## |
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 |
|
J |
34 |
10 |
1813 |
◊ |
J |
x,-y,-z+1/2 |
6_555 |
34 |
10 |
1813 |
350.0 |
-5.5 |
0.557 |
0 |
0 |
0 |
0.118 |
2 |
2 |
|
A |
35 |
9 |
1837 |
◊ |
A |
-x,y,-z |
5_555 |
35 |
9 |
1837 |
320.0 |
-7.2 |
0.417 |
0 |
0 |
0 |
0.090 |
3 |
3 |
|
J |
28 |
10 |
1813 |
◊ |
I |
x,y,z |
1_555 |
23 |
9 |
1722 |
244.2 |
-3.7 |
0.546 |
1 |
0 |
0 |
0.168 |
4 |
|
E |
22 |
8 |
1721 |
◊ |
A |
x,y,z |
1_555 |
22 |
8 |
1837 |
206.0 |
-4.5 |
0.405 |
0 |
0 |
0 |
0.168 |
Average: |
225.1 |
-4.1 |
0.476 |
1 |
0 |
0 |
0.168 |
4 |
5 |
|
H |
23 |
6 |
1929 |
◊ |
F |
x,y,z |
1_555 |
30 |
8 |
1856 |
240.1 |
-3.8 |
0.621 |
3 |
0 |
0 |
0.117 |
6 |
|
C |
28 |
8 |
1878 |
◊ |
B |
x,y,z |
1_555 |
24 |
7 |
1784 |
235.8 |
-3.3 |
0.658 |
3 |
0 |
0 |
0.117 |
7 |
|
D |
27 |
8 |
1880 |
◊ |
C |
x,y,z |
1_555 |
24 |
7 |
1878 |
235.0 |
-3.8 |
0.560 |
2 |
0 |
0 |
0.117 |
8 |
|
D |
24 |
7 |
1880 |
◊ |
B |
x,y,z |
1_555 |
29 |
8 |
1784 |
234.7 |
-3.4 |
0.653 |
4 |
0 |
0 |
0.117 |
9 |
|
G |
28 |
8 |
1776 |
◊ |
F |
x,y,z |
1_555 |
22 |
6 |
1856 |
223.4 |
-3.8 |
0.568 |
3 |
0 |
0 |
0.117 |
Average: |
233.8 |
-3.6 |
0.612 |
3 |
0 |
0 |
0.117 |
5 |
10 |
|
H |
29 |
8 |
1929 |
◊ |
G |
x,y,z |
1_555 |
24 |
6 |
1776 |
239.7 |
-4.0 |
0.573 |
2 |
0 |
0 |
0.023 |
6 |
11 |
|
F |
26 |
9 |
1856 |
◊ |
A |
x,y,z |
1_555 |
22 |
5 |
1837 |
233.5 |
-2.7 |
0.677 |
3 |
0 |
0 |
0.188 |
12 |
|
J |
20 |
6 |
1813 |
◊ |
G |
x,y,z |
1_555 |
25 |
10 |
1776 |
223.0 |
-1.6 |
0.727 |
2 |
0 |
0 |
0.188 |
13 |
|
E |
22 |
5 |
1721 |
◊ |
B |
x,y,z |
1_555 |
23 |
9 |
1784 |
221.5 |
-2.4 |
0.687 |
3 |
0 |
0 |
0.188 |
14 |
|
I |
21 |
5 |
1722 |
◊ |
D |
x,y,z |
1_555 |
21 |
8 |
1880 |
206.4 |
-2.4 |
0.631 |
2 |
0 |
0 |
0.188 |
15 |
|
K |
20 |
5 |
1726 |
◊ |
C |
x,y,z |
1_555 |
21 |
8 |
1878 |
200.6 |
-1.9 |
0.641 |
2 |
0 |
0 |
0.188 |
Average: |
217.0 |
-2.2 |
0.672 |
2 |
0 |
0 |
0.188 |
7 |
16 |
|
H |
25 |
6 |
1929 |
◊ |
D |
x,y,z |
1_555 |
24 |
5 |
1880 |
228.8 |
-4.0 |
0.524 |
1 |
0 |
0 |
0.117 |
17 |
|
F |
20 |
5 |
1856 |
◊ |
C |
x,y,z |
1_555 |
21 |
5 |
1878 |
166.6 |
-3.5 |
0.497 |
0 |
0 |
0 |
0.117 |
18 |
|
G |
18 |
5 |
1776 |
◊ |
B |
x,y,z |
1_555 |
20 |
5 |
1784 |
160.8 |
-3.3 |
0.485 |
0 |
0 |
0 |
0.117 |
Average: |
185.4 |
-3.6 |
0.502 |
0 |
0 |
0 |
0.117 |
8 |
19 |
|
E |
29 |
9 |
1721 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
28 |
9 |
1721 |
226.5 |
-2.4 |
0.694 |
0 |
0 |
0 |
0.173 |
20 |
|
I |
24 |
9 |
1722 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
26 |
10 |
1726 |
219.9 |
-2.9 |
0.617 |
0 |
0 |
0 |
0.173 |
Average: |
223.2 |
-2.7 |
0.656 |
0 |
0 |
0 |
0.173 |
9 |
21 |
|
L |
19 |
7 |
1821 |
◊ |
K |
x,y,z |
1_555 |
24 |
9 |
1726 |
215.1 |
-4.5 |
0.393 |
0 |
0 |
0 |
0.035 |
10 |
22 |
|
L |
20 |
7 |
1821 |
◊ |
L |
-y+1,-x+1,-z+1/4 |
8_665 |
20 |
7 |
1821 |
212.2 |
-2.0 |
0.687 |
0 |
2 |
0 |
0.009 |
11 |
23 |
|
L |
30 |
7 |
1821 |
◊ |
D |
x,y,z |
1_555 |
21 |
5 |
1880 |
201.8 |
-2.5 |
0.677 |
2 |
0 |
0 |
0.026 |
12 |
24 |
|
L |
21 |
5 |
1821 |
◊ |
H |
x,y,z |
1_555 |
22 |
9 |
1929 |
198.7 |
-2.6 |
0.635 |
3 |
0 |
0 |
0.030 |
13 |
25 |
|
K |
20 |
5 |
1726 |
◊ |
F |
x,y,z |
1_555 |
15 |
4 |
1856 |
155.7 |
-2.6 |
0.519 |
1 |
0 |
0 |
0.192 |
26 |
|
C |
16 |
5 |
1878 |
◊ |
A |
x,y,z |
1_555 |
18 |
4 |
1837 |
152.2 |
-2.9 |
0.499 |
1 |
0 |
0 |
0.192 |
27 |
|
J |
19 |
4 |
1813 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
1784 |
150.7 |
-2.9 |
0.508 |
1 |
0 |
0 |
0.192 |
28 |
|
I |
20 |
5 |
1722 |
◊ |
H |
x,y,z |
1_555 |
15 |
5 |
1929 |
143.8 |
-2.9 |
0.496 |
1 |
0 |
0 |
0.192 |
29 |
|
G |
18 |
5 |
1776 |
◊ |
E |
x,y,z |
1_555 |
19 |
4 |
1721 |
139.8 |
-2.7 |
0.499 |
1 |
0 |
0 |
0.192 |
Average: |
148.5 |
-2.8 |
0.504 |
1 |
0 |
0 |
0.192 |
14 |
30 |
|
K |
11 |
4 |
1726 |
◊ |
H |
x,y,z |
1_555 |
9 |
5 |
1929 |
106.7 |
-2.7 |
0.293 |
0 |
0 |
0 |
0.034 |
31 |
|
I |
11 |
4 |
1722 |
◊ |
G |
x,y,z |
1_555 |
11 |
5 |
1776 |
97.0 |
-2.5 |
0.353 |
0 |
0 |
0 |
0.034 |
32 |
|
J |
8 |
3 |
1813 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
1880 |
80.8 |
-2.1 |
0.403 |
0 |
0 |
0 |
0.034 |
Average: |
94.8 |
-2.4 |
0.350 |
0 |
0 |
0 |
0.034 |
15 |
33 |
|
L |
12 |
4 |
1821 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
1878 |
95.9 |
-2.6 |
0.308 |
0 |
0 |
0 |
0.020 |
16 |
34 |
|
H |
7 |
3 |
1929 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
1878 |
87.4 |
-0.8 |
0.594 |
0 |
0 |
0 |
0.007 |
35 |
|
G |
7 |
3 |
1776 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
1880 |
82.9 |
-0.7 |
0.635 |
0 |
0 |
0 |
0.007 |
Average: |
85.1 |
-0.8 |
0.614 |
0 |
0 |
0 |
0.007 |
17 |
36 |
|
H |
10 |
2 |
1929 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
14 |
4 |
1726 |
84.4 |
-0.0 |
0.797 |
1 |
0 |
0 |
0.010 |
18 |
37 |
|
B |
9 |
3 |
1784 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
9 |
2 |
1721 |
84.3 |
0.2 |
0.822 |
0 |
1 |
0 |
0.000 |
19 |
38 |
|
F |
7 |
3 |
1856 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
1784 |
81.3 |
-0.7 |
0.638 |
0 |
0 |
0 |
0.003 |
20 |
39 |
|
F |
5 |
2 |
1856 |
◊ |
A |
-x,y,-z |
5_555 |
10 |
3 |
1837 |
77.0 |
1.0 |
0.873 |
1 |
0 |
0 |
0.000 |
40 |
|
J |
11 |
4 |
1813 |
◊ |
G |
x,-y,-z+1/2 |
6_555 |
8 |
2 |
1776 |
74.5 |
1.3 |
0.878 |
0 |
0 |
0 |
0.000 |
Average: |
75.7 |
1.1 |
0.875 |
1 |
0 |
0 |
0.000 |
21 |
41 |
|
F |
9 |
5 |
1856 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
1721 |
70.1 |
-1.7 |
0.463 |
0 |
0 |
0 |
0.012 |
42 |
|
B |
4 |
3 |
1784 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
1837 |
39.1 |
-0.8 |
0.429 |
0 |
0 |
0 |
0.012 |
Average: |
54.6 |
-1.3 |
0.446 |
0 |
0 |
0 |
0.012 |
22 |
43 |
|
L |
9 |
2 |
1821 |
◊ |
I |
x,-y+1,-z+1/2 |
6_565 |
11 |
3 |
1722 |
70.1 |
-0.8 |
0.683 |
0 |
0 |
0 |
0.006 |
23 |
44 |
|
[SO4]A:102 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
1837 |
67.7 |
-8.5 |
0.935 |
2 |
0 |
0 |
0.352 |
24 |
45 |
|
[SO4]A:103 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
1837 |
63.9 |
-8.4 |
0.876 |
1 |
0 |
0 |
0.333 |
25 |
46 |
|
[SO4]G:101 |
4 |
1 |
185 |
f |
J |
x,-y,-z+1/2 |
6_555 |
7 |
3 |
1813 |
62.8 |
-8.5 |
0.837 |
0 |
0 |
0 |
0.484 |
26 |
47 |
|
[SO4]G:102 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
1776 |
62.8 |
-6.6 |
0.967 |
1 |
0 |
0 |
0.296 |
27 |
48 |
|
[SO4]C:101 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
1878 |
59.0 |
-7.3 |
0.923 |
0 |
0 |
0 |
0.484 |
28 |
49 |
|
I |
7 |
3 |
1722 |
f |
[SO4]K:101 |
-y+1,x,z+1/4 |
3_655 |
5 |
1 |
185 |
52.5 |
-6.5 |
0.820 |
2 |
0 |
0 |
0.448 |
29 |
50 |
|
H |
8 |
3 |
1929 |
f |
[CL]K:102 |
-y+1,x,z+1/4 |
3_655 |
1 |
1 |
125 |
52.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.300 |
30 |
51 |
|
[SO4]K:101 |
5 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
1726 |
51.6 |
-5.8 |
0.873 |
1 |
0 |
0 |
0.379 |
31 |
52 |
|
I |
7 |
3 |
1722 |
◊ |
F |
-y+1,x,z+1/4 |
3_655 |
5 |
2 |
1856 |
51.4 |
0.5 |
0.819 |
0 |
0 |
0 |
0.000 |
53 |
|
G |
5 |
1 |
1776 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
5 |
2 |
1721 |
40.0 |
0.3 |
0.800 |
0 |
0 |
0 |
0.000 |
Average: |
45.7 |
0.4 |
0.810 |
0 |
0 |
0 |
0.000 |
32 |
54 |
|
[SO4]A:101 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
1856 |
50.2 |
-5.2 |
0.943 |
1 |
0 |
0 |
0.172 |
33 |
55 |
|
L |
6 |
2 |
1821 |
◊ |
K |
-x+1,y,-z |
5_655 |
4 |
1 |
1726 |
50.0 |
-0.2 |
0.709 |
0 |
0 |
0 |
0.000 |
34 |
56 |
|
C |
6 |
2 |
1878 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
6 |
2 |
1722 |
48.9 |
0.4 |
0.812 |
0 |
0 |
0 |
0.000 |
35 |
57 |
|
[SO4]G:102 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
5 |
1 |
1813 |
47.9 |
-5.8 |
0.852 |
0 |
0 |
0 |
0.244 |
36 |
58 |
|
[SO4]G:101 |
4 |
1 |
185 |
◊ |
B |
x,-y,-z+1/2 |
6_555 |
5 |
1 |
1784 |
46.2 |
-5.7 |
0.838 |
0 |
0 |
0 |
0.324 |
37 |
59 |
|
[SO4]E:101 |
5 |
1 |
184 |
f |
[SO4]E:101 |
-y,-x,-z+1/4 |
8_555 |
5 |
1 |
184 |
46.0 |
-9.8 |
0.993 |
0 |
0 |
0 |
0.299 |
38 |
60 |
|
[SO4]A:103 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
1878 |
44.9 |
-5.4 |
0.855 |
0 |
0 |
0 |
0.157 |
39 |
61 |
|
[SO4]A:101 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
1837 |
43.1 |
-4.9 |
0.866 |
0 |
0 |
0 |
0.151 |
40 |
62 |
|
[SO4]E:101 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
1721 |
41.8 |
-4.8 |
0.815 |
2 |
0 |
0 |
0.347 |
41 |
63 |
|
[SO4]C:101 |
4 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
1726 |
41.3 |
-4.5 |
0.889 |
1 |
0 |
0 |
0.329 |
42 |
64 |
|
[SO4]E:101 |
5 |
1 |
184 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
7 |
3 |
1721 |
40.5 |
-4.6 |
0.825 |
0 |
0 |
0 |
0.279 |
43 |
65 |
|
[SO4]A:102 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
1721 |
39.9 |
-3.4 |
0.967 |
1 |
0 |
0 |
0.146 |
44 |
66 |
|
[CL]K:102 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
7 |
3 |
1726 |
39.9 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.095 |
45 |
67 |
|
E |
2 |
1 |
1721 |
◊ |
A |
-y,-x,-z+1/4 |
8_555 |
5 |
4 |
1837 |
39.4 |
1.0 |
0.832 |
0 |
0 |
0 |
0.000 |
68 |
|
J |
4 |
3 |
1813 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
2 |
1 |
1726 |
23.2 |
0.8 |
0.817 |
0 |
0 |
0 |
0.000 |
Average: |
31.3 |
0.9 |
0.825 |
0 |
0 |
0 |
0.000 |
46 |
69 |
|
[CL]L:101 |
1 |
1 |
125 |
f |
D |
x,-y+1,-z+1/2 |
6_565 |
6 |
3 |
1880 |
39.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.110 |
47 |
70 |
|
[SO4]K:101 |
3 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
1856 |
38.4 |
-4.6 |
0.811 |
0 |
0 |
0 |
0.096 |
48 |
71 |
|
E |
6 |
4 |
1721 |
◊ |
A |
-x,y,-z |
5_555 |
2 |
1 |
1837 |
37.2 |
1.2 |
0.887 |
0 |
1 |
0 |
0.000 |
72 |
|
J |
2 |
1 |
1813 |
◊ |
I |
x,-y,-z+1/2 |
6_555 |
4 |
3 |
1722 |
26.5 |
0.9 |
0.812 |
0 |
0 |
0 |
0.000 |
Average: |
31.9 |
1.1 |
0.849 |
0 |
1 |
0 |
0.000 |
49 |
73 |
|
[SO4]A:103 |
4 |
1 |
184 |
◊ |
F |
-x,y,-z |
5_555 |
3 |
1 |
1856 |
35.9 |
-3.8 |
0.939 |
0 |
0 |
0 |
0.094 |
50 |
74 |
|
H |
5 |
2 |
1929 |
◊ |
[SO4]K:101 |
-y+1,x,z+1/4 |
3_655 |
4 |
1 |
185 |
33.9 |
-4.2 |
0.828 |
0 |
0 |
0 |
0.197 |
51 |
75 |
|
E |
2 |
2 |
1721 |
◊ |
A |
-y,x,z+1/4 |
3_555 |
3 |
1 |
1837 |
30.5 |
-0.4 |
0.529 |
0 |
0 |
0 |
0.000 |
76 |
|
K |
2 |
1 |
1726 |
◊ |
J |
-y,-x+1,-z+1/4 |
8_565 |
2 |
1 |
1813 |
18.6 |
-0.4 |
0.487 |
0 |
0 |
0 |
0.000 |
Average: |
24.6 |
-0.4 |
0.508 |
0 |
0 |
0 |
0.000 |
52 |
77 |
|
[CL]L:101 |
1 |
1 |
125 |
◊ |
I |
x,-y+1,-z+1/2 |
6_565 |
2 |
1 |
1722 |
30.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.077 |
53 |
78 |
|
[CL]L:101 |
1 |
1 |
125 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
1821 |
29.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.026 |
54 |
79 |
|
[SO4]E:101 |
4 |
1 |
184 |
◊ |
G |
-y,-x,-z+1/4 |
8_555 |
5 |
1 |
1776 |
29.4 |
-3.4 |
0.820 |
0 |
0 |
0 |
0.102 |
55 |
80 |
|
[SO4]E:101 |
3 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
1776 |
29.2 |
-3.2 |
0.805 |
0 |
0 |
0 |
0.098 |
56 |
81 |
|
I |
3 |
1 |
1722 |
◊ |
C |
-y+1,x,z+1/4 |
3_655 |
2 |
1 |
1878 |
28.9 |
1.4 |
0.926 |
0 |
1 |
0 |
0.007 |
82 |
|
E |
6 |
2 |
1721 |
◊ |
B |
-y,-x,-z+1/4 |
8_555 |
3 |
1 |
1784 |
25.9 |
-0.4 |
0.566 |
0 |
0 |
0 |
0.007 |
Average: |
27.4 |
0.5 |
0.746 |
0 |
1 |
0 |
0.007 |
57 |
83 |
|
[SO4]G:101 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
1776 |
28.4 |
-2.8 |
0.959 |
1 |
0 |
0 |
0.112 |
58 |
84 |
|
E |
4 |
2 |
1721 |
◊ |
[SO4]A:102 |
-y,x,z+1/4 |
3_555 |
4 |
1 |
185 |
28.1 |
-3.1 |
0.844 |
0 |
0 |
0 |
0.000 |
59 |
85 |
|
A |
3 |
1 |
1837 |
◊ |
A |
-y,-x,-z+1/4 |
8_555 |
3 |
1 |
1837 |
26.3 |
-0.0 |
0.716 |
0 |
0 |
0 |
0.000 |
60 |
86 |
|
I |
3 |
2 |
1722 |
◊ |
L |
-y+1,x,z+1/4 |
3_655 |
3 |
2 |
1821 |
24.4 |
0.7 |
0.786 |
0 |
0 |
0 |
0.000 |
61 |
87 |
|
[SO4]A:102 |
3 |
1 |
185 |
◊ |
E |
-x,y,-z |
5_555 |
3 |
1 |
1721 |
21.0 |
-2.2 |
0.916 |
0 |
0 |
0 |
0.000 |
62 |
88 |
|
[SO4]G:101 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
1784 |
18.2 |
-2.3 |
0.852 |
0 |
0 |
0 |
0.098 |
63 |
89 |
|
J |
2 |
1 |
1813 |
◊ |
L |
-y+1,x,z+1/4 |
3_655 |
3 |
1 |
1821 |
17.5 |
0.1 |
0.639 |
0 |
0 |
0 |
0.000 |
64 |
90 |
|
D |
2 |
1 |
1880 |
◊ |
[CL]K:102 |
-y+1,x,z+1/4 |
3_655 |
1 |
1 |
125 |
16.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.043 |
65 |
91 |
|
[SO4]G:101 |
2 |
1 |
185 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
2 |
1 |
1721 |
10.5 |
-1.4 |
0.729 |
0 |
0 |
0 |
0.000 |
66 |
92 |
|
B |
2 |
1 |
1784 |
◊ |
[SO4]A:101 |
-y,x,z+1/4 |
3_555 |
2 |
1 |
185 |
8.7 |
-0.7 |
0.920 |
0 |
0 |
0 |
0.000 |
67 |
93 |
|
[SO4]A:103 |
3 |
1 |
184 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
3 |
1 |
1722 |
8.4 |
-1.1 |
0.793 |
0 |
0 |
0 |
0.000 |
68 |
94 |
|
B |
1 |
1 |
1784 |
◊ |
B |
x,-y,-z+1/2 |
6_555 |
1 |
1 |
1784 |
8.3 |
0.2 |
0.821 |
0 |
0 |
0 |
0.000 |
69 |
95 |
|
A |
1 |
1 |
1837 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
2 |
1 |
1722 |
6.9 |
-0.2 |
0.527 |
0 |
0 |
0 |
0.000 |
70 |
96 |
|
J |
1 |
1 |
1813 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
1 |
1 |
1721 |
6.5 |
-0.0 |
0.622 |
0 |
0 |
0 |
0.000 |
71 |
97 |
|
L |
1 |
1 |
1821 |
◊ |
D |
-y+1,-x+1,-z+1/4 |
8_665 |
1 |
1 |
1880 |
6.4 |
0.1 |
0.644 |
0 |
0 |
0 |
0.000 |
72 |
98 |
|
[SO4]G:101 |
2 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
1813 |
5.1 |
-0.7 |
0.719 |
0 |
0 |
0 |
0.031 |
73 |
99 |
|
[SO4]A:103 |
2 |
1 |
184 |
◊ |
C |
-x,y,-z |
5_555 |
2 |
2 |
1878 |
4.6 |
-0.6 |
0.820 |
0 |
0 |
0 |
0.008 |
74 |
100 |
|
E |
1 |
1 |
1721 |
◊ |
[SO4]A:101 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
4.2 |
-0.4 |
0.900 |
0 |
0 |
0 |
0.000 |
75 |
101 |
|
D |
1 |
1 |
1880 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
1 |
1 |
1726 |
3.1 |
-0.1 |
0.570 |
0 |
0 |
0 |
0.000 |
76 |
102 |
|
D |
1 |
1 |
1880 |
◊ |
D |
x,-y+1,-z+1/2 |
6_565 |
1 |
1 |
1880 |
2.7 |
0.1 |
0.785 |
0 |
0 |
0 |
0.000 |
77 |
103 |
|
[SO4]A:103 |
1 |
1 |
184 |
◊ |
A |
-x,y,-z |
5_555 |
1 |
1 |
1837 |
2.3 |
-0.3 |
0.805 |
0 |
0 |
0 |
0.008 |
78 |
104 |
|
B |
1 |
1 |
1784 |
◊ |
[SO4]A:102 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
2.1 |
-0.2 |
0.874 |
0 |
0 |
0 |
0.000 |
|