## |
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 |
|
D |
28 |
5 |
1338 |
◊ |
A |
x,y,z |
1_555 |
27 |
5 |
1266 |
247.2 |
-7.2 |
0.521 |
9 |
0 |
0 |
0.152 |
2 |
|
G |
27 |
5 |
1346 |
◊ |
E |
x,y,z |
1_555 |
29 |
5 |
1342 |
242.9 |
-6.7 |
0.571 |
9 |
0 |
0 |
0.152 |
3 |
|
D |
30 |
5 |
1338 |
◊ |
B |
x,y,z |
1_555 |
28 |
5 |
1323 |
242.2 |
-5.9 |
0.599 |
9 |
0 |
0 |
0.152 |
4 |
|
H |
30 |
5 |
1319 |
◊ |
E |
x,y,z |
1_555 |
26 |
5 |
1342 |
240.6 |
-5.8 |
0.589 |
8 |
0 |
0 |
0.152 |
5 |
|
C |
27 |
5 |
1341 |
◊ |
A |
x,y,z |
1_555 |
30 |
5 |
1266 |
237.6 |
-6.3 |
0.510 |
9 |
0 |
0 |
0.152 |
6 |
|
H |
31 |
5 |
1319 |
◊ |
F |
x,y,z |
1_555 |
28 |
5 |
1328 |
233.1 |
-7.8 |
0.419 |
9 |
0 |
0 |
0.152 |
7 |
|
C |
30 |
5 |
1341 |
◊ |
B |
x,y,z |
1_555 |
27 |
5 |
1323 |
232.7 |
-6.3 |
0.600 |
9 |
0 |
0 |
0.152 |
8 |
|
G |
29 |
5 |
1346 |
◊ |
F |
x,y,z |
1_555 |
27 |
5 |
1328 |
229.5 |
-6.4 |
0.577 |
9 |
0 |
0 |
0.152 |
Average: |
238.2 |
-6.6 |
0.548 |
9 |
0 |
0 |
0.152 |
2 |
9 |
|
[K]F:313 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
14 |
3 |
1328 |
91.6 |
-55.1 |
0.000 |
0 |
0 |
0 |
0.881 |
10 |
|
[K]D:312 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
1338 |
80.2 |
-47.0 |
0.000 |
0 |
0 |
0 |
0.881 |
11 |
|
[K]H:309 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
11 |
3 |
1319 |
80.1 |
-49.3 |
0.000 |
0 |
0 |
0 |
0.881 |
Average: |
84.0 |
-50.4 |
0.000 |
0 |
0 |
0 |
0.881 |
3 |
12 |
|
[U33]D:1 |
14 |
1 |
395 |
◊ |
B |
-x,y-1/2,-z-1 |
2_544 |
13 |
1 |
1323 |
88.5 |
0.7 |
0.409 |
0 |
0 |
0 |
0.000 |
4 |
13 |
|
G |
16 |
2 |
1346 |
◊ |
C |
x,y,z |
1_555 |
15 |
2 |
1341 |
85.3 |
-1.3 |
0.757 |
0 |
0 |
0 |
0.001 |
5 |
14 |
|
[U33]F:1 |
14 |
1 |
394 |
◊ |
[U33]D:1 |
x,y,z |
1_555 |
9 |
1 |
395 |
84.6 |
1.6 |
0.194 |
0 |
0 |
0 |
0.000 |
6 |
15 |
|
[U33]F:1 |
10 |
1 |
394 |
◊ |
H |
x,y,z |
1_555 |
11 |
3 |
1319 |
83.4 |
1.2 |
0.519 |
0 |
0 |
0 |
0.000 |
7 |
16 |
|
H |
13 |
1 |
1319 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
12 |
1 |
395 |
79.9 |
1.0 |
0.459 |
0 |
0 |
0 |
0.000 |
8 |
17 |
|
[U33]G:1 |
9 |
1 |
398 |
◊ |
F |
x,y,z |
1_555 |
12 |
3 |
1328 |
78.1 |
0.4 |
0.483 |
2 |
0 |
0 |
0.002 |
18 |
|
[U33]C:1 |
10 |
1 |
397 |
◊ |
B |
x,y,z |
1_555 |
12 |
3 |
1323 |
77.7 |
0.4 |
0.537 |
2 |
0 |
0 |
0.002 |
Average: |
77.9 |
0.4 |
0.510 |
2 |
0 |
0 |
0.002 |
9 |
19 |
|
H |
13 |
1 |
1319 |
◊ |
B |
x,y,z |
1_555 |
14 |
1 |
1323 |
74.8 |
1.8 |
0.905 |
0 |
0 |
0 |
0.000 |
20 |
|
F |
12 |
1 |
1328 |
◊ |
D |
x,y,z |
1_555 |
14 |
1 |
1338 |
71.4 |
1.1 |
0.860 |
0 |
0 |
0 |
0.000 |
Average: |
73.1 |
1.5 |
0.882 |
0 |
0 |
0 |
0.000 |
10 |
21 |
|
[SR]B:401 |
1 |
1 |
206 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
1323 |
74.2 |
-18.8 |
0.000 |
0 |
0 |
0 |
0.069 |
11 |
22 |
|
[U33]C:1 |
9 |
1 |
397 |
◊ |
E |
x,y,z |
1_555 |
15 |
1 |
1342 |
73.2 |
1.1 |
0.527 |
0 |
0 |
0 |
0.000 |
12 |
23 |
|
[U33]F:1 |
6 |
1 |
394 |
cf |
F |
x,y,z |
1_555 |
8 |
2 |
1328 |
71.9 |
-0.4 |
0.431 |
1 |
0 |
0 |
0.005 |
13 |
24 |
|
[U33]G:1 |
8 |
1 |
398 |
◊ |
A |
x,y,z |
1_555 |
13 |
1 |
1266 |
71.3 |
1.0 |
0.459 |
0 |
0 |
0 |
0.000 |
14 |
25 |
|
[U33]G:1 |
8 |
1 |
398 |
cf |
G |
x,y,z |
1_555 |
7 |
1 |
1346 |
70.6 |
0.6 |
0.453 |
0 |
0 |
0 |
0.100 |
26 |
|
[U33]C:1 |
8 |
1 |
397 |
cf |
C |
x,y,z |
1_555 |
7 |
1 |
1341 |
64.1 |
-0.1 |
0.413 |
0 |
0 |
0 |
0.100 |
Average: |
67.3 |
0.3 |
0.433 |
0 |
0 |
0 |
0.100 |
15 |
27 |
|
[U33]G:1 |
10 |
1 |
398 |
◊ |
C |
x,y,z |
1_555 |
11 |
2 |
1341 |
68.7 |
1.8 |
0.542 |
1 |
0 |
0 |
0.000 |
16 |
28 |
|
[U33]E:1 |
5 |
1 |
395 |
cf |
E |
x,y,z |
1_555 |
8 |
1 |
1342 |
64.9 |
0.2 |
0.516 |
0 |
0 |
0 |
0.000 |
17 |
29 |
|
E |
11 |
1 |
1342 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
9 |
1 |
395 |
64.4 |
0.3 |
0.453 |
0 |
0 |
0 |
0.000 |
18 |
30 |
|
F |
9 |
2 |
1328 |
◊ |
C |
-x+1,y-1/2,-z-1 |
2_644 |
8 |
3 |
1341 |
61.3 |
-2.0 |
0.589 |
0 |
0 |
0 |
0.000 |
19 |
31 |
|
[U33]C:1 |
10 |
1 |
397 |
◊ |
G |
x,y,z |
1_555 |
12 |
2 |
1346 |
60.1 |
1.3 |
0.526 |
1 |
0 |
0 |
0.000 |
20 |
32 |
|
H |
6 |
2 |
1319 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
8 |
1 |
1266 |
55.1 |
-0.8 |
0.530 |
0 |
0 |
0 |
0.001 |
21 |
33 |
|
[U33]D:1 |
8 |
1 |
395 |
◊ |
C |
-x,y-1/2,-z-1 |
2_544 |
10 |
1 |
1341 |
54.9 |
-0.4 |
0.346 |
0 |
0 |
0 |
0.000 |
22 |
34 |
|
F |
12 |
1 |
1328 |
◊ |
B |
x,y,z |
1_555 |
12 |
1 |
1323 |
53.8 |
0.6 |
0.845 |
0 |
0 |
0 |
0.000 |
23 |
35 |
|
[K]D:312 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
1266 |
53.5 |
-28.6 |
0.000 |
0 |
0 |
0 |
0.169 |
36 |
|
[K]H:309 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
6 |
1 |
1342 |
52.5 |
-27.8 |
0.000 |
0 |
0 |
0 |
0.169 |
37 |
|
[K]F:313 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
6 |
1 |
1319 |
45.5 |
-27.6 |
0.000 |
0 |
0 |
0 |
0.169 |
Average: |
50.5 |
-28.0 |
0.000 |
0 |
0 |
0 |
0.169 |
24 |
38 |
|
[K]A:303 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
1338 |
52.8 |
-22.3 |
0.000 |
0 |
0 |
0 |
0.119 |
39 |
|
[K]A:303 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
1266 |
52.2 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.119 |
40 |
|
[K]E:306 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
1342 |
51.7 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.119 |
41 |
|
[K]E:306 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
13 |
4 |
1346 |
51.0 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.119 |
42 |
|
[K]A:303 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
1341 |
50.6 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.119 |
43 |
|
[K]E:306 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
12 |
4 |
1319 |
49.9 |
-21.5 |
0.000 |
0 |
0 |
0 |
0.119 |
44 |
|
[K]E:306 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
12 |
4 |
1328 |
49.7 |
-21.7 |
0.000 |
0 |
0 |
0 |
0.119 |
Average: |
51.1 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.119 |
25 |
45 |
|
[K]A:304 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
1266 |
52.2 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.133 |
46 |
|
[K]E:305 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
11 |
3 |
1319 |
51.3 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.133 |
47 |
|
[K]E:305 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
10 |
3 |
1342 |
51.1 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.133 |
48 |
|
[K]A:304 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
1338 |
51.1 |
-20.5 |
0.000 |
0 |
0 |
0 |
0.133 |
49 |
|
[K]A:304 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
1341 |
49.9 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.133 |
50 |
|
[K]E:305 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
10 |
3 |
1346 |
49.4 |
-20.9 |
0.000 |
0 |
0 |
0 |
0.133 |
51 |
|
[K]A:304 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
1323 |
49.1 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.133 |
52 |
|
[K]E:305 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
11 |
3 |
1328 |
44.9 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.133 |
Average: |
49.9 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.133 |
26 |
53 |
|
[U33]F:1 |
8 |
1 |
394 |
◊ |
C |
-x,y-1/2,-z-1 |
2_544 |
11 |
2 |
1341 |
52.1 |
0.4 |
0.426 |
0 |
0 |
0 |
0.000 |
27 |
54 |
|
[K]A:302 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
1338 |
51.9 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.151 |
55 |
|
[K]A:302 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
1266 |
51.6 |
-21.7 |
0.000 |
0 |
0 |
0 |
0.151 |
56 |
|
[K]A:303 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
1323 |
51.3 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.151 |
57 |
|
[K]E:307 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
11 |
4 |
1328 |
51.2 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.151 |
58 |
|
[K]E:307 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
10 |
4 |
1346 |
51.1 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.151 |
59 |
|
[K]A:302 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
1323 |
50.9 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.151 |
60 |
|
[K]A:302 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
1341 |
50.8 |
-21.1 |
0.000 |
0 |
0 |
0 |
0.151 |
61 |
|
[K]E:307 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
1342 |
50.7 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.151 |
62 |
|
[K]E:307 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
1319 |
45.6 |
-20.8 |
0.000 |
0 |
0 |
0 |
0.151 |
Average: |
50.6 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.151 |
28 |
63 |
|
[U33]F:1 |
4 |
1 |
394 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
9 |
1 |
1266 |
51.5 |
-0.0 |
0.398 |
0 |
0 |
0 |
0.000 |
29 |
64 |
|
[K]E:308 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
1342 |
51.1 |
-21.3 |
0.000 |
0 |
0 |
0 |
0.132 |
65 |
|
[K]E:308 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
1346 |
50.5 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.132 |
66 |
|
[K]A:301 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
1341 |
50.4 |
-20.8 |
0.000 |
0 |
0 |
0 |
0.132 |
67 |
|
[K]A:301 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
1266 |
50.0 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.132 |
68 |
|
[K]A:301 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
1338 |
49.9 |
-20.5 |
0.000 |
0 |
0 |
0 |
0.132 |
69 |
|
[K]E:308 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
1328 |
49.8 |
-20.8 |
0.000 |
0 |
0 |
0 |
0.132 |
70 |
|
[K]A:301 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
1323 |
48.8 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.132 |
71 |
|
[K]E:308 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
10 |
3 |
1319 |
45.3 |
-21.0 |
0.000 |
0 |
0 |
0 |
0.132 |
Average: |
49.5 |
-20.9 |
0.000 |
0 |
0 |
0 |
0.132 |
30 |
72 |
|
[U33]D:1 |
5 |
1 |
395 |
cf |
D |
x,y,z |
1_555 |
7 |
1 |
1338 |
50.4 |
0.3 |
0.437 |
0 |
0 |
0 |
0.000 |
31 |
73 |
|
F |
9 |
1 |
1328 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
5 |
1 |
395 |
48.0 |
0.2 |
0.494 |
0 |
0 |
0 |
0.000 |
32 |
74 |
|
[SR]B:401 |
1 |
1 |
206 |
◊ |
D |
x,y,z |
1_555 |
8 |
2 |
1338 |
47.9 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.039 |
33 |
75 |
|
[U33]D:1 |
7 |
1 |
395 |
◊ |
D |
-x,y-1/2,-z-1 |
2_544 |
7 |
1 |
1338 |
47.3 |
0.2 |
0.453 |
0 |
0 |
0 |
0.000 |
34 |
76 |
|
G |
7 |
1 |
1346 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
4 |
1 |
395 |
45.1 |
-0.3 |
0.357 |
1 |
0 |
0 |
0.000 |
35 |
77 |
|
[U33]E:1 |
5 |
1 |
395 |
◊ |
[U33]C:1 |
x,y,z |
1_555 |
2 |
1 |
397 |
40.9 |
0.5 |
0.384 |
0 |
0 |
0 |
0.000 |
36 |
78 |
|
B |
8 |
5 |
1323 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
1266 |
40.5 |
-4.4 |
0.318 |
0 |
0 |
0 |
0.030 |
79 |
|
F |
9 |
5 |
1328 |
◊ |
E |
x,y,z |
1_555 |
8 |
5 |
1342 |
39.1 |
-4.2 |
0.396 |
0 |
0 |
0 |
0.030 |
80 |
|
D |
5 |
5 |
1338 |
◊ |
C |
x,y,z |
1_555 |
6 |
5 |
1341 |
34.5 |
-3.8 |
0.304 |
0 |
0 |
0 |
0.030 |
81 |
|
H |
6 |
5 |
1319 |
◊ |
G |
x,y,z |
1_555 |
7 |
5 |
1346 |
34.0 |
-3.8 |
0.334 |
0 |
0 |
0 |
0.030 |
Average: |
37.0 |
-4.0 |
0.338 |
0 |
0 |
0 |
0.030 |
37 |
82 |
|
F |
6 |
1 |
1328 |
◊ |
A |
x,y,z |
1_555 |
8 |
1 |
1266 |
39.5 |
0.0 |
0.684 |
1 |
0 |
0 |
0.000 |
83 |
|
E |
7 |
1 |
1342 |
◊ |
B |
x,y,z |
1_555 |
6 |
1 |
1323 |
34.6 |
-0.2 |
0.680 |
0 |
0 |
0 |
0.000 |
Average: |
37.0 |
-0.1 |
0.682 |
1 |
0 |
0 |
0.001 |
38 |
84 |
|
H |
5 |
1 |
1319 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
1342 |
35.8 |
-0.4 |
0.557 |
0 |
0 |
0 |
0.006 |
39 |
85 |
|
[K]F:313 |
1 |
1 |
216 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
4 |
1 |
1266 |
35.3 |
-18.7 |
0.000 |
0 |
0 |
0 |
0.098 |
40 |
86 |
|
D |
2 |
1 |
1338 |
◊ |
B |
-x,y-1/2,-z-1 |
2_544 |
4 |
1 |
1323 |
33.0 |
0.1 |
0.549 |
0 |
0 |
0 |
0.000 |
41 |
87 |
|
[K]E:308 |
1 |
1 |
216 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
10 |
1 |
395 |
31.9 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.000 |
88 |
|
[U33]D:1 |
5 |
1 |
395 |
◊ |
[K]A:301 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
216 |
30.8 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
31.4 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.000 |
42 |
89 |
|
[U33]D:1 |
2 |
1 |
395 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
6 |
1 |
1266 |
30.5 |
-0.3 |
0.444 |
0 |
0 |
0 |
0.000 |
43 |
90 |
|
F |
6 |
1 |
1328 |
◊ |
C |
x,y,z |
1_555 |
8 |
1 |
1341 |
30.3 |
0.2 |
0.763 |
0 |
0 |
0 |
0.000 |
91 |
|
G |
8 |
1 |
1346 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
1323 |
27.6 |
0.2 |
0.747 |
0 |
0 |
0 |
0.000 |
Average: |
28.9 |
0.2 |
0.755 |
0 |
0 |
0 |
0.000 |
44 |
92 |
|
[K]E:308 |
1 |
1 |
216 |
f |
[K]E:307 |
x,y,z |
1_555 |
1 |
1 |
216 |
29.0 |
-29.0 |
0.000 |
0 |
0 |
0 |
0.106 |
45 |
93 |
|
[K]E:307 |
1 |
1 |
216 |
f |
[K]E:306 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.9 |
-28.9 |
0.000 |
0 |
0 |
0 |
0.105 |
46 |
94 |
|
[K]A:302 |
1 |
1 |
216 |
f |
[K]A:301 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.7 |
-28.7 |
0.000 |
0 |
0 |
0 |
0.151 |
47 |
95 |
|
[K]A:303 |
1 |
1 |
216 |
f |
[K]A:302 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.5 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.150 |
48 |
96 |
|
[K]A:304 |
1 |
1 |
216 |
f |
[K]A:303 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.0 |
-28.0 |
0.000 |
0 |
0 |
0 |
0.147 |
49 |
97 |
|
[K]E:306 |
1 |
1 |
216 |
f |
[K]E:305 |
x,y,z |
1_555 |
1 |
1 |
216 |
27.7 |
-27.7 |
0.000 |
0 |
0 |
0 |
0.101 |
50 |
98 |
|
[K]E:305 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
9 |
1 |
1323 |
25.1 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.056 |
99 |
|
[K]A:304 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
10 |
1 |
1328 |
23.9 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.056 |
Average: |
24.5 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.056 |
51 |
100 |
|
D |
2 |
1 |
1338 |
◊ |
G |
x-1,y,z |
1_455 |
2 |
2 |
1346 |
16.3 |
-1.5 |
0.342 |
0 |
0 |
0 |
0.000 |
52 |
101 |
|
H |
1 |
1 |
1319 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
1338 |
16.0 |
0.6 |
0.783 |
0 |
0 |
0 |
0.000 |
53 |
102 |
|
[U33]D:1 |
3 |
1 |
395 |
◊ |
[SR]B:401 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
206 |
13.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
54 |
103 |
|
[U33]F:1 |
1 |
1 |
394 |
◊ |
D |
x,y,z |
1_555 |
5 |
1 |
1338 |
11.5 |
-0.0 |
0.414 |
0 |
0 |
0 |
0.000 |
55 |
104 |
|
[U33]C:1 |
3 |
1 |
397 |
◊ |
[K]E:305 |
x,y,z |
1_555 |
1 |
1 |
216 |
11.1 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.011 |
105 |
|
[U33]G:1 |
5 |
1 |
398 |
◊ |
[K]A:304 |
x,y,z |
1_555 |
1 |
1 |
216 |
6.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.011 |
Average: |
9.0 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.011 |
56 |
106 |
|
H |
1 |
1 |
1319 |
◊ |
C |
-x,y-1/2,-z-1 |
2_544 |
3 |
1 |
1341 |
10.8 |
-1.1 |
0.328 |
0 |
0 |
0 |
0.002 |
57 |
107 |
|
[K]E:308 |
1 |
1 |
216 |
f |
[K]E:306 |
x,y,z |
1_555 |
1 |
1 |
216 |
10.4 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.038 |
58 |
108 |
|
[K]E:307 |
1 |
1 |
216 |
f |
[K]E:305 |
x,y,z |
1_555 |
1 |
1 |
216 |
9.9 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.036 |
59 |
109 |
|
[K]A:303 |
1 |
1 |
216 |
f |
[K]A:301 |
x,y,z |
1_555 |
1 |
1 |
216 |
9.9 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.052 |
60 |
110 |
|
[K]A:304 |
1 |
1 |
216 |
f |
[K]A:302 |
x,y,z |
1_555 |
1 |
1 |
216 |
9.7 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.051 |
61 |
111 |
|
[K]H:309 |
1 |
1 |
216 |
◊ |
[U33]E:1 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
395 |
9.5 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.084 |
62 |
112 |
|
F |
1 |
1 |
1328 |
◊ |
B |
-x+1,y-1/2,-z-1 |
2_644 |
1 |
1 |
1323 |
8.7 |
-1.0 |
0.239 |
0 |
0 |
0 |
0.000 |
63 |
113 |
|
A |
1 |
1 |
1266 |
◊ |
D |
-x,y-1/2,-z-1 |
2_544 |
2 |
1 |
1338 |
8.5 |
-0.8 |
0.303 |
0 |
0 |
0 |
0.000 |
64 |
114 |
|
D |
1 |
1 |
1338 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
1341 |
7.5 |
-0.8 |
0.228 |
0 |
0 |
0 |
0.000 |
65 |
115 |
|
G |
1 |
1 |
1346 |
◊ |
[SR]B:401 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
206 |
7.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
116 |
|
[U33]F:1 |
3 |
1 |
394 |
◊ |
[K]A:301 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
216 |
6.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.000 |
117 |
|
[U33]D:1 |
1 |
1 |
395 |
◊ |
[K]A:302 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
216 |
0.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
3.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
67 |
118 |
|
[K]D:312 |
1 |
1 |
216 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
1341 |
5.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
119 |
|
[K]H:309 |
1 |
1 |
216 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
1342 |
4.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.050 |
69 |
120 |
|
D |
1 |
1 |
1338 |
◊ |
[SR]B:401 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
206 |
3.5 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
70 |
121 |
|
G |
1 |
1 |
1346 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
1338 |
1.0 |
-0.1 |
0.339 |
0 |
0 |
0 |
0.000 |
71 |
122 |
|
[U33]D:1 |
2 |
1 |
395 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
1328 |
0.6 |
0.0 |
0.422 |
0 |
0 |
0 |
0.000 |
72 |
123 |
|
E |
1 |
1 |
1342 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
1323 |
0.5 |
0.0 |
0.571 |
0 |
0 |
0 |
0.000 |
|