| ## |
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 |
|
A |
32 |
9 |
1782 |
◊ |
A |
-x,y,-z |
5_555 |
32 |
9 |
1782 |
278.3 |
-5.9 |
0.403 |
0 |
0 |
0 |
0.127 |
2 |
|
J |
31 |
9 |
1797 |
◊ |
J |
x,-y,-z+1/2 |
6_555 |
31 |
9 |
1797 |
254.3 |
-5.8 |
0.385 |
0 |
0 |
0 |
0.127 |
| Average: |
266.3 |
-5.8 |
0.394 |
0 |
0 |
0 |
0.127 |
| 2 |
3 |
|
H |
30 |
8 |
1894 |
◊ |
G |
x,y,z |
1_555 |
25 |
7 |
1861 |
250.2 |
-4.1 |
0.591 |
2 |
0 |
0 |
0.367 |
4 |
|
H |
25 |
7 |
1894 |
◊ |
F |
x,y,z |
1_555 |
31 |
8 |
1860 |
247.7 |
-4.0 |
0.611 |
3 |
0 |
0 |
0.367 |
5 |
|
G |
30 |
8 |
1861 |
◊ |
F |
x,y,z |
1_555 |
24 |
6 |
1860 |
247.6 |
-3.8 |
0.625 |
2 |
0 |
0 |
0.367 |
6 |
|
D |
24 |
7 |
1874 |
◊ |
B |
x,y,z |
1_555 |
30 |
8 |
1836 |
237.4 |
-3.5 |
0.638 |
2 |
2 |
0 |
0.367 |
7 |
|
C |
30 |
8 |
1843 |
◊ |
B |
x,y,z |
1_555 |
24 |
7 |
1836 |
236.5 |
-3.4 |
0.635 |
2 |
1 |
0 |
0.367 |
8 |
|
D |
26 |
8 |
1874 |
◊ |
C |
x,y,z |
1_555 |
24 |
7 |
1843 |
226.5 |
-3.5 |
0.596 |
2 |
0 |
0 |
0.367 |
| Average: |
241.0 |
-3.7 |
0.616 |
2 |
1 |
0 |
0.367 |
| 3 |
9 |
|
I |
31 |
11 |
1680 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
29 |
11 |
1653 |
239.2 |
-0.8 |
0.809 |
2 |
0 |
0 |
0.062 |
10 |
|
E |
31 |
11 |
1718 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
31 |
11 |
1718 |
235.4 |
-1.2 |
0.819 |
2 |
0 |
0 |
0.062 |
| Average: |
237.3 |
-1.0 |
0.814 |
2 |
0 |
0 |
0.062 |
| 4 |
11 |
|
L |
24 |
6 |
1857 |
◊ |
H |
x,y,z |
1_555 |
23 |
9 |
1894 |
238.8 |
-2.7 |
0.603 |
2 |
0 |
0 |
0.000 |
| 5 |
12 |
|
J |
21 |
6 |
1797 |
◊ |
G |
x,y,z |
1_555 |
26 |
10 |
1861 |
236.8 |
-2.1 |
0.708 |
2 |
0 |
0 |
0.099 |
13 |
|
E |
24 |
5 |
1718 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
1836 |
226.5 |
-2.4 |
0.649 |
2 |
0 |
0 |
0.099 |
14 |
|
F |
24 |
10 |
1860 |
◊ |
A |
x,y,z |
1_555 |
21 |
6 |
1782 |
217.1 |
-2.1 |
0.703 |
2 |
0 |
0 |
0.099 |
15 |
|
K |
21 |
5 |
1653 |
◊ |
C |
x,y,z |
1_555 |
24 |
9 |
1843 |
215.4 |
-2.3 |
0.635 |
2 |
0 |
0 |
0.099 |
16 |
|
I |
21 |
5 |
1680 |
◊ |
D |
x,y,z |
1_555 |
21 |
8 |
1874 |
214.5 |
-2.4 |
0.616 |
2 |
0 |
0 |
0.099 |
| Average: |
222.1 |
-2.3 |
0.662 |
2 |
0 |
0 |
0.099 |
| 6 |
17 |
|
E |
27 |
10 |
1718 |
◊ |
A |
x,y,z |
1_555 |
24 |
8 |
1782 |
224.7 |
-2.6 |
0.603 |
0 |
0 |
0 |
0.090 |
18 |
|
J |
28 |
10 |
1797 |
◊ |
I |
x,y,z |
1_555 |
25 |
9 |
1680 |
216.5 |
-3.0 |
0.570 |
2 |
0 |
0 |
0.090 |
| Average: |
220.6 |
-2.8 |
0.587 |
1 |
0 |
0 |
0.090 |
| 7 |
19 |
|
L |
26 |
8 |
1857 |
◊ |
K |
x,y,z |
1_555 |
26 |
8 |
1653 |
221.0 |
-3.6 |
0.507 |
1 |
0 |
0 |
0.203 |
| 8 |
20 |
|
H |
24 |
6 |
1894 |
◊ |
D |
x,y,z |
1_555 |
25 |
5 |
1874 |
217.8 |
-3.9 |
0.536 |
1 |
0 |
0 |
0.106 |
21 |
|
G |
20 |
5 |
1861 |
◊ |
B |
x,y,z |
1_555 |
20 |
5 |
1836 |
175.0 |
-3.7 |
0.468 |
0 |
0 |
0 |
0.106 |
22 |
|
F |
20 |
5 |
1860 |
◊ |
C |
x,y,z |
1_555 |
20 |
5 |
1843 |
166.5 |
-3.4 |
0.505 |
0 |
0 |
0 |
0.106 |
| Average: |
186.4 |
-3.7 |
0.503 |
0 |
0 |
0 |
0.106 |
| 9 |
23 |
|
L |
33 |
8 |
1857 |
◊ |
D |
x,y,z |
1_555 |
20 |
5 |
1874 |
213.4 |
-3.0 |
0.662 |
2 |
0 |
0 |
0.000 |
| 10 |
24 |
|
L |
23 |
6 |
1857 |
◊ |
L |
-y+1,-x+1,-z+1/4 |
8_665 |
23 |
6 |
1857 |
188.4 |
-3.5 |
0.583 |
0 |
0 |
0 |
0.000 |
| 11 |
25 |
|
C |
15 |
4 |
1843 |
◊ |
A |
x,y,z |
1_555 |
17 |
4 |
1782 |
151.7 |
-2.9 |
0.454 |
1 |
0 |
0 |
0.062 |
26 |
|
J |
19 |
5 |
1797 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
1836 |
139.5 |
-2.7 |
0.494 |
1 |
0 |
0 |
0.062 |
27 |
|
G |
15 |
4 |
1861 |
◊ |
E |
x,y,z |
1_555 |
18 |
4 |
1718 |
117.3 |
-2.2 |
0.507 |
1 |
0 |
0 |
0.062 |
| Average: |
136.2 |
-2.6 |
0.485 |
1 |
0 |
0 |
0.062 |
| 12 |
28 |
|
K |
20 |
5 |
1653 |
◊ |
F |
x,y,z |
1_555 |
13 |
4 |
1860 |
132.9 |
-2.2 |
0.509 |
1 |
0 |
0 |
0.073 |
29 |
|
I |
21 |
6 |
1680 |
◊ |
H |
x,y,z |
1_555 |
12 |
4 |
1894 |
132.1 |
-2.5 |
0.466 |
1 |
0 |
0 |
0.073 |
| Average: |
132.5 |
-2.4 |
0.488 |
1 |
0 |
0 |
0.073 |
| 13 |
30 |
|
L |
14 |
4 |
1857 |
◊ |
K |
-x+1,y,-z |
5_655 |
16 |
3 |
1653 |
123.8 |
-1.3 |
0.663 |
0 |
0 |
0 |
0.043 |
| 14 |
31 |
|
L |
14 |
4 |
1857 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
1843 |
117.2 |
-2.8 |
0.323 |
0 |
0 |
0 |
0.031 |
| 15 |
32 |
|
B |
10 |
3 |
1836 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
12 |
3 |
1718 |
101.9 |
-0.1 |
0.763 |
0 |
0 |
0 |
0.000 |
33 |
|
C |
8 |
2 |
1843 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
12 |
3 |
1680 |
69.4 |
-0.2 |
0.734 |
0 |
0 |
0 |
0.000 |
| Average: |
85.6 |
-0.2 |
0.749 |
0 |
0 |
0 |
0.000 |
| 16 |
34 |
|
F |
9 |
5 |
1860 |
◊ |
E |
x,y,z |
1_555 |
12 |
2 |
1718 |
99.5 |
-2.4 |
0.341 |
0 |
0 |
0 |
0.000 |
| 17 |
35 |
|
I |
13 |
3 |
1680 |
◊ |
G |
x,y,z |
1_555 |
10 |
5 |
1861 |
98.5 |
-2.3 |
0.371 |
0 |
0 |
0 |
0.003 |
36 |
|
K |
12 |
2 |
1653 |
◊ |
H |
x,y,z |
1_555 |
9 |
5 |
1894 |
94.6 |
-2.2 |
0.350 |
0 |
0 |
0 |
0.003 |
37 |
|
J |
8 |
2 |
1797 |
◊ |
D |
x,y,z |
1_555 |
9 |
5 |
1874 |
77.9 |
-1.9 |
0.409 |
0 |
0 |
0 |
0.003 |
38 |
|
B |
8 |
5 |
1836 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
1782 |
70.1 |
-1.6 |
0.451 |
0 |
0 |
0 |
0.003 |
| Average: |
85.3 |
-2.0 |
0.395 |
0 |
0 |
0 |
0.003 |
| 18 |
39 |
|
E |
9 |
3 |
1718 |
◊ |
A |
-y,-x,-z+1/4 |
8_555 |
12 |
6 |
1782 |
95.7 |
0.6 |
0.822 |
2 |
0 |
0 |
0.006 |
40 |
|
J |
10 |
5 |
1797 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
9 |
3 |
1653 |
83.6 |
0.3 |
0.799 |
0 |
0 |
0 |
0.006 |
| Average: |
89.7 |
0.4 |
0.810 |
1 |
0 |
0 |
0.006 |
| 19 |
41 |
|
H |
9 |
2 |
1894 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
13 |
4 |
1653 |
84.4 |
-0.5 |
0.731 |
0 |
0 |
0 |
0.000 |
42 |
|
I |
10 |
4 |
1680 |
◊ |
F |
-y+1,x,z+1/4 |
3_655 |
10 |
2 |
1860 |
71.1 |
0.5 |
0.829 |
0 |
0 |
0 |
0.000 |
43 |
|
G |
10 |
2 |
1861 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
12 |
4 |
1718 |
66.9 |
0.5 |
0.830 |
0 |
0 |
0 |
0.000 |
| Average: |
74.1 |
0.2 |
0.797 |
0 |
0 |
0 |
0.000 |
| 20 |
44 |
|
H |
7 |
3 |
1894 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
1843 |
79.9 |
-0.7 |
0.632 |
0 |
0 |
0 |
0.017 |
45 |
|
F |
7 |
3 |
1860 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
1836 |
78.1 |
-0.7 |
0.638 |
0 |
0 |
0 |
0.017 |
46 |
|
G |
7 |
3 |
1861 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
1874 |
78.0 |
-0.7 |
0.642 |
0 |
0 |
0 |
0.017 |
| Average: |
78.7 |
-0.7 |
0.638 |
0 |
0 |
0 |
0.017 |
| 21 |
47 |
|
F |
8 |
2 |
1860 |
◊ |
A |
-x,y,-z |
5_555 |
9 |
3 |
1782 |
74.1 |
0.3 |
0.803 |
0 |
0 |
0 |
0.003 |
48 |
|
J |
8 |
3 |
1797 |
◊ |
G |
x,-y,-z+1/2 |
6_555 |
9 |
2 |
1861 |
72.4 |
-0.3 |
0.736 |
0 |
0 |
0 |
0.003 |
| Average: |
73.2 |
-0.0 |
0.770 |
0 |
0 |
0 |
0.003 |
| 22 |
49 |
|
[SO4]H:101 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
11 |
3 |
1894 |
69.9 |
-10.3 |
0.779 |
1 |
0 |
0 |
0.263 |
| 23 |
50 |
|
[SO4]A:102 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
1782 |
66.3 |
-8.2 |
0.959 |
3 |
0 |
0 |
0.415 |
| 24 |
51 |
|
[SO4]I:101 |
5 |
1 |
184 |
f |
K |
-y+1,x,z+1/4 |
3_655 |
10 |
5 |
1653 |
65.5 |
-8.7 |
0.922 |
0 |
0 |
0 |
0.694 |
| 25 |
52 |
|
[SO4]I:102 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
1797 |
61.6 |
-8.1 |
0.945 |
1 |
0 |
0 |
0.262 |
| 26 |
53 |
|
[SO4]E:102 |
5 |
1 |
187 |
f |
G |
-y,-x,-z+1/4 |
8_555 |
12 |
3 |
1861 |
59.5 |
-8.5 |
0.811 |
0 |
0 |
0 |
0.135 |
| 27 |
54 |
|
[SO4]H:101 |
4 |
1 |
185 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
8 |
3 |
1653 |
58.0 |
-7.7 |
0.818 |
0 |
0 |
0 |
0.005 |
| 28 |
55 |
|
[CL]B:101 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
1836 |
57.5 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.213 |
| 29 |
56 |
|
[SO4]J:102 |
5 |
1 |
184 |
◊ |
I |
x,-y,-z+1/2 |
6_555 |
9 |
5 |
1680 |
56.0 |
-6.2 |
0.911 |
0 |
0 |
0 |
0.145 |
| 30 |
57 |
|
[SO4]A:103 |
3 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
1860 |
53.5 |
-6.7 |
0.902 |
1 |
0 |
0 |
0.114 |
| 31 |
58 |
|
[SO4]E:102 |
4 |
1 |
187 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
1718 |
53.2 |
-6.6 |
0.902 |
1 |
0 |
0 |
0.071 |
| 32 |
59 |
|
[SO4]G:101 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
1861 |
52.9 |
-6.1 |
0.940 |
1 |
0 |
0 |
0.103 |
| 33 |
60 |
|
I |
6 |
2 |
1680 |
◊ |
L |
-y+1,x,z+1/4 |
3_655 |
6 |
3 |
1857 |
52.0 |
-0.2 |
0.682 |
1 |
0 |
0 |
0.014 |
| 34 |
61 |
|
[SO4]I:101 |
4 |
1 |
184 |
◊ |
L |
-y+1,x,z+1/4 |
3_655 |
7 |
3 |
1857 |
51.1 |
-7.1 |
0.839 |
0 |
0 |
0 |
0.358 |
| 35 |
62 |
|
A |
4 |
2 |
1782 |
◊ |
A |
-y,-x,-z+1/4 |
8_555 |
4 |
2 |
1782 |
50.7 |
0.4 |
0.816 |
0 |
0 |
0 |
0.000 |
| 36 |
63 |
|
I |
7 |
3 |
1680 |
f |
[SO4]K:101 |
-y+1,x,z+1/4 |
3_655 |
5 |
1 |
185 |
50.1 |
-6.1 |
0.853 |
2 |
0 |
0 |
0.250 |
| 37 |
64 |
|
[SO4]A:101 |
4 |
1 |
185 |
◊ |
A |
-x,y,-z |
5_555 |
9 |
5 |
1782 |
48.3 |
-6.6 |
0.835 |
0 |
0 |
0 |
0.158 |
| 38 |
65 |
|
[SO4]J:102 |
4 |
1 |
184 |
f |
J |
x,-y,-z+1/2 |
6_555 |
9 |
5 |
1797 |
47.9 |
-6.7 |
0.832 |
0 |
0 |
0 |
0.206 |
| 39 |
66 |
|
[SO4]K:101 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
7 |
3 |
1653 |
47.6 |
-5.8 |
0.846 |
1 |
0 |
0 |
0.226 |
| 40 |
67 |
|
[SO4]C:101 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
1782 |
46.2 |
-5.9 |
0.817 |
1 |
0 |
0 |
0.274 |
| 41 |
68 |
|
[SO4]A:103 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
1782 |
45.9 |
-5.2 |
0.876 |
0 |
0 |
0 |
0.084 |
| 42 |
69 |
|
[CL]F:101 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
1860 |
45.6 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.258 |
70 |
|
[CL]B:103 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
4 |
1 |
1874 |
41.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.258 |
71 |
|
B |
4 |
1 |
1836 |
f |
[CL]I:104 |
-y,-x+1,-z+1/4 |
8_565 |
1 |
1 |
125 |
38.3 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.258 |
72 |
|
[CL]G:102 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
4 |
1 |
1861 |
34.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.258 |
| Average: |
39.9 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.258 |
| 43 |
73 |
|
[SO4]G:101 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
4 |
1 |
1797 |
45.2 |
-5.1 |
0.872 |
0 |
0 |
0 |
0.054 |
| 44 |
74 |
|
E |
7 |
3 |
1718 |
◊ |
A |
-y,x,z+1/4 |
3_555 |
6 |
3 |
1782 |
44.8 |
0.5 |
0.813 |
0 |
0 |
0 |
0.000 |
75 |
|
K |
6 |
2 |
1653 |
◊ |
J |
-y,-x+1,-z+1/4 |
8_565 |
2 |
1 |
1797 |
32.1 |
0.6 |
0.841 |
0 |
0 |
0 |
0.000 |
| Average: |
38.4 |
0.6 |
0.827 |
0 |
0 |
0 |
0.000 |
| 45 |
76 |
|
[SO4]J:101 |
5 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
6 |
3 |
1797 |
43.8 |
-5.5 |
0.832 |
1 |
0 |
0 |
0.182 |
| 46 |
77 |
|
[CL]K:102 |
1 |
1 |
125 |
x |
L |
x,y,z |
1_555 |
6 |
3 |
1857 |
43.0 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.905 |
| 47 |
78 |
|
J |
6 |
2 |
1797 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
3 |
1 |
1718 |
42.8 |
-0.9 |
0.387 |
0 |
0 |
0 |
0.000 |
79 |
|
A |
2 |
2 |
1782 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
2 |
1 |
1680 |
29.4 |
-0.9 |
0.286 |
0 |
0 |
0 |
0.000 |
| Average: |
36.1 |
-0.9 |
0.336 |
0 |
0 |
0 |
0.000 |
| 48 |
80 |
|
[SO4]A:101 |
4 |
1 |
185 |
f |
E |
-x,y,-z |
5_555 |
8 |
6 |
1718 |
42.8 |
-5.7 |
0.785 |
0 |
0 |
0 |
0.246 |
| 49 |
81 |
|
[SO4]E:101 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
7 |
3 |
1718 |
42.5 |
-5.6 |
0.854 |
2 |
0 |
0 |
0.280 |
| 50 |
82 |
|
[SO4]E:101 |
5 |
1 |
185 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
7 |
3 |
1718 |
42.3 |
-5.7 |
0.856 |
0 |
0 |
0 |
0.243 |
| 51 |
83 |
|
L |
4 |
2 |
1857 |
◊ |
L |
-x+1,y,-z |
5_655 |
4 |
2 |
1857 |
42.0 |
-1.2 |
0.356 |
0 |
0 |
0 |
0.095 |
| 52 |
84 |
|
[CL]B:102 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
1836 |
41.6 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.118 |
85 |
|
[CL]I:103 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
1874 |
38.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.118 |
86 |
|
[CL]H:102 |
1 |
1 |
125 |
◊ |
H |
-x+1,y,-z |
5_655 |
7 |
3 |
1894 |
35.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.118 |
87 |
|
[CL]H:102 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
1894 |
30.3 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.118 |
| Average: |
36.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.118 |
| 53 |
88 |
|
J |
7 |
3 |
1797 |
◊ |
L |
-y+1,x,z+1/4 |
3_655 |
3 |
1 |
1857 |
41.0 |
1.2 |
0.808 |
0 |
0 |
0 |
0.000 |
| 54 |
89 |
|
[SO4]C:101 |
4 |
1 |
186 |
◊ |
C |
-x,y,-z |
5_555 |
7 |
2 |
1843 |
40.3 |
-4.6 |
0.854 |
0 |
0 |
0 |
0.052 |
| 55 |
90 |
|
J |
6 |
2 |
1797 |
◊ |
[SO4]E:102 |
-y,x,z+1/4 |
3_555 |
5 |
1 |
187 |
40.0 |
-5.2 |
0.783 |
0 |
0 |
0 |
0.043 |
| 56 |
91 |
|
[SO4]I:101 |
4 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
1680 |
39.8 |
-3.7 |
0.968 |
1 |
0 |
0 |
0.150 |
| 57 |
92 |
|
[SO4]A:102 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
5 |
1 |
1718 |
39.0 |
-4.4 |
0.868 |
0 |
0 |
0 |
0.105 |
| 58 |
93 |
|
L |
3 |
1 |
1857 |
◊ |
D |
-y+1,-x+1,-z+1/4 |
8_665 |
5 |
2 |
1874 |
38.8 |
-1.0 |
0.394 |
0 |
0 |
0 |
0.000 |
| 59 |
94 |
|
[SO4]J:101 |
4 |
1 |
184 |
◊ |
B |
x,-y,-z+1/2 |
6_555 |
7 |
2 |
1836 |
38.7 |
-4.6 |
0.864 |
0 |
0 |
0 |
0.039 |
| 60 |
95 |
|
[SO4]I:102 |
4 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
1680 |
38.6 |
-4.4 |
0.907 |
1 |
0 |
0 |
0.113 |
| 61 |
96 |
|
E |
5 |
1 |
1718 |
◊ |
B |
-y,-x,-z+1/4 |
8_555 |
3 |
1 |
1836 |
38.0 |
0.4 |
0.797 |
0 |
2 |
0 |
0.000 |
97 |
|
I |
4 |
1 |
1680 |
◊ |
C |
-y+1,x,z+1/4 |
3_655 |
3 |
1 |
1843 |
34.5 |
0.8 |
0.856 |
0 |
1 |
0 |
0.000 |
98 |
|
D |
1 |
1 |
1874 |
◊ |
K |
-y+1,x,z+1/4 |
3_655 |
1 |
1 |
1653 |
1.5 |
0.0 |
0.738 |
0 |
0 |
0 |
0.000 |
| Average: |
24.6 |
0.4 |
0.797 |
0 |
1 |
0 |
0.000 |
| 62 |
99 |
|
[SO4]K:101 |
3 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
1860 |
37.5 |
-4.5 |
0.790 |
0 |
0 |
0 |
0.003 |
| 63 |
100 |
|
[SO4]C:101 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
1843 |
37.0 |
-4.0 |
0.881 |
0 |
0 |
0 |
0.064 |
| 64 |
101 |
|
H |
6 |
2 |
1894 |
◊ |
[SO4]K:101 |
-y+1,x,z+1/4 |
3_655 |
3 |
1 |
185 |
36.3 |
-4.6 |
0.806 |
0 |
0 |
0 |
0.112 |
| 65 |
102 |
|
[SO4]J:101 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
1836 |
34.2 |
-3.9 |
0.871 |
0 |
0 |
0 |
0.041 |
| 66 |
103 |
|
B |
3 |
1 |
1836 |
◊ |
[SO4]A:103 |
-y,x,z+1/4 |
3_555 |
4 |
1 |
185 |
34.1 |
-2.5 |
0.973 |
1 |
0 |
0 |
0.024 |
| 67 |
104 |
|
[SO4]A:101 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
1782 |
33.4 |
-4.1 |
0.820 |
0 |
0 |
0 |
0.074 |
| 68 |
105 |
|
[CL]K:102 |
1 |
1 |
125 |
x |
K |
x,y,z |
1_555 |
2 |
1 |
1653 |
32.6 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.284 |
| 69 |
106 |
|
[SO4]E:101 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
1861 |
32.2 |
-4.2 |
0.812 |
0 |
0 |
0 |
0.045 |
| 70 |
107 |
|
[SO4]E:101 |
3 |
1 |
185 |
◊ |
G |
-y,-x,-z+1/4 |
8_555 |
6 |
2 |
1861 |
32.0 |
-4.2 |
0.812 |
0 |
0 |
0 |
0.042 |
| 71 |
108 |
|
E |
3 |
2 |
1718 |
◊ |
[SO4]A:101 |
-y,x,z+1/4 |
3_555 |
4 |
1 |
185 |
31.8 |
-3.5 |
0.968 |
2 |
0 |
0 |
0.187 |
| 72 |
109 |
|
[CL]I:104 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
1680 |
31.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
110 |
|
[CL]B:103 |
1 |
1 |
125 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
4 |
1 |
1718 |
29.1 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
30.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 73 |
111 |
|
[CL]B:103 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
1836 |
31.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.163 |
112 |
|
C |
5 |
2 |
1843 |
◊ |
[CL]I:104 |
-y,-x+1,-z+1/4 |
8_565 |
1 |
1 |
125 |
29.4 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.163 |
113 |
|
[CL]G:102 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
1894 |
27.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.163 |
114 |
|
[CL]F:101 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
1861 |
26.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.163 |
| Average: |
28.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.163 |
| 74 |
115 |
|
K |
3 |
2 |
1653 |
◊ |
[SO4]J:102 |
-y,-x+1,-z+1/4 |
8_565 |
4 |
1 |
184 |
31.3 |
-3.3 |
0.970 |
1 |
0 |
0 |
0.056 |
| 75 |
116 |
|
[SO4]J:102 |
3 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
1797 |
31.3 |
-3.8 |
0.601 |
0 |
0 |
0 |
0.117 |
| 76 |
117 |
|
[CL]B:102 |
1 |
1 |
125 |
x |
E |
x,y,z |
1_555 |
3 |
1 |
1718 |
31.3 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.396 |
118 |
|
[CL]I:103 |
1 |
1 |
125 |
x |
I |
x,y,z |
1_555 |
3 |
1 |
1680 |
31.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.396 |
119 |
|
[CL]H:102 |
1 |
1 |
125 |
x |
L |
x,y,z |
1_555 |
3 |
1 |
1857 |
28.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.396 |
| Average: |
30.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.396 |
| 77 |
120 |
|
E |
4 |
1 |
1718 |
◊ |
[SO4]A:102 |
-y,x,z+1/4 |
3_555 |
3 |
1 |
185 |
30.2 |
-3.7 |
0.738 |
0 |
0 |
0 |
0.000 |
| 78 |
121 |
|
[SO4]J:101 |
4 |
1 |
184 |
◊ |
G |
x,-y,-z+1/2 |
6_555 |
3 |
1 |
1861 |
27.2 |
-2.2 |
0.949 |
0 |
0 |
0 |
0.019 |
| 79 |
122 |
|
[SO4]C:101 |
4 |
1 |
186 |
◊ |
F |
-x,y,-z |
5_555 |
3 |
1 |
1860 |
26.9 |
-2.4 |
0.938 |
0 |
0 |
0 |
0.026 |
| 80 |
123 |
|
H |
4 |
2 |
1894 |
◊ |
H |
-x+1,y,-z |
5_655 |
4 |
2 |
1894 |
26.7 |
1.0 |
0.892 |
0 |
0 |
0 |
0.000 |
| 81 |
124 |
|
[SO4]H:101 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
1874 |
26.4 |
-2.5 |
0.960 |
1 |
0 |
0 |
0.072 |
| 82 |
125 |
|
K |
4 |
1 |
1653 |
◊ |
[SO4]I:102 |
-y,-x+1,-z+1/4 |
8_565 |
4 |
1 |
185 |
26.0 |
-3.1 |
0.754 |
0 |
0 |
0 |
0.000 |
| 83 |
126 |
|
[SO4]J:101 |
3 |
1 |
184 |
◊ |
J |
x,-y,-z+1/2 |
6_555 |
6 |
2 |
1797 |
25.9 |
-3.2 |
0.823 |
0 |
0 |
0 |
0.097 |
| 84 |
127 |
|
[CL]H:102 |
1 |
1 |
125 |
f |
[CL]H:102 |
-x+1,y,-z |
5_655 |
1 |
1 |
125 |
25.5 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.179 |
| 85 |
128 |
|
[SO4]C:101 |
3 |
1 |
186 |
◊ |
A |
-x,y,-z |
5_555 |
6 |
2 |
1782 |
23.1 |
-2.9 |
0.839 |
0 |
0 |
0 |
0.125 |
| 86 |
129 |
|
[CL]B:101 |
1 |
1 |
125 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
2 |
1 |
1718 |
22.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 87 |
130 |
|
L |
3 |
2 |
1857 |
◊ |
I |
x,-y+1,-z+1/2 |
6_565 |
3 |
1 |
1680 |
21.1 |
0.2 |
0.739 |
0 |
0 |
0 |
0.000 |
| 88 |
131 |
|
B |
2 |
1 |
1836 |
◊ |
B |
x,-y,-z+1/2 |
6_555 |
2 |
1 |
1836 |
18.2 |
0.2 |
0.789 |
0 |
0 |
0 |
0.000 |
132 |
|
C |
2 |
1 |
1843 |
◊ |
C |
-x,y,-z |
5_555 |
2 |
1 |
1843 |
16.3 |
0.2 |
0.795 |
0 |
0 |
0 |
0.000 |
| Average: |
17.2 |
0.2 |
0.792 |
0 |
0 |
0 |
0.000 |
| 89 |
133 |
|
C |
1 |
1 |
1843 |
◊ |
[SO4]G:101 |
-y,-x+1,-z+1/4 |
8_565 |
4 |
1 |
185 |
17.8 |
-1.0 |
0.990 |
0 |
0 |
0 |
0.008 |
| 90 |
134 |
|
D |
1 |
1 |
1874 |
◊ |
[SO4]A:103 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
14.6 |
-1.6 |
0.820 |
0 |
0 |
0 |
0.013 |
| 91 |
135 |
|
[SO4]J:101 |
1 |
1 |
184 |
◊ |
[SO4]J:101 |
x,-y,-z+1/2 |
6_555 |
1 |
1 |
184 |
12.4 |
-3.0 |
0.800 |
0 |
0 |
0 |
0.046 |
| 92 |
136 |
|
B |
3 |
2 |
1836 |
◊ |
[SO4]A:102 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
12.0 |
-1.4 |
0.788 |
0 |
0 |
0 |
0.000 |
| 93 |
137 |
|
[SO4]C:101 |
2 |
1 |
186 |
◊ |
[SO4]C:101 |
-x,y,-z |
5_555 |
2 |
1 |
186 |
11.3 |
-2.7 |
0.960 |
0 |
0 |
0 |
0.059 |
| 94 |
138 |
|
[CL]B:101 |
1 |
1 |
125 |
◊ |
[CL]B:101 |
x,-y,-z+1/2 |
6_555 |
1 |
1 |
125 |
11.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.009 |
| 95 |
139 |
|
K |
1 |
1 |
1653 |
◊ |
H |
-x+1,y,-z |
5_655 |
1 |
1 |
1894 |
9.3 |
0.3 |
0.821 |
0 |
0 |
0 |
0.000 |
| 96 |
140 |
|
[SO4]A:102 |
1 |
1 |
185 |
◊ |
[SO4]A:101 |
x,y,z |
1_555 |
2 |
1 |
185 |
8.2 |
-1.9 |
0.876 |
0 |
0 |
0 |
0.035 |
| 97 |
141 |
|
C |
3 |
2 |
1843 |
◊ |
[SO4]I:102 |
-y,-x+1,-z+1/4 |
8_565 |
2 |
1 |
185 |
7.4 |
-0.9 |
0.851 |
0 |
0 |
0 |
0.000 |
| 98 |
142 |
|
B |
1 |
1 |
1836 |
◊ |
F |
-y,x,z+1/4 |
3_555 |
1 |
1 |
1860 |
6.8 |
0.5 |
0.907 |
0 |
0 |
0 |
0.000 |
| 99 |
143 |
|
D |
2 |
1 |
1874 |
◊ |
E |
-y,x,z+1/4 |
3_555 |
2 |
1 |
1718 |
6.1 |
0.1 |
0.741 |
0 |
0 |
0 |
0.000 |
144 |
|
B |
1 |
1 |
1836 |
◊ |
I |
-y,-x+1,-z+1/4 |
8_565 |
1 |
1 |
1680 |
3.9 |
0.1 |
0.787 |
0 |
0 |
0 |
0.000 |
| Average: |
5.0 |
0.1 |
0.764 |
0 |
0 |
0 |
0.000 |
| 100 |
145 |
|
[SO4]E:102 |
1 |
1 |
187 |
◊ |
[SO4]E:101 |
x,y,z |
1_555 |
4 |
1 |
185 |
5.5 |
-1.1 |
0.894 |
0 |
0 |
0 |
0.011 |
| 101 |
146 |
|
[SO4]E:102 |
1 |
1 |
187 |
◊ |
[SO4]E:101 |
-y,-x,-z+1/4 |
8_555 |
4 |
1 |
185 |
5.5 |
-1.1 |
0.894 |
0 |
0 |
0 |
0.011 |
| 102 |
147 |
|
D |
2 |
1 |
1874 |
◊ |
D |
-y+1,-x+1,-z+1/4 |
8_665 |
2 |
1 |
1874 |
5.2 |
0.1 |
0.746 |
0 |
0 |
0 |
0.000 |
| 103 |
148 |
|
K |
1 |
1 |
1653 |
◊ |
K |
-x+1,y,-z |
5_655 |
1 |
1 |
1653 |
5.0 |
0.4 |
0.868 |
0 |
0 |
0 |
0.000 |
| 104 |
149 |
|
K |
2 |
1 |
1653 |
◊ |
D |
-x+1,y,-z |
5_655 |
2 |
1 |
1874 |
3.9 |
0.1 |
0.745 |
0 |
0 |
0 |
0.000 |
| 105 |
150 |
|
B |
1 |
1 |
1836 |
◊ |
[SO4]G:101 |
-y,-x+1,-z+1/4 |
8_565 |
1 |
1 |
185 |
3.1 |
-0.3 |
0.881 |
0 |
0 |
0 |
0.003 |
| 106 |
151 |
|
[SO4]I:101 |
1 |
1 |
184 |
x |
[CL]K:102 |
-y+1,x,z+1/4 |
3_655 |
1 |
1 |
125 |
2.1 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.037 |
| 107 |
152 |
|
L |
2 |
1 |
1857 |
◊ |
H |
-y+1,-x+1,-z+1/4 |
8_665 |
3 |
1 |
1894 |
1.4 |
-0.0 |
0.721 |
0 |
0 |
0 |
0.000 |
| 108 |
153 |
|
[SO4]A:102 |
1 |
1 |
185 |
◊ |
[SO4]A:101 |
-x,y,-z |
5_555 |
2 |
1 |
185 |
1.1 |
-0.2 |
1.000 |
0 |
0 |
0 |
0.005 |
| 109 |
154 |
|
[CL]B:102 |
1 |
1 |
125 |
f |
[SO4]A:103 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
0.4 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
| 110 |
155 |
|
E |
1 |
1 |
1718 |
◊ |
[SO4]A:103 |
-y,x,z+1/4 |
3_555 |
1 |
1 |
185 |
0.3 |
-0.0 |
0.859 |
0 |
0 |
0 |
0.000 |
| 111 |
156 |
|
J |
1 |
1 |
1797 |
◊ |
B |
x,-y,-z+1/2 |
6_555 |
1 |
1 |
1836 |
0.1 |
0.0 |
0.726 |
0 |
0 |
0 |
0.000 |
|