| ## |
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 |
168 |
40 |
6720 |
◊ |
A |
x,y,z |
1_555 |
168 |
41 |
6691 |
1607.6 |
-17.8 |
0.102 |
27 |
8 |
0 |
0.109 |
| 2 |
2 |
|
[GRL]A:201 |
31 |
1 |
736 |
◊ |
A |
x,y,z |
1_555 |
46 |
17 |
6691 |
322.6 |
-4.0 |
0.509 |
4 |
0 |
0 |
0.020 |
| 3 |
3 |
|
[GRL]A:201 |
33 |
1 |
736 |
f |
B |
x,y,z |
1_555 |
43 |
15 |
6720 |
285.8 |
-5.5 |
0.443 |
3 |
0 |
0 |
0.030 |
| 4 |
4 |
|
A |
31 |
9 |
6691 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
26 |
8 |
6720 |
248.6 |
-1.0 |
0.492 |
3 |
0 |
0 |
0.000 |
| 5 |
5 |
|
A |
28 |
9 |
6691 |
◊ |
A |
-x,y,-z+1 |
2_556 |
28 |
9 |
6691 |
241.7 |
-1.0 |
0.514 |
3 |
0 |
0 |
0.002 |
| 6 |
6 |
|
B |
31 |
10 |
6720 |
x |
B |
x,y-1,z |
1_545 |
27 |
8 |
6720 |
239.0 |
-2.2 |
0.358 |
3 |
0 |
0 |
0.000 |
| 7 |
7 |
|
B |
24 |
9 |
6720 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
23 |
7 |
6691 |
214.9 |
-1.9 |
0.380 |
1 |
0 |
0 |
0.000 |
| 8 |
8 |
|
B |
25 |
8 |
6720 |
◊ |
A |
-x+1/2,y-1/2,-z |
4_545 |
21 |
4 |
6691 |
199.0 |
-0.1 |
0.554 |
2 |
0 |
0 |
0.000 |
| 9 |
9 |
|
A |
23 |
8 |
6691 |
◊ |
A |
-x,y,-z |
2_555 |
23 |
8 |
6691 |
162.2 |
3.4 |
0.929 |
0 |
0 |
0 |
0.000 |
| 10 |
10 |
|
A |
18 |
6 |
6691 |
x |
A |
-x+1/2,y-1/2,-z |
4_545 |
21 |
4 |
6691 |
142.9 |
0.9 |
0.737 |
2 |
0 |
0 |
0.000 |
| 11 |
11 |
|
B |
14 |
7 |
6720 |
x |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
20 |
6 |
6720 |
119.7 |
0.1 |
0.664 |
0 |
0 |
0 |
0.000 |
| 12 |
12 |
|
A |
12 |
4 |
6691 |
◊ |
B |
x-1/2,y-1/2,z |
3_445 |
14 |
6 |
6720 |
110.7 |
1.5 |
0.824 |
1 |
0 |
0 |
0.000 |
| 13 |
13 |
|
A |
10 |
5 |
6691 |
◊ |
B |
x-1/2,y+1/2,z |
3_455 |
13 |
6 |
6720 |
90.9 |
1.1 |
0.791 |
1 |
0 |
0 |
0.000 |
| 14 |
14 |
|
[IMD]A:306 |
5 |
1 |
198 |
◊ |
A |
-x,y,-z |
2_555 |
10 |
5 |
6691 |
72.0 |
2.1 |
0.208 |
1 |
0 |
0 |
0.000 |
| 15 |
15 |
|
[IMD]A:304 |
5 |
1 |
199 |
◊ |
A |
-x+1/2,y-1/2,-z |
4_545 |
13 |
8 |
6691 |
71.6 |
2.0 |
0.212 |
0 |
0 |
0 |
0.000 |
| 16 |
16 |
|
[IMD]B:302 |
5 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
6720 |
70.2 |
1.6 |
0.229 |
1 |
0 |
0 |
0.000 |
| 17 |
17 |
|
[IMD]B:303 |
5 |
1 |
199 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
6720 |
68.2 |
2.0 |
0.240 |
1 |
0 |
0 |
0.000 |
| 18 |
18 |
|
[IMD]B:305 |
5 |
1 |
197 |
◊ |
A |
x,y-1,z |
1_545 |
8 |
3 |
6691 |
66.6 |
1.9 |
0.201 |
0 |
0 |
0 |
0.000 |
| 19 |
19 |
|
[IMD]B:301 |
5 |
1 |
198 |
◊ |
B |
x,y-1,z |
1_545 |
14 |
4 |
6720 |
64.2 |
1.4 |
0.205 |
1 |
0 |
0 |
0.000 |
| 20 |
20 |
|
[IMD]B:305 |
5 |
1 |
197 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
6720 |
55.9 |
0.8 |
0.072 |
0 |
0 |
0 |
0.000 |
| 21 |
21 |
|
[CL]B:504 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
6720 |
53.2 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.058 |
22 |
|
[CL]A:508 |
1 |
1 |
125 |
f |
A |
-x+1/2,y-1/2,-z |
4_545 |
11 |
5 |
6691 |
46.9 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.058 |
| Average: |
50.1 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.058 |
| 22 |
23 |
|
[IMD]A:306 |
5 |
1 |
198 |
◊ |
A |
x,y,z |
1_555 |
12 |
3 |
6691 |
52.3 |
1.4 |
0.118 |
1 |
0 |
0 |
0.000 |
| 23 |
24 |
|
[IMD]B:301 |
5 |
1 |
198 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
10 |
3 |
6720 |
50.7 |
0.9 |
0.111 |
0 |
0 |
0 |
0.000 |
| 24 |
25 |
|
[IMD]B:302 |
5 |
1 |
198 |
◊ |
B |
x,y-1,z |
1_545 |
9 |
2 |
6720 |
50.3 |
0.5 |
0.106 |
0 |
0 |
0 |
0.000 |
| 25 |
26 |
|
[CL]B:503 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
13 |
3 |
6720 |
49.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.026 |
| 26 |
27 |
|
[CL]A:507 |
1 |
1 |
125 |
◊ |
A |
-x,y,-z |
2_555 |
13 |
4 |
6691 |
47.2 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.042 |
| 27 |
28 |
|
[ZN]B:408 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
6720 |
45.0 |
-22.5 |
0.000 |
0 |
0 |
0 |
0.099 |
| 28 |
29 |
|
[CL]A:507 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
6691 |
43.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| 29 |
30 |
|
[CL]B:501 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
6720 |
43.5 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.025 |
| 30 |
31 |
|
A |
10 |
3 |
6691 |
◊ |
[CL]B:503 |
x-1/2,y+1/2,z |
3_455 |
1 |
1 |
125 |
40.5 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.055 |
| 31 |
32 |
|
B |
7 |
3 |
6720 |
◊ |
[CL]B:501 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
40.4 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 32 |
33 |
|
[ZN]B:407 |
1 |
1 |
98 |
x |
B |
x,y,z |
1_555 |
10 |
5 |
6720 |
40.4 |
-17.5 |
0.000 |
0 |
0 |
0 |
0.238 |
34 |
|
[ZN]A:406 |
1 |
1 |
98 |
x |
A |
x,y,z |
1_555 |
8 |
2 |
6691 |
30.2 |
-16.6 |
0.000 |
0 |
0 |
0 |
0.238 |
| Average: |
35.3 |
-17.1 |
0.000 |
0 |
0 |
0 |
0.238 |
| 33 |
35 |
|
[NA]A:601 |
1 |
1 |
125 |
◊ |
B |
x-1/2,y-1/2,z |
3_445 |
7 |
3 |
6720 |
39.7 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 34 |
36 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
6720 |
38.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.018 |
| 35 |
37 |
|
[NA]A:601 |
1 |
1 |
125 |
f |
A |
-x,y,-z+1 |
2_556 |
9 |
3 |
6691 |
38.5 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.054 |
| 36 |
38 |
|
[NA]A:601 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
6691 |
37.7 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.006 |
| 37 |
39 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
6720 |
37.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 38 |
40 |
|
B |
3 |
1 |
6720 |
cf |
[ZN]A:405 |
-x+1/2,y-1/2,-z+1 |
4_546 |
1 |
1 |
98 |
36.4 |
-16.7 |
0.000 |
0 |
0 |
0 |
0.073 |
| 39 |
41 |
|
[ZN]A:405 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
6691 |
35.0 |
-15.7 |
0.000 |
0 |
0 |
0 |
0.000 |
42 |
|
[ZN]B:401 |
1 |
1 |
98 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
3 |
1 |
6720 |
22.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
28.8 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 40 |
43 |
|
[IMD]A:304 |
5 |
1 |
199 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
6720 |
34.9 |
0.7 |
0.048 |
0 |
0 |
0 |
0.000 |
| 41 |
44 |
|
[ZN]A:403 |
1 |
1 |
98 |
◊ |
A |
-x+1/2,y-1/2,-z |
4_545 |
11 |
6 |
6691 |
33.8 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 42 |
45 |
|
[CL]B:505 |
1 |
1 |
125 |
f |
A |
x,y-1,z |
1_545 |
7 |
3 |
6691 |
33.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.026 |
| 43 |
46 |
|
[IMD]A:304 |
3 |
1 |
199 |
f |
A |
x,y,z |
1_555 |
5 |
1 |
6691 |
31.8 |
0.9 |
0.216 |
0 |
0 |
0 |
0.000 |
| 44 |
47 |
|
[ZN]A:410 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
7 |
3 |
6691 |
31.4 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.150 |
| 45 |
48 |
|
[ZN]B:404 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
6720 |
30.9 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.048 |
| 46 |
49 |
|
[CL]A:508 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
6691 |
30.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 47 |
50 |
|
[ZN]A:406 |
1 |
1 |
98 |
fx |
[IMD]A:306 |
x,y,z |
1_555 |
3 |
1 |
198 |
29.3 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.238 |
51 |
|
[ZN]A:403 |
1 |
1 |
98 |
fx |
[IMD]A:304 |
x,y,z |
1_555 |
3 |
1 |
199 |
24.7 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.238 |
52 |
|
[ZN]B:404 |
1 |
1 |
98 |
fx |
[IMD]B:305 |
x,y,z |
1_555 |
3 |
1 |
197 |
22.2 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.238 |
53 |
|
[ZN]B:401 |
1 |
1 |
98 |
fx |
[IMD]B:302 |
x,y,z |
1_555 |
3 |
1 |
198 |
21.6 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.238 |
54 |
|
[ZN]B:402 |
1 |
1 |
98 |
cfx |
[IMD]B:303 |
x,y,z |
1_555 |
3 |
1 |
199 |
20.9 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.238 |
55 |
|
[ZN]B:401 |
1 |
1 |
98 |
fx |
[IMD]B:301 |
x,y,z |
1_555 |
3 |
1 |
198 |
20.9 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.238 |
56 |
|
[ZN]B:409 |
1 |
1 |
98 |
fx |
[IMD]B:303 |
x,y,z |
1_555 |
2 |
1 |
199 |
20.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.238 |
| Average: |
22.8 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.238 |
| 48 |
57 |
|
[ZN]A:410 |
1 |
1 |
98 |
◊ |
A |
-x,y,-z |
2_555 |
11 |
4 |
6691 |
28.5 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.081 |
| 49 |
58 |
|
[IMD]B:302 |
2 |
1 |
198 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
1 |
6720 |
27.3 |
0.8 |
0.343 |
1 |
0 |
0 |
0.000 |
| 50 |
59 |
|
[CL]B:503 |
1 |
1 |
125 |
f |
[ZN]B:407 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.1 |
-14.4 |
0.000 |
0 |
0 |
0 |
0.174 |
| 51 |
60 |
|
[IMD]B:301 |
2 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
6720 |
27.0 |
0.8 |
0.348 |
1 |
0 |
0 |
0.000 |
| 52 |
61 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
6720 |
25.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 53 |
62 |
|
[IMD]B:302 |
4 |
1 |
198 |
f |
[IMD]B:301 |
x,y,z |
1_555 |
3 |
1 |
198 |
24.7 |
1.1 |
0.031 |
0 |
0 |
0 |
0.000 |
| 54 |
63 |
|
[ZN]B:401 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
6720 |
24.1 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.040 |
| 55 |
64 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
6720 |
23.9 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.094 |
65 |
|
[ZN]B:409 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
6720 |
22.8 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.094 |
| Average: |
23.4 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.094 |
| 56 |
66 |
|
[ZN]A:406 |
1 |
1 |
98 |
f |
[ZN]A:406 |
-x,y,-z |
2_555 |
1 |
1 |
98 |
23.8 |
-19.1 |
0.000 |
0 |
0 |
0 |
0.068 |
| 57 |
67 |
|
A |
4 |
2 |
6691 |
◊ |
[ZN]B:407 |
x-1/2,y+1/2,z |
3_455 |
1 |
1 |
98 |
23.5 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.120 |
| 58 |
68 |
|
B |
6 |
3 |
6720 |
◊ |
A |
x,y-1,z |
1_545 |
4 |
2 |
6691 |
22.5 |
0.0 |
0.586 |
0 |
0 |
0 |
0.000 |
| 59 |
69 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
[ZN]B:409 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.4 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 60 |
70 |
|
[CL]A:507 |
1 |
1 |
125 |
f |
[ZN]A:410 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.2 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.137 |
| 61 |
71 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
[GRL]A:201 |
x,y-1,z |
1_545 |
4 |
1 |
736 |
21.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.007 |
| 62 |
72 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
[IMD]B:303 |
x,y,z |
1_555 |
2 |
1 |
199 |
21.5 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
73 |
|
[CL]A:508 |
1 |
1 |
125 |
◊ |
[IMD]A:304 |
x,y,z |
1_555 |
2 |
1 |
199 |
19.4 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
74 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
[IMD]B:305 |
x,y,z |
1_555 |
3 |
1 |
197 |
19.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
20.0 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 63 |
75 |
|
[ZN]A:403 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
6691 |
21.3 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.098 |
| 64 |
76 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
[IMD]B:303 |
x,y,z |
1_555 |
2 |
1 |
199 |
21.2 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| 65 |
77 |
|
[CL]B:501 |
1 |
1 |
125 |
f |
[IMD]B:303 |
x,y,z |
1_555 |
3 |
1 |
199 |
21.2 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.009 |
| 66 |
78 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
[GRL]A:201 |
x,y,z |
1_555 |
3 |
1 |
736 |
21.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.008 |
| 67 |
79 |
|
[CL]B:504 |
1 |
1 |
125 |
f |
[IMD]B:305 |
x,y,z |
1_555 |
3 |
1 |
197 |
19.9 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| 68 |
80 |
|
[ZN]B:404 |
1 |
1 |
98 |
◊ |
A |
x,y-1,z |
1_545 |
6 |
3 |
6691 |
19.6 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 69 |
81 |
|
[CL]A:508 |
1 |
1 |
125 |
◊ |
[ZN]A:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.8 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 70 |
82 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
[ZN]B:404 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.7 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 71 |
83 |
|
[CL]B:504 |
1 |
1 |
125 |
f |
[ZN]B:404 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.5 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.039 |
| 72 |
84 |
|
[ZN]A:410 |
1 |
1 |
98 |
◊ |
[IMD]A:306 |
-x,y,-z |
2_555 |
3 |
1 |
198 |
17.5 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.038 |
| 73 |
85 |
|
[ZN]B:409 |
1 |
1 |
98 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.0 |
-13.6 |
0.000 |
0 |
0 |
0 |
0.060 |
| 74 |
86 |
|
[CL]A:508 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
6720 |
15.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 75 |
87 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.033 |
| 76 |
88 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 77 |
89 |
|
B |
1 |
1 |
6720 |
◊ |
[CL]B:502 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
14.8 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 78 |
90 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
[CL]B:504 |
x,y,z |
1_555 |
1 |
1 |
125 |
14.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 79 |
91 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
[GRL]A:201 |
x,y,z |
1_555 |
3 |
1 |
736 |
11.8 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.023 |
92 |
|
[ZN]B:409 |
1 |
1 |
98 |
f |
[GRL]A:201 |
x,y,z |
1_555 |
1 |
1 |
736 |
7.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
9.7 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.023 |
| 80 |
93 |
|
[ZN]B:408 |
1 |
1 |
98 |
f |
[IMD]B:303 |
x,y,z |
1_555 |
2 |
1 |
199 |
11.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.022 |
| 81 |
94 |
|
[IMD]B:301 |
2 |
1 |
198 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
2 |
1 |
6691 |
10.7 |
0.0 |
0.193 |
0 |
0 |
0 |
0.000 |
| 82 |
95 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
[ZN]B:409 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.021 |
| 83 |
96 |
|
[ZN]B:401 |
1 |
1 |
98 |
◊ |
B |
x,y-1,z |
1_545 |
3 |
2 |
6720 |
9.4 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 84 |
97 |
|
B |
2 |
1 |
6720 |
◊ |
[ZN]B:408 |
x,y-1,z |
1_545 |
1 |
1 |
98 |
8.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 85 |
98 |
|
[ZN]A:403 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
6720 |
7.7 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.007 |
| 86 |
99 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
B |
x,y-1,z |
1_545 |
2 |
2 |
6720 |
7.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.002 |
| 87 |
100 |
|
B |
1 |
1 |
6720 |
◊ |
[GRL]A:201 |
x,y-1,z |
1_545 |
1 |
1 |
736 |
6.9 |
0.1 |
0.478 |
0 |
0 |
0 |
0.000 |
| 88 |
101 |
|
A |
1 |
1 |
6691 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
1 |
1 |
6720 |
5.9 |
0.3 |
0.827 |
0 |
0 |
0 |
0.000 |
| 89 |
102 |
|
[CL]B:504 |
1 |
1 |
125 |
◊ |
A |
x,y-1,z |
1_545 |
2 |
1 |
6691 |
5.2 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 90 |
103 |
|
[CL]A:507 |
1 |
1 |
125 |
◊ |
[IMD]A:306 |
-x,y,-z |
2_555 |
1 |
1 |
198 |
4.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.002 |
| 91 |
104 |
|
[IMD]B:305 |
2 |
1 |
197 |
◊ |
[GRL]A:201 |
x,y-1,z |
1_545 |
2 |
1 |
736 |
4.0 |
0.0 |
0.164 |
0 |
0 |
0 |
0.000 |
| 92 |
105 |
|
[IMD]B:303 |
1 |
1 |
199 |
f |
[GRL]A:201 |
x,y,z |
1_555 |
2 |
1 |
736 |
3.9 |
0.2 |
0.386 |
0 |
0 |
0 |
0.000 |
| 93 |
106 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
[CL]B:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
3.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 94 |
107 |
|
[ZN]B:404 |
1 |
1 |
98 |
◊ |
[GRL]A:201 |
x,y-1,z |
1_545 |
2 |
1 |
736 |
2.5 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 95 |
108 |
|
[CL]B:502 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
6691 |
1.0 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 96 |
109 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
[CL]B:502 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
0.6 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 97 |
110 |
|
[CL]B:506 |
1 |
1 |
125 |
◊ |
[GRL]A:201 |
x,y,z |
1_555 |
1 |
1 |
736 |
0.4 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 98 |
111 |
|
B |
1 |
1 |
6720 |
◊ |
[IMD]B:303 |
x,y-1,z |
1_545 |
1 |
1 |
199 |
0.4 |
-0.0 |
0.767 |
0 |
0 |
0 |
0.000 |
|