| ## |
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 |
|
G |
104 |
33 |
9691 |
◊ |
D |
x,y,z |
1_555 |
104 |
32 |
9703 |
929.0 |
-5.4 |
0.502 |
7 |
2 |
0 |
0.000 |
2 |
|
F |
102 |
32 |
9697 |
◊ |
B |
x,y,z |
1_555 |
101 |
31 |
9702 |
903.6 |
-8.1 |
0.322 |
5 |
2 |
0 |
0.000 |
3 |
|
A |
94 |
31 |
9700 |
◊ |
E |
-x-1,y-1/2,-z |
2_445 |
98 |
31 |
9783 |
871.3 |
-6.4 |
0.398 |
7 |
2 |
0 |
0.000 |
4 |
|
H |
95 |
29 |
9803 |
◊ |
C |
x,y-1,z |
1_545 |
94 |
29 |
9733 |
850.6 |
-6.9 |
0.359 |
4 |
2 |
0 |
0.000 |
| Average: |
888.6 |
-6.7 |
0.395 |
6 |
2 |
0 |
0.000 |
| 2 |
5 |
|
E |
58 |
20 |
9783 |
◊ |
A |
x,y,z |
1_555 |
62 |
20 |
9700 |
514.8 |
-6.7 |
0.160 |
2 |
0 |
0 |
0.000 |
6 |
|
H |
43 |
13 |
9803 |
◊ |
D |
x-1,y,z |
1_455 |
52 |
18 |
9703 |
407.8 |
-7.3 |
0.096 |
0 |
0 |
0 |
0.000 |
| Average: |
461.3 |
-7.0 |
0.128 |
1 |
0 |
0 |
0.000 |
| 3 |
7 |
|
C |
60 |
18 |
9733 |
◊ |
G |
x-1,y,z |
1_455 |
59 |
19 |
9691 |
475.2 |
-5.0 |
0.316 |
4 |
0 |
0 |
0.030 |
8 |
|
F |
60 |
19 |
9697 |
◊ |
B |
-x-1,y-1/2,-z-1 |
2_444 |
53 |
15 |
9702 |
462.1 |
-7.5 |
0.132 |
1 |
0 |
0 |
0.030 |
| Average: |
468.7 |
-6.3 |
0.224 |
3 |
0 |
0 |
0.030 |
| 4 |
9 |
|
E |
42 |
11 |
9783 |
◊ |
A |
-x-1,y-1/2,-z |
2_445 |
43 |
10 |
9700 |
381.0 |
1.5 |
0.814 |
8 |
3 |
0 |
0.000 |
10 |
|
F |
42 |
9 |
9697 |
◊ |
B |
x,y-1,z |
1_545 |
43 |
10 |
9702 |
368.1 |
0.7 |
0.781 |
6 |
3 |
0 |
0.000 |
11 |
|
D |
40 |
9 |
9703 |
◊ |
G |
x,y-1,z |
1_545 |
45 |
10 |
9691 |
361.4 |
0.8 |
0.785 |
8 |
2 |
0 |
0.000 |
12 |
|
H |
42 |
10 |
9803 |
◊ |
C |
x,y,z |
1_555 |
40 |
9 |
9733 |
347.0 |
-0.6 |
0.658 |
6 |
0 |
0 |
0.000 |
| Average: |
364.4 |
0.6 |
0.759 |
7 |
2 |
0 |
0.000 |
| 5 |
13 |
|
D |
32 |
9 |
9703 |
◊ |
A |
-x-1,y-1/2,-z |
2_445 |
35 |
11 |
9700 |
308.6 |
-1.6 |
0.532 |
6 |
0 |
0 |
0.000 |
14 |
|
C |
35 |
11 |
9733 |
◊ |
A |
x,y,z |
1_555 |
32 |
9 |
9700 |
304.0 |
-2.0 |
0.479 |
4 |
0 |
0 |
0.000 |
15 |
|
D |
32 |
10 |
9703 |
◊ |
B |
-x-1,y-1/2,-z-1 |
2_444 |
32 |
9 |
9702 |
302.8 |
-1.6 |
0.523 |
6 |
0 |
0 |
0.000 |
16 |
|
C |
29 |
9 |
9733 |
◊ |
B |
x,y,z |
1_555 |
32 |
10 |
9702 |
285.8 |
-1.2 |
0.552 |
4 |
0 |
0 |
0.000 |
| Average: |
300.3 |
-1.6 |
0.522 |
5 |
0 |
0 |
0.000 |
| 6 |
17 |
|
[8YF]E:303 |
21 |
1 |
495 |
f |
E |
x,y,z |
1_555 |
42 |
16 |
9783 |
286.4 |
-4.6 |
0.326 |
9 |
0 |
0 |
0.044 |
18 |
|
[8YF]D:303 |
21 |
1 |
491 |
f |
D |
x,y,z |
1_555 |
39 |
15 |
9703 |
275.4 |
-5.5 |
0.186 |
8 |
0 |
0 |
0.044 |
19 |
|
[8YF]C:303 |
21 |
1 |
492 |
f |
C |
x,y,z |
1_555 |
41 |
17 |
9733 |
274.4 |
-5.9 |
0.153 |
9 |
0 |
0 |
0.044 |
20 |
|
[8YF]A:303 |
21 |
1 |
483 |
f |
A |
x,y,z |
1_555 |
37 |
14 |
9700 |
264.2 |
-6.2 |
0.104 |
8 |
0 |
0 |
0.044 |
21 |
|
[8YF]B:303 |
21 |
1 |
478 |
f |
B |
x,y,z |
1_555 |
41 |
15 |
9702 |
256.7 |
-5.6 |
0.182 |
5 |
0 |
0 |
0.044 |
| Average: |
271.4 |
-5.6 |
0.190 |
8 |
0 |
0 |
0.044 |
| 7 |
22 |
|
H |
30 |
9 |
9803 |
◊ |
A |
-x-2,y-1/2,-z |
2_345 |
30 |
12 |
9700 |
284.7 |
-2.7 |
0.346 |
0 |
0 |
0 |
0.001 |
23 |
|
E |
24 |
8 |
9783 |
◊ |
C |
x,y,z |
1_555 |
33 |
12 |
9733 |
273.1 |
-1.6 |
0.450 |
1 |
0 |
0 |
0.001 |
| Average: |
278.9 |
-2.1 |
0.398 |
1 |
0 |
0 |
0.001 |
| 8 |
24 |
|
[8YF]G:303 |
21 |
1 |
491 |
f |
G |
x,y,z |
1_555 |
39 |
16 |
9691 |
279.5 |
-4.7 |
0.294 |
8 |
0 |
0 |
0.037 |
| 9 |
25 |
|
B |
30 |
10 |
9702 |
◊ |
G |
x-1,y,z |
1_455 |
29 |
9 |
9691 |
276.1 |
-2.1 |
0.430 |
0 |
0 |
0 |
0.000 |
26 |
|
F |
26 |
8 |
9697 |
◊ |
D |
x,y,z |
1_555 |
34 |
13 |
9703 |
275.2 |
-1.6 |
0.461 |
1 |
0 |
0 |
0.000 |
| Average: |
275.7 |
-1.8 |
0.446 |
1 |
0 |
0 |
0.000 |
| 10 |
27 |
|
[8YF]H:303 |
21 |
1 |
503 |
f |
H |
x,y,z |
1_555 |
39 |
15 |
9803 |
274.5 |
-6.1 |
0.194 |
7 |
0 |
0 |
0.010 |
| 11 |
28 |
|
H |
29 |
11 |
9803 |
◊ |
D |
x,y,z |
1_555 |
27 |
10 |
9703 |
266.8 |
0.7 |
0.746 |
2 |
0 |
0 |
0.000 |
29 |
|
F |
30 |
12 |
9697 |
◊ |
B |
-x-2,y-1/2,-z-1 |
2_344 |
30 |
10 |
9702 |
257.5 |
1.0 |
0.793 |
1 |
0 |
0 |
0.000 |
30 |
|
A |
27 |
10 |
9700 |
◊ |
E |
x-1,y,z |
1_455 |
30 |
10 |
9783 |
255.8 |
0.6 |
0.737 |
1 |
0 |
0 |
0.000 |
31 |
|
G |
32 |
10 |
9691 |
◊ |
C |
x,y,z |
1_555 |
26 |
9 |
9733 |
245.8 |
0.6 |
0.735 |
1 |
0 |
0 |
0.000 |
| Average: |
256.5 |
0.7 |
0.753 |
1 |
0 |
0 |
0.000 |
| 12 |
32 |
|
[8YF]F:303 |
21 |
1 |
482 |
f |
F |
x,y,z |
1_555 |
38 |
15 |
9697 |
251.7 |
-6.3 |
0.112 |
8 |
0 |
0 |
0.011 |
| 13 |
33 |
|
H |
24 |
5 |
9803 |
◊ |
E |
x-1,y-1,z |
1_445 |
13 |
5 |
9783 |
129.4 |
-1.9 |
0.314 |
0 |
0 |
0 |
0.000 |
34 |
|
H |
12 |
4 |
9803 |
◊ |
E |
x,y-1,z |
1_545 |
19 |
5 |
9783 |
128.0 |
-0.2 |
0.528 |
0 |
1 |
0 |
0.000 |
| Average: |
128.7 |
-1.0 |
0.421 |
0 |
1 |
0 |
0.000 |
| 14 |
35 |
|
G |
13 |
5 |
9691 |
◊ |
F |
x,y,z |
1_555 |
19 |
4 |
9697 |
123.7 |
-1.6 |
0.351 |
2 |
4 |
0 |
0.000 |
| 15 |
36 |
|
[8YF]A:303 |
13 |
1 |
483 |
◊ |
E |
x,y,z |
1_555 |
13 |
3 |
9783 |
116.0 |
-0.7 |
0.606 |
1 |
0 |
0 |
0.000 |
37 |
|
[8YF]C:303 |
13 |
1 |
492 |
◊ |
G |
x-1,y,z |
1_455 |
12 |
3 |
9691 |
92.3 |
-0.2 |
0.722 |
0 |
0 |
0 |
0.000 |
| Average: |
104.1 |
-0.4 |
0.664 |
1 |
0 |
0 |
0.001 |
| 16 |
38 |
|
[8YF]F:303 |
10 |
1 |
482 |
◊ |
B |
-x-1,y-1/2,-z-1 |
2_444 |
12 |
3 |
9702 |
115.8 |
-1.5 |
0.496 |
0 |
0 |
0 |
0.003 |
39 |
|
C |
10 |
3 |
9733 |
◊ |
[8YF]G:303 |
x-1,y,z |
1_455 |
13 |
1 |
491 |
97.9 |
-0.6 |
0.607 |
0 |
0 |
0 |
0.003 |
40 |
|
[8YF]E:303 |
12 |
1 |
495 |
◊ |
A |
x,y,z |
1_555 |
9 |
2 |
9700 |
87.5 |
-1.5 |
0.497 |
0 |
0 |
0 |
0.003 |
| Average: |
100.4 |
-1.2 |
0.533 |
0 |
0 |
0 |
0.003 |
| 17 |
41 |
|
F |
13 |
8 |
9697 |
◊ |
G |
-x-1,y-1/2,-z-1 |
2_444 |
9 |
3 |
9691 |
112.1 |
0.6 |
0.760 |
1 |
2 |
0 |
0.000 |
42 |
|
G |
14 |
9 |
9691 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
9783 |
86.5 |
-0.2 |
0.586 |
1 |
1 |
0 |
0.000 |
43 |
|
H |
13 |
5 |
9803 |
◊ |
E |
-x-1,y-1/2,-z |
2_445 |
12 |
7 |
9783 |
84.9 |
-0.6 |
0.469 |
0 |
0 |
0 |
0.000 |
| Average: |
94.5 |
-0.1 |
0.605 |
1 |
1 |
0 |
0.000 |
| 18 |
44 |
|
F |
16 |
6 |
9697 |
◊ |
[8YF]B:303 |
-x-1,y-1/2,-z-1 |
2_444 |
13 |
1 |
478 |
110.6 |
-0.8 |
0.628 |
2 |
0 |
0 |
0.000 |
45 |
|
[8YF]H:303 |
13 |
1 |
503 |
◊ |
D |
x-1,y,z |
1_455 |
11 |
3 |
9703 |
102.1 |
-1.0 |
0.510 |
0 |
0 |
0 |
0.000 |
| Average: |
106.4 |
-0.9 |
0.569 |
1 |
0 |
0 |
0.001 |
| 19 |
46 |
|
H |
13 |
3 |
9803 |
◊ |
[8YF]D:303 |
x-1,y,z |
1_455 |
11 |
1 |
491 |
99.0 |
-0.9 |
0.585 |
0 |
0 |
0 |
0.000 |
| 20 |
47 |
|
H |
16 |
8 |
9803 |
f |
[GOL]E:304 |
x,y-1,z |
1_545 |
6 |
1 |
220 |
94.0 |
0.1 |
0.635 |
1 |
0 |
0 |
0.000 |
| 21 |
48 |
|
[SO4]A:304 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
9700 |
84.1 |
-11.6 |
0.818 |
4 |
0 |
0 |
0.012 |
| 22 |
49 |
|
[SO4]B:304 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
9702 |
82.2 |
-11.2 |
0.800 |
4 |
0 |
0 |
0.013 |
| 23 |
50 |
|
[SO4]D:304 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
3 |
9703 |
81.5 |
-11.3 |
0.820 |
4 |
0 |
0 |
0.013 |
| 24 |
51 |
|
[SO4]C:304 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
9733 |
81.5 |
-11.4 |
0.827 |
2 |
0 |
0 |
0.055 |
| 25 |
52 |
|
[SO4]G:304 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
9691 |
77.1 |
-10.2 |
0.868 |
2 |
0 |
0 |
0.049 |
| 26 |
53 |
|
H |
11 |
6 |
9803 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
9697 |
69.9 |
0.4 |
0.725 |
0 |
1 |
0 |
0.000 |
| 27 |
54 |
|
[SO4]H:304 |
4 |
1 |
184 |
f |
A |
-x-2,y-1/2,-z |
2_345 |
13 |
4 |
9700 |
68.2 |
-8.4 |
0.925 |
2 |
0 |
0 |
0.008 |
| 28 |
55 |
|
[SO4]C:305 |
5 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
9783 |
62.3 |
-6.9 |
0.916 |
3 |
0 |
0 |
0.004 |
| 29 |
56 |
|
[SO4]C:305 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
9733 |
61.7 |
-7.7 |
0.937 |
2 |
0 |
0 |
0.038 |
| 30 |
57 |
|
F |
6 |
4 |
9697 |
◊ |
G |
x-1,y,z |
1_455 |
11 |
4 |
9691 |
51.3 |
-1.4 |
0.277 |
0 |
0 |
0 |
0.000 |
| 31 |
58 |
|
B |
8 |
3 |
9702 |
◊ |
[SO4]G:304 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
48.9 |
-5.4 |
0.941 |
2 |
0 |
0 |
0.000 |
| 32 |
59 |
|
[CL]C:306 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
9733 |
47.6 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.032 |
60 |
|
[CL]C:306 |
1 |
1 |
125 |
◊ |
G |
x-1,y,z |
1_455 |
1 |
1 |
9691 |
21.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
34.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.032 |
| 33 |
61 |
|
[SO4]H:304 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
4 |
3 |
9803 |
34.9 |
-4.2 |
0.636 |
0 |
0 |
0 |
0.000 |
| 34 |
62 |
|
[ZN]H:301 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
9 |
6 |
9803 |
34.6 |
-26.0 |
0.000 |
0 |
0 |
0 |
0.217 |
63 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
9703 |
34.2 |
-25.7 |
0.000 |
0 |
0 |
0 |
0.217 |
64 |
|
[ZN]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
8 |
5 |
9691 |
34.1 |
-24.4 |
0.000 |
0 |
0 |
0 |
0.217 |
65 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
9783 |
33.9 |
-24.6 |
0.000 |
0 |
0 |
0 |
0.217 |
66 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
6 |
9733 |
33.8 |
-24.5 |
0.000 |
0 |
0 |
0 |
0.217 |
67 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
9702 |
33.2 |
-24.9 |
0.000 |
0 |
0 |
0 |
0.217 |
68 |
|
[ZN]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
10 |
6 |
9697 |
33.2 |
-25.0 |
0.000 |
0 |
0 |
0 |
0.217 |
69 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
9700 |
33.2 |
-25.1 |
0.000 |
0 |
0 |
0 |
0.217 |
| Average: |
33.8 |
-25.0 |
0.000 |
0 |
0 |
0 |
0.217 |
| 35 |
70 |
|
[ZN]H:302 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
9803 |
34.2 |
-21.8 |
0.000 |
0 |
0 |
0 |
0.189 |
71 |
|
[ZN]G:302 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
9 |
5 |
9691 |
33.4 |
-21.1 |
0.000 |
0 |
0 |
0 |
0.189 |
72 |
|
[ZN]B:302 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
9702 |
33.4 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.189 |
73 |
|
[ZN]C:302 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
9733 |
33.4 |
-21.5 |
0.000 |
0 |
0 |
0 |
0.189 |
74 |
|
[ZN]D:302 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
9703 |
33.3 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.189 |
75 |
|
[ZN]E:302 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
10 |
6 |
9783 |
33.0 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.189 |
76 |
|
[ZN]F:302 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
8 |
4 |
9697 |
32.6 |
-20.9 |
0.000 |
0 |
0 |
0 |
0.189 |
77 |
|
[ZN]A:302 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
9700 |
32.2 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.189 |
| Average: |
33.2 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.189 |
| 36 |
78 |
|
[SO4]A:304 |
3 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
9803 |
31.4 |
-3.9 |
0.862 |
1 |
0 |
0 |
0.000 |
79 |
|
[SO4]B:304 |
2 |
1 |
185 |
◊ |
G |
-x-1,y-1/2,-z-1 |
2_444 |
6 |
2 |
9691 |
28.3 |
-3.5 |
0.858 |
1 |
0 |
0 |
0.000 |
| Average: |
29.9 |
-3.7 |
0.860 |
1 |
0 |
0 |
0.000 |
| 37 |
80 |
|
[8YF]E:303 |
7 |
1 |
495 |
f |
[ZN]E:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.3 |
-14.9 |
0.000 |
0 |
0 |
0 |
0.131 |
81 |
|
[8YF]G:303 |
9 |
1 |
491 |
f |
[ZN]G:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.2 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.131 |
82 |
|
[8YF]H:303 |
7 |
1 |
503 |
f |
[ZN]H:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.1 |
-14.2 |
0.000 |
0 |
0 |
0 |
0.131 |
83 |
|
[8YF]A:303 |
6 |
1 |
483 |
cf |
[ZN]A:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.1 |
-14.9 |
0.000 |
0 |
0 |
0 |
0.131 |
84 |
|
[8YF]F:303 |
6 |
1 |
482 |
cf |
[ZN]F:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.0 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.131 |
85 |
|
[8YF]D:303 |
7 |
1 |
491 |
f |
[ZN]D:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.8 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.131 |
86 |
|
[8YF]B:303 |
7 |
1 |
478 |
f |
[ZN]B:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.7 |
-14.2 |
0.000 |
0 |
0 |
0 |
0.131 |
87 |
|
[8YF]C:303 |
7 |
1 |
492 |
cf |
[ZN]C:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.7 |
-14.5 |
0.000 |
0 |
0 |
0 |
0.131 |
| Average: |
30.0 |
-14.7 |
0.000 |
0 |
0 |
0 |
0.131 |
| 38 |
88 |
|
[SO4]D:304 |
2 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
9783 |
29.7 |
-3.8 |
0.846 |
1 |
0 |
0 |
0.000 |
| 39 |
89 |
|
E |
7 |
4 |
9783 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
9703 |
29.3 |
1.1 |
0.845 |
0 |
0 |
0 |
0.000 |
90 |
|
H |
5 |
4 |
9803 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
9700 |
25.4 |
0.7 |
0.810 |
0 |
0 |
0 |
0.000 |
91 |
|
B |
5 |
3 |
9702 |
◊ |
G |
-x-1,y-1/2,-z-1 |
2_444 |
4 |
3 |
9691 |
17.9 |
0.8 |
0.847 |
0 |
0 |
0 |
0.000 |
92 |
|
F |
3 |
1 |
9697 |
◊ |
C |
x,y-1,z |
1_545 |
1 |
1 |
9733 |
2.8 |
0.1 |
0.712 |
0 |
0 |
0 |
0.000 |
| Average: |
18.9 |
0.7 |
0.803 |
0 |
0 |
0 |
0.000 |
| 40 |
93 |
|
[8YF]G:303 |
5 |
1 |
491 |
f |
[ZN]G:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.7 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.099 |
94 |
|
[8YF]F:303 |
4 |
1 |
482 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.3 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.099 |
95 |
|
[8YF]E:303 |
5 |
1 |
495 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.3 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.099 |
96 |
|
[8YF]C:303 |
4 |
1 |
492 |
cf |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.099 |
97 |
|
[8YF]B:303 |
6 |
1 |
478 |
cf |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.1 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.099 |
98 |
|
[8YF]A:303 |
4 |
1 |
483 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.099 |
99 |
|
[8YF]D:303 |
4 |
1 |
491 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.099 |
100 |
|
[8YF]H:303 |
3 |
1 |
503 |
f |
[ZN]H:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.099 |
| Average: |
27.0 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.099 |
| 41 |
101 |
|
[CL]C:306 |
1 |
1 |
125 |
◊ |
[8YF]C:303 |
x,y,z |
1_555 |
2 |
1 |
492 |
26.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.021 |
102 |
|
[CL]C:306 |
1 |
1 |
125 |
◊ |
[8YF]G:303 |
x-1,y,z |
1_455 |
2 |
1 |
491 |
16.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
21.4 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.021 |
| 42 |
103 |
|
[8YF]H:303 |
3 |
1 |
503 |
◊ |
[8YF]D:303 |
x-1,y,z |
1_455 |
2 |
1 |
491 |
26.7 |
-0.2 |
0.536 |
0 |
0 |
0 |
0.000 |
| 43 |
104 |
|
[GOL]E:304 |
3 |
1 |
220 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
9783 |
18.2 |
0.7 |
0.835 |
0 |
0 |
0 |
0.000 |
| 44 |
105 |
|
[8YF]F:303 |
2 |
1 |
482 |
◊ |
[8YF]B:303 |
-x-1,y-1/2,-z-1 |
2_444 |
2 |
1 |
478 |
15.0 |
0.1 |
0.594 |
0 |
0 |
0 |
0.000 |
| 45 |
106 |
|
F |
4 |
1 |
9697 |
◊ |
[SO4]C:304 |
x,y-1,z |
1_545 |
2 |
1 |
186 |
13.8 |
-1.5 |
0.850 |
0 |
0 |
0 |
0.000 |
| 46 |
107 |
|
[8YF]E:303 |
3 |
1 |
495 |
◊ |
[8YF]A:303 |
x,y,z |
1_555 |
2 |
1 |
483 |
11.9 |
-0.1 |
0.565 |
0 |
0 |
0 |
0.000 |
| 47 |
108 |
|
[ZN]E:302 |
1 |
1 |
98 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.008 |
| 48 |
109 |
|
[ZN]B:302 |
1 |
1 |
98 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.6 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.007 |
| 49 |
110 |
|
[ZN]F:302 |
1 |
1 |
98 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.007 |
| 50 |
111 |
|
[ZN]G:302 |
1 |
1 |
98 |
f |
[ZN]G:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.028 |
| 51 |
112 |
|
[ZN]A:302 |
1 |
1 |
98 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.005 |
| 52 |
113 |
|
[ZN]C:302 |
1 |
1 |
98 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.027 |
| 53 |
114 |
|
[ZN]D:302 |
1 |
1 |
98 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.006 |
| 54 |
115 |
|
[ZN]H:302 |
1 |
1 |
98 |
f |
[ZN]H:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.007 |
| 55 |
116 |
|
[SO4]C:305 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
9700 |
3.0 |
-0.3 |
0.907 |
0 |
0 |
0 |
0.000 |
| 56 |
117 |
|
B |
1 |
1 |
9702 |
x |
B |
-x-2,y-1/2,-z-1 |
2_344 |
1 |
1 |
9702 |
2.9 |
0.1 |
0.750 |
0 |
0 |
0 |
0.000 |
| 57 |
118 |
|
[SO4]H:304 |
2 |
1 |
184 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
9703 |
2.5 |
-0.2 |
0.902 |
0 |
0 |
0 |
0.000 |
| 58 |
119 |
|
C |
1 |
1 |
9733 |
◊ |
E |
x-1,y,z |
1_455 |
1 |
1 |
9783 |
2.0 |
-0.1 |
0.433 |
0 |
0 |
0 |
0.000 |
|