| ## |
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 |
|
E |
277 |
75 |
13870 |
◊ |
C |
-y,x-1,z+1/4 |
3_545 |
278 |
76 |
13894 |
2684.7 |
-38.0 |
0.020 |
34 |
6 |
0 |
0.675 |
2 |
|
L |
273 |
74 |
13853 |
◊ |
K |
x,y,z |
1_555 |
279 |
75 |
13898 |
2666.1 |
-37.7 |
0.013 |
34 |
6 |
0 |
0.675 |
3 |
|
H |
273 |
74 |
13847 |
◊ |
G |
x,y,z |
1_555 |
273 |
74 |
13850 |
2629.9 |
-37.5 |
0.016 |
34 |
6 |
0 |
0.675 |
4 |
|
F |
265 |
73 |
13888 |
◊ |
B |
x,y,z |
1_555 |
277 |
76 |
13850 |
2622.5 |
-37.6 |
0.017 |
33 |
6 |
0 |
0.675 |
5 |
|
J |
269 |
74 |
13941 |
◊ |
I |
x,y,z |
1_555 |
277 |
76 |
13922 |
2597.3 |
-35.9 |
0.019 |
33 |
8 |
0 |
0.675 |
6 |
|
D |
271 |
72 |
14145 |
◊ |
A |
x,y,z |
1_555 |
274 |
75 |
14049 |
2575.5 |
-36.4 |
0.015 |
33 |
8 |
0 |
0.675 |
| Average: |
2629.3 |
-37.2 |
0.016 |
34 |
7 |
0 |
0.675 |
| 2 |
7 |
|
[FAD]C:2301 |
49 |
1 |
1003 |
f |
C |
x,y,z |
1_555 |
72 |
24 |
13894 |
524.5 |
-2.7 |
0.729 |
17 |
0 |
0 |
0.259 |
8 |
|
[FAD]H:302 |
50 |
1 |
1004 |
f |
H |
x,y,z |
1_555 |
69 |
23 |
13847 |
519.6 |
-2.3 |
0.742 |
17 |
0 |
0 |
0.259 |
9 |
|
[FAD]D:302 |
50 |
1 |
1006 |
f |
D |
x,y,z |
1_555 |
69 |
24 |
14145 |
519.2 |
-2.6 |
0.709 |
17 |
0 |
0 |
0.259 |
10 |
|
[FAD]E:2301 |
50 |
1 |
1003 |
f |
E |
x,y,z |
1_555 |
73 |
24 |
13870 |
518.7 |
-2.5 |
0.734 |
17 |
0 |
0 |
0.259 |
11 |
|
[FAD]G:2301 |
51 |
1 |
1004 |
f |
G |
x,y,z |
1_555 |
70 |
23 |
13850 |
516.3 |
-2.8 |
0.705 |
17 |
0 |
0 |
0.259 |
12 |
|
[FAD]B:2301 |
50 |
1 |
1000 |
f |
B |
x,y,z |
1_555 |
75 |
23 |
13850 |
514.8 |
-2.8 |
0.703 |
17 |
0 |
0 |
0.259 |
13 |
|
[FAD]I:2301 |
49 |
1 |
1001 |
f |
I |
x,y,z |
1_555 |
72 |
24 |
13922 |
514.8 |
-2.5 |
0.712 |
16 |
0 |
0 |
0.259 |
14 |
|
[FAD]K:2301 |
51 |
1 |
1000 |
f |
K |
x,y,z |
1_555 |
74 |
24 |
13898 |
512.7 |
-2.6 |
0.713 |
16 |
0 |
0 |
0.259 |
15 |
|
[FAD]F:2301 |
50 |
1 |
1003 |
f |
F |
x,y,z |
1_555 |
68 |
23 |
13888 |
511.8 |
-3.2 |
0.690 |
17 |
0 |
0 |
0.259 |
16 |
|
[FAD]J:302 |
51 |
1 |
1001 |
f |
J |
x,y,z |
1_555 |
74 |
23 |
13941 |
511.3 |
-2.6 |
0.731 |
18 |
0 |
0 |
0.259 |
17 |
|
[FAD]L:302 |
49 |
1 |
1000 |
f |
L |
x,y,z |
1_555 |
68 |
23 |
13853 |
510.9 |
-2.3 |
0.721 |
16 |
0 |
0 |
0.259 |
18 |
|
[FAD]A:2301 |
50 |
1 |
998 |
f |
A |
x,y,z |
1_555 |
67 |
23 |
14049 |
509.5 |
-1.9 |
0.706 |
19 |
0 |
0 |
0.259 |
| Average: |
515.3 |
-2.6 |
0.716 |
17 |
0 |
0 |
0.259 |
| 3 |
19 |
|
F |
51 |
15 |
13888 |
◊ |
G |
-y,x,z+1/4 |
3_555 |
47 |
13 |
13850 |
429.2 |
-4.0 |
0.428 |
2 |
0 |
0 |
0.000 |
20 |
|
E |
47 |
13 |
13870 |
◊ |
A |
-y,x-1,z+1/4 |
3_545 |
46 |
18 |
14049 |
419.9 |
-4.0 |
0.386 |
1 |
0 |
0 |
0.000 |
21 |
|
L |
41 |
11 |
13853 |
◊ |
I |
x,y,z |
1_555 |
43 |
14 |
13922 |
359.8 |
-3.0 |
0.454 |
5 |
0 |
0 |
0.000 |
| Average: |
403.0 |
-3.7 |
0.422 |
3 |
0 |
0 |
0.000 |
| 4 |
22 |
|
K |
50 |
19 |
13898 |
◊ |
J |
x,y,z |
1_555 |
42 |
14 |
13941 |
389.3 |
0.1 |
0.719 |
6 |
0 |
0 |
0.000 |
23 |
|
D |
34 |
12 |
14145 |
◊ |
C |
x,y,z |
1_555 |
45 |
18 |
13894 |
359.1 |
1.2 |
0.791 |
6 |
0 |
0 |
0.000 |
24 |
|
B |
34 |
12 |
13850 |
◊ |
H |
-y,x,z+1/4 |
3_555 |
50 |
21 |
13847 |
352.6 |
1.4 |
0.772 |
4 |
0 |
0 |
0.000 |
| Average: |
367.0 |
0.9 |
0.761 |
5 |
0 |
0 |
0.000 |
| 5 |
25 |
|
J |
49 |
15 |
13941 |
◊ |
E |
-x+1,-y,z-1/2 |
2_654 |
50 |
13 |
13870 |
381.7 |
-1.6 |
0.522 |
1 |
0 |
0 |
0.000 |
| 6 |
26 |
|
K |
34 |
12 |
13898 |
◊ |
C |
x,y,z |
1_555 |
25 |
10 |
13894 |
265.8 |
0.1 |
0.699 |
0 |
1 |
0 |
0.000 |
| 7 |
27 |
|
D |
26 |
10 |
14145 |
x |
D |
-y,x-1,z+1/4 |
3_545 |
28 |
9 |
14145 |
246.8 |
-0.2 |
0.644 |
1 |
0 |
0 |
0.000 |
28 |
|
A |
28 |
8 |
14049 |
x |
A |
-y,x-1,z+1/4 |
3_545 |
20 |
7 |
14049 |
183.8 |
-1.2 |
0.520 |
0 |
0 |
0 |
0.000 |
29 |
|
J |
18 |
4 |
13941 |
x |
G |
x,y,z |
1_555 |
21 |
9 |
13850 |
140.5 |
-0.8 |
0.567 |
0 |
0 |
0 |
0.000 |
30 |
|
I |
17 |
8 |
13922 |
x |
H |
x,y,z |
1_555 |
18 |
4 |
13847 |
137.6 |
-0.5 |
0.609 |
1 |
0 |
0 |
0.000 |
31 |
|
K |
20 |
5 |
13898 |
x |
H |
-y,x,z+1/4 |
3_555 |
19 |
7 |
13847 |
123.2 |
-0.9 |
0.527 |
1 |
0 |
0 |
0.000 |
32 |
|
L |
13 |
4 |
13853 |
x |
G |
-y,x,z+1/4 |
3_555 |
17 |
6 |
13850 |
96.2 |
-0.4 |
0.611 |
0 |
0 |
0 |
0.000 |
| Average: |
154.7 |
-0.7 |
0.580 |
1 |
0 |
0 |
0.000 |
| 8 |
33 |
|
A |
29 |
6 |
14049 |
◊ |
H |
-y,x-1,z+1/4 |
3_545 |
25 |
6 |
13847 |
242.2 |
-1.1 |
0.575 |
2 |
0 |
0 |
0.000 |
34 |
|
D |
29 |
7 |
14145 |
◊ |
G |
-y,x-1,z+1/4 |
3_545 |
29 |
6 |
13850 |
240.4 |
-1.8 |
0.505 |
2 |
0 |
0 |
0.000 |
35 |
|
J |
27 |
6 |
13941 |
◊ |
L |
-x+1,-y,z-1/2 |
2_654 |
28 |
6 |
13853 |
230.6 |
-2.8 |
0.370 |
2 |
0 |
0 |
0.000 |
36 |
|
F |
25 |
6 |
13888 |
◊ |
C |
x-1,y,z |
1_455 |
26 |
6 |
13894 |
202.0 |
-2.8 |
0.375 |
2 |
0 |
0 |
0.000 |
37 |
|
E |
24 |
6 |
13870 |
◊ |
B |
-y,x,z+1/4 |
3_555 |
26 |
6 |
13850 |
191.4 |
-1.9 |
0.478 |
2 |
0 |
0 |
0.000 |
| Average: |
221.3 |
-2.1 |
0.460 |
2 |
0 |
0 |
0.000 |
| 9 |
38 |
|
L |
26 |
10 |
13853 |
◊ |
H |
-y,x,z+1/4 |
3_555 |
26 |
9 |
13847 |
231.0 |
4.0 |
0.932 |
2 |
4 |
0 |
0.000 |
39 |
|
F |
31 |
11 |
13888 |
◊ |
B |
-y,x,z+1/4 |
3_555 |
25 |
8 |
13850 |
208.7 |
2.3 |
0.850 |
1 |
1 |
0 |
0.000 |
| Average: |
219.9 |
3.1 |
0.891 |
2 |
3 |
0 |
0.000 |
| 10 |
40 |
|
[EHL]E:2302 |
23 |
1 |
519 |
cf |
C |
-y,x-1,z+1/4 |
3_545 |
37 |
10 |
13894 |
221.5 |
-0.3 |
0.192 |
0 |
0 |
0 |
0.020 |
41 |
|
[EHL]A:2302 |
23 |
1 |
516 |
f |
A |
x,y,z |
1_555 |
39 |
10 |
14049 |
211.6 |
-0.2 |
0.213 |
0 |
0 |
0 |
0.020 |
42 |
|
[EHL]I:2302 |
20 |
1 |
524 |
f |
I |
x,y,z |
1_555 |
34 |
10 |
13922 |
208.3 |
-1.4 |
0.148 |
0 |
0 |
0 |
0.020 |
43 |
|
[EHL]H:301 |
21 |
1 |
520 |
cf |
H |
x,y,z |
1_555 |
36 |
10 |
13847 |
199.5 |
-0.8 |
0.174 |
0 |
0 |
0 |
0.020 |
44 |
|
[EHL]D:301 |
19 |
1 |
521 |
cf |
D |
x,y,z |
1_555 |
34 |
9 |
14145 |
190.7 |
-0.3 |
0.203 |
0 |
0 |
0 |
0.020 |
45 |
|
[EHL]J:301 |
20 |
1 |
527 |
cf |
J |
x,y,z |
1_555 |
36 |
10 |
13941 |
190.1 |
-0.6 |
0.209 |
0 |
0 |
0 |
0.020 |
46 |
|
[EHL]B:2302 |
20 |
1 |
525 |
cf |
B |
x,y,z |
1_555 |
34 |
10 |
13850 |
185.0 |
-0.6 |
0.187 |
0 |
0 |
0 |
0.020 |
47 |
|
[EHL]L:301 |
19 |
1 |
526 |
cf |
L |
x,y,z |
1_555 |
34 |
10 |
13853 |
183.4 |
-0.2 |
0.234 |
0 |
0 |
0 |
0.020 |
| Average: |
198.8 |
-0.5 |
0.195 |
0 |
0 |
0 |
0.020 |
| 11 |
48 |
|
D |
29 |
10 |
14145 |
◊ |
A |
-y,x-1,z+1/4 |
3_545 |
27 |
9 |
14049 |
209.7 |
2.5 |
0.867 |
1 |
4 |
0 |
0.000 |
49 |
|
I |
19 |
7 |
13922 |
◊ |
G |
x,y,z |
1_555 |
24 |
8 |
13850 |
167.3 |
3.6 |
0.924 |
2 |
4 |
0 |
0.000 |
| Average: |
188.5 |
3.0 |
0.896 |
2 |
4 |
0 |
0.000 |
| 12 |
50 |
|
I |
24 |
6 |
13922 |
◊ |
K |
-x+1,-y,z-1/2 |
2_654 |
26 |
6 |
13898 |
205.0 |
-2.2 |
0.408 |
2 |
0 |
0 |
0.000 |
| 13 |
51 |
|
[EHL]B:2302 |
20 |
1 |
525 |
◊ |
F |
x,y,z |
1_555 |
28 |
10 |
13888 |
202.3 |
0.8 |
0.252 |
1 |
0 |
0 |
0.005 |
52 |
|
[EHL]I:2302 |
20 |
1 |
524 |
◊ |
J |
x,y,z |
1_555 |
26 |
9 |
13941 |
199.6 |
0.5 |
0.232 |
1 |
0 |
0 |
0.005 |
53 |
|
[EHL]J:301 |
21 |
1 |
527 |
◊ |
I |
x,y,z |
1_555 |
27 |
9 |
13922 |
197.8 |
0.4 |
0.197 |
1 |
0 |
0 |
0.005 |
54 |
|
[EHL]D:301 |
17 |
1 |
521 |
◊ |
A |
x,y,z |
1_555 |
29 |
9 |
14049 |
195.8 |
-0.1 |
0.185 |
1 |
0 |
0 |
0.005 |
55 |
|
[EHL]L:301 |
18 |
1 |
526 |
◊ |
K |
x,y,z |
1_555 |
27 |
9 |
13898 |
195.5 |
0.5 |
0.233 |
1 |
0 |
0 |
0.005 |
56 |
|
[EHL]A:2302 |
19 |
1 |
516 |
◊ |
D |
x,y,z |
1_555 |
27 |
9 |
14145 |
195.3 |
0.5 |
0.246 |
1 |
0 |
0 |
0.005 |
57 |
|
[EHL]H:301 |
18 |
1 |
520 |
◊ |
G |
x,y,z |
1_555 |
29 |
9 |
13850 |
192.4 |
0.7 |
0.262 |
1 |
0 |
0 |
0.005 |
58 |
|
[EHL]E:2302 |
19 |
1 |
519 |
◊ |
E |
x,y,z |
1_555 |
28 |
9 |
13870 |
190.5 |
0.7 |
0.261 |
1 |
0 |
0 |
0.005 |
| Average: |
196.1 |
0.5 |
0.234 |
1 |
0 |
0 |
0.005 |
| 14 |
59 |
|
B |
24 |
6 |
13850 |
x |
B |
-y,x,z+1/4 |
3_555 |
24 |
9 |
13850 |
199.2 |
-1.0 |
0.551 |
0 |
0 |
0 |
0.000 |
| 15 |
60 |
|
[FAD]A:2301 |
17 |
1 |
998 |
◊ |
D |
x,y,z |
1_555 |
23 |
9 |
14145 |
185.8 |
-5.0 |
0.331 |
2 |
0 |
0 |
0.108 |
61 |
|
[FAD]J:302 |
20 |
1 |
1001 |
◊ |
I |
x,y,z |
1_555 |
22 |
9 |
13922 |
180.3 |
-4.6 |
0.402 |
1 |
0 |
0 |
0.108 |
62 |
|
[FAD]H:302 |
19 |
1 |
1004 |
◊ |
G |
x,y,z |
1_555 |
23 |
9 |
13850 |
175.7 |
-4.2 |
0.430 |
0 |
0 |
0 |
0.108 |
63 |
|
[FAD]G:2301 |
18 |
1 |
1004 |
◊ |
H |
x,y,z |
1_555 |
25 |
10 |
13847 |
175.2 |
-4.4 |
0.409 |
0 |
0 |
0 |
0.108 |
64 |
|
[FAD]K:2301 |
20 |
1 |
1000 |
◊ |
L |
x,y,z |
1_555 |
24 |
8 |
13853 |
172.5 |
-4.1 |
0.441 |
0 |
0 |
0 |
0.108 |
65 |
|
[FAD]B:2301 |
16 |
1 |
1000 |
◊ |
F |
x,y,z |
1_555 |
24 |
8 |
13888 |
172.0 |
-4.4 |
0.382 |
0 |
0 |
0 |
0.108 |
66 |
|
[FAD]D:302 |
18 |
1 |
1006 |
◊ |
A |
x,y,z |
1_555 |
23 |
9 |
14049 |
171.9 |
-4.3 |
0.399 |
1 |
0 |
0 |
0.108 |
67 |
|
[FAD]E:2301 |
18 |
1 |
1003 |
◊ |
C |
-y,x-1,z+1/4 |
3_545 |
22 |
8 |
13894 |
171.6 |
-4.2 |
0.415 |
0 |
0 |
0 |
0.108 |
68 |
|
[FAD]I:2301 |
20 |
1 |
1001 |
◊ |
J |
x,y,z |
1_555 |
23 |
9 |
13941 |
170.1 |
-4.1 |
0.447 |
0 |
0 |
0 |
0.108 |
69 |
|
E |
21 |
9 |
13870 |
◊ |
[FAD]C:2301 |
-y,x-1,z+1/4 |
3_545 |
19 |
1 |
1003 |
165.1 |
-3.9 |
0.442 |
1 |
0 |
0 |
0.108 |
70 |
|
[FAD]L:302 |
16 |
1 |
1000 |
◊ |
K |
x,y,z |
1_555 |
22 |
8 |
13898 |
164.1 |
-4.0 |
0.398 |
0 |
0 |
0 |
0.108 |
71 |
|
[FAD]F:2301 |
15 |
1 |
1003 |
◊ |
B |
x,y,z |
1_555 |
23 |
9 |
13850 |
151.6 |
-3.8 |
0.403 |
0 |
0 |
0 |
0.108 |
| Average: |
171.3 |
-4.3 |
0.408 |
0 |
0 |
0 |
0.108 |
| 16 |
72 |
|
F |
14 |
5 |
13888 |
x |
F |
-y,x,z+1/4 |
3_555 |
16 |
6 |
13888 |
130.2 |
-0.9 |
0.553 |
0 |
0 |
0 |
0.000 |
| 17 |
73 |
|
L |
17 |
6 |
13853 |
◊ |
C |
x,y,z |
1_555 |
16 |
4 |
13894 |
123.1 |
0.6 |
0.627 |
2 |
1 |
0 |
0.000 |
| 18 |
74 |
|
C |
13 |
4 |
13894 |
◊ |
J |
-y+1,x-1,z+1/4 |
3_645 |
15 |
6 |
13941 |
115.9 |
-0.5 |
0.536 |
0 |
0 |
0 |
0.000 |
| 19 |
75 |
|
I |
10 |
4 |
13922 |
◊ |
E |
-x+1,-y,z-1/2 |
2_654 |
14 |
5 |
13870 |
81.9 |
-1.1 |
0.448 |
0 |
0 |
0 |
0.000 |
| 20 |
76 |
|
[EHL]J:301 |
12 |
1 |
527 |
◊ |
[FAD]I:2301 |
x,y,z |
1_555 |
15 |
1 |
1001 |
77.9 |
1.6 |
0.403 |
0 |
0 |
0 |
0.000 |
77 |
|
[EHL]I:2302 |
12 |
1 |
524 |
◊ |
[FAD]J:302 |
x,y,z |
1_555 |
15 |
1 |
1001 |
77.7 |
1.5 |
0.418 |
0 |
0 |
0 |
0.000 |
78 |
|
[EHL]B:2302 |
12 |
1 |
525 |
◊ |
[FAD]F:2301 |
x,y,z |
1_555 |
14 |
1 |
1003 |
77.6 |
1.5 |
0.397 |
0 |
0 |
0 |
0.000 |
79 |
|
[EHL]L:301 |
12 |
1 |
526 |
◊ |
[FAD]K:2301 |
x,y,z |
1_555 |
14 |
1 |
1000 |
77.2 |
1.5 |
0.404 |
0 |
0 |
0 |
0.000 |
80 |
|
[EHL]D:301 |
12 |
1 |
521 |
◊ |
[FAD]A:2301 |
x,y,z |
1_555 |
15 |
1 |
998 |
76.6 |
1.5 |
0.365 |
0 |
0 |
0 |
0.000 |
81 |
|
[EHL]H:301 |
12 |
1 |
520 |
◊ |
[FAD]G:2301 |
x,y,z |
1_555 |
14 |
1 |
1004 |
76.5 |
1.5 |
0.382 |
0 |
0 |
0 |
0.000 |
82 |
|
[EHL]E:2302 |
12 |
1 |
519 |
◊ |
[FAD]E:2301 |
x,y,z |
1_555 |
15 |
1 |
1003 |
75.6 |
1.5 |
0.386 |
0 |
0 |
0 |
0.000 |
83 |
|
[EHL]A:2302 |
12 |
1 |
516 |
◊ |
[FAD]D:302 |
x,y,z |
1_555 |
14 |
1 |
1006 |
75.0 |
1.4 |
0.399 |
0 |
0 |
0 |
0.000 |
| Average: |
76.8 |
1.5 |
0.394 |
0 |
0 |
0 |
0.000 |
| 21 |
84 |
|
[SO4]F:2302 |
4 |
1 |
186 |
◊ |
H |
-y,x,z+1/4 |
3_555 |
8 |
4 |
13847 |
63.0 |
-8.3 |
0.811 |
4 |
0 |
0 |
0.000 |
| 22 |
85 |
|
[SO4]J:303 |
4 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
6 |
4 |
13941 |
61.3 |
-7.9 |
0.836 |
2 |
0 |
0 |
0.092 |
| 23 |
86 |
|
[SO4]D:303 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
14145 |
59.0 |
-6.8 |
0.931 |
1 |
0 |
0 |
0.074 |
| 24 |
87 |
|
[SO4]D:303 |
4 |
1 |
186 |
◊ |
D |
-y,x-1,z+1/4 |
3_545 |
5 |
3 |
14145 |
58.2 |
-7.0 |
0.891 |
3 |
0 |
0 |
0.000 |
| 25 |
88 |
|
[SO4]A:2303 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
14049 |
53.4 |
-6.6 |
0.875 |
2 |
0 |
0 |
0.076 |
| 26 |
89 |
|
[SO4]A:2303 |
4 |
1 |
186 |
◊ |
A |
-y,x-1,z+1/4 |
3_545 |
5 |
3 |
14049 |
48.8 |
-5.8 |
0.915 |
0 |
0 |
0 |
0.000 |
| 27 |
90 |
|
K |
6 |
3 |
13898 |
◊ |
I |
x,y,z |
1_555 |
8 |
3 |
13922 |
41.4 |
0.5 |
0.640 |
0 |
0 |
0 |
0.000 |
91 |
|
F |
8 |
4 |
13888 |
◊ |
H |
-y,x,z+1/4 |
3_555 |
7 |
4 |
13847 |
39.4 |
0.1 |
0.684 |
0 |
0 |
0 |
0.000 |
92 |
|
C |
6 |
3 |
13894 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
14049 |
28.4 |
0.1 |
0.650 |
0 |
0 |
0 |
0.000 |
| Average: |
36.4 |
0.2 |
0.658 |
0 |
0 |
0 |
0.000 |
| 28 |
93 |
|
[SO4]J:303 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
6 |
3 |
13850 |
36.5 |
-3.7 |
0.917 |
1 |
0 |
0 |
0.000 |
| 29 |
94 |
|
[SO4]F:2302 |
3 |
1 |
186 |
f |
I |
-y,x,z+1/4 |
3_555 |
3 |
2 |
13922 |
35.0 |
-3.5 |
0.938 |
1 |
0 |
0 |
0.042 |
| 30 |
95 |
|
E |
10 |
2 |
13870 |
◊ |
K |
-y,x-1,z+1/4 |
3_545 |
5 |
4 |
13898 |
35.0 |
-0.4 |
0.573 |
0 |
0 |
0 |
0.000 |
| 31 |
96 |
|
E |
3 |
2 |
13870 |
◊ |
J |
-y,x-1,z+1/4 |
3_545 |
10 |
3 |
13941 |
31.8 |
-0.0 |
0.664 |
0 |
0 |
0 |
0.000 |
| 32 |
97 |
|
[SO4]D:303 |
3 |
1 |
186 |
◊ |
[FAD]D:302 |
-y,x-1,z+1/4 |
3_545 |
3 |
1 |
1006 |
22.6 |
-3.8 |
0.510 |
0 |
0 |
0 |
0.000 |
| 33 |
98 |
|
[SO4]J:303 |
3 |
1 |
186 |
f |
[FAD]J:302 |
x,y,z |
1_555 |
2 |
1 |
1001 |
14.7 |
-2.3 |
0.539 |
0 |
0 |
0 |
0.024 |
| 34 |
99 |
|
[SO4]A:2303 |
1 |
1 |
186 |
f |
[FAD]A:2301 |
x,y,z |
1_555 |
1 |
1 |
998 |
12.8 |
-2.2 |
0.407 |
0 |
0 |
0 |
0.023 |
| 35 |
100 |
|
[SO4]F:2302 |
3 |
1 |
186 |
◊ |
[FAD]H:302 |
-y,x,z+1/4 |
3_555 |
2 |
1 |
1004 |
12.0 |
-1.9 |
0.565 |
0 |
0 |
0 |
0.000 |
| 36 |
101 |
|
C |
1 |
1 |
13894 |
◊ |
I |
-y+1,x-1,z+1/4 |
3_645 |
1 |
1 |
13922 |
1.1 |
-0.0 |
0.614 |
0 |
0 |
0 |
0.000 |
| 37 |
102 |
|
E |
1 |
1 |
13870 |
◊ |
F |
-y,x,z+1/4 |
3_555 |
1 |
1 |
13888 |
0.9 |
0.1 |
0.757 |
0 |
0 |
0 |
0.000 |
103 |
|
J |
1 |
1 |
13941 |
◊ |
K |
-x+1,-y,z-1/2 |
2_654 |
1 |
1 |
13898 |
0.7 |
0.0 |
0.740 |
0 |
0 |
0 |
0.000 |
| Average: |
0.8 |
0.1 |
0.749 |
0 |
0 |
0 |
0.000 |
|