| ## |
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 |
|
D |
96 |
24 |
8577 |
◊ |
C |
x,y,z |
1_555 |
92 |
21 |
8579 |
874.6 |
-10.9 |
0.132 |
8 |
12 |
0 |
0.271 |
2 |
|
L |
94 |
22 |
8569 |
◊ |
K |
x,y,z |
1_555 |
94 |
22 |
8563 |
874.5 |
-10.8 |
0.127 |
8 |
12 |
0 |
0.271 |
3 |
|
H |
95 |
23 |
8577 |
◊ |
G |
x,y,z |
1_555 |
95 |
22 |
8574 |
873.1 |
-10.9 |
0.132 |
8 |
12 |
0 |
0.271 |
4 |
|
F |
94 |
22 |
8569 |
◊ |
E |
x,y,z |
1_555 |
95 |
24 |
8571 |
872.3 |
-11.0 |
0.131 |
7 |
12 |
0 |
0.271 |
5 |
|
J |
89 |
21 |
8573 |
◊ |
I |
x,y,z |
1_555 |
95 |
23 |
8582 |
872.2 |
-10.8 |
0.125 |
7 |
12 |
0 |
0.271 |
6 |
|
B |
92 |
22 |
8570 |
◊ |
A |
x,y,z |
1_555 |
92 |
23 |
8565 |
870.5 |
-10.8 |
0.124 |
8 |
12 |
0 |
0.271 |
| Average: |
872.9 |
-10.9 |
0.128 |
8 |
12 |
0 |
0.271 |
| 2 |
7 |
|
L |
50 |
16 |
8569 |
◊ |
F |
y,x,-z |
7_555 |
55 |
12 |
8569 |
507.0 |
-1.3 |
0.615 |
8 |
0 |
0 |
0.083 |
8 |
|
C |
54 |
12 |
8579 |
◊ |
A |
y,x,-z |
7_555 |
49 |
16 |
8565 |
506.4 |
-1.4 |
0.608 |
8 |
0 |
0 |
0.083 |
9 |
|
K |
50 |
16 |
8563 |
◊ |
J |
x,y,z |
1_555 |
54 |
12 |
8573 |
505.8 |
-1.4 |
0.607 |
8 |
0 |
0 |
0.083 |
10 |
|
G |
56 |
13 |
8574 |
◊ |
B |
x,y,z |
1_555 |
51 |
16 |
8570 |
505.7 |
-1.3 |
0.618 |
8 |
0 |
0 |
0.083 |
11 |
|
I |
54 |
12 |
8582 |
◊ |
D |
y,x,-z |
7_555 |
48 |
16 |
8577 |
504.3 |
-1.3 |
0.616 |
8 |
0 |
0 |
0.083 |
12 |
|
C |
50 |
16 |
8579 |
◊ |
A |
x,y,z |
1_555 |
53 |
12 |
8565 |
503.1 |
-1.3 |
0.616 |
8 |
0 |
0 |
0.083 |
13 |
|
H |
48 |
16 |
8577 |
◊ |
D |
x,y,z |
1_555 |
54 |
12 |
8577 |
502.2 |
-1.3 |
0.613 |
8 |
0 |
0 |
0.083 |
14 |
|
I |
49 |
16 |
8582 |
◊ |
E |
x,y,z |
1_555 |
54 |
12 |
8571 |
501.7 |
-1.3 |
0.612 |
8 |
0 |
0 |
0.083 |
15 |
|
K |
54 |
12 |
8563 |
◊ |
G |
x,y,z |
1_555 |
49 |
16 |
8574 |
499.8 |
-1.2 |
0.620 |
7 |
0 |
0 |
0.083 |
16 |
|
J |
50 |
16 |
8573 |
◊ |
B |
x,y,z |
1_555 |
52 |
12 |
8570 |
499.6 |
-1.4 |
0.611 |
8 |
0 |
0 |
0.083 |
17 |
|
L |
54 |
12 |
8569 |
◊ |
F |
x,y,z |
1_555 |
50 |
16 |
8569 |
499.2 |
-1.3 |
0.613 |
8 |
0 |
0 |
0.083 |
18 |
|
H |
53 |
12 |
8577 |
◊ |
E |
y,x,-z |
7_555 |
49 |
16 |
8571 |
499.2 |
-1.4 |
0.611 |
7 |
0 |
0 |
0.083 |
| Average: |
502.8 |
-1.3 |
0.613 |
8 |
0 |
0 |
0.083 |
| 3 |
19 |
|
H |
54 |
14 |
8577 |
◊ |
B |
x,y,z |
1_555 |
58 |
16 |
8570 |
505.6 |
-5.8 |
0.228 |
6 |
8 |
0 |
0.301 |
20 |
|
K |
54 |
14 |
8563 |
◊ |
F |
x,y,z |
1_555 |
57 |
16 |
8569 |
505.0 |
-5.8 |
0.227 |
6 |
8 |
0 |
0.301 |
21 |
|
J |
57 |
16 |
8573 |
◊ |
A |
x,y,z |
1_555 |
54 |
14 |
8565 |
504.2 |
-5.7 |
0.229 |
6 |
8 |
0 |
0.301 |
22 |
|
L |
54 |
14 |
8569 |
◊ |
G |
x,y,z |
1_555 |
56 |
16 |
8574 |
503.2 |
-5.8 |
0.220 |
6 |
8 |
0 |
0.301 |
23 |
|
H |
60 |
16 |
8577 |
◊ |
C |
x,y,z |
1_555 |
54 |
14 |
8579 |
503.1 |
-5.8 |
0.231 |
6 |
8 |
0 |
0.301 |
24 |
|
G |
54 |
14 |
8574 |
◊ |
E |
y,x,-z |
7_555 |
57 |
16 |
8571 |
502.7 |
-5.7 |
0.231 |
6 |
8 |
0 |
0.301 |
25 |
|
C |
55 |
16 |
8579 |
◊ |
B |
x,y,z |
1_555 |
54 |
14 |
8570 |
502.0 |
-5.8 |
0.222 |
4 |
8 |
0 |
0.301 |
26 |
|
D |
54 |
14 |
8577 |
◊ |
A |
y,x,-z |
7_555 |
56 |
16 |
8565 |
501.6 |
-5.8 |
0.224 |
6 |
8 |
0 |
0.301 |
27 |
|
L |
57 |
16 |
8569 |
◊ |
E |
y,x,-z |
7_555 |
54 |
14 |
8571 |
501.2 |
-5.7 |
0.235 |
6 |
8 |
0 |
0.301 |
28 |
|
K |
56 |
16 |
8563 |
◊ |
I |
x,y,z |
1_555 |
54 |
14 |
8582 |
501.1 |
-5.8 |
0.219 |
6 |
8 |
0 |
0.301 |
29 |
|
J |
54 |
14 |
8573 |
◊ |
D |
y,x,-z |
7_555 |
58 |
16 |
8577 |
500.7 |
-5.6 |
0.239 |
6 |
8 |
0 |
0.301 |
30 |
|
I |
58 |
16 |
8582 |
◊ |
F |
x,y,z |
1_555 |
54 |
14 |
8569 |
500.7 |
-5.7 |
0.232 |
6 |
8 |
0 |
0.301 |
| Average: |
502.6 |
-5.7 |
0.228 |
6 |
8 |
0 |
0.301 |
| 4 |
31 |
|
[HEM]D:200 |
39 |
1 |
843 |
f |
D |
x,y,z |
1_555 |
40 |
13 |
8577 |
334.5 |
-10.2 |
0.302 |
0 |
0 |
0 |
0.186 |
32 |
|
[HEM]L:200 |
38 |
1 |
837 |
f |
L |
x,y,z |
1_555 |
39 |
13 |
8569 |
331.2 |
-10.3 |
0.270 |
0 |
0 |
0 |
0.186 |
33 |
|
[HEM]A:200 |
38 |
1 |
842 |
f |
B |
x,y,z |
1_555 |
42 |
13 |
8570 |
328.7 |
-10.0 |
0.313 |
0 |
0 |
0 |
0.186 |
34 |
|
[HEM]G:200 |
38 |
1 |
838 |
f |
H |
x,y,z |
1_555 |
39 |
13 |
8577 |
328.7 |
-10.0 |
0.298 |
1 |
0 |
0 |
0.186 |
35 |
|
[HEM]F:200 |
39 |
1 |
813 |
f |
F |
x,y,z |
1_555 |
39 |
13 |
8569 |
324.0 |
-9.7 |
0.288 |
0 |
0 |
0 |
0.186 |
36 |
|
[HEM]I:200 |
38 |
1 |
812 |
f |
J |
x,y,z |
1_555 |
39 |
13 |
8573 |
316.0 |
-9.4 |
0.288 |
0 |
0 |
0 |
0.186 |
| Average: |
327.2 |
-10.0 |
0.293 |
0 |
0 |
0 |
0.186 |
| 5 |
37 |
|
[HEM]I:200 |
36 |
1 |
812 |
◊ |
I |
x,y,z |
1_555 |
40 |
13 |
8582 |
332.5 |
-10.4 |
0.301 |
0 |
0 |
0 |
0.165 |
38 |
|
[HEM]A:200 |
37 |
1 |
842 |
◊ |
A |
x,y,z |
1_555 |
41 |
13 |
8565 |
327.6 |
-10.2 |
0.334 |
0 |
0 |
0 |
0.165 |
39 |
|
[HEM]F:200 |
37 |
1 |
813 |
◊ |
E |
x,y,z |
1_555 |
42 |
13 |
8571 |
324.1 |
-9.7 |
0.339 |
0 |
0 |
0 |
0.165 |
40 |
|
[HEM]G:200 |
39 |
1 |
838 |
◊ |
G |
x,y,z |
1_555 |
41 |
13 |
8574 |
322.8 |
-9.5 |
0.332 |
0 |
0 |
0 |
0.165 |
41 |
|
[HEM]L:200 |
36 |
1 |
837 |
◊ |
K |
x,y,z |
1_555 |
40 |
13 |
8563 |
321.8 |
-9.9 |
0.316 |
0 |
0 |
0 |
0.165 |
42 |
|
[HEM]D:200 |
38 |
1 |
843 |
◊ |
C |
x,y,z |
1_555 |
40 |
13 |
8579 |
317.1 |
-9.5 |
0.326 |
0 |
0 |
0 |
0.165 |
| Average: |
324.3 |
-9.9 |
0.325 |
0 |
0 |
0 |
0.165 |
| 6 |
43 |
|
G |
22 |
9 |
8574 |
◊ |
A |
-y-1/2,x+1/2,z+1/2 |
3_455 |
23 |
9 |
8565 |
169.9 |
-1.5 |
0.480 |
2 |
2 |
0 |
0.000 |
44 |
|
K |
21 |
9 |
8563 |
◊ |
C |
-y-1/2,x+1/2,z-1/2 |
3_454 |
20 |
9 |
8579 |
168.2 |
-1.4 |
0.474 |
2 |
2 |
0 |
0.000 |
| Average: |
169.0 |
-1.4 |
0.477 |
2 |
2 |
0 |
0.000 |
| 7 |
45 |
|
I |
17 |
6 |
8582 |
◊ |
H |
-y-1/2,x+1/2,z-1/2 |
3_454 |
19 |
8 |
8577 |
156.4 |
-2.5 |
0.301 |
0 |
0 |
0 |
0.000 |
46 |
|
D |
17 |
6 |
8577 |
◊ |
E |
-y-1/2,x-1/2,z+1/2 |
3_445 |
19 |
8 |
8571 |
155.9 |
-2.5 |
0.296 |
0 |
0 |
0 |
0.000 |
47 |
|
F |
18 |
7 |
8569 |
◊ |
B |
-y-1/2,x+1/2,z-1/2 |
3_454 |
17 |
6 |
8570 |
155.4 |
-2.4 |
0.300 |
0 |
0 |
0 |
0.000 |
48 |
|
L |
16 |
6 |
8569 |
◊ |
J |
-y-1/2,x+1/2,z+1/2 |
3_455 |
19 |
8 |
8573 |
152.5 |
-2.4 |
0.302 |
0 |
0 |
0 |
0.000 |
| Average: |
155.0 |
-2.5 |
0.300 |
0 |
0 |
0 |
0.000 |
| 8 |
49 |
|
[SO4]E:250 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
8571 |
75.4 |
-10.7 |
0.666 |
2 |
0 |
0 |
0.390 |
50 |
|
[SO4]I:250 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
12 |
5 |
8582 |
75.3 |
-10.8 |
0.676 |
2 |
0 |
0 |
0.390 |
51 |
|
[SO4]J:250 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
12 |
5 |
8573 |
75.1 |
-10.9 |
0.676 |
2 |
0 |
0 |
0.390 |
52 |
|
[SO4]H:250 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
8577 |
75.0 |
-10.8 |
0.663 |
2 |
0 |
0 |
0.390 |
53 |
|
[SO4]G:250 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
8574 |
75.0 |
-10.8 |
0.671 |
2 |
0 |
0 |
0.390 |
54 |
|
[SO4]D:250 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
8577 |
74.9 |
-10.8 |
0.677 |
2 |
0 |
0 |
0.390 |
55 |
|
[SO4]F:250 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
11 |
5 |
8569 |
74.8 |
-10.8 |
0.668 |
2 |
0 |
0 |
0.390 |
56 |
|
[SO4]L:250 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
12 |
5 |
8569 |
74.8 |
-10.8 |
0.674 |
2 |
0 |
0 |
0.390 |
57 |
|
[SO4]C:250 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
8579 |
74.8 |
-10.9 |
0.668 |
2 |
0 |
0 |
0.390 |
58 |
|
[SO4]A:250 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
8565 |
74.6 |
-10.8 |
0.665 |
2 |
0 |
0 |
0.390 |
59 |
|
[SO4]B:250 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
8570 |
74.3 |
-10.8 |
0.665 |
2 |
0 |
0 |
0.390 |
60 |
|
[SO4]K:250 |
5 |
1 |
186 |
f |
K |
x,y,z |
1_555 |
12 |
5 |
8563 |
74.3 |
-10.7 |
0.674 |
2 |
0 |
0 |
0.390 |
| Average: |
74.9 |
-10.8 |
0.670 |
2 |
0 |
0 |
0.390 |
| 9 |
61 |
|
[SO4]G:302 |
5 |
1 |
183 |
f |
E |
y,x,-z |
7_555 |
10 |
5 |
8571 |
56.7 |
-6.8 |
0.877 |
2 |
0 |
0 |
0.093 |
| 10 |
62 |
|
[SO4]F:302 |
4 |
1 |
184 |
f |
I |
x,y,z |
1_555 |
10 |
5 |
8582 |
56.1 |
-7.0 |
0.871 |
2 |
0 |
0 |
0.118 |
| 11 |
63 |
|
[SO4]A:302 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8565 |
55.9 |
-6.9 |
0.872 |
2 |
0 |
0 |
0.092 |
| 12 |
64 |
|
[FE2]B:301 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
2 |
2 |
8570 |
55.9 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.132 |
65 |
|
[FE2]G:301 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
2 |
2 |
8574 |
55.6 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.132 |
| Average: |
55.8 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.132 |
| 13 |
66 |
|
[FE2]H:300 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
2 |
2 |
8577 |
55.9 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.134 |
67 |
|
[FE2]E:300 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
2 |
2 |
8571 |
55.7 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.134 |
| Average: |
55.8 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.134 |
| 14 |
68 |
|
[SO4]B:302 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
8579 |
55.8 |
-6.9 |
0.875 |
2 |
0 |
0 |
0.116 |
| 15 |
69 |
|
[SO4]A:302 |
5 |
1 |
186 |
◊ |
J |
x,y,z |
1_555 |
9 |
5 |
8573 |
54.4 |
-6.5 |
0.887 |
2 |
0 |
0 |
0.070 |
| 16 |
70 |
|
[SO4]F:302 |
5 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
10 |
5 |
8569 |
53.8 |
-6.5 |
0.881 |
2 |
0 |
0 |
0.077 |
71 |
|
[SO4]G:302 |
5 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
8 |
5 |
8569 |
52.1 |
-6.1 |
0.884 |
2 |
0 |
0 |
0.077 |
| Average: |
52.9 |
-6.3 |
0.883 |
2 |
0 |
0 |
0.077 |
| 17 |
72 |
|
[SO4]G:302 |
4 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
9 |
5 |
8574 |
53.4 |
-6.5 |
0.879 |
2 |
0 |
0 |
0.057 |
| 18 |
73 |
|
[SO4]B:302 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
8570 |
53.0 |
-6.3 |
0.876 |
2 |
0 |
0 |
0.052 |
| 19 |
74 |
|
[SO4]B:302 |
5 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
9 |
5 |
8577 |
52.6 |
-6.3 |
0.885 |
2 |
0 |
0 |
0.052 |
| 20 |
75 |
|
[SO4]F:302 |
5 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
9 |
5 |
8563 |
52.4 |
-6.3 |
0.888 |
2 |
0 |
0 |
0.075 |
| 21 |
76 |
|
[SO4]A:302 |
4 |
1 |
186 |
◊ |
D |
y,x,-z |
7_555 |
8 |
5 |
8577 |
52.2 |
-6.4 |
0.879 |
2 |
0 |
0 |
0.069 |
| 22 |
77 |
|
[FE2]F:301 |
1 |
1 |
137 |
f |
[FE2]F:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.100 |
| 23 |
78 |
|
[FE2]D:301 |
1 |
1 |
137 |
f |
[FE2]D:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.100 |
| 24 |
79 |
|
[FE2]I:301 |
1 |
1 |
137 |
f |
[FE2]I:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.100 |
| 25 |
80 |
|
[FE2]J:301 |
1 |
1 |
137 |
f |
[FE2]J:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.100 |
| 26 |
81 |
|
[FE2]C:301 |
1 |
1 |
137 |
f |
[FE2]C:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.100 |
| 27 |
82 |
|
[FE2]L:301 |
1 |
1 |
137 |
f |
[FE2]L:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
30.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 28 |
83 |
|
[FE2]K:301 |
1 |
1 |
137 |
f |
[FE2]K:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
30.4 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 29 |
84 |
|
[FE2]A:301 |
1 |
1 |
137 |
f |
[FE2]A:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
30.3 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 30 |
85 |
|
K |
6 |
2 |
8563 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
8570 |
30.3 |
0.6 |
0.775 |
0 |
0 |
0 |
0.000 |
86 |
|
A |
6 |
2 |
8565 |
◊ |
A |
y,x,-z |
7_555 |
6 |
2 |
8565 |
30.0 |
0.6 |
0.773 |
0 |
0 |
0 |
0.000 |
87 |
|
C |
6 |
2 |
8579 |
◊ |
C |
y,x,-z |
7_555 |
6 |
2 |
8579 |
29.6 |
0.6 |
0.767 |
0 |
0 |
0 |
0.000 |
88 |
|
L |
5 |
2 |
8569 |
◊ |
L |
y,x,-z |
7_555 |
5 |
2 |
8569 |
29.3 |
0.6 |
0.787 |
0 |
0 |
0 |
0.000 |
89 |
|
I |
6 |
2 |
8582 |
◊ |
H |
y,x,-z |
7_555 |
6 |
2 |
8577 |
27.8 |
0.6 |
0.767 |
0 |
0 |
0 |
0.000 |
90 |
|
F |
6 |
2 |
8569 |
◊ |
F |
y,x,-z |
7_555 |
6 |
2 |
8569 |
27.5 |
0.6 |
0.765 |
0 |
0 |
0 |
0.000 |
91 |
|
J |
6 |
2 |
8573 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
8574 |
27.4 |
0.6 |
0.764 |
0 |
0 |
0 |
0.000 |
92 |
|
E |
6 |
2 |
8571 |
◊ |
D |
y,x,-z |
7_555 |
6 |
2 |
8577 |
27.0 |
0.6 |
0.767 |
0 |
0 |
0 |
0.000 |
| Average: |
28.6 |
0.6 |
0.770 |
0 |
0 |
0 |
0.000 |
| 31 |
93 |
|
[FE2]G:301 |
1 |
1 |
137 |
f |
[FE2]G:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.9 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.062 |
| 32 |
94 |
|
[FE2]E:301 |
1 |
1 |
137 |
f |
[FE2]E:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.4 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.068 |
| 33 |
95 |
|
[FE2]H:301 |
1 |
1 |
137 |
f |
[FE2]H:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.2 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.060 |
| 34 |
96 |
|
[FE2]B:301 |
1 |
1 |
137 |
f |
[FE2]B:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.1 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.067 |
| 35 |
97 |
|
[SO4]L:250 |
3 |
1 |
186 |
◊ |
F |
y,x,-z |
7_555 |
3 |
1 |
8569 |
15.3 |
-1.3 |
0.872 |
0 |
0 |
0 |
0.020 |
98 |
|
[SO4]K:250 |
3 |
1 |
186 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
8573 |
14.6 |
-1.1 |
0.872 |
0 |
0 |
0 |
0.020 |
99 |
|
[SO4]B:250 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8574 |
14.2 |
-1.1 |
0.871 |
0 |
0 |
0 |
0.020 |
100 |
|
[SO4]A:250 |
3 |
1 |
186 |
◊ |
C |
y,x,-z |
7_555 |
3 |
1 |
8579 |
14.2 |
-1.1 |
0.869 |
0 |
0 |
0 |
0.020 |
101 |
|
[SO4]D:250 |
3 |
1 |
185 |
◊ |
I |
y,x,-z |
7_555 |
3 |
1 |
8582 |
13.9 |
-1.2 |
0.869 |
0 |
0 |
0 |
0.020 |
102 |
|
[SO4]I:250 |
3 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8571 |
13.8 |
-1.2 |
0.869 |
0 |
0 |
0 |
0.020 |
103 |
|
[SO4]C:250 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8565 |
13.7 |
-1.1 |
0.873 |
0 |
0 |
0 |
0.020 |
104 |
|
[SO4]E:250 |
3 |
1 |
186 |
◊ |
H |
y,x,-z |
7_555 |
3 |
1 |
8577 |
13.6 |
-1.1 |
0.869 |
0 |
0 |
0 |
0.020 |
105 |
|
[SO4]J:250 |
3 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
8570 |
13.5 |
-1.1 |
0.873 |
0 |
0 |
0 |
0.020 |
106 |
|
[SO4]H:250 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8577 |
13.3 |
-1.1 |
0.868 |
0 |
0 |
0 |
0.020 |
107 |
|
[SO4]F:250 |
3 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
8569 |
12.9 |
-1.1 |
0.865 |
0 |
0 |
0 |
0.020 |
108 |
|
[SO4]G:250 |
3 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
8563 |
12.9 |
-1.1 |
0.866 |
0 |
0 |
0 |
0.020 |
| Average: |
13.8 |
-1.1 |
0.870 |
0 |
0 |
0 |
0.020 |
| 36 |
109 |
|
K |
2 |
1 |
8563 |
◊ |
B |
-y-1/2,x+1/2,z-1/2 |
3_454 |
1 |
1 |
8570 |
7.5 |
-0.2 |
0.391 |
0 |
0 |
0 |
0.000 |
110 |
|
D |
2 |
1 |
8577 |
◊ |
G |
-x-1/2,y-1/2,-z+1/2 |
5_445 |
3 |
2 |
8574 |
7.4 |
-0.2 |
0.504 |
0 |
0 |
0 |
0.000 |
111 |
|
I |
1 |
1 |
8582 |
◊ |
C |
-y-1/2,x+1/2,z-1/2 |
3_454 |
2 |
1 |
8579 |
7.0 |
-0.2 |
0.388 |
0 |
0 |
0 |
0.000 |
112 |
|
L |
1 |
1 |
8569 |
◊ |
A |
-y-1/2,x+1/2,z+1/2 |
3_455 |
2 |
1 |
8565 |
6.5 |
-0.2 |
0.399 |
0 |
0 |
0 |
0.000 |
| Average: |
7.1 |
-0.2 |
0.421 |
0 |
0 |
0 |
0.000 |
|