| ## |
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 |
|
K |
41 |
10 |
2682 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
41 |
10 |
2894 |
356.9 |
-0.8 |
0.747 |
4 |
0 |
0 |
0.024 |
2 |
|
E |
35 |
9 |
2882 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
35 |
8 |
2709 |
319.7 |
-2.1 |
0.624 |
2 |
0 |
0 |
0.024 |
3 |
|
C |
36 |
8 |
2893 |
◊ |
G |
-x-1,y-1/2,-z+1/2 |
3_445 |
31 |
7 |
2598 |
278.3 |
-2.2 |
0.709 |
2 |
0 |
0 |
0.024 |
| Average: |
318.3 |
-1.7 |
0.694 |
3 |
0 |
0 |
0.024 |
| 2 |
4 |
|
I |
33 |
11 |
2709 |
◊ |
D |
x-1,y,z |
1_455 |
40 |
9 |
2598 |
354.6 |
-2.5 |
0.666 |
2 |
0 |
0 |
0.000 |
5 |
|
G |
32 |
10 |
2598 |
◊ |
F |
x-1,y,z |
1_455 |
40 |
9 |
2544 |
351.3 |
-2.7 |
0.710 |
2 |
0 |
0 |
0.000 |
6 |
|
K |
36 |
11 |
2682 |
◊ |
B |
x,y,z |
1_555 |
37 |
9 |
2538 |
350.8 |
-2.5 |
0.669 |
2 |
0 |
0 |
0.000 |
| Average: |
352.3 |
-2.6 |
0.682 |
2 |
0 |
0 |
0.000 |
| 3 |
7 |
|
H |
37 |
11 |
2725 |
◊ |
G |
x,y,z |
1_555 |
37 |
13 |
2598 |
351.1 |
-7.2 |
0.410 |
5 |
0 |
0 |
0.198 |
8 |
|
L |
35 |
10 |
2677 |
◊ |
K |
x,y,z |
1_555 |
35 |
12 |
2682 |
339.8 |
-6.7 |
0.372 |
7 |
0 |
0 |
0.198 |
9 |
|
J |
32 |
10 |
2753 |
◊ |
I |
x,y,z |
1_555 |
35 |
12 |
2709 |
327.6 |
-6.4 |
0.373 |
5 |
0 |
0 |
0.198 |
| Average: |
339.5 |
-6.7 |
0.385 |
6 |
0 |
0 |
0.198 |
| 4 |
10 |
|
D |
33 |
9 |
2598 |
◊ |
A |
x,y,z |
1_555 |
36 |
9 |
2894 |
346.0 |
-3.0 |
0.605 |
2 |
0 |
0 |
0.053 |
11 |
|
E |
39 |
9 |
2882 |
◊ |
B |
x,y,z |
1_555 |
34 |
10 |
2538 |
344.1 |
-2.7 |
0.614 |
2 |
0 |
0 |
0.053 |
| Average: |
345.0 |
-2.8 |
0.610 |
2 |
0 |
0 |
0.053 |
| 5 |
12 |
|
D |
36 |
12 |
2598 |
◊ |
C |
x,y,z |
1_555 |
32 |
11 |
2893 |
334.7 |
-5.0 |
0.479 |
4 |
0 |
0 |
0.000 |
13 |
|
B |
34 |
13 |
2538 |
◊ |
A |
x,y,z |
1_555 |
34 |
12 |
2894 |
333.7 |
-4.5 |
0.483 |
4 |
0 |
0 |
0.000 |
14 |
|
F |
33 |
11 |
2544 |
◊ |
E |
x,y,z |
1_555 |
33 |
11 |
2882 |
328.7 |
-5.1 |
0.448 |
4 |
0 |
0 |
0.000 |
| Average: |
332.4 |
-4.9 |
0.470 |
4 |
0 |
0 |
0.000 |
| 6 |
15 |
|
J |
30 |
10 |
2753 |
◊ |
C |
x,y,z |
1_555 |
21 |
8 |
2893 |
270.8 |
-3.6 |
0.471 |
1 |
0 |
0 |
0.000 |
16 |
|
H |
27 |
9 |
2725 |
◊ |
E |
x,y,z |
1_555 |
23 |
8 |
2882 |
257.5 |
-5.2 |
0.308 |
0 |
0 |
0 |
0.000 |
17 |
|
L |
26 |
9 |
2677 |
◊ |
A |
x-1,y,z |
1_455 |
26 |
8 |
2894 |
247.0 |
-5.1 |
0.344 |
0 |
0 |
0 |
0.000 |
| Average: |
258.4 |
-4.6 |
0.374 |
0 |
0 |
0 |
0.000 |
| 7 |
18 |
|
L |
27 |
9 |
2677 |
◊ |
I |
x,y,z |
1_555 |
30 |
8 |
2709 |
270.5 |
-4.4 |
0.450 |
1 |
0 |
0 |
0.000 |
19 |
|
K |
29 |
8 |
2682 |
◊ |
H |
x,y,z |
1_555 |
27 |
9 |
2725 |
256.8 |
-4.2 |
0.444 |
1 |
0 |
0 |
0.000 |
| Average: |
263.6 |
-4.3 |
0.447 |
1 |
0 |
0 |
0.000 |
| 8 |
20 |
|
J |
28 |
9 |
2753 |
◊ |
G |
-x-3/2,-y,z-1/2 |
2_354 |
30 |
8 |
2598 |
269.6 |
-4.0 |
0.557 |
1 |
0 |
0 |
0.000 |
| 9 |
21 |
|
C |
27 |
8 |
2893 |
◊ |
F |
-x-1/2,-y,z-1/2 |
2_454 |
26 |
9 |
2544 |
260.3 |
-3.3 |
0.522 |
1 |
0 |
0 |
0.099 |
| 10 |
22 |
|
C |
20 |
7 |
2893 |
◊ |
G |
-x-1/2,-y,z-1/2 |
2_454 |
19 |
5 |
2598 |
182.9 |
-2.6 |
0.562 |
0 |
0 |
0 |
0.000 |
23 |
|
I |
23 |
6 |
2709 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
2894 |
154.0 |
-1.6 |
0.599 |
0 |
0 |
0 |
0.000 |
24 |
|
K |
18 |
6 |
2682 |
◊ |
E |
x-1,y,z |
1_455 |
14 |
5 |
2882 |
137.0 |
-2.0 |
0.523 |
0 |
0 |
0 |
0.000 |
25 |
|
J |
10 |
4 |
2753 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
2538 |
103.5 |
0.6 |
0.791 |
0 |
0 |
0 |
0.000 |
26 |
|
D |
10 |
5 |
2598 |
◊ |
H |
-x-1/2,-y,z-1/2 |
2_454 |
11 |
3 |
2725 |
101.4 |
-0.3 |
0.692 |
0 |
0 |
0 |
0.000 |
27 |
|
L |
10 |
6 |
2677 |
◊ |
F |
x-1,y,z |
1_455 |
8 |
4 |
2544 |
86.2 |
-2.3 |
0.349 |
0 |
0 |
0 |
0.000 |
| Average: |
127.5 |
-1.4 |
0.586 |
0 |
0 |
0 |
0.000 |
| 11 |
28 |
|
E |
21 |
6 |
2882 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
17 |
4 |
2598 |
164.3 |
0.1 |
0.751 |
2 |
0 |
0 |
0.000 |
29 |
|
C |
20 |
6 |
2893 |
◊ |
F |
-x,y-1/2,-z+1/2 |
3_545 |
17 |
4 |
2544 |
162.0 |
0.1 |
0.770 |
2 |
0 |
0 |
0.000 |
30 |
|
B |
17 |
4 |
2538 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
16 |
5 |
2894 |
159.9 |
-0.6 |
0.641 |
1 |
0 |
0 |
0.000 |
| Average: |
162.1 |
-0.2 |
0.721 |
2 |
0 |
0 |
0.000 |
| 12 |
31 |
|
H |
22 |
4 |
2725 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
16 |
8 |
2709 |
154.1 |
1.0 |
0.828 |
1 |
0 |
0 |
0.000 |
32 |
|
K |
12 |
5 |
2682 |
◊ |
L |
-x-2,y-1/2,-z+1/2 |
3_345 |
8 |
3 |
2677 |
100.6 |
0.8 |
0.799 |
0 |
0 |
0 |
0.000 |
| Average: |
127.4 |
0.9 |
0.814 |
1 |
0 |
0 |
0.000 |
| 13 |
33 |
|
L |
8 |
3 |
2677 |
◊ |
J |
x,y,z |
1_555 |
12 |
5 |
2753 |
96.4 |
-3.2 |
0.265 |
0 |
0 |
0 |
0.000 |
34 |
|
L |
14 |
5 |
2677 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
2725 |
93.1 |
-3.0 |
0.328 |
0 |
0 |
0 |
0.000 |
35 |
|
J |
8 |
3 |
2753 |
◊ |
H |
-x-3/2,-y,z-1/2 |
2_354 |
12 |
5 |
2725 |
91.4 |
-3.0 |
0.284 |
0 |
0 |
0 |
0.000 |
| Average: |
93.6 |
-3.1 |
0.292 |
0 |
0 |
0 |
0.000 |
| 14 |
36 |
|
I |
9 |
5 |
2709 |
◊ |
C |
x,y,z |
1_555 |
12 |
3 |
2893 |
95.8 |
-2.7 |
0.269 |
0 |
0 |
0 |
0.000 |
37 |
|
K |
9 |
4 |
2682 |
◊ |
A |
x-1,y,z |
1_455 |
9 |
3 |
2894 |
74.1 |
-2.0 |
0.376 |
0 |
0 |
0 |
0.000 |
38 |
|
G |
10 |
5 |
2598 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
2882 |
67.0 |
-2.1 |
0.383 |
0 |
0 |
0 |
0.000 |
| Average: |
79.0 |
-2.3 |
0.343 |
0 |
0 |
0 |
0.000 |
| 15 |
39 |
|
[SO4]L:103 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
14 |
4 |
2677 |
91.9 |
-12.0 |
0.884 |
4 |
0 |
0 |
0.251 |
| 16 |
40 |
|
[SO4]F:101 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
12 |
3 |
2544 |
87.8 |
-12.2 |
0.904 |
5 |
0 |
0 |
0.379 |
| 17 |
41 |
|
B |
11 |
4 |
2538 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
7 |
2 |
2709 |
87.7 |
-0.2 |
0.622 |
1 |
0 |
0 |
0.000 |
| 18 |
42 |
|
[SO4]L:105 |
5 |
1 |
186 |
f |
A |
x-1,y,z |
1_455 |
15 |
7 |
2894 |
85.6 |
-11.3 |
0.850 |
1 |
0 |
0 |
0.162 |
| 19 |
43 |
|
[MPD]J:104 |
5 |
1 |
279 |
f |
J |
x,y,z |
1_555 |
11 |
4 |
2753 |
84.6 |
-5.6 |
0.614 |
0 |
0 |
0 |
0.085 |
| 20 |
44 |
|
E |
5 |
2 |
2882 |
◊ |
L |
-x-1,y-1/2,-z+1/2 |
3_445 |
8 |
3 |
2677 |
82.9 |
0.1 |
0.639 |
2 |
0 |
0 |
0.000 |
45 |
|
J |
9 |
3 |
2753 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
4 |
2 |
2893 |
79.4 |
0.4 |
0.701 |
2 |
0 |
0 |
0.000 |
46 |
|
K |
6 |
2 |
2682 |
◊ |
D |
-x-1,y-1/2,-z+1/2 |
3_445 |
9 |
4 |
2598 |
78.8 |
0.2 |
0.660 |
1 |
0 |
0 |
0.000 |
47 |
|
H |
8 |
3 |
2725 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
4 |
2 |
2894 |
77.9 |
0.1 |
0.646 |
1 |
0 |
0 |
0.000 |
| Average: |
79.8 |
0.2 |
0.662 |
2 |
0 |
0 |
0.000 |
| 21 |
48 |
|
[SO4]B:101 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
2538 |
82.6 |
-12.0 |
0.871 |
5 |
0 |
0 |
0.100 |
| 22 |
49 |
|
[SO4]J:101 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
10 |
3 |
2753 |
82.4 |
-11.0 |
0.869 |
3 |
0 |
0 |
0.188 |
| 23 |
50 |
|
[SO4]D:102 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
3 |
2598 |
81.8 |
-11.3 |
0.909 |
5 |
0 |
0 |
0.186 |
| 24 |
51 |
|
[SO4]A:101 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
2894 |
79.6 |
-10.7 |
0.847 |
3 |
0 |
0 |
0.166 |
| 25 |
52 |
|
[MPD]B:102 |
5 |
1 |
282 |
f |
E |
x,y,z |
1_555 |
6 |
3 |
2882 |
76.6 |
-5.2 |
0.465 |
0 |
0 |
0 |
0.073 |
| 26 |
53 |
|
B |
8 |
4 |
2538 |
◊ |
L |
-x-1,y-1/2,-z+1/2 |
3_445 |
7 |
2 |
2677 |
75.8 |
-0.8 |
0.530 |
0 |
0 |
0 |
0.000 |
54 |
|
H |
4 |
2 |
2725 |
◊ |
D |
-x-1,y-1/2,-z+1/2 |
3_445 |
3 |
1 |
2598 |
56.0 |
-1.6 |
0.204 |
0 |
0 |
0 |
0.000 |
55 |
|
J |
6 |
3 |
2753 |
◊ |
F |
-x-1,y-1/2,-z+1/2 |
3_445 |
4 |
2 |
2544 |
44.1 |
-1.0 |
0.457 |
0 |
0 |
0 |
0.000 |
| Average: |
58.6 |
-1.1 |
0.397 |
0 |
0 |
0 |
0.000 |
| 27 |
56 |
|
I |
7 |
3 |
2709 |
◊ |
C |
x-1,y,z |
1_455 |
8 |
4 |
2893 |
75.2 |
-2.1 |
0.314 |
1 |
0 |
0 |
0.034 |
57 |
|
K |
7 |
3 |
2682 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
2894 |
74.1 |
-2.1 |
0.311 |
1 |
0 |
0 |
0.034 |
58 |
|
G |
5 |
2 |
2598 |
◊ |
E |
x-1,y,z |
1_455 |
8 |
4 |
2882 |
70.0 |
-2.0 |
0.311 |
1 |
0 |
0 |
0.034 |
| Average: |
73.1 |
-2.0 |
0.312 |
1 |
0 |
0 |
0.034 |
| 28 |
59 |
|
[MPD]B:102 |
6 |
1 |
282 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
2725 |
73.4 |
-4.9 |
0.530 |
0 |
0 |
0 |
0.000 |
| 29 |
60 |
|
G |
7 |
2 |
2598 |
◊ |
F |
x-1/2,-y+1/2,-z+1 |
4_456 |
7 |
4 |
2544 |
71.5 |
-1.1 |
0.500 |
0 |
0 |
0 |
0.001 |
| 30 |
61 |
|
[SO4]L:102 |
4 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
12 |
5 |
2677 |
71.1 |
-9.8 |
0.811 |
3 |
0 |
0 |
0.203 |
| 31 |
62 |
|
[SO4]G:102 |
4 |
1 |
185 |
f |
F |
x-1/2,-y+1/2,-z+1 |
4_456 |
15 |
7 |
2544 |
69.6 |
-8.8 |
0.826 |
4 |
0 |
0 |
0.277 |
| 32 |
63 |
|
[SO4]J:103 |
4 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
7 |
4 |
2753 |
69.0 |
-8.3 |
0.932 |
2 |
0 |
0 |
0.140 |
| 33 |
64 |
|
[MPD]J:104 |
5 |
1 |
279 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
2893 |
68.9 |
-4.6 |
0.541 |
0 |
0 |
0 |
0.000 |
| 34 |
65 |
|
[SO4]H:101 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
2725 |
68.9 |
-9.2 |
0.878 |
4 |
0 |
0 |
0.232 |
| 35 |
66 |
|
[SO4]J:102 |
4 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
2753 |
68.1 |
-9.1 |
0.885 |
4 |
0 |
0 |
0.166 |
| 36 |
67 |
|
[SO4]D:101 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
2894 |
67.6 |
-7.9 |
0.894 |
2 |
0 |
0 |
0.122 |
| 37 |
68 |
|
[SO4]H:103 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
2725 |
66.1 |
-8.3 |
0.931 |
2 |
0 |
0 |
0.194 |
| 38 |
69 |
|
C |
13 |
5 |
2893 |
◊ |
[SO4]G:102 |
-x-1,y-1/2,-z+1/2 |
3_445 |
5 |
1 |
185 |
64.5 |
-8.0 |
0.881 |
3 |
0 |
0 |
0.245 |
| 39 |
70 |
|
[SO4]K:101 |
5 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
10 |
3 |
2753 |
63.3 |
-6.3 |
0.940 |
3 |
0 |
0 |
0.000 |
| 40 |
71 |
|
J |
8 |
3 |
2753 |
◊ |
F |
-x-1/2,-y,z-1/2 |
2_454 |
6 |
3 |
2544 |
61.9 |
-2.0 |
0.270 |
0 |
0 |
0 |
0.000 |
72 |
|
L |
6 |
3 |
2677 |
◊ |
D |
x-1,y,z |
1_455 |
6 |
3 |
2598 |
50.6 |
-1.6 |
0.309 |
0 |
0 |
0 |
0.000 |
73 |
|
H |
5 |
3 |
2725 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
2538 |
33.5 |
-1.1 |
0.359 |
0 |
0 |
0 |
0.000 |
74 |
|
K |
5 |
3 |
2682 |
◊ |
E |
x,y,z |
1_555 |
3 |
3 |
2882 |
25.0 |
-0.8 |
0.410 |
0 |
0 |
0 |
0.000 |
75 |
|
I |
3 |
2 |
2709 |
◊ |
A |
x-1,y,z |
1_455 |
2 |
2 |
2894 |
9.7 |
-0.3 |
0.517 |
0 |
0 |
0 |
0.000 |
76 |
|
C |
1 |
1 |
2893 |
◊ |
G |
-x-3/2,-y,z-1/2 |
2_354 |
1 |
1 |
2598 |
8.1 |
-0.3 |
0.342 |
0 |
0 |
0 |
0.000 |
| Average: |
31.5 |
-1.0 |
0.368 |
0 |
0 |
0 |
0.000 |
| 41 |
77 |
|
[SO4]L:106 |
4 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
8 |
4 |
2677 |
61.9 |
-7.8 |
0.911 |
4 |
0 |
0 |
0.173 |
| 42 |
78 |
|
F |
7 |
4 |
2544 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
2538 |
61.4 |
-1.9 |
0.270 |
0 |
0 |
0 |
0.000 |
79 |
|
D |
7 |
3 |
2598 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
2538 |
55.5 |
-2.1 |
0.340 |
0 |
0 |
0 |
0.000 |
80 |
|
D |
5 |
4 |
2598 |
◊ |
F |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
2544 |
28.5 |
-1.5 |
0.167 |
0 |
0 |
0 |
0.000 |
| Average: |
48.5 |
-1.9 |
0.259 |
0 |
0 |
0 |
0.000 |
| 43 |
81 |
|
[SO4]K:101 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
6 |
4 |
2682 |
60.2 |
-7.2 |
0.930 |
4 |
0 |
0 |
0.164 |
| 44 |
82 |
|
[SO4]L:101 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
6 |
3 |
2598 |
59.8 |
-7.0 |
0.936 |
3 |
0 |
0 |
0.177 |
| 45 |
83 |
|
I |
6 |
4 |
2709 |
f |
[SO4]H:102 |
-x-3/2,-y,z-1/2 |
2_354 |
4 |
1 |
185 |
59.8 |
-7.5 |
0.918 |
3 |
0 |
0 |
0.135 |
| 46 |
84 |
|
[MPD]J:104 |
3 |
1 |
279 |
◊ |
F |
-x-1/2,-y,z-1/2 |
2_454 |
7 |
3 |
2544 |
56.8 |
-3.8 |
0.618 |
0 |
0 |
0 |
0.000 |
| 47 |
85 |
|
[SO4]H:102 |
5 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
2725 |
56.6 |
-6.8 |
0.863 |
2 |
0 |
0 |
0.000 |
| 48 |
86 |
|
K |
8 |
2 |
2682 |
◊ |
[SO4]L:103 |
-x-2,y-1/2,-z+1/2 |
3_345 |
4 |
1 |
185 |
56.2 |
-6.8 |
0.876 |
2 |
0 |
0 |
0.000 |
| 49 |
87 |
|
[SO4]G:101 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
6 |
3 |
2598 |
55.7 |
-6.9 |
0.955 |
4 |
0 |
0 |
0.184 |
| 50 |
88 |
|
[SO4]L:101 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
7 |
2 |
2677 |
54.6 |
-7.0 |
0.831 |
1 |
0 |
0 |
0.000 |
| 51 |
89 |
|
[SO4]I:101 |
4 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
6 |
3 |
2709 |
54.4 |
-6.4 |
0.945 |
5 |
0 |
0 |
0.132 |
| 52 |
90 |
|
[MPD]B:102 |
4 |
1 |
282 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
2538 |
52.7 |
-3.6 |
0.632 |
0 |
0 |
0 |
0.011 |
| 53 |
91 |
|
C |
5 |
3 |
2893 |
◊ |
[SO4]G:101 |
-x-1/2,-y,z-1/2 |
2_454 |
4 |
1 |
185 |
52.3 |
-6.3 |
0.745 |
1 |
0 |
0 |
0.000 |
| 54 |
92 |
|
[SO4]L:106 |
4 |
1 |
186 |
◊ |
F |
x-1,y,z |
1_455 |
5 |
2 |
2544 |
52.2 |
-6.7 |
0.855 |
3 |
0 |
0 |
0.000 |
| 55 |
93 |
|
[SO4]J:102 |
5 |
1 |
185 |
◊ |
G |
-x-3/2,-y,z-1/2 |
2_354 |
7 |
3 |
2598 |
50.3 |
-6.8 |
0.897 |
3 |
0 |
0 |
0.000 |
| 56 |
94 |
|
[SO4]L:102 |
5 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
7 |
3 |
2709 |
50.2 |
-6.9 |
0.859 |
2 |
0 |
0 |
0.000 |
| 57 |
95 |
|
[SO4]L:104 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
2677 |
49.6 |
-6.6 |
0.609 |
0 |
0 |
0 |
0.000 |
| 58 |
96 |
|
[SO4]D:101 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
2598 |
49.5 |
-6.1 |
0.935 |
3 |
0 |
0 |
0.102 |
| 59 |
97 |
|
[SO4]E:101 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
6 |
3 |
2882 |
49.3 |
-5.9 |
0.785 |
2 |
0 |
0 |
0.094 |
| 60 |
98 |
|
[SO4]H:101 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
2682 |
48.8 |
-6.8 |
0.861 |
2 |
0 |
0 |
0.000 |
| 61 |
99 |
|
K |
5 |
3 |
2682 |
◊ |
[SO4]E:101 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
47.4 |
-5.5 |
0.945 |
2 |
0 |
0 |
0.000 |
| 62 |
100 |
|
J |
6 |
2 |
2753 |
◊ |
G |
-x-1,y-1/2,-z+1/2 |
3_445 |
5 |
3 |
2598 |
47.4 |
-1.1 |
0.451 |
0 |
0 |
0 |
0.000 |
| 63 |
101 |
|
[SO4]L:101 |
5 |
1 |
185 |
◊ |
F |
x-1,y,z |
1_455 |
6 |
4 |
2544 |
46.7 |
-5.5 |
0.891 |
1 |
0 |
0 |
0.000 |
| 64 |
102 |
|
[SO4]L:104 |
5 |
1 |
185 |
f |
A |
x-1,y,z |
1_455 |
5 |
3 |
2894 |
46.7 |
-6.7 |
0.602 |
0 |
0 |
0 |
0.092 |
| 65 |
103 |
|
[SO4]B:101 |
4 |
1 |
183 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
3 |
2 |
2894 |
46.0 |
-4.7 |
0.936 |
2 |
0 |
0 |
0.000 |
| 66 |
104 |
|
J |
5 |
1 |
2753 |
◊ |
C |
x-1,y,z |
1_455 |
3 |
1 |
2893 |
45.9 |
-0.0 |
0.427 |
0 |
0 |
0 |
0.000 |
105 |
|
H |
5 |
1 |
2725 |
◊ |
E |
x-1,y,z |
1_455 |
3 |
1 |
2882 |
44.5 |
0.0 |
0.433 |
0 |
0 |
0 |
0.000 |
106 |
|
L |
5 |
1 |
2677 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
2894 |
34.2 |
0.6 |
0.803 |
0 |
0 |
0 |
0.000 |
| Average: |
41.5 |
0.2 |
0.554 |
0 |
0 |
0 |
0.000 |
| 67 |
107 |
|
[SO4]I:101 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
2894 |
45.7 |
-5.5 |
0.843 |
2 |
0 |
0 |
0.000 |
| 68 |
108 |
|
C |
5 |
2 |
2893 |
◊ |
[SO4]F:101 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
186 |
45.1 |
-4.8 |
0.930 |
2 |
0 |
0 |
0.000 |
| 69 |
109 |
|
E |
4 |
2 |
2882 |
◊ |
[SO4]D:102 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
185 |
43.8 |
-4.5 |
0.927 |
2 |
0 |
0 |
0.000 |
| 70 |
110 |
|
[SO4]L:104 |
4 |
1 |
185 |
◊ |
D |
x-1,y,z |
1_455 |
5 |
3 |
2598 |
41.9 |
-5.7 |
0.609 |
0 |
0 |
0 |
0.078 |
| 71 |
111 |
|
[SO4]L:105 |
4 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
2677 |
41.3 |
-3.5 |
0.977 |
2 |
0 |
0 |
0.000 |
| 72 |
112 |
|
[SO4]J:103 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
2538 |
40.2 |
-4.9 |
0.838 |
1 |
0 |
0 |
0.000 |
| 73 |
113 |
|
K |
7 |
1 |
2682 |
◊ |
[SO4]A:101 |
-x-1,y-1/2,-z+1/2 |
3_445 |
4 |
1 |
184 |
39.0 |
-4.9 |
0.724 |
0 |
0 |
0 |
0.046 |
| 74 |
114 |
|
[SO4]D:101 |
3 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
2709 |
38.2 |
-4.8 |
0.519 |
0 |
0 |
0 |
0.000 |
| 75 |
115 |
|
[SO4]G:102 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
2598 |
38.0 |
-2.7 |
0.973 |
2 |
0 |
0 |
0.004 |
| 76 |
116 |
|
[MPD]B:102 |
2 |
1 |
282 |
◊ |
K |
x,y,z |
1_555 |
6 |
3 |
2682 |
37.2 |
-2.5 |
0.649 |
0 |
0 |
0 |
0.000 |
| 77 |
117 |
|
D |
5 |
2 |
2598 |
◊ |
[SO4]H:102 |
-x-1/2,-y,z-1/2 |
2_454 |
4 |
1 |
185 |
36.9 |
-3.9 |
0.909 |
1 |
0 |
0 |
0.000 |
| 78 |
118 |
|
G |
2 |
1 |
2598 |
◊ |
[SO4]E:101 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
36.9 |
-4.6 |
0.438 |
0 |
0 |
0 |
0.065 |
| 79 |
119 |
|
D |
6 |
2 |
2598 |
◊ |
[SO4]H:103 |
-x-1/2,-y,z-1/2 |
2_454 |
4 |
1 |
184 |
36.6 |
-4.3 |
0.853 |
1 |
0 |
0 |
0.000 |
| 80 |
120 |
|
[SO4]J:101 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
2893 |
34.3 |
-3.3 |
0.941 |
1 |
0 |
0 |
0.000 |
| 81 |
121 |
|
[SO4]K:101 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
2538 |
33.6 |
-3.4 |
0.915 |
2 |
0 |
0 |
0.000 |
| 82 |
122 |
|
[MPD]J:104 |
1 |
1 |
279 |
◊ |
G |
-x-3/2,-y,z-1/2 |
2_354 |
5 |
3 |
2598 |
32.1 |
-2.2 |
0.464 |
0 |
0 |
0 |
0.000 |
| 83 |
123 |
|
J |
7 |
4 |
2753 |
◊ |
[SO4]G:101 |
-x-3/2,-y,z-1/2 |
2_354 |
2 |
1 |
185 |
31.3 |
-4.1 |
0.864 |
0 |
0 |
0 |
0.000 |
| 84 |
124 |
|
K |
2 |
1 |
2682 |
◊ |
[SO4]L:105 |
-x-2,y-1/2,-z+1/2 |
3_345 |
3 |
1 |
186 |
31.0 |
-2.9 |
0.967 |
1 |
0 |
0 |
0.032 |
| 85 |
125 |
|
[SO4]L:104 |
2 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
2709 |
30.9 |
-4.5 |
0.668 |
0 |
0 |
0 |
0.000 |
| 86 |
126 |
|
[SO4]H:101 |
4 |
1 |
185 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
5 |
1 |
2894 |
29.6 |
-2.3 |
0.935 |
0 |
0 |
0 |
0.000 |
| 87 |
127 |
|
[SO4]J:102 |
4 |
1 |
185 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
2893 |
28.4 |
-2.1 |
0.950 |
0 |
0 |
0 |
0.000 |
| 88 |
128 |
|
[SO4]I:101 |
3 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
5 |
3 |
2677 |
27.8 |
-3.3 |
0.893 |
0 |
0 |
0 |
0.000 |
| 89 |
129 |
|
E |
5 |
1 |
2882 |
◊ |
[SO4]L:102 |
-x-1,y-1/2,-z+1/2 |
3_445 |
4 |
1 |
185 |
27.6 |
-2.3 |
0.932 |
0 |
0 |
0 |
0.000 |
| 90 |
130 |
|
[SO4]B:101 |
4 |
1 |
183 |
◊ |
K |
x,y,z |
1_555 |
5 |
1 |
2682 |
27.3 |
-3.4 |
0.728 |
0 |
0 |
0 |
0.000 |
| 91 |
131 |
|
H |
6 |
3 |
2725 |
◊ |
[SO4]E:101 |
x-1,y,z |
1_455 |
3 |
1 |
185 |
27.1 |
-3.4 |
0.883 |
0 |
0 |
0 |
0.048 |
| 92 |
132 |
|
I |
5 |
1 |
2709 |
◊ |
[SO4]D:102 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
25.6 |
-3.1 |
0.743 |
0 |
0 |
0 |
0.000 |
| 93 |
133 |
|
[SO4]J:101 |
3 |
1 |
185 |
◊ |
G |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
2598 |
24.9 |
-3.3 |
0.544 |
0 |
0 |
0 |
0.003 |
| 94 |
134 |
|
G |
3 |
1 |
2598 |
◊ |
[SO4]F:101 |
x-1,y,z |
1_455 |
4 |
1 |
186 |
23.1 |
-2.8 |
0.711 |
0 |
0 |
0 |
0.000 |
| 95 |
135 |
|
[SO4]A:101 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
2598 |
21.8 |
-2.8 |
0.796 |
0 |
0 |
0 |
0.038 |
| 96 |
136 |
|
K |
2 |
2 |
2682 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
2753 |
21.1 |
1.1 |
0.896 |
0 |
0 |
0 |
0.000 |
137 |
|
L |
3 |
1 |
2677 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
2598 |
9.6 |
0.0 |
0.703 |
0 |
0 |
0 |
0.000 |
138 |
|
I |
2 |
2 |
2709 |
◊ |
H |
-x-3/2,-y,z-1/2 |
2_354 |
2 |
2 |
2725 |
4.5 |
-0.0 |
0.648 |
0 |
0 |
0 |
0.000 |
| Average: |
11.7 |
0.4 |
0.749 |
0 |
0 |
0 |
0.000 |
| 97 |
139 |
|
[SO4]J:103 |
1 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
2893 |
20.4 |
-2.5 |
0.781 |
1 |
0 |
0 |
0.000 |
| 98 |
140 |
|
[SO4]I:101 |
3 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
2682 |
14.8 |
-2.0 |
0.702 |
0 |
0 |
0 |
0.000 |
| 99 |
141 |
|
[SO4]D:101 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
2893 |
14.0 |
-1.9 |
0.564 |
0 |
0 |
0 |
0.000 |
| 100 |
142 |
|
[SO4]K:101 |
2 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
2677 |
13.5 |
-1.7 |
0.795 |
0 |
0 |
0 |
0.031 |
| 101 |
143 |
|
[SO4]J:103 |
2 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
2598 |
13.1 |
-1.7 |
0.501 |
0 |
0 |
0 |
0.000 |
| 102 |
144 |
|
[SO4]J:102 |
4 |
1 |
185 |
◊ |
C |
x-1,y,z |
1_455 |
2 |
1 |
2893 |
12.1 |
-1.3 |
0.639 |
0 |
0 |
0 |
0.012 |
| 103 |
145 |
|
I |
1 |
1 |
2709 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
2598 |
11.3 |
-0.1 |
0.489 |
0 |
0 |
0 |
0.000 |
146 |
|
K |
1 |
1 |
2682 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
2538 |
9.7 |
-0.0 |
0.515 |
0 |
0 |
0 |
0.000 |
| Average: |
10.5 |
-0.1 |
0.502 |
0 |
0 |
0 |
0.000 |
| 104 |
147 |
|
J |
5 |
2 |
2753 |
◊ |
[SO4]H:102 |
-x-3/2,-y,z-1/2 |
2_354 |
1 |
1 |
185 |
11.2 |
-1.4 |
0.739 |
0 |
0 |
0 |
0.022 |
| 105 |
148 |
|
[SO4]H:101 |
4 |
1 |
185 |
◊ |
E |
x-1,y,z |
1_455 |
2 |
1 |
2882 |
10.9 |
-1.1 |
0.655 |
0 |
0 |
0 |
0.015 |
| 106 |
149 |
|
[SO4]D:102 |
1 |
1 |
185 |
◊ |
H |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
2725 |
10.5 |
-0.8 |
0.873 |
0 |
0 |
0 |
0.000 |
| 107 |
150 |
|
H |
3 |
1 |
2725 |
◊ |
C |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
2893 |
10.5 |
0.1 |
0.605 |
0 |
0 |
0 |
0.000 |
| 108 |
151 |
|
[SO4]L:105 |
1 |
1 |
186 |
◊ |
[SO4]L:103 |
x,y,z |
1_555 |
1 |
1 |
185 |
9.6 |
-2.3 |
0.800 |
0 |
0 |
0 |
0.000 |
| 109 |
152 |
|
[SO4]H:103 |
2 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
2882 |
9.4 |
-1.1 |
0.870 |
0 |
0 |
0 |
0.000 |
| 110 |
153 |
|
I |
2 |
1 |
2709 |
◊ |
[SO4]G:101 |
-x-3/2,-y,z-1/2 |
2_354 |
3 |
1 |
185 |
9.1 |
-1.0 |
0.695 |
0 |
0 |
0 |
0.000 |
| 111 |
154 |
|
[SO4]H:103 |
1 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
2544 |
8.3 |
-1.1 |
0.532 |
0 |
0 |
0 |
0.000 |
| 112 |
155 |
|
K |
2 |
1 |
2682 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
1 |
1 |
2709 |
7.4 |
-0.2 |
0.419 |
0 |
0 |
0 |
0.000 |
| 113 |
156 |
|
[SO4]L:102 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
2894 |
6.1 |
-0.4 |
0.875 |
0 |
0 |
0 |
0.000 |
| 114 |
157 |
|
[SO4]L:101 |
1 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
2725 |
5.6 |
-0.7 |
0.672 |
0 |
0 |
0 |
0.015 |
| 115 |
158 |
|
[SO4]L:106 |
1 |
1 |
186 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
2894 |
4.6 |
-0.5 |
0.759 |
0 |
0 |
0 |
0.000 |
| 116 |
159 |
|
[SO4]L:103 |
1 |
1 |
185 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
2894 |
4.5 |
-0.4 |
0.821 |
0 |
0 |
0 |
0.000 |
| 117 |
160 |
|
[SO4]H:101 |
1 |
1 |
185 |
◊ |
[SO4]E:101 |
x-1,y,z |
1_455 |
1 |
1 |
185 |
3.5 |
-0.8 |
1.000 |
0 |
0 |
0 |
0.012 |
| 118 |
161 |
|
K |
1 |
1 |
2682 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
2598 |
3.0 |
0.0 |
0.712 |
0 |
0 |
0 |
0.000 |
| 119 |
162 |
|
[SO4]J:102 |
1 |
1 |
185 |
◊ |
[SO4]G:101 |
-x-3/2,-y,z-1/2 |
2_354 |
1 |
1 |
185 |
2.7 |
-0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 120 |
163 |
|
E |
1 |
1 |
2882 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
2894 |
2.6 |
-0.1 |
0.520 |
0 |
0 |
0 |
0.000 |
| 121 |
164 |
|
E |
1 |
1 |
2882 |
◊ |
[SO4]A:101 |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
184 |
2.0 |
-0.2 |
0.830 |
0 |
0 |
0 |
0.000 |
| 122 |
165 |
|
[SO4]L:102 |
1 |
1 |
185 |
◊ |
[SO4]I:101 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.8 |
-0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 123 |
166 |
|
[SO4]B:101 |
1 |
1 |
183 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
2753 |
0.3 |
-0.0 |
0.819 |
0 |
0 |
0 |
0.000 |
| 124 |
167 |
|
[SO4]L:106 |
1 |
1 |
186 |
◊ |
[SO4]L:105 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.1 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|