## |
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 |
|
F |
21 |
6 |
878 |
◊ |
E |
x,y,z |
1_555 |
22 |
6 |
887 |
164.3 |
-2.6 |
0.569 |
9 |
0 |
0 |
0.277 |
2 |
|
B |
22 |
6 |
895 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
893 |
155.2 |
-2.5 |
0.563 |
7 |
0 |
0 |
0.277 |
3 |
|
D |
21 |
6 |
894 |
◊ |
C |
x,y,z |
1_555 |
21 |
6 |
885 |
153.8 |
-2.3 |
0.595 |
7 |
0 |
0 |
0.277 |
Average: |
157.8 |
-2.5 |
0.576 |
8 |
0 |
0 |
0.277 |
2 |
4 |
|
B |
19 |
4 |
895 |
◊ |
B |
-x+1,y,-z |
3_655 |
19 |
4 |
895 |
130.9 |
-2.4 |
0.694 |
0 |
0 |
0 |
0.000 |
5 |
|
E |
19 |
4 |
887 |
◊ |
C |
x,y,z |
1_555 |
19 |
4 |
885 |
125.4 |
-2.2 |
0.734 |
0 |
0 |
0 |
0.000 |
Average: |
128.1 |
-2.3 |
0.714 |
0 |
0 |
0 |
0.000 |
3 |
6 |
|
E |
18 |
5 |
887 |
◊ |
E |
-x,-y,z |
2_555 |
18 |
5 |
887 |
127.9 |
-1.2 |
0.824 |
3 |
0 |
0 |
0.000 |
4 |
7 |
|
D |
19 |
4 |
894 |
◊ |
A |
x,y,z |
1_555 |
18 |
4 |
893 |
123.3 |
-2.0 |
0.744 |
1 |
0 |
0 |
0.000 |
5 |
8 |
|
A |
8 |
2 |
893 |
◊ |
A |
-x+1,-y+1,z |
2_665 |
8 |
2 |
893 |
94.4 |
-2.0 |
0.410 |
0 |
0 |
0 |
0.000 |
6 |
9 |
|
E |
9 |
2 |
887 |
◊ |
F |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
8 |
2 |
878 |
79.6 |
-1.6 |
0.448 |
0 |
0 |
0 |
0.000 |
7 |
10 |
|
[COI]C:0 |
7 |
1 |
277 |
cf |
C |
x,y,z |
1_555 |
12 |
4 |
885 |
75.5 |
1.8 |
0.183 |
1 |
0 |
0 |
0.000 |
11 |
|
[COI]B:0 |
6 |
1 |
277 |
cf |
B |
x,y,z |
1_555 |
12 |
4 |
895 |
74.1 |
1.7 |
0.247 |
1 |
0 |
0 |
0.000 |
Average: |
74.8 |
1.7 |
0.215 |
1 |
0 |
0 |
0.000 |
8 |
12 |
|
F |
8 |
2 |
878 |
◊ |
D |
-x+1/2,y-1/2,-z+1/2 |
7_545 |
11 |
4 |
894 |
74.1 |
-1.0 |
0.665 |
0 |
0 |
0 |
0.000 |
9 |
13 |
|
[COI]F:0 |
7 |
1 |
288 |
cf |
F |
x,y,z |
1_555 |
17 |
5 |
878 |
69.2 |
1.2 |
0.182 |
0 |
0 |
0 |
0.000 |
14 |
|
[COI]A:0 |
8 |
1 |
279 |
cf |
A |
x,y,z |
1_555 |
12 |
4 |
893 |
56.9 |
1.0 |
0.086 |
0 |
0 |
0 |
0.000 |
Average: |
63.0 |
1.1 |
0.134 |
0 |
0 |
0 |
0.000 |
10 |
15 |
|
E |
13 |
3 |
887 |
◊ |
D |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
10 |
4 |
894 |
69.1 |
-1.3 |
0.581 |
0 |
0 |
0 |
0.000 |
11 |
16 |
|
[COI]E:0 |
7 |
1 |
281 |
cf |
E |
x,y,z |
1_555 |
12 |
4 |
887 |
65.7 |
1.4 |
0.145 |
0 |
0 |
0 |
0.000 |
12 |
17 |
|
[COI]D:0 |
6 |
1 |
281 |
cf |
D |
x,y,z |
1_555 |
15 |
4 |
894 |
64.6 |
1.5 |
0.309 |
0 |
0 |
0 |
0.000 |
13 |
18 |
|
[COI]C:0 |
5 |
1 |
277 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
895 |
54.1 |
1.1 |
0.230 |
0 |
0 |
0 |
0.000 |
19 |
|
[COI]B:0 |
5 |
1 |
277 |
◊ |
C |
x,y,z |
1_555 |
12 |
3 |
885 |
53.5 |
1.1 |
0.167 |
0 |
0 |
0 |
0.000 |
Average: |
53.8 |
1.1 |
0.199 |
0 |
0 |
0 |
0.000 |
14 |
20 |
|
[COI]A:0 |
5 |
1 |
279 |
◊ |
A |
-x+1,y,-z |
3_655 |
13 |
3 |
893 |
48.4 |
0.6 |
0.230 |
0 |
0 |
0 |
0.000 |
21 |
|
[COI]F:0 |
6 |
1 |
288 |
◊ |
D |
x,y,z |
1_555 |
14 |
4 |
894 |
45.4 |
0.6 |
0.107 |
0 |
0 |
0 |
0.000 |
Average: |
46.9 |
0.6 |
0.169 |
0 |
0 |
0 |
0.000 |
15 |
22 |
|
E |
7 |
2 |
887 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
894 |
46.9 |
-0.6 |
0.651 |
0 |
0 |
0 |
0.000 |
23 |
|
F |
9 |
3 |
878 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
885 |
41.7 |
-0.4 |
0.688 |
1 |
0 |
0 |
0.000 |
24 |
|
B |
6 |
2 |
895 |
◊ |
A |
-x+1,y,-z |
3_655 |
8 |
3 |
893 |
41.1 |
-0.6 |
0.661 |
0 |
0 |
0 |
0.000 |
Average: |
43.2 |
-0.5 |
0.667 |
0 |
0 |
0 |
0.000 |
16 |
25 |
|
[COI]D:0 |
6 |
1 |
281 |
◊ |
F |
x,y,z |
1_555 |
13 |
3 |
878 |
45.2 |
0.7 |
0.093 |
0 |
0 |
0 |
0.000 |
17 |
26 |
|
D |
7 |
2 |
894 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
895 |
44.8 |
-0.7 |
0.561 |
1 |
0 |
0 |
0.000 |
27 |
|
C |
6 |
3 |
885 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
893 |
44.7 |
-0.7 |
0.559 |
1 |
0 |
0 |
0.000 |
Average: |
44.7 |
-0.7 |
0.560 |
1 |
0 |
0 |
0.000 |
18 |
28 |
|
[COI]E:0 |
3 |
1 |
281 |
◊ |
D |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
7 |
2 |
894 |
43.5 |
1.1 |
0.432 |
0 |
0 |
0 |
0.000 |
19 |
29 |
|
C |
4 |
2 |
885 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
895 |
40.2 |
-1.3 |
0.334 |
0 |
0 |
0 |
0.000 |
20 |
30 |
|
B |
5 |
4 |
895 |
◊ |
B |
-x+1,-y,z |
2_655 |
5 |
4 |
895 |
39.9 |
0.4 |
0.843 |
0 |
0 |
0 |
0.000 |
21 |
31 |
|
[COI]F:0 |
7 |
1 |
288 |
◊ |
[COI]E:0 |
x,y,z |
1_555 |
7 |
1 |
281 |
37.1 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
22 |
32 |
|
[COI]B:0 |
4 |
1 |
277 |
◊ |
A |
-x+1,y,-z |
3_655 |
5 |
1 |
893 |
35.9 |
0.5 |
0.103 |
0 |
0 |
0 |
0.000 |
33 |
|
[COI]C:0 |
4 |
1 |
277 |
◊ |
F |
x,y,z |
1_555 |
5 |
1 |
878 |
34.6 |
0.5 |
0.176 |
0 |
0 |
0 |
0.000 |
Average: |
35.3 |
0.5 |
0.140 |
0 |
0 |
0 |
0.000 |
23 |
34 |
|
[CU]C:11 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
885 |
35.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.592 |
35 |
|
[CU]F:11 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
3 |
2 |
878 |
35.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.592 |
36 |
|
[CU]B:11 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
895 |
34.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.592 |
37 |
|
[CU]A:11 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
893 |
34.1 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.592 |
38 |
|
[CU]D:11 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
3 |
2 |
894 |
33.9 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.592 |
39 |
|
[CU]E:11 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
4 |
2 |
887 |
32.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.592 |
Average: |
34.4 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.592 |
24 |
40 |
|
[COI]F:0 |
7 |
1 |
288 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
887 |
34.7 |
0.7 |
0.738 |
0 |
0 |
0 |
0.000 |
41 |
|
[COI]A:0 |
6 |
1 |
279 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
895 |
32.4 |
0.7 |
0.074 |
0 |
0 |
0 |
0.000 |
Average: |
33.5 |
0.7 |
0.406 |
0 |
0 |
0 |
0.000 |
25 |
42 |
|
[COI]B:0 |
5 |
1 |
277 |
◊ |
[COI]A:0 |
x,y,z |
1_555 |
6 |
1 |
279 |
34.0 |
1.5 |
0.031 |
0 |
0 |
0 |
0.000 |
26 |
43 |
|
[COI]D:0 |
5 |
1 |
281 |
◊ |
[COI]C:0 |
x,y,z |
1_555 |
6 |
1 |
277 |
29.9 |
1.4 |
1.000 |
0 |
0 |
0 |
0.000 |
27 |
44 |
|
[COI]E:0 |
5 |
1 |
281 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
878 |
29.6 |
0.7 |
0.066 |
0 |
0 |
0 |
0.000 |
28 |
45 |
|
[COI]D:0 |
5 |
1 |
281 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
895 |
29.4 |
-0.2 |
0.578 |
0 |
0 |
0 |
0.000 |
29 |
46 |
|
[COI]E:0 |
3 |
1 |
281 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
894 |
27.8 |
-0.2 |
0.606 |
0 |
0 |
0 |
0.000 |
30 |
47 |
|
[COI]A:0 |
4 |
1 |
279 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
885 |
26.7 |
-0.2 |
0.642 |
0 |
0 |
0 |
0.000 |
31 |
48 |
|
[COI]F:0 |
3 |
1 |
288 |
◊ |
[COI]D:0 |
x,y,z |
1_555 |
3 |
1 |
281 |
23.9 |
1.6 |
0.147 |
0 |
0 |
0 |
0.000 |
32 |
49 |
|
[COI]D:0 |
5 |
1 |
281 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
885 |
23.5 |
0.4 |
0.065 |
0 |
0 |
0 |
0.000 |
33 |
50 |
|
[CU]F:11 |
1 |
1 |
125 |
f |
[COI]F:0 |
x,y,z |
1_555 |
3 |
1 |
288 |
23.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.083 |
51 |
|
[CU]A:11 |
1 |
1 |
125 |
f |
[COI]A:0 |
x,y,z |
1_555 |
2 |
1 |
279 |
22.3 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.083 |
52 |
|
[CU]D:11 |
1 |
1 |
125 |
f |
[COI]D:0 |
x,y,z |
1_555 |
2 |
1 |
281 |
21.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.083 |
Average: |
22.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.083 |
34 |
53 |
|
[COI]C:0 |
5 |
1 |
277 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
894 |
22.8 |
0.5 |
0.743 |
0 |
0 |
0 |
0.000 |
54 |
|
[COI]B:0 |
5 |
1 |
277 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
893 |
21.6 |
0.4 |
0.767 |
0 |
0 |
0 |
0.000 |
Average: |
22.2 |
0.4 |
0.755 |
0 |
0 |
0 |
0.000 |
35 |
55 |
|
[COI]A:0 |
4 |
1 |
279 |
◊ |
[COI]A:0 |
-x+1,y,-z |
3_655 |
4 |
1 |
279 |
22.6 |
1.5 |
0.046 |
0 |
0 |
0 |
0.000 |
36 |
56 |
|
[CU]C:11 |
1 |
1 |
125 |
f |
[COI]C:0 |
x,y,z |
1_555 |
3 |
1 |
277 |
22.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.076 |
57 |
|
[CU]B:11 |
1 |
1 |
125 |
f |
[COI]B:0 |
x,y,z |
1_555 |
2 |
1 |
277 |
22.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.076 |
Average: |
22.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.076 |
37 |
58 |
|
[CU]E:11 |
1 |
1 |
125 |
f |
[COI]E:0 |
x,y,z |
1_555 |
2 |
1 |
281 |
22.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.067 |
38 |
59 |
|
E |
2 |
1 |
887 |
◊ |
[COI]F:0 |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
1 |
1 |
288 |
18.3 |
0.2 |
0.439 |
0 |
0 |
0 |
0.000 |
39 |
60 |
|
E |
2 |
2 |
887 |
◊ |
D |
-x+1/2,y-1/2,-z+1/2 |
7_545 |
5 |
2 |
894 |
18.2 |
0.2 |
0.786 |
0 |
0 |
0 |
0.000 |
40 |
61 |
|
[COI]E:0 |
2 |
1 |
281 |
◊ |
[COI]D:0 |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
2 |
1 |
281 |
18.2 |
1.2 |
0.309 |
0 |
0 |
0 |
0.000 |
41 |
62 |
|
[CU]E:11 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
878 |
17.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.177 |
63 |
|
[CU]B:11 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
893 |
16.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.177 |
64 |
|
[CU]C:11 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
894 |
16.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.177 |
65 |
|
[CU]F:11 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
887 |
16.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.177 |
66 |
|
[CU]A:11 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
895 |
15.1 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.177 |
67 |
|
[CU]D:11 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
885 |
14.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.177 |
Average: |
16.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.177 |
42 |
68 |
|
F |
1 |
1 |
878 |
◊ |
D |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
4 |
2 |
894 |
15.6 |
-0.1 |
0.680 |
0 |
0 |
0 |
0.000 |
43 |
69 |
|
[COI]A:0 |
1 |
1 |
279 |
◊ |
B |
-x+1,y,-z |
3_655 |
4 |
2 |
895 |
14.5 |
0.5 |
0.672 |
0 |
0 |
0 |
0.000 |
70 |
|
[COI]F:0 |
1 |
1 |
288 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
885 |
11.4 |
0.5 |
0.700 |
0 |
0 |
0 |
0.000 |
Average: |
13.0 |
0.5 |
0.686 |
0 |
0 |
0 |
0.000 |
44 |
71 |
|
[COI]E:0 |
1 |
1 |
281 |
◊ |
F |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
2 |
1 |
878 |
11.4 |
0.1 |
0.458 |
0 |
0 |
0 |
0.000 |
45 |
72 |
|
[CU]E:11 |
1 |
1 |
125 |
◊ |
[COI]F:0 |
x,y,z |
1_555 |
4 |
1 |
288 |
10.2 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.029 |
73 |
|
[CU]B:11 |
1 |
1 |
125 |
◊ |
[COI]A:0 |
x,y,z |
1_555 |
3 |
1 |
279 |
8.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.029 |
74 |
|
[CU]C:11 |
1 |
1 |
125 |
◊ |
[COI]D:0 |
x,y,z |
1_555 |
2 |
1 |
281 |
7.3 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.029 |
Average: |
8.7 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.029 |
46 |
75 |
|
[COI]C:0 |
2 |
1 |
277 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
887 |
10.0 |
0.0 |
0.757 |
0 |
0 |
0 |
0.000 |
76 |
|
[COI]B:0 |
1 |
1 |
277 |
◊ |
B |
-x+1,y,-z |
3_655 |
2 |
1 |
895 |
7.9 |
-0.0 |
0.691 |
0 |
0 |
0 |
0.000 |
Average: |
8.9 |
-0.0 |
0.724 |
0 |
0 |
0 |
0.000 |
47 |
77 |
|
E |
2 |
1 |
887 |
◊ |
[COI]D:0 |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
1 |
1 |
281 |
9.5 |
0.1 |
0.473 |
0 |
0 |
0 |
0.000 |
48 |
78 |
|
[COI]A:0 |
1 |
1 |
279 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
894 |
9.4 |
0.0 |
0.776 |
0 |
0 |
0 |
0.000 |
49 |
79 |
|
[COI]E:0 |
1 |
1 |
281 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
885 |
9.2 |
0.0 |
0.765 |
0 |
0 |
0 |
0.000 |
50 |
80 |
|
[CU]D:11 |
1 |
1 |
125 |
◊ |
[COI]F:0 |
x,y,z |
1_555 |
1 |
1 |
288 |
9.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
81 |
|
[CU]A:11 |
1 |
1 |
125 |
◊ |
[COI]A:0 |
-x+1,y,-z |
3_655 |
1 |
1 |
279 |
7.9 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
8.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
51 |
82 |
|
[COI]D:0 |
2 |
1 |
281 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
893 |
8.9 |
0.0 |
0.779 |
0 |
0 |
0 |
0.000 |
52 |
83 |
|
F |
2 |
1 |
878 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
895 |
7.7 |
-0.1 |
0.590 |
0 |
0 |
0 |
0.000 |
53 |
84 |
|
[CU]E:11 |
1 |
1 |
125 |
◊ |
D |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
2 |
1 |
894 |
7.5 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
54 |
85 |
|
C |
2 |
1 |
885 |
◊ |
A |
-x+1,y,-z |
3_655 |
2 |
1 |
893 |
7.1 |
-0.1 |
0.609 |
0 |
0 |
0 |
0.000 |
55 |
86 |
|
D |
2 |
1 |
894 |
◊ |
A |
-x+1,-y+1,z |
2_665 |
1 |
1 |
893 |
6.8 |
-0.0 |
0.660 |
0 |
0 |
0 |
0.000 |
56 |
87 |
|
[CU]D:11 |
1 |
1 |
125 |
◊ |
[COI]C:0 |
x,y,z |
1_555 |
2 |
1 |
277 |
5.8 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.015 |
88 |
|
[CU]A:11 |
1 |
1 |
125 |
◊ |
[COI]B:0 |
x,y,z |
1_555 |
2 |
1 |
277 |
4.7 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.015 |
Average: |
5.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.015 |
57 |
89 |
|
[CU]F:11 |
1 |
1 |
125 |
◊ |
[CU]E:11 |
x,y,z |
1_555 |
1 |
1 |
125 |
4.8 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.040 |
58 |
90 |
|
[CU]F:11 |
1 |
1 |
125 |
◊ |
[COI]E:0 |
x,y,z |
1_555 |
1 |
1 |
281 |
4.4 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.011 |
59 |
91 |
|
[CU]B:11 |
1 |
1 |
125 |
◊ |
[CU]A:11 |
x,y,z |
1_555 |
1 |
1 |
125 |
4.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.034 |
60 |
92 |
|
[COI]C:0 |
1 |
1 |
277 |
◊ |
[COI]B:0 |
x,y,z |
1_555 |
1 |
1 |
277 |
3.9 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
61 |
93 |
|
[CU]D:11 |
1 |
1 |
125 |
◊ |
[CU]C:11 |
x,y,z |
1_555 |
1 |
1 |
125 |
3.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.029 |
62 |
94 |
|
C |
1 |
1 |
885 |
◊ |
F |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
1 |
1 |
878 |
3.1 |
-0.1 |
0.514 |
0 |
0 |
0 |
0.000 |
63 |
95 |
|
[CU]B:11 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
894 |
2.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
96 |
|
[CU]C:11 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
893 |
2.1 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
97 |
|
[CU]D:11 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
887 |
0.5 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
1.7 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
98 |
|
[CU]F:11 |
1 |
1 |
125 |
◊ |
[COI]D:0 |
x,y,z |
1_555 |
1 |
1 |
281 |
2.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
65 |
99 |
|
[COI]F:0 |
1 |
1 |
288 |
◊ |
D |
x-1/2,-y+1/2,-z+1/2 |
8_455 |
2 |
1 |
894 |
1.8 |
-0.0 |
0.809 |
0 |
0 |
0 |
0.000 |
66 |
100 |
|
[COI]F:0 |
1 |
1 |
288 |
◊ |
[COI]C:0 |
x,y,z |
1_555 |
1 |
1 |
277 |
1.4 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
67 |
101 |
|
[CU]C:11 |
1 |
1 |
125 |
◊ |
[COI]B:0 |
x,y,z |
1_555 |
1 |
1 |
277 |
1.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
102 |
|
[CU]B:11 |
1 |
1 |
125 |
◊ |
[COI]C:0 |
x,y,z |
1_555 |
1 |
1 |
277 |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
103 |
|
[COI]B:0 |
1 |
1 |
277 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
894 |
1.0 |
0.0 |
0.856 |
0 |
0 |
0 |
0.000 |
104 |
|
[COI]C:0 |
1 |
1 |
277 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
893 |
1.0 |
0.0 |
0.856 |
0 |
0 |
0 |
0.000 |
Average: |
1.0 |
0.0 |
0.856 |
0 |
0 |
0 |
0.000 |
69 |
105 |
|
[COI]D:0 |
1 |
1 |
281 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
887 |
0.5 |
0.0 |
0.813 |
0 |
0 |
0 |
0.000 |
|