## |
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 |
99 |
27 |
14910 |
◊ |
A |
x,y,z |
1_555 |
99 |
27 |
14867 |
1020.0 |
-21.8 |
0.167 |
2 |
0 |
0 |
0.000 |
2 |
2 |
|
B |
36 |
10 |
14910 |
x |
B |
-y,x-y,z+1/3 |
2_555 |
51 |
18 |
14910 |
443.7 |
-13.8 |
0.025 |
0 |
0 |
0 |
0.000 |
3 |
|
A |
34 |
10 |
14867 |
x |
A |
-y+1,x-y,z+1/3 |
2_655 |
50 |
18 |
14867 |
438.9 |
-13.6 |
0.020 |
0 |
0 |
0 |
0.000 |
Average: |
441.3 |
-13.7 |
0.022 |
0 |
0 |
0 |
0.000 |
3 |
4 |
|
[RET]A:1332 |
19 |
1 |
549 |
cf |
A |
x,y,z |
1_555 |
61 |
25 |
14867 |
391.0 |
-1.7 |
0.669 |
0 |
0 |
0 |
0.005 |
5 |
|
[RET]B:1332 |
19 |
1 |
548 |
cf |
B |
x,y,z |
1_555 |
62 |
25 |
14910 |
390.6 |
-1.6 |
0.687 |
0 |
0 |
0 |
0.005 |
Average: |
390.8 |
-1.7 |
0.678 |
0 |
0 |
0 |
0.005 |
4 |
6 |
|
[PEF]B:1342 |
23 |
1 |
697 |
f |
B |
x,y,z |
1_555 |
42 |
15 |
14910 |
328.8 |
-7.2 |
0.444 |
0 |
0 |
0 |
0.022 |
5 |
7 |
|
[PEF]A:1341 |
20 |
1 |
616 |
f |
A |
x,y,z |
1_555 |
38 |
13 |
14867 |
295.9 |
-7.8 |
0.499 |
0 |
0 |
0 |
0.024 |
6 |
8 |
|
[PLM]A:1334 |
17 |
1 |
543 |
cf |
A |
x,y,z |
1_555 |
31 |
9 |
14867 |
257.9 |
-0.9 |
0.234 |
0 |
0 |
0 |
0.003 |
7 |
9 |
|
[C8E]A:1343 |
16 |
1 |
531 |
f |
A |
x,y,z |
1_555 |
36 |
10 |
14867 |
245.5 |
-0.2 |
0.240 |
0 |
0 |
0 |
0.000 |
10 |
|
[C8E]B:1344 |
14 |
1 |
464 |
f |
B |
x,y,z |
1_555 |
33 |
10 |
14910 |
219.1 |
-0.2 |
0.370 |
0 |
0 |
0 |
0.000 |
Average: |
232.3 |
-0.2 |
0.305 |
0 |
0 |
0 |
0.001 |
8 |
11 |
|
[LDA]A:1342 |
13 |
1 |
516 |
◊ |
A |
x,y,z |
1_555 |
38 |
11 |
14867 |
240.6 |
-0.4 |
0.376 |
0 |
0 |
0 |
0.000 |
9 |
12 |
|
[C8E]B:1347 |
17 |
1 |
553 |
f |
B |
x,y,z |
1_555 |
23 |
11 |
14910 |
233.3 |
2.4 |
0.465 |
1 |
0 |
0 |
0.000 |
13 |
|
[C8E]A:1346 |
17 |
1 |
550 |
f |
A |
x,y,z |
1_555 |
22 |
10 |
14867 |
216.8 |
2.6 |
0.464 |
1 |
0 |
0 |
0.000 |
Average: |
225.1 |
2.5 |
0.465 |
1 |
0 |
0 |
0.000 |
10 |
14 |
|
[C8E]A:1344 |
15 |
1 |
481 |
◊ |
A |
x,y,z |
1_555 |
31 |
10 |
14867 |
220.2 |
4.3 |
0.341 |
2 |
0 |
0 |
0.000 |
15 |
|
[C8E]B:1345 |
13 |
1 |
462 |
◊ |
B |
x,y,z |
1_555 |
32 |
10 |
14910 |
219.8 |
4.0 |
0.427 |
0 |
0 |
0 |
0.000 |
Average: |
220.0 |
4.2 |
0.384 |
1 |
0 |
0 |
0.000 |
11 |
16 |
|
[PLM]A:1333 |
15 |
1 |
542 |
cf |
A |
x,y,z |
1_555 |
23 |
9 |
14867 |
203.1 |
-2.6 |
0.122 |
0 |
0 |
0 |
0.008 |
17 |
|
[PLM]B:1333 |
16 |
1 |
535 |
cf |
B |
x,y,z |
1_555 |
24 |
10 |
14910 |
202.6 |
-2.8 |
0.110 |
0 |
0 |
0 |
0.008 |
Average: |
202.9 |
-2.7 |
0.116 |
0 |
0 |
0 |
0.008 |
12 |
18 |
|
[LDA]B:1343 |
13 |
1 |
504 |
◊ |
B |
x,y,z |
1_555 |
40 |
13 |
14910 |
198.8 |
-0.3 |
0.378 |
0 |
0 |
0 |
0.000 |
13 |
19 |
|
[C8E]B:1346 |
10 |
1 |
370 |
◊ |
B |
x,y,z |
1_555 |
28 |
8 |
14910 |
193.9 |
4.6 |
0.058 |
0 |
0 |
0 |
0.000 |
14 |
20 |
|
[C8E]A:1345 |
10 |
1 |
369 |
f |
A |
x,y,z |
1_555 |
27 |
8 |
14867 |
188.9 |
4.5 |
0.043 |
0 |
0 |
0 |
0.000 |
15 |
21 |
|
[PLM]B:1334 |
12 |
1 |
543 |
cf |
B |
x,y,z |
1_555 |
22 |
8 |
14910 |
188.0 |
-0.9 |
0.242 |
0 |
0 |
0 |
0.003 |
16 |
22 |
|
[LDA]B:1348 |
14 |
1 |
493 |
f |
B |
x,y,z |
1_555 |
33 |
10 |
14910 |
181.2 |
-0.4 |
0.303 |
0 |
0 |
0 |
0.001 |
17 |
23 |
|
[PLM]A:1333 |
14 |
1 |
542 |
◊ |
A |
-y+1,x-y,z+1/3 |
2_655 |
23 |
10 |
14867 |
176.8 |
-1.5 |
0.154 |
0 |
0 |
0 |
0.000 |
24 |
|
[PLM]B:1333 |
14 |
1 |
535 |
◊ |
B |
-y,x-y,z+1/3 |
2_555 |
23 |
10 |
14910 |
170.7 |
-0.5 |
0.262 |
0 |
0 |
0 |
0.000 |
Average: |
173.8 |
-1.0 |
0.208 |
0 |
0 |
0 |
0.000 |
18 |
25 |
|
[C8E]B:1347 |
13 |
1 |
553 |
◊ |
B |
-y,x-y,z+1/3 |
2_555 |
24 |
7 |
14910 |
161.1 |
1.8 |
0.535 |
0 |
0 |
0 |
0.000 |
26 |
|
[C8E]A:1346 |
13 |
1 |
550 |
◊ |
A |
-y+1,x-y,z+1/3 |
2_655 |
25 |
8 |
14867 |
159.5 |
1.9 |
0.553 |
0 |
0 |
0 |
0.000 |
Average: |
160.3 |
1.9 |
0.544 |
0 |
0 |
0 |
0.000 |
19 |
27 |
|
[NAG]A:1335 |
12 |
1 |
353 |
cf |
A |
x,y,z |
1_555 |
21 |
10 |
14867 |
151.2 |
4.1 |
0.522 |
1 |
0 |
0 |
0.000 |
28 |
|
[NAG]B:1335 |
13 |
1 |
353 |
cf |
B |
x,y,z |
1_555 |
19 |
9 |
14910 |
149.8 |
3.7 |
0.432 |
1 |
0 |
0 |
0.000 |
Average: |
150.5 |
3.9 |
0.477 |
1 |
0 |
0 |
0.000 |
20 |
29 |
|
[LDA]B:1348 |
12 |
1 |
493 |
◊ |
[LDA]B:1343 |
x,y,z |
1_555 |
10 |
1 |
504 |
144.2 |
4.5 |
0.301 |
0 |
0 |
0 |
0.000 |
21 |
30 |
|
[PLM]B:1334 |
9 |
1 |
543 |
◊ |
B |
-y,x-y,z+1/3 |
2_555 |
13 |
5 |
14910 |
127.2 |
-2.1 |
0.127 |
0 |
0 |
0 |
0.000 |
22 |
31 |
|
[C8E]B:1340 |
10 |
1 |
472 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
14867 |
127.1 |
1.4 |
0.405 |
0 |
0 |
0 |
0.000 |
23 |
32 |
|
[C8E]A:1348 |
8 |
1 |
406 |
◊ |
B |
x,y,z |
1_555 |
14 |
6 |
14910 |
117.3 |
3.1 |
0.255 |
0 |
0 |
0 |
0.000 |
24 |
33 |
|
[NAG]B:1337 |
8 |
1 |
355 |
cf |
B |
x,y,z |
1_555 |
14 |
5 |
14910 |
115.2 |
2.7 |
0.579 |
2 |
0 |
0 |
0.000 |
25 |
34 |
|
[C8E]B:1341 |
8 |
1 |
404 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
14867 |
114.1 |
2.8 |
0.207 |
0 |
0 |
0 |
0.000 |
26 |
35 |
|
[C8E]A:1348 |
10 |
1 |
406 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
14867 |
105.8 |
1.0 |
0.043 |
0 |
0 |
0 |
0.000 |
27 |
36 |
|
[C8E]B:1341 |
10 |
1 |
404 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
14910 |
103.4 |
0.4 |
0.019 |
0 |
0 |
0 |
0.000 |
28 |
37 |
|
[NAG]A:1338 |
9 |
1 |
351 |
cf |
A |
x,y,z |
1_555 |
14 |
5 |
14867 |
100.4 |
1.7 |
0.357 |
1 |
0 |
0 |
0.000 |
29 |
38 |
|
[C8E]B:1340 |
9 |
1 |
472 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
14910 |
97.0 |
-2.3 |
0.290 |
1 |
0 |
0 |
0.008 |
30 |
39 |
|
[C8E]A:1347 |
9 |
1 |
537 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
14910 |
93.1 |
-0.4 |
0.322 |
0 |
0 |
0 |
0.000 |
31 |
40 |
|
[C8E]A:1345 |
8 |
1 |
369 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
14910 |
84.3 |
2.5 |
0.001 |
0 |
0 |
0 |
0.000 |
32 |
41 |
|
[C8E]B:1346 |
9 |
1 |
370 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
14867 |
83.0 |
2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
33 |
42 |
|
[C8E]A:1347 |
6 |
1 |
537 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
14867 |
80.0 |
-3.1 |
0.196 |
0 |
0 |
0 |
0.010 |
34 |
43 |
|
[NAG]B:1336 |
7 |
1 |
363 |
cf |
[NAG]B:1335 |
x,y,z |
1_555 |
8 |
1 |
353 |
78.1 |
2.7 |
0.135 |
0 |
0 |
0 |
0.000 |
35 |
44 |
|
[NAG]A:1339 |
8 |
1 |
359 |
cf |
[NAG]A:1338 |
x,y,z |
1_555 |
7 |
1 |
351 |
71.5 |
1.5 |
0.089 |
1 |
0 |
0 |
0.000 |
36 |
45 |
|
[C8E]B:1340 |
8 |
1 |
472 |
f |
[LDA]B:1348 |
x,y,z |
1_555 |
6 |
1 |
493 |
70.8 |
1.0 |
0.299 |
0 |
0 |
0 |
0.000 |
37 |
46 |
|
[PLM]B:1334 |
9 |
1 |
543 |
f |
[PLM]B:1333 |
x,y,z |
1_555 |
9 |
1 |
535 |
68.2 |
2.7 |
0.269 |
0 |
0 |
0 |
0.000 |
38 |
47 |
|
[NAG]B:1338 |
8 |
1 |
347 |
cf |
[NAG]B:1337 |
x,y,z |
1_555 |
5 |
1 |
355 |
66.9 |
1.4 |
0.106 |
0 |
0 |
0 |
0.000 |
39 |
48 |
|
[C8E]A:1347 |
6 |
1 |
537 |
◊ |
[LDA]A:1342 |
x,y,z |
1_555 |
7 |
1 |
516 |
63.1 |
-0.0 |
0.212 |
0 |
0 |
0 |
0.000 |
40 |
49 |
|
[NAG]A:1336 |
8 |
1 |
356 |
cf |
[NAG]A:1335 |
x,y,z |
1_555 |
6 |
1 |
353 |
62.7 |
1.2 |
0.079 |
0 |
0 |
0 |
0.000 |
41 |
50 |
|
[ACE]B:0 |
3 |
1 |
171 |
cf |
B |
x,y,z |
1_555 |
9 |
2 |
14910 |
62.0 |
0.1 |
0.886 |
1 |
0 |
0 |
0.001 |
51 |
|
[ACE]A:0 |
3 |
1 |
171 |
cf |
A |
x,y,z |
1_555 |
9 |
2 |
14867 |
61.9 |
0.1 |
0.888 |
1 |
0 |
0 |
0.001 |
Average: |
61.9 |
0.1 |
0.887 |
1 |
0 |
0 |
0.001 |
42 |
52 |
|
[BMA]B:1350 |
6 |
1 |
294 |
cf |
[NAG]B:1336 |
x,y,z |
1_555 |
6 |
1 |
363 |
61.8 |
1.3 |
0.134 |
1 |
0 |
0 |
0.000 |
43 |
53 |
|
A |
9 |
5 |
14867 |
x |
A |
-y+1,x-y,z-2/3 |
2_654 |
10 |
5 |
14867 |
61.8 |
-0.4 |
0.792 |
0 |
0 |
0 |
0.000 |
54 |
|
B |
7 |
4 |
14910 |
x |
B |
-y,x-y,z-2/3 |
2_554 |
7 |
3 |
14910 |
43.2 |
-0.6 |
0.675 |
0 |
0 |
0 |
0.000 |
Average: |
52.5 |
-0.5 |
0.733 |
0 |
0 |
0 |
0.000 |
44 |
55 |
|
[BMA]A:1337 |
4 |
1 |
291 |
cf |
[NAG]A:1336 |
x,y,z |
1_555 |
5 |
1 |
356 |
61.5 |
1.9 |
0.210 |
0 |
0 |
0 |
0.000 |
45 |
56 |
|
[C8E]B:1340 |
8 |
1 |
472 |
◊ |
[LDA]B:1343 |
x,y,z |
1_555 |
8 |
1 |
504 |
61.0 |
0.7 |
0.249 |
0 |
0 |
0 |
0.000 |
46 |
57 |
|
[BMA]B:1339 |
6 |
1 |
294 |
cf |
[NAG]B:1338 |
x,y,z |
1_555 |
6 |
1 |
347 |
60.0 |
1.0 |
0.114 |
0 |
0 |
0 |
0.000 |
47 |
58 |
|
[BMA]A:1340 |
6 |
1 |
293 |
cf |
[NAG]A:1339 |
x,y,z |
1_555 |
4 |
1 |
359 |
58.4 |
1.1 |
0.149 |
0 |
0 |
0 |
0.000 |
48 |
59 |
|
[PLM]A:1334 |
7 |
1 |
543 |
f |
[PLM]A:1333 |
x,y,z |
1_555 |
6 |
1 |
542 |
57.0 |
0.5 |
0.194 |
0 |
0 |
0 |
0.000 |
49 |
60 |
|
[PLM]A:1334 |
3 |
1 |
543 |
◊ |
A |
-y+1,x-y,z+1/3 |
2_655 |
8 |
4 |
14867 |
55.7 |
-1.8 |
0.172 |
0 |
0 |
0 |
0.000 |
50 |
61 |
|
[C8E]B:1340 |
6 |
1 |
472 |
◊ |
[C8E]A:1345 |
x,y,z |
1_555 |
5 |
1 |
369 |
54.7 |
3.6 |
0.009 |
0 |
0 |
0 |
0.000 |
51 |
62 |
|
[ZN]B:1349 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
14910 |
52.9 |
-36.5 |
0.000 |
0 |
0 |
0 |
0.119 |
63 |
|
[ZN]A:1349 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
14867 |
51.7 |
-38.6 |
0.000 |
0 |
0 |
0 |
0.119 |
Average: |
52.3 |
-37.6 |
0.000 |
0 |
0 |
0 |
0.119 |
52 |
64 |
|
B |
7 |
3 |
14910 |
◊ |
[C8E]A:1348 |
-y,x-y,z+1/3 |
2_555 |
6 |
1 |
406 |
48.8 |
1.4 |
0.162 |
0 |
0 |
0 |
0.000 |
53 |
65 |
|
A |
5 |
3 |
14867 |
◊ |
[C8E]B:1341 |
-y+1,x-y,z+1/3 |
2_655 |
5 |
1 |
404 |
44.0 |
0.6 |
0.105 |
0 |
0 |
0 |
0.000 |
54 |
66 |
|
[PEF]A:1341 |
6 |
1 |
616 |
◊ |
A |
-y+1,x-y,z+1/3 |
2_655 |
4 |
1 |
14867 |
40.6 |
-1.1 |
0.518 |
0 |
0 |
0 |
0.000 |
55 |
67 |
|
[PEF]B:1342 |
7 |
1 |
697 |
◊ |
B |
-y,x-y,z+1/3 |
2_555 |
4 |
1 |
14910 |
39.1 |
-1.1 |
0.482 |
0 |
0 |
0 |
0.000 |
56 |
68 |
|
A |
4 |
2 |
14867 |
f |
[C8E]A:1344 |
-y+1,x-y,z+1/3 |
2_655 |
1 |
1 |
481 |
35.9 |
0.6 |
0.522 |
0 |
0 |
0 |
0.000 |
69 |
|
B |
2 |
2 |
14910 |
f |
[C8E]B:1345 |
-y,x-y,z+1/3 |
2_555 |
1 |
1 |
462 |
25.5 |
0.4 |
0.380 |
0 |
0 |
0 |
0.000 |
Average: |
30.7 |
0.5 |
0.451 |
0 |
0 |
0 |
0.000 |
57 |
70 |
|
[NAG]B:1337 |
4 |
1 |
355 |
f |
[ACE]B:0 |
x,y,z |
1_555 |
3 |
1 |
171 |
35.5 |
1.1 |
0.530 |
0 |
0 |
0 |
0.000 |
58 |
71 |
|
[C8E]A:1343 |
2 |
1 |
531 |
◊ |
[LDA]A:1342 |
x,y,z |
1_555 |
3 |
1 |
516 |
34.8 |
1.8 |
0.473 |
0 |
0 |
0 |
0.000 |
59 |
72 |
|
[PLM]B:1333 |
4 |
1 |
535 |
◊ |
[C8E]A:1348 |
-y,x-y,z+1/3 |
2_555 |
6 |
1 |
406 |
33.6 |
2.2 |
0.096 |
0 |
0 |
0 |
0.000 |
60 |
73 |
|
[PLM]A:1333 |
4 |
1 |
542 |
◊ |
[C8E]B:1341 |
-y+1,x-y,z+1/3 |
2_655 |
5 |
1 |
404 |
33.1 |
2.1 |
0.101 |
0 |
0 |
0 |
0.000 |
61 |
74 |
|
[NAG]A:1336 |
2 |
1 |
356 |
f |
A |
x,y,z |
1_555 |
4 |
2 |
14867 |
31.9 |
0.7 |
0.486 |
1 |
0 |
0 |
0.000 |
62 |
75 |
|
[C8E]A:1347 |
7 |
1 |
537 |
◊ |
[LDA]B:1348 |
x,y,z |
1_555 |
3 |
1 |
493 |
31.4 |
0.2 |
0.236 |
0 |
0 |
0 |
0.000 |
63 |
76 |
|
[C8E]B:1347 |
3 |
1 |
553 |
f |
[PLM]B:1333 |
x,y,z |
1_555 |
3 |
1 |
535 |
30.1 |
0.6 |
0.273 |
0 |
0 |
0 |
0.000 |
77 |
|
[C8E]A:1346 |
3 |
1 |
550 |
f |
[PLM]A:1333 |
x,y,z |
1_555 |
4 |
1 |
542 |
26.3 |
0.5 |
0.278 |
0 |
0 |
0 |
0.000 |
Average: |
28.2 |
0.5 |
0.276 |
0 |
0 |
0 |
0.000 |
64 |
78 |
|
[NAG]A:1338 |
2 |
1 |
351 |
f |
[ACE]A:0 |
x,y,z |
1_555 |
3 |
1 |
171 |
28.8 |
0.6 |
0.520 |
0 |
0 |
0 |
0.000 |
65 |
79 |
|
[NAG]B:1336 |
5 |
1 |
363 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
14910 |
27.4 |
0.7 |
0.361 |
0 |
0 |
0 |
0.000 |
66 |
80 |
|
[LDA]B:1343 |
2 |
1 |
504 |
f |
A |
x,y,z |
1_555 |
7 |
1 |
14867 |
20.5 |
-0.7 |
0.285 |
0 |
0 |
0 |
0.002 |
67 |
81 |
|
[C8E]B:1344 |
1 |
1 |
464 |
◊ |
[LDA]B:1343 |
x,y,z |
1_555 |
1 |
1 |
504 |
18.2 |
0.4 |
0.390 |
0 |
0 |
0 |
0.000 |
68 |
82 |
|
[C8E]A:1347 |
3 |
1 |
537 |
f |
[C8E]B:1346 |
x,y,z |
1_555 |
2 |
1 |
370 |
13.3 |
0.5 |
0.061 |
0 |
0 |
0 |
0.000 |
69 |
83 |
|
[LDA]A:1342 |
1 |
1 |
516 |
f |
B |
x,y,z |
1_555 |
4 |
1 |
14910 |
12.7 |
-0.4 |
0.402 |
0 |
0 |
0 |
0.001 |
70 |
84 |
|
[C8E]A:1345 |
2 |
1 |
369 |
f |
[LDA]B:1343 |
x,y,z |
1_555 |
1 |
1 |
504 |
12.2 |
0.2 |
0.052 |
0 |
0 |
0 |
0.000 |
71 |
85 |
|
[C8E]A:1346 |
1 |
1 |
550 |
◊ |
[C8E]B:1341 |
-y+1,x-y,z+1/3 |
2_655 |
1 |
1 |
404 |
12.0 |
0.8 |
0.289 |
0 |
0 |
0 |
0.000 |
72 |
86 |
|
[PEF]B:1342 |
1 |
1 |
697 |
◊ |
[C8E]B:1346 |
x,y,z |
1_555 |
2 |
1 |
370 |
11.4 |
0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
73 |
87 |
|
B |
3 |
1 |
14910 |
◊ |
A |
-y,x-y,z+1/3 |
2_555 |
2 |
1 |
14867 |
10.2 |
-0.0 |
0.626 |
0 |
0 |
0 |
0.000 |
88 |
|
A |
1 |
1 |
14867 |
◊ |
B |
-y+1,x-y,z+1/3 |
2_655 |
2 |
1 |
14910 |
4.0 |
-0.0 |
0.729 |
0 |
0 |
0 |
0.000 |
Average: |
7.1 |
-0.0 |
0.678 |
0 |
0 |
0 |
0.000 |
74 |
89 |
|
[C8E]B:1347 |
1 |
1 |
553 |
◊ |
[C8E]A:1348 |
-y,x-y,z+1/3 |
2_555 |
1 |
1 |
406 |
8.3 |
0.6 |
0.289 |
0 |
0 |
0 |
0.000 |
75 |
90 |
|
[C8E]B:1344 |
1 |
1 |
464 |
f |
[LDA]B:1348 |
x,y,z |
1_555 |
2 |
1 |
493 |
6.6 |
0.2 |
0.428 |
0 |
0 |
0 |
0.000 |
76 |
91 |
|
[BMA]B:1339 |
1 |
1 |
294 |
◊ |
A |
-y+1,x-y,z+1/3 |
2_655 |
1 |
1 |
14867 |
6.0 |
-0.2 |
0.256 |
0 |
0 |
0 |
0.000 |
92 |
|
[BMA]A:1340 |
1 |
1 |
293 |
◊ |
B |
-y,x-y,z+1/3 |
2_555 |
1 |
1 |
14910 |
5.0 |
-0.2 |
0.265 |
0 |
0 |
0 |
0.000 |
Average: |
5.5 |
-0.2 |
0.260 |
0 |
0 |
0 |
0.000 |
77 |
93 |
|
[C8E]B:1340 |
1 |
1 |
472 |
f |
[LDA]A:1342 |
x,y,z |
1_555 |
1 |
1 |
516 |
3.4 |
0.1 |
0.346 |
0 |
0 |
0 |
0.000 |
78 |
94 |
|
[ZN]B:1349 |
1 |
1 |
98 |
◊ |
B |
-y,x-y,z-2/3 |
2_554 |
1 |
1 |
14910 |
1.0 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
|