_543 |
14 |
1 |
574 |
107.8 |
-2.6 |
0.336 |
0 |
0 |
0 |
0.012 |
| 19 |
43 |
|
[8YL]C:303 |
14 |
1 |
576 |
◊ |
F |
x-1,y,z |
1_455 |
14 |
5 |
9549 |
104.4 |
-2.0 |
0.488 |
0 |
0 |
0 |
0.010 |
| 20 |
44 |
|
E |
8 |
4 |
9695 |
◊ |
H |
-x,y-1/2,-z-1 |
2_544 |
16 |
8 |
9646 |
99.2 |
-0.4 |
0.501 |
1 |
1 |
0 |
0.000 |
| 21 |
45 |
|
[SO4]E:304 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
9695 |
86.2 |
-11.8 |
0.890 |
2 |
0 |
0 |
0.013 |
| 22 |
46 |
|
[SO4]D:304 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
9754 |
84.2 |
-11.4 |
0.818 |
4 |
0 |
0 |
0.012 |
| 23 |
47 |
|
[SO4]B:304 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
9670 |
83.3 |
-11.6 |
0.821 |
4 |
0 |
0 |
0.064 |
| 24 |
48 |
|
[SO4]C:304 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
9664 |
82.3 |
-11.5 |
0.830 |
4 |
0 |
0 |
0.066 |
| 25 |
49 |
|
[SO4]A:304 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
9602 |
82.2 |
-11.6 |
0.802 |
4 |
0 |
0 |
0.067 |
| 26 |
50 |
|
G |
6 |
3 |
9700 |
◊ |
E |
x,y,z |
1_555 |
12 |
8 |
9695 |
70.3 |
-0.8 |
0.442 |
0 |
0 |
0 |
0.000 |
51 |
|
G |
9 |
7 |
9700 |
◊ |
F |
-x,y-1/2,-z-2 |
2_543 |
6 |
3 |
9549 |
50.7 |
-0.7 |
0.349 |
0 |
0 |
0 |
0.000 |
| Average: |
60.5 |
-0.8 |
0.395 |
0 |
0 |
0 |
0.000 |
| 27 |
52 |
|
B |
11 |
4 |
9670 |
f |
[SO4]F:304 |
x-1,y,z |
1_455 |
4 |
1 |
184 |
64.9 |
-7.8 |
0.934 |
2 |
0 |
0 |
0.041 |
| 28 |
53 |
|
[SO4]D:305 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
9754 |
64.0 |
-7.7 |
0.954 |
2 |
0 |
0 |
0.008 |
| 29 |
54 |
|
[8YL]G:303 |
6 |
1 |
583 |
◊ |
[8YL]B:303 |
-x,y-1/2,-z-2 |
2_543 |
7 |
1 |
574 |
58.5 |
-1.5 |
0.523 |
0 |
0 |
0 |
0.007 |
| 30 |
55 |
|
H |
4 |
2 |
9646 |
◊ |
F |
x,y,z |
1_555 |
10 |
4 |
9549 |
55.6 |
0.4 |
0.749 |
1 |
1 |
0 |
0.000 |
| 31 |
56 |
|
[8YL]C:303 |
7 |
1 |
576 |
◊ |
[8YL]F:303 |
x-1,y,z |
1_455 |
7 |
1 |
575 |
53.4 |
-1.4 |
0.571 |
0 |
0 |
0 |
0.007 |
| 32 |
57 |
|
[8YL]E:303 |
7 |
1 |
569 |
◊ |
[8YL]D:303 |
x-1,y,z |
1_455 |
2 |
1 |
576 |
52.4 |
-1.6 |
0.329 |
0 |
0 |
0 |
0.000 |
| 33 |
58 |
|
[8YL]H:303 |
7 |
1 |
571 |
◊ |
[8YL]A:303 |
x,y,z |
1_555 |
4 |
1 |
573 |
49.2 |
-1.5 |
0.457 |
0 |
0 |
0 |
0.008 |
| 34 |
59 |
|
[SO4]D:305 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
6 |
4 |
9700 |
45.5 |
-5.9 |
0.675 |
0 |
0 |
0 |
0.000 |
| 35 |
60 |
|
[SO4]E:304 |
4 |
1 |
185 |
◊ |
A |
-x-1,y-1/2,-z-1 |
2_444 |
6 |
3 |
9602 |
45.4 |
-5.3 |
0.948 |
1 |
0 |
0 |
0.000 |
| 36 |
61 |
|
[SO4]F:304 |
3 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
7 |
4 |
9549 |
39.3 |
-5.0 |
0.749 |
0 |
0 |
0 |
0.000 |
| 37 |
62 |
|
[ZN]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
8 |
5 |
9700 |
34.6 |
-25.4 |
0.000 |
0 |
0 |
0 |
0.257 |
63 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
9664 |
34.6 |
-25.6 |
0.000 |
0 |
0 |
0 |
0.257 |
64 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
9602 |
34.6 |
-25.9 |
0.000 |
0 |
0 |
0 |
0.257 |
65 |
|
[ZN]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
9549 |
34.5 |
-25.8 |
0.000 |
0 |
0 |
0 |
0.257 |
66 |
|
[ZN]H:301 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
9646 |
34.5 |
-25.3 |
0.000 |
0 |
0 |
0 |
0.257 |
67 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
9670 |
34.5 |
-25.9 |
0.000 |
0 |
0 |
0 |
0.257 |
68 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
9 |
6 |
9695 |
34.4 |
-25.7 |
0.000 |
0 |
0 |
0 |
0.257 |
69 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
9754 |
34.3 |
-25.6 |
0.000 |
0 |
0 |
0 |
0.257 |
| Average: |
34.5 |
-25.7 |
0.000 |
0 |
0 |
0 |
0.257 |
| 38 |
70 |
|
[ZN]F:302 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
10 |
5 |
9549 |
33.8 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.217 |
71 |
|
[ZN]A:302 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
9602 |
33.4 |
-21.8 |
0.000 |
0 |
0 |
0 |
0.217 |
72 |
|
[ZN]H:302 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
9646 |
33.4 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.217 |
73 |
|
[ZN]G:302 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
9 |
5 |
9700 |
33.0 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.217 |
74 |
|
[ZN]C:302 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
9664 |
32.8 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.217 |
75 |
|
[ZN]B:302 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
9670 |
32.7 |
-21.5 |
0.000 |
0 |
0 |
0 |
0.217 |
76 |
|
[ZN]E:302 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
9695 |
32.7 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.217 |
77 |
|
[ZN]D:302 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
9754 |
32.4 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.217 |
| Average: |
33.0 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.217 |
| 39 |
78 |
|
[8YL]G:303 |
5 |
1 |
583 |
f |
[ZN]G:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.1 |
-14.8 |
0.000 |
0 |
0 |
0 |
0.142 |
79 |
|
[8YL]F:303 |
4 |
1 |
575 |
f |
[ZN]F:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.0 |
-14.5 |
0.000 |
0 |
0 |
0 |
0.142 |
80 |
|
[8YL]D:303 |
5 |
1 |
576 |
f |
[ZN]D:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.7 |
-14.3 |
0.000 |
0 |
0 |
0 |
0.142 |
81 |
|
[8YL]E:303 |
4 |
1 |
569 |
f |
[ZN]E:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.4 |
-14.3 |
0.000 |
0 |
0 |
0 |
0.142 |
82 |
|
[8YL]C:303 |
6 |
1 |
576 |
f |
[ZN]C:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.0 |
-14.2 |
0.000 |
0 |
0 |
0 |
0.142 |
83 |
|
[8YL]A:303 |
6 |
1 |
573 |
f |
[ZN]A:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.9 |
-13.9 |
0.000 |
0 |
0 |
0 |
0.142 |
84 |
|
[8YL]B:303 |
5 |
1 |
574 |
f |
[ZN]B:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.8 |
-14.3 |
0.000 |
0 |
0 |
0 |
0.142 |
85 |
|
[8YL]H:303 |
6 |
1 |
571 |
f |
[ZN]H:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.1 |
-13.8 |
0.000 |
0 |
0 |
0 |
0.142 |
| Average: |
30.3 |
-14.3 |
0.000 |
0 |
0 |
0 |
0.142 |
| 40 |
86 |
|
E |
7 |
4 |
9695 |
◊ |
H |
x-1,y-1,z |
1_445 |
4 |
4 |
9646 |
28.6 |
-0.9 |
0.335 |
0 |
0 |
0 |
0.000 |
| 41 |
87 |
|
[8YL]D:303 |
5 |
1 |
576 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.7 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.104 |
88 |
|
[8YL]F:303 |
4 |
1 |
575 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.4 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.104 |
89 |
|
[8YL]A:303 |
5 |
1 |
573 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.104 |
90 |
|
[8YL]E:303 |
5 |
1 |
569 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.8 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.104 |
91 |
|
[8YL]C:303 |
5 |
1 |
576 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.3 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.104 |
92 |
|
[8YL]G:303 |
6 |
1 |
583 |
f |
[ZN]G:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.104 |
93 |
|
[8YL]B:303 |
6 |
1 |
574 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.9 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.104 |
94 |
|
[8YL]H:303 |
6 |
1 |
571 |
f |
[ZN]H:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.2 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.104 |
| Average: |
26.5 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.104 |
| 42 |
95 |
|
[SO4]A:304 |
1 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
9695 |
23.8 |
-2.9 |
0.774 |
1 |
0 |
0 |
0.000 |
| 43 |
96 |
|
[SO4]B:304 |
1 |
1 |
185 |
◊ |
F |
-x,y-1/2,-z-2 |
2_543 |
4 |
2 |
9549 |
18.7 |
-2.6 |
0.643 |
0 |
0 |
0 |
0.000 |
| 44 |
97 |
|
G |
2 |
1 |
9700 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
9664 |
16.1 |
-0.2 |
0.420 |
0 |
0 |
0 |
0.000 |
| 45 |
98 |
|
G |
3 |
1 |
9700 |
◊ |
[SO4]C:304 |
x,y-1,z |
1_545 |
1 |
1 |
186 |
15.1 |
-1.9 |
0.733 |
0 |
0 |
0 |
0.000 |
| 46 |
99 |
|
E |
2 |
1 |
9695 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
9602 |
12.4 |
0.5 |
0.847 |
0 |
0 |
0 |
0.000 |
100 |
|
B |
3 |
1 |
9670 |
◊ |
F |
-x,y-1/2,-z-2 |
2_543 |
4 |
3 |
9549 |
11.3 |
0.3 |
0.729 |
0 |
0 |
0 |
0.000 |
101 |
|
G |
3 |
3 |
9700 |
◊ |
C |
x,y-1,z |
1_545 |
3 |
1 |
9664 |
10.3 |
0.3 |
0.733 |
0 |
0 |
0 |
0.000 |
| Average: |
11.3 |
0.4 |
0.770 |
0 |
0 |
0 |
0.000 |
| 47 |
102 |
|
[SO4]D:304 |
1 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
9646 |
9.9 |
-1.0 |
0.832 |
0 |
0 |
0 |
0.000 |
| 48 |
103 |
|
[ZN]H:302 |
1 |
1 |
98 |
f |
[ZN]H:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.4 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.038 |
| 49 |
104 |
|
[ZN]C:302 |
1 |
1 |
98 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.9 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.031 |
| 50 |
105 |
|
[ZN]A:302 |
1 |
1 |
98 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.9 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.032 |
| 51 |
106 |
|
[ZN]D:302 |
1 |
1 |
98 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.9 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.006 |
| 52 |
107 |
|
[ZN]G:302 |
1 |
1 |
98 |
f |
[ZN]G:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.8 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.030 |
| 53 |
108 |
|
[ZN]E:302 |
1 |
1 |
98 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.006 |
| 54 |
109 |
|
[ZN]B:302 |
1 |
1 |
98 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.029 |
| 55 |
110 |
|
[ZN]F:302 |
1 |
1 |
98 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.3 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.029 |
| 56 |
111 |
|
[SO4]D:305 |
1 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
9549 |
2.5 |
-0.3 |
0.652 |
0 |
0 |
0 |
0.000 |
| 57 |
112 |
|
A |
1 |
1 |
9602 |
x |
A |
-x-1,y-1/2,-z-1 |
2_444 |
1 |
1 |
9602 |
1.9 |
0.0 |
0.725 |
0 |
0 |
0 |
0.000 |
| 58 |
113 |
|
C |
1 |
1 |
9664 |
◊ |
[SO4]F:304 |
x-1,y,z |
1_455 |
1 |
1 |
184 |
1.5 |
-0.1 |
0.884 |
0 |
0 |
0 |
0.000 |
| 59 |
114 |
|
[SO4]E:304 |
1 |
1 |
185 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
9754 |
1.2 |
-0.1 |
0.872 |
0 |
0 |
0 |
0.000 |
|