## |
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 |
678 |
145 |
32307 |
◊ |
I |
x,y,z |
1_555 |
671 |
145 |
32340 |
6467.1 |
-65.6 |
0.986 |
372 |
0 |
0 |
0.806 |
2 |
2 |
|
F |
236 |
56 |
7781 |
◊ |
E |
x,y,z |
1_555 |
269 |
58 |
8620 |
2520.5 |
-40.9 |
0.052 |
21 |
4 |
0 |
1.000 |
3 |
|
B |
233 |
53 |
6976 |
◊ |
A |
x,y,z |
1_555 |
249 |
59 |
8638 |
2418.1 |
-40.4 |
0.046 |
20 |
2 |
0 |
1.000 |
Average: |
2469.3 |
-40.7 |
0.049 |
21 |
3 |
0 |
1.000 |
3 |
4 |
|
D |
257 |
64 |
8242 |
◊ |
C |
x,y,z |
1_555 |
249 |
61 |
8884 |
2494.1 |
-45.8 |
0.020 |
20 |
6 |
0 |
0.703 |
5 |
|
H |
255 |
64 |
8294 |
◊ |
G |
x,y,z |
1_555 |
246 |
60 |
8847 |
2486.1 |
-46.7 |
0.020 |
22 |
7 |
0 |
0.703 |
Average: |
2490.1 |
-46.2 |
0.020 |
21 |
7 |
0 |
0.703 |
4 |
6 |
|
J |
107 |
22 |
32307 |
◊ |
A |
x,y,z |
1_555 |
82 |
23 |
8638 |
803.2 |
-4.4 |
0.828 |
11 |
0 |
0 |
0.221 |
7 |
|
I |
100 |
19 |
32340 |
◊ |
E |
x,y,z |
1_555 |
75 |
21 |
8620 |
756.4 |
-7.1 |
0.770 |
10 |
0 |
0 |
0.221 |
Average: |
779.8 |
-5.7 |
0.799 |
11 |
0 |
0 |
0.221 |
5 |
8 |
|
I |
94 |
19 |
32340 |
◊ |
A |
x,y,z |
1_555 |
78 |
24 |
8638 |
717.9 |
-9.8 |
0.641 |
12 |
0 |
0 |
0.437 |
9 |
|
J |
88 |
17 |
32307 |
◊ |
E |
x,y,z |
1_555 |
74 |
22 |
8620 |
674.2 |
-13.6 |
0.516 |
12 |
0 |
0 |
0.437 |
Average: |
696.1 |
-11.7 |
0.578 |
12 |
0 |
0 |
0.437 |
6 |
10 |
|
C |
62 |
16 |
8884 |
◊ |
E |
x,y,z |
1_555 |
64 |
20 |
8620 |
663.7 |
-8.2 |
0.289 |
7 |
0 |
0 |
1.000 |
11 |
|
G |
62 |
16 |
8847 |
◊ |
A |
x,y,z |
1_555 |
64 |
20 |
8638 |
660.4 |
-7.8 |
0.298 |
8 |
0 |
0 |
1.000 |
Average: |
662.1 |
-8.0 |
0.293 |
8 |
0 |
0 |
1.000 |
7 |
12 |
|
E |
57 |
15 |
8620 |
◊ |
A |
x,y,z |
1_555 |
53 |
14 |
8638 |
595.6 |
-9.6 |
0.222 |
2 |
4 |
0 |
0.083 |
8 |
13 |
|
D |
51 |
12 |
8242 |
◊ |
B |
x,y,z |
1_555 |
53 |
12 |
6976 |
488.9 |
-1.6 |
0.705 |
6 |
4 |
0 |
0.064 |
14 |
|
H |
51 |
12 |
8294 |
◊ |
F |
x,y,z |
1_555 |
52 |
12 |
7781 |
488.0 |
-1.0 |
0.693 |
6 |
2 |
0 |
0.064 |
Average: |
488.4 |
-1.3 |
0.699 |
6 |
3 |
0 |
0.064 |
9 |
15 |
|
I |
65 |
14 |
32340 |
◊ |
D |
x,y,z |
1_555 |
49 |
16 |
8242 |
464.0 |
-10.5 |
0.480 |
13 |
0 |
0 |
0.323 |
16 |
|
J |
59 |
14 |
32307 |
◊ |
H |
x,y,z |
1_555 |
45 |
14 |
8294 |
458.2 |
-9.4 |
0.472 |
13 |
0 |
0 |
0.323 |
Average: |
461.1 |
-9.9 |
0.476 |
13 |
0 |
0 |
0.323 |
10 |
17 |
|
I |
61 |
14 |
32340 |
◊ |
G |
x,y,z |
1_555 |
44 |
16 |
8847 |
441.4 |
-5.6 |
0.605 |
12 |
0 |
0 |
0.107 |
18 |
|
J |
58 |
13 |
32307 |
◊ |
C |
x,y,z |
1_555 |
42 |
16 |
8884 |
425.5 |
-5.5 |
0.637 |
11 |
0 |
0 |
0.107 |
Average: |
433.4 |
-5.6 |
0.621 |
12 |
0 |
0 |
0.107 |
11 |
19 |
|
J |
58 |
10 |
32307 |
◊ |
B |
x,y,z |
1_555 |
48 |
17 |
6976 |
435.0 |
-8.3 |
0.512 |
8 |
0 |
0 |
0.175 |
20 |
|
I |
40 |
8 |
32340 |
◊ |
F |
x,y,z |
1_555 |
44 |
15 |
7781 |
351.8 |
-8.0 |
0.397 |
7 |
0 |
0 |
0.175 |
Average: |
393.4 |
-8.2 |
0.454 |
8 |
0 |
0 |
0.175 |
12 |
21 |
|
G |
40 |
14 |
8847 |
◊ |
B |
x,y,z |
1_555 |
48 |
12 |
6976 |
385.0 |
-4.3 |
0.346 |
5 |
0 |
0 |
0.086 |
22 |
|
C |
46 |
15 |
8884 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
7781 |
378.7 |
-4.6 |
0.340 |
5 |
0 |
0 |
0.086 |
Average: |
381.9 |
-4.5 |
0.343 |
5 |
0 |
0 |
0.086 |
13 |
23 |
|
I |
48 |
9 |
32340 |
◊ |
C |
x,y,z |
1_555 |
46 |
12 |
8884 |
380.7 |
-4.8 |
0.617 |
6 |
0 |
0 |
0.143 |
24 |
|
J |
46 |
9 |
32307 |
◊ |
G |
x,y,z |
1_555 |
45 |
12 |
8847 |
375.4 |
-3.0 |
0.692 |
6 |
0 |
0 |
0.143 |
Average: |
378.0 |
-3.9 |
0.655 |
6 |
0 |
0 |
0.143 |
14 |
25 |
|
J |
38 |
7 |
32307 |
◊ |
D |
x,y,z |
1_555 |
29 |
10 |
8242 |
316.2 |
-3.6 |
0.634 |
4 |
0 |
0 |
0.071 |
26 |
|
I |
39 |
8 |
32340 |
◊ |
H |
x,y,z |
1_555 |
35 |
11 |
8294 |
313.4 |
-2.8 |
0.679 |
6 |
0 |
0 |
0.071 |
Average: |
314.8 |
-3.2 |
0.657 |
5 |
0 |
0 |
0.071 |
15 |
27 |
|
F |
24 |
8 |
7781 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
35 |
9 |
8884 |
288.1 |
0.0 |
0.666 |
2 |
5 |
0 |
0.008 |
16 |
28 |
|
F |
30 |
8 |
7781 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
32 |
8 |
8242 |
284.8 |
-0.9 |
0.614 |
3 |
1 |
0 |
0.013 |
17 |
29 |
|
H |
35 |
10 |
8294 |
◊ |
B |
x,y,z |
1_555 |
32 |
8 |
6976 |
278.9 |
-0.3 |
0.706 |
6 |
1 |
0 |
0.041 |
30 |
|
D |
32 |
10 |
8242 |
◊ |
F |
x,y,z |
1_555 |
27 |
7 |
7781 |
238.8 |
-0.4 |
0.677 |
4 |
1 |
0 |
0.041 |
Average: |
258.9 |
-0.3 |
0.692 |
5 |
1 |
0 |
0.041 |
18 |
31 |
|
J |
43 |
12 |
32307 |
◊ |
F |
x,y,z |
1_555 |
28 |
11 |
7781 |
261.8 |
-2.7 |
0.663 |
3 |
0 |
0 |
0.041 |
32 |
|
I |
41 |
11 |
32340 |
◊ |
B |
x,y,z |
1_555 |
27 |
10 |
6976 |
259.4 |
-1.8 |
0.721 |
3 |
0 |
0 |
0.041 |
Average: |
260.6 |
-2.3 |
0.692 |
3 |
0 |
0 |
0.041 |
19 |
33 |
|
G |
24 |
7 |
8847 |
◊ |
C |
x,y,z |
1_555 |
19 |
6 |
8884 |
163.8 |
1.5 |
0.796 |
2 |
0 |
0 |
0.000 |
20 |
34 |
|
J |
15 |
3 |
32307 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
15 |
4 |
8242 |
118.1 |
-1.9 |
0.560 |
0 |
0 |
0 |
0.010 |
21 |
35 |
|
J |
14 |
3 |
32307 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
12 |
3 |
8638 |
116.1 |
-1.3 |
0.578 |
2 |
0 |
0 |
0.000 |
22 |
36 |
|
E |
14 |
5 |
8620 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
9 |
3 |
8884 |
103.4 |
1.1 |
0.767 |
3 |
0 |
0 |
0.001 |
23 |
37 |
|
[SO4]H:1103 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
8294 |
86.2 |
-13.4 |
0.800 |
4 |
0 |
0 |
0.533 |
24 |
38 |
|
J |
14 |
2 |
32307 |
◊ |
I |
x-1/2,-y-1/2,-z+1 |
4_446 |
15 |
2 |
32340 |
79.3 |
2.4 |
0.840 |
0 |
0 |
0 |
0.000 |
25 |
39 |
|
I |
11 |
3 |
32340 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
4 |
8242 |
78.1 |
-2.3 |
0.246 |
0 |
0 |
0 |
0.006 |
26 |
40 |
|
I |
11 |
3 |
32340 |
◊ |
J |
x-1/2,-y-1/2,-z+1 |
4_446 |
10 |
4 |
32307 |
73.4 |
-0.8 |
0.596 |
0 |
0 |
0 |
0.000 |
27 |
41 |
|
J |
9 |
1 |
32307 |
x |
J |
x-1/2,-y-1/2,-z+1 |
4_446 |
11 |
1 |
32307 |
69.7 |
1.5 |
0.768 |
0 |
0 |
0 |
0.000 |
28 |
42 |
|
E |
9 |
3 |
8620 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
8 |
4 |
8242 |
68.8 |
0.3 |
0.719 |
0 |
0 |
0 |
0.000 |
29 |
43 |
|
[SO4]C:1101 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
8242 |
68.0 |
-9.4 |
0.712 |
2 |
0 |
0 |
0.205 |
30 |
44 |
|
[SO4]H:1102 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
8294 |
62.7 |
-8.8 |
0.770 |
2 |
0 |
0 |
0.341 |
31 |
45 |
|
D |
5 |
2 |
8242 |
◊ |
G |
x,y,z |
1_555 |
7 |
3 |
8847 |
58.1 |
-0.6 |
0.433 |
1 |
0 |
0 |
0.014 |
46 |
|
H |
5 |
2 |
8294 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
8884 |
56.4 |
-0.5 |
0.463 |
1 |
0 |
0 |
0.014 |
Average: |
57.3 |
-0.5 |
0.448 |
1 |
0 |
0 |
0.014 |
32 |
47 |
|
[MN]I:1003 |
1 |
1 |
123 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
32340 |
57.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.148 |
48 |
|
[MN]J:1010 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
32307 |
56.8 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.148 |
Average: |
57.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.148 |
33 |
49 |
|
H |
8 |
2 |
8294 |
◊ |
I |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
32340 |
56.0 |
-2.3 |
0.329 |
0 |
0 |
0 |
0.010 |
34 |
50 |
|
[MN]I:1008 |
1 |
1 |
123 |
f |
I |
x,y,z |
1_555 |
9 |
3 |
32340 |
54.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.125 |
51 |
|
[MN]J:1007 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
32307 |
52.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.125 |
Average: |
53.5 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.125 |
35 |
52 |
|
[MN]I:1011 |
1 |
1 |
123 |
f |
I |
x,y,z |
1_555 |
9 |
3 |
32340 |
54.1 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.111 |
53 |
|
[MN]J:1005 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
10 |
3 |
32307 |
49.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
Average: |
51.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.111 |
36 |
54 |
|
[SO4]H:1102 |
5 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
9 |
4 |
8847 |
53.7 |
-7.8 |
0.730 |
3 |
0 |
0 |
0.099 |
37 |
55 |
|
[MN]I:1009 |
1 |
1 |
123 |
f |
I |
x,y,z |
1_555 |
9 |
3 |
32340 |
52.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.117 |
56 |
|
[MN]J:1004 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
32307 |
52.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.117 |
Average: |
52.3 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.117 |
38 |
57 |
|
[SO4]C:1101 |
5 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
8884 |
50.3 |
-7.5 |
0.737 |
3 |
0 |
0 |
0.112 |
39 |
58 |
|
[MN]E:1001 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
8620 |
48.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.164 |
40 |
59 |
|
[MN]J:1006 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
32307 |
47.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.066 |
41 |
60 |
|
[MN]I:1014 |
1 |
1 |
123 |
f |
I |
x,y,z |
1_555 |
9 |
3 |
32340 |
46.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.062 |
61 |
|
[MN]J:1012 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
32307 |
41.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.062 |
Average: |
43.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.062 |
42 |
62 |
|
H |
4 |
2 |
8294 |
◊ |
J |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
2 |
32307 |
41.0 |
0.1 |
0.599 |
1 |
0 |
0 |
0.000 |
43 |
63 |
|
G |
3 |
2 |
8847 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
7 |
2 |
32340 |
37.5 |
-0.6 |
0.555 |
1 |
0 |
0 |
0.000 |
44 |
64 |
|
[MN]H:1013 |
1 |
1 |
123 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
8294 |
37.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.072 |
65 |
|
[MN]E:1001 |
1 |
1 |
123 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
9 |
4 |
8242 |
36.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.072 |
Average: |
36.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.072 |
45 |
66 |
|
[MN]J:1012 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
7 |
2 |
32340 |
33.8 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.009 |
67 |
|
[MN]I:1014 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
7 |
2 |
32307 |
33.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.009 |
Average: |
33.6 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.009 |
46 |
68 |
|
G |
5 |
3 |
8847 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
8620 |
33.7 |
1.1 |
0.842 |
0 |
0 |
0 |
0.000 |
69 |
|
C |
1 |
1 |
8884 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8638 |
2.8 |
0.1 |
0.786 |
0 |
0 |
0 |
0.000 |
Average: |
18.3 |
0.6 |
0.814 |
0 |
0 |
0 |
0.000 |
47 |
70 |
|
[MN]I:1002 |
1 |
1 |
123 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
32307 |
33.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.039 |
48 |
71 |
|
I |
8 |
3 |
32340 |
◊ |
J |
-x-1,y-1/2,-z+1/2 |
3_445 |
5 |
2 |
32307 |
32.1 |
-2.2 |
0.395 |
0 |
0 |
0 |
0.000 |
49 |
72 |
|
I |
5 |
2 |
32340 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
6976 |
30.0 |
1.3 |
0.796 |
0 |
0 |
0 |
0.000 |
50 |
73 |
|
[MN]I:1003 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
32307 |
28.5 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.011 |
74 |
|
[MN]J:1010 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
32340 |
24.8 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.011 |
Average: |
26.7 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.011 |
51 |
75 |
|
[MN]I:1002 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
32340 |
27.8 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.005 |
52 |
76 |
|
J |
3 |
2 |
32307 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
8884 |
26.3 |
-1.1 |
0.403 |
0 |
0 |
0 |
0.006 |
53 |
77 |
|
I |
4 |
2 |
32340 |
◊ |
[MN]J:1005 |
-x-1,y-1/2,-z+1/2 |
3_445 |
1 |
1 |
123 |
25.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
54 |
78 |
|
[MN]J:1015 |
1 |
1 |
123 |
f |
[SO4]C:1101 |
x,y,z |
1_555 |
2 |
1 |
184 |
23.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.079 |
55 |
79 |
|
[MN]J:1005 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
32340 |
22.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.011 |
80 |
|
[MN]I:1011 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
5 |
3 |
32307 |
17.6 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.011 |
Average: |
20.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.011 |
56 |
81 |
|
[MN]J:1015 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
32307 |
21.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.014 |
57 |
82 |
|
H |
3 |
3 |
8294 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
8242 |
19.0 |
0.3 |
0.742 |
0 |
0 |
0 |
0.000 |
58 |
83 |
|
[MN]J:1006 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
32340 |
17.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.006 |
59 |
84 |
|
[MN]H:1013 |
1 |
1 |
123 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8847 |
16.5 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.006 |
85 |
|
[MN]E:1001 |
1 |
1 |
123 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
8884 |
16.2 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.006 |
Average: |
16.3 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.006 |
60 |
86 |
|
[SO4]H:1102 |
3 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
32340 |
15.7 |
-2.5 |
0.398 |
0 |
0 |
0 |
0.031 |
61 |
87 |
|
[MN]I:1002 |
1 |
1 |
123 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
8242 |
15.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.004 |
62 |
88 |
|
[MN]E:1001 |
1 |
1 |
123 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
7781 |
14.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.010 |
63 |
89 |
|
[SO4]C:1101 |
3 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
32307 |
13.3 |
-2.1 |
0.413 |
0 |
0 |
0 |
0.028 |
64 |
90 |
|
J |
5 |
2 |
32307 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
32340 |
11.9 |
0.1 |
0.462 |
0 |
0 |
0 |
0.000 |
65 |
91 |
|
[MN]J:1007 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
32340 |
10.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
92 |
|
[MN]I:1008 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
32307 |
8.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
Average: |
9.2 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
66 |
93 |
|
[MN]H:1013 |
1 |
1 |
123 |
◊ |
[SO4]H:1103 |
x,y,z |
1_555 |
1 |
1 |
185 |
9.0 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.054 |
67 |
94 |
|
[MN]J:1004 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
32340 |
7.8 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.002 |
95 |
|
[MN]I:1009 |
1 |
1 |
123 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
32307 |
6.6 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.002 |
Average: |
7.2 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.002 |
68 |
96 |
|
C |
2 |
2 |
8884 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
6976 |
6.7 |
0.3 |
0.748 |
0 |
0 |
0 |
0.000 |
97 |
|
G |
1 |
1 |
8847 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
7781 |
2.1 |
0.1 |
0.729 |
0 |
0 |
0 |
0.000 |
Average: |
4.4 |
0.2 |
0.739 |
0 |
0 |
0 |
0.000 |
69 |
98 |
|
[MN]J:1015 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
8242 |
4.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.006 |
70 |
99 |
|
[MN]J:1015 |
1 |
1 |
123 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
32340 |
3.4 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
71 |
100 |
|
I |
1 |
1 |
32340 |
x |
I |
x-1,y,z |
1_455 |
1 |
1 |
32340 |
3.2 |
-0.3 |
0.198 |
0 |
0 |
0 |
0.000 |
72 |
101 |
|
H |
1 |
1 |
8294 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
1 |
1 |
6976 |
2.5 |
0.1 |
0.761 |
0 |
0 |
0 |
0.000 |
|