| ## |
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 |
|
L |
96 |
24 |
8836 |
◊ |
K |
x,y,z |
1_555 |
96 |
23 |
8843 |
878.1 |
-10.3 |
0.166 |
8 |
14 |
0 |
0.123 |
2 |
|
B |
95 |
23 |
8832 |
◊ |
A |
x,y,z |
1_555 |
94 |
22 |
8824 |
876.0 |
-10.2 |
0.164 |
7 |
14 |
0 |
0.123 |
3 |
|
D |
97 |
23 |
8847 |
◊ |
C |
x,y,z |
1_555 |
94 |
23 |
8832 |
871.4 |
-10.2 |
0.169 |
7 |
14 |
0 |
0.123 |
4 |
|
F |
94 |
23 |
8832 |
◊ |
E |
x,y,z |
1_555 |
97 |
24 |
8836 |
871.0 |
-10.1 |
0.171 |
5 |
14 |
0 |
0.123 |
5 |
|
J |
92 |
22 |
8839 |
◊ |
I |
x,y,z |
1_555 |
95 |
22 |
8842 |
870.9 |
-10.2 |
0.163 |
6 |
14 |
0 |
0.123 |
6 |
|
H |
98 |
24 |
8830 |
◊ |
G |
x,y,z |
1_555 |
96 |
23 |
8829 |
869.0 |
-10.1 |
0.172 |
7 |
14 |
0 |
0.123 |
| Average: |
872.7 |
-10.2 |
0.167 |
7 |
14 |
0 |
0.123 |
| 2 |
7 |
|
K |
55 |
18 |
8843 |
◊ |
J |
x,y,z |
1_555 |
62 |
14 |
8839 |
560.9 |
-1.0 |
0.662 |
7 |
2 |
0 |
0.047 |
8 |
|
L |
53 |
18 |
8836 |
◊ |
F |
y,x,-z |
7_555 |
62 |
14 |
8832 |
560.8 |
-1.0 |
0.659 |
7 |
2 |
0 |
0.047 |
9 |
|
G |
63 |
15 |
8829 |
◊ |
B |
x,y,z |
1_555 |
56 |
18 |
8832 |
559.0 |
-0.9 |
0.670 |
7 |
2 |
0 |
0.047 |
10 |
|
I |
63 |
15 |
8842 |
◊ |
D |
y,x,-z |
7_555 |
53 |
18 |
8847 |
558.5 |
-0.8 |
0.672 |
6 |
2 |
0 |
0.047 |
11 |
|
C |
62 |
14 |
8832 |
◊ |
A |
y,x,-z |
7_555 |
55 |
18 |
8824 |
558.3 |
-0.9 |
0.670 |
7 |
2 |
0 |
0.047 |
12 |
|
I |
54 |
18 |
8842 |
◊ |
E |
x,y,z |
1_555 |
62 |
15 |
8836 |
556.3 |
-0.9 |
0.666 |
7 |
2 |
0 |
0.047 |
13 |
|
H |
53 |
18 |
8830 |
◊ |
D |
x,y,z |
1_555 |
62 |
14 |
8847 |
556.1 |
-0.9 |
0.667 |
6 |
2 |
0 |
0.047 |
14 |
|
C |
54 |
18 |
8832 |
◊ |
A |
x,y,z |
1_555 |
58 |
13 |
8824 |
555.3 |
-0.8 |
0.664 |
6 |
2 |
0 |
0.047 |
15 |
|
J |
53 |
18 |
8839 |
◊ |
B |
x,y,z |
1_555 |
58 |
13 |
8832 |
553.5 |
-0.9 |
0.660 |
6 |
2 |
0 |
0.047 |
16 |
|
K |
60 |
13 |
8843 |
◊ |
G |
x,y,z |
1_555 |
52 |
17 |
8829 |
552.6 |
-1.0 |
0.651 |
6 |
2 |
0 |
0.047 |
17 |
|
H |
59 |
14 |
8830 |
◊ |
E |
y,x,-z |
7_555 |
53 |
18 |
8836 |
552.6 |
-1.0 |
0.656 |
6 |
2 |
0 |
0.047 |
18 |
|
L |
61 |
13 |
8836 |
◊ |
F |
x,y,z |
1_555 |
54 |
18 |
8832 |
551.3 |
-1.0 |
0.656 |
6 |
2 |
0 |
0.047 |
| Average: |
556.3 |
-0.9 |
0.663 |
6 |
2 |
0 |
0.047 |
| 3 |
19 |
|
H |
60 |
16 |
8830 |
◊ |
C |
x,y,z |
1_555 |
51 |
14 |
8832 |
501.3 |
-6.1 |
0.216 |
7 |
8 |
0 |
0.151 |
20 |
|
K |
53 |
14 |
8843 |
◊ |
F |
x,y,z |
1_555 |
58 |
16 |
8832 |
501.2 |
-6.1 |
0.222 |
7 |
8 |
0 |
0.151 |
21 |
|
J |
58 |
16 |
8839 |
◊ |
A |
x,y,z |
1_555 |
51 |
14 |
8824 |
500.5 |
-5.9 |
0.220 |
7 |
8 |
0 |
0.151 |
22 |
|
G |
52 |
14 |
8829 |
◊ |
E |
y,x,-z |
7_555 |
59 |
16 |
8836 |
500.2 |
-6.0 |
0.220 |
7 |
8 |
0 |
0.151 |
23 |
|
L |
51 |
14 |
8836 |
◊ |
G |
x,y,z |
1_555 |
58 |
16 |
8829 |
498.4 |
-6.1 |
0.206 |
7 |
8 |
0 |
0.151 |
24 |
|
D |
54 |
14 |
8847 |
◊ |
A |
y,x,-z |
7_555 |
58 |
16 |
8824 |
497.0 |
-6.1 |
0.229 |
7 |
8 |
0 |
0.151 |
25 |
|
K |
58 |
16 |
8843 |
◊ |
I |
x,y,z |
1_555 |
53 |
14 |
8842 |
496.9 |
-6.1 |
0.221 |
7 |
8 |
0 |
0.151 |
26 |
|
J |
51 |
14 |
8839 |
◊ |
D |
y,x,-z |
7_555 |
60 |
16 |
8847 |
496.6 |
-6.0 |
0.218 |
7 |
8 |
0 |
0.151 |
27 |
|
L |
58 |
16 |
8836 |
◊ |
E |
y,x,-z |
7_555 |
52 |
14 |
8836 |
496.5 |
-6.0 |
0.222 |
7 |
8 |
0 |
0.151 |
28 |
|
C |
55 |
16 |
8832 |
◊ |
B |
x,y,z |
1_555 |
51 |
14 |
8832 |
495.3 |
-6.0 |
0.213 |
7 |
8 |
0 |
0.151 |
29 |
|
H |
53 |
14 |
8830 |
◊ |
B |
x,y,z |
1_555 |
60 |
16 |
8832 |
495.2 |
-6.0 |
0.227 |
7 |
8 |
0 |
0.151 |
30 |
|
I |
60 |
16 |
8842 |
◊ |
F |
x,y,z |
1_555 |
52 |
14 |
8832 |
494.9 |
-6.0 |
0.223 |
7 |
8 |
0 |
0.151 |
| Average: |
497.8 |
-6.0 |
0.220 |
7 |
8 |
0 |
0.151 |
| 4 |
31 |
|
[HEM]D:200 |
39 |
1 |
809 |
f |
D |
x,y,z |
1_555 |
42 |
13 |
8847 |
329.9 |
-10.0 |
0.307 |
0 |
0 |
0 |
0.091 |
32 |
|
[HEM]L:200 |
39 |
1 |
812 |
f |
L |
x,y,z |
1_555 |
40 |
13 |
8836 |
328.0 |
-9.8 |
0.297 |
0 |
0 |
0 |
0.091 |
33 |
|
[HEM]G:200 |
39 |
1 |
810 |
f |
H |
x,y,z |
1_555 |
42 |
13 |
8830 |
327.9 |
-9.9 |
0.312 |
0 |
0 |
0 |
0.091 |
34 |
|
[HEM]F:200 |
38 |
1 |
809 |
f |
F |
x,y,z |
1_555 |
40 |
13 |
8832 |
326.7 |
-9.8 |
0.299 |
0 |
0 |
0 |
0.091 |
35 |
|
[HEM]B:200 |
38 |
1 |
811 |
f |
B |
x,y,z |
1_555 |
40 |
13 |
8832 |
324.5 |
-9.6 |
0.307 |
0 |
0 |
0 |
0.091 |
36 |
|
[HEM]I:200 |
38 |
1 |
809 |
f |
J |
x,y,z |
1_555 |
40 |
13 |
8839 |
321.5 |
-9.6 |
0.308 |
0 |
0 |
0 |
0.091 |
| Average: |
326.4 |
-9.8 |
0.305 |
0 |
0 |
0 |
0.091 |
| 5 |
37 |
|
[HEM]I:200 |
37 |
1 |
809 |
◊ |
I |
x,y,z |
1_555 |
42 |
13 |
8842 |
328.2 |
-9.8 |
0.336 |
0 |
0 |
0 |
0.076 |
38 |
|
[HEM]G:200 |
38 |
1 |
810 |
◊ |
G |
x,y,z |
1_555 |
43 |
13 |
8829 |
328.0 |
-9.9 |
0.339 |
0 |
0 |
0 |
0.076 |
39 |
|
[HEM]F:200 |
37 |
1 |
809 |
◊ |
E |
x,y,z |
1_555 |
43 |
13 |
8836 |
325.8 |
-9.7 |
0.348 |
0 |
0 |
0 |
0.076 |
40 |
|
[HEM]D:200 |
38 |
1 |
809 |
◊ |
C |
x,y,z |
1_555 |
42 |
13 |
8832 |
325.4 |
-9.8 |
0.334 |
0 |
0 |
0 |
0.076 |
41 |
|
[HEM]L:200 |
37 |
1 |
812 |
◊ |
K |
x,y,z |
1_555 |
42 |
13 |
8843 |
323.8 |
-9.6 |
0.343 |
0 |
0 |
0 |
0.076 |
42 |
|
[HEM]B:200 |
37 |
1 |
811 |
◊ |
A |
x,y,z |
1_555 |
42 |
13 |
8824 |
318.8 |
-9.4 |
0.347 |
0 |
0 |
0 |
0.076 |
| Average: |
325.0 |
-9.7 |
0.341 |
0 |
0 |
0 |
0.076 |
| 6 |
43 |
|
G |
23 |
9 |
8829 |
◊ |
A |
-y-1/2,x+1/2,z+1/2 |
3_455 |
21 |
8 |
8824 |
168.6 |
-0.0 |
0.661 |
4 |
2 |
0 |
0.000 |
44 |
|
K |
21 |
8 |
8843 |
◊ |
C |
-y-1/2,x+1/2,z-1/2 |
3_454 |
23 |
9 |
8832 |
168.4 |
-0.0 |
0.658 |
4 |
2 |
0 |
0.000 |
| Average: |
168.5 |
-0.0 |
0.659 |
4 |
2 |
0 |
0.000 |
| 7 |
45 |
|
D |
17 |
6 |
8847 |
◊ |
E |
-y-1/2,x-1/2,z+1/2 |
3_445 |
20 |
8 |
8836 |
147.4 |
-2.1 |
0.363 |
0 |
0 |
0 |
0.000 |
46 |
|
F |
19 |
7 |
8832 |
◊ |
B |
-y-1/2,x+1/2,z-1/2 |
3_454 |
17 |
6 |
8832 |
147.4 |
-2.1 |
0.356 |
0 |
0 |
0 |
0.000 |
47 |
|
I |
17 |
6 |
8842 |
◊ |
H |
-y-1/2,x+1/2,z-1/2 |
3_454 |
20 |
8 |
8830 |
147.1 |
-2.1 |
0.363 |
0 |
0 |
0 |
0.000 |
48 |
|
L |
16 |
6 |
8836 |
◊ |
J |
-y-1/2,x+1/2,z+1/2 |
3_455 |
19 |
8 |
8839 |
144.6 |
-2.1 |
0.354 |
0 |
0 |
0 |
0.000 |
| Average: |
146.6 |
-2.1 |
0.359 |
0 |
0 |
0 |
0.000 |
| 8 |
49 |
|
[SO4]L:250 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
12 |
5 |
8836 |
75.7 |
-10.9 |
0.692 |
2 |
0 |
0 |
0.182 |
50 |
|
[SO4]I:250 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
11 |
5 |
8842 |
75.5 |
-10.8 |
0.689 |
2 |
0 |
0 |
0.182 |
51 |
|
[SO4]D:250 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
8847 |
75.4 |
-10.8 |
0.689 |
2 |
0 |
0 |
0.182 |
52 |
|
[SO4]H:250 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
8830 |
75.4 |
-10.8 |
0.696 |
2 |
0 |
0 |
0.182 |
53 |
|
[SO4]K:250 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
12 |
5 |
8843 |
75.3 |
-10.9 |
0.697 |
2 |
0 |
0 |
0.182 |
54 |
|
[SO4]C:250 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
8832 |
75.2 |
-10.9 |
0.699 |
2 |
0 |
0 |
0.182 |
55 |
|
[SO4]A:250 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
8824 |
75.1 |
-10.9 |
0.688 |
2 |
0 |
0 |
0.182 |
56 |
|
[SO4]J:250 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
12 |
5 |
8839 |
75.1 |
-10.9 |
0.697 |
2 |
0 |
0 |
0.182 |
57 |
|
[SO4]B:250 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
8832 |
75.0 |
-10.8 |
0.687 |
2 |
0 |
0 |
0.182 |
58 |
|
[SO4]F:250 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
8832 |
75.0 |
-10.9 |
0.698 |
2 |
0 |
0 |
0.182 |
59 |
|
[SO4]E:250 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
8836 |
74.6 |
-10.8 |
0.695 |
2 |
0 |
0 |
0.182 |
60 |
|
[SO4]G:250 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
8829 |
74.1 |
-10.8 |
0.699 |
2 |
0 |
0 |
0.182 |
| Average: |
75.1 |
-10.8 |
0.694 |
2 |
0 |
0 |
0.182 |
| 9 |
61 |
|
L |
10 |
3 |
8836 |
◊ |
L |
y,x,-z |
7_555 |
10 |
3 |
8836 |
63.8 |
2.2 |
0.895 |
0 |
0 |
0 |
0.000 |
62 |
|
K |
9 |
3 |
8843 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
8832 |
62.5 |
2.1 |
0.890 |
0 |
0 |
0 |
0.000 |
63 |
|
A |
9 |
3 |
8824 |
◊ |
A |
y,x,-z |
7_555 |
10 |
3 |
8824 |
60.8 |
1.9 |
0.874 |
0 |
0 |
0 |
0.000 |
64 |
|
E |
8 |
3 |
8836 |
◊ |
D |
y,x,-z |
7_555 |
8 |
3 |
8847 |
55.9 |
1.9 |
0.887 |
0 |
0 |
0 |
0.000 |
65 |
|
C |
9 |
3 |
8832 |
◊ |
C |
y,x,-z |
7_555 |
8 |
3 |
8832 |
55.0 |
1.7 |
0.869 |
0 |
0 |
0 |
0.000 |
66 |
|
I |
8 |
3 |
8842 |
◊ |
H |
y,x,-z |
7_555 |
8 |
3 |
8830 |
54.8 |
2.0 |
0.896 |
0 |
0 |
0 |
0.000 |
67 |
|
J |
8 |
3 |
8839 |
◊ |
G |
x,y,z |
1_555 |
7 |
3 |
8829 |
52.8 |
1.8 |
0.886 |
0 |
0 |
0 |
0.000 |
68 |
|
F |
8 |
3 |
8832 |
◊ |
F |
y,x,-z |
7_555 |
8 |
3 |
8832 |
51.3 |
1.6 |
0.866 |
0 |
0 |
0 |
0.000 |
| Average: |
57.1 |
1.9 |
0.883 |
0 |
0 |
0 |
0.000 |
| 10 |
69 |
|
[FE2]B:400 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
8832 |
61.7 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
70 |
|
[FE2]G:400 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
8829 |
61.7 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
71 |
|
[FE2]C:400 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
8832 |
61.3 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
72 |
|
[FE2]J:400 |
1 |
1 |
137 |
f |
J |
x,y,z |
1_555 |
9 |
5 |
8839 |
61.2 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
73 |
|
[FE2]A:400 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
8824 |
61.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.124 |
74 |
|
[FE2]L:400 |
1 |
1 |
137 |
f |
L |
x,y,z |
1_555 |
9 |
5 |
8836 |
61.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.124 |
75 |
|
[FE2]K:400 |
1 |
1 |
137 |
f |
K |
x,y,z |
1_555 |
9 |
5 |
8843 |
61.0 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.124 |
76 |
|
[FE2]H:400 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
8830 |
61.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
77 |
|
[FE2]D:400 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
8847 |
61.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
78 |
|
[FE2]F:400 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
10 |
5 |
8832 |
61.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
79 |
|
[FE2]I:400 |
1 |
1 |
137 |
f |
I |
x,y,z |
1_555 |
9 |
5 |
8842 |
60.8 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
80 |
|
[FE2]E:400 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
8836 |
60.7 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
| Average: |
61.1 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.124 |
| 11 |
81 |
|
[FE2]I:301 |
1 |
1 |
137 |
f |
I |
x,y,z |
1_555 |
10 |
5 |
8842 |
60.7 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
82 |
|
[FE2]D:301 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
8847 |
60.7 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
83 |
|
[FE2]G:301 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
9 |
5 |
8829 |
60.3 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
84 |
|
[FE2]B:301 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
8832 |
60.2 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
85 |
|
[FE2]F:301 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
10 |
5 |
8832 |
60.2 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
86 |
|
[FE2]J:301 |
1 |
1 |
137 |
f |
J |
x,y,z |
1_555 |
10 |
5 |
8839 |
60.1 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
87 |
|
[FE2]H:301 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
8830 |
60.1 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
88 |
|
[FE2]A:301 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8824 |
60.0 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
89 |
|
[FE2]E:301 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
8836 |
60.0 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
90 |
|
[FE2]C:301 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
8832 |
59.9 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
91 |
|
[FE2]L:301 |
1 |
1 |
137 |
f |
L |
x,y,z |
1_555 |
8 |
5 |
8836 |
59.9 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
92 |
|
[FE2]K:301 |
1 |
1 |
137 |
f |
K |
x,y,z |
1_555 |
8 |
5 |
8843 |
59.6 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
| Average: |
60.1 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.176 |
| 12 |
93 |
|
[FE2]B:300 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
8832 |
59.5 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
94 |
|
[FE2]C:300 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
8832 |
59.3 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
95 |
|
[FE2]J:300 |
1 |
1 |
137 |
f |
J |
x,y,z |
1_555 |
9 |
4 |
8839 |
59.3 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
96 |
|
[FE2]A:300 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
8824 |
59.3 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
97 |
|
[FE2]D:300 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
8847 |
59.2 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
98 |
|
[FE2]E:300 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
8836 |
59.2 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
99 |
|
[FE2]H:300 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
8830 |
59.2 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
100 |
|
[FE2]L:300 |
1 |
1 |
137 |
f |
L |
x,y,z |
1_555 |
8 |
4 |
8836 |
59.1 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
101 |
|
[FE2]I:300 |
1 |
1 |
137 |
f |
I |
x,y,z |
1_555 |
8 |
4 |
8842 |
59.0 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
102 |
|
[FE2]G:300 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
9 |
4 |
8829 |
59.0 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
103 |
|
[FE2]K:300 |
1 |
1 |
137 |
f |
K |
x,y,z |
1_555 |
8 |
4 |
8843 |
58.8 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
104 |
|
[FE2]F:300 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
8 |
4 |
8832 |
58.8 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.174 |
| Average: |
59.1 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.174 |
| 13 |
105 |
|
[SO4]A:401 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8824 |
57.3 |
-7.0 |
0.879 |
2 |
0 |
0 |
0.055 |
| 14 |
106 |
|
[SO4]B:401 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
8832 |
55.7 |
-6.8 |
0.869 |
2 |
0 |
0 |
0.053 |
| 15 |
107 |
|
[SO4]F:401 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
10 |
5 |
8842 |
55.0 |
-6.8 |
0.872 |
2 |
0 |
0 |
0.056 |
| 16 |
108 |
|
[SO4]A:401 |
4 |
1 |
186 |
◊ |
J |
x,y,z |
1_555 |
9 |
5 |
8839 |
54.9 |
-6.7 |
0.873 |
2 |
0 |
0 |
0.035 |
| 17 |
109 |
|
[SO4]G:401 |
5 |
1 |
184 |
◊ |
E |
y,x,-z |
7_555 |
10 |
5 |
8836 |
54.6 |
-6.6 |
0.875 |
2 |
0 |
0 |
0.036 |
| 18 |
110 |
|
[SO4]F:401 |
5 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
10 |
5 |
8832 |
54.2 |
-6.6 |
0.883 |
2 |
0 |
0 |
0.037 |
111 |
|
[SO4]G:401 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
8 |
5 |
8836 |
53.3 |
-6.4 |
0.876 |
2 |
0 |
0 |
0.037 |
| Average: |
53.7 |
-6.5 |
0.879 |
2 |
0 |
0 |
0.037 |
| 19 |
112 |
|
[SO4]B:401 |
5 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
10 |
5 |
8830 |
53.7 |
-6.4 |
0.878 |
2 |
0 |
0 |
0.034 |
| 20 |
113 |
|
[SO4]F:401 |
5 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
8 |
5 |
8843 |
53.6 |
-6.4 |
0.895 |
2 |
0 |
0 |
0.035 |
| 21 |
114 |
|
[SO4]G:401 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
8829 |
53.3 |
-6.6 |
0.876 |
2 |
0 |
0 |
0.055 |
| 22 |
115 |
|
[SO4]B:401 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
8832 |
53.0 |
-6.5 |
0.874 |
2 |
0 |
0 |
0.034 |
| 23 |
116 |
|
[SO4]A:401 |
5 |
1 |
186 |
◊ |
D |
y,x,-z |
7_555 |
8 |
5 |
8847 |
52.2 |
-6.4 |
0.886 |
2 |
0 |
0 |
0.034 |
| 24 |
117 |
|
[FE2]F:301 |
1 |
1 |
137 |
f |
[FE2]F:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.8 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.040 |
| 25 |
118 |
|
[FE2]J:301 |
1 |
1 |
137 |
f |
[FE2]J:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.8 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.038 |
| 26 |
119 |
|
[FE2]C:301 |
1 |
1 |
137 |
f |
[FE2]C:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.8 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.040 |
| 27 |
120 |
|
[FE2]D:301 |
1 |
1 |
137 |
f |
[FE2]D:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.040 |
| 28 |
121 |
|
[FE2]G:301 |
1 |
1 |
137 |
f |
[FE2]G:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| 29 |
122 |
|
[FE2]E:301 |
1 |
1 |
137 |
f |
[FE2]E:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.040 |
| 30 |
123 |
|
[FE2]I:301 |
1 |
1 |
137 |
f |
[FE2]I:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.6 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| 31 |
124 |
|
[FE2]K:301 |
1 |
1 |
137 |
f |
[FE2]K:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.6 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.039 |
| 32 |
125 |
|
[FE2]B:301 |
1 |
1 |
137 |
f |
[FE2]B:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.6 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.035 |
| 33 |
126 |
|
[FE2]H:301 |
1 |
1 |
137 |
f |
[FE2]H:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.4 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| 34 |
127 |
|
[FE2]L:301 |
1 |
1 |
137 |
f |
[FE2]L:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.3 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.039 |
| 35 |
128 |
|
[FE2]A:301 |
1 |
1 |
137 |
f |
[FE2]A:300 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.035 |
| 36 |
129 |
|
[SO4]L:250 |
3 |
1 |
185 |
◊ |
F |
y,x,-z |
7_555 |
3 |
1 |
8832 |
17.0 |
-1.8 |
0.877 |
0 |
0 |
0 |
0.019 |
130 |
|
[SO4]D:250 |
3 |
1 |
185 |
◊ |
I |
y,x,-z |
7_555 |
3 |
1 |
8842 |
16.7 |
-1.7 |
0.874 |
0 |
0 |
0 |
0.019 |
131 |
|
[SO4]K:250 |
3 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
8839 |
16.2 |
-1.7 |
0.874 |
0 |
0 |
0 |
0.019 |
132 |
|
[SO4]H:250 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8847 |
16.1 |
-1.6 |
0.875 |
0 |
0 |
0 |
0.019 |
133 |
|
[SO4]I:250 |
3 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8836 |
16.0 |
-1.7 |
0.872 |
0 |
0 |
0 |
0.019 |
134 |
|
[SO4]B:250 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8829 |
15.9 |
-1.7 |
0.873 |
0 |
0 |
0 |
0.019 |
135 |
|
[SO4]A:250 |
3 |
1 |
185 |
◊ |
C |
y,x,-z |
7_555 |
3 |
1 |
8832 |
15.8 |
-1.7 |
0.871 |
0 |
0 |
0 |
0.019 |
136 |
|
[SO4]F:250 |
3 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
8836 |
15.6 |
-1.6 |
0.872 |
0 |
0 |
0 |
0.019 |
137 |
|
[SO4]J:250 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
8832 |
15.4 |
-1.6 |
0.872 |
0 |
0 |
0 |
0.019 |
138 |
|
[SO4]E:250 |
3 |
1 |
184 |
◊ |
H |
y,x,-z |
7_555 |
3 |
1 |
8830 |
15.4 |
-1.6 |
0.872 |
0 |
0 |
0 |
0.019 |
139 |
|
[SO4]C:250 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8824 |
15.3 |
-1.6 |
0.872 |
0 |
0 |
0 |
0.019 |
140 |
|
[SO4]G:250 |
3 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
8843 |
14.9 |
-1.6 |
0.869 |
0 |
0 |
0 |
0.019 |
| Average: |
15.9 |
-1.7 |
0.873 |
0 |
0 |
0 |
0.019 |
| 37 |
141 |
|
K |
2 |
1 |
8843 |
◊ |
B |
-y-1/2,x+1/2,z-1/2 |
3_454 |
1 |
1 |
8832 |
8.9 |
-0.1 |
0.435 |
0 |
0 |
0 |
0.000 |
142 |
|
D |
1 |
1 |
8847 |
◊ |
G |
-x-1/2,y-1/2,-z+1/2 |
5_445 |
2 |
1 |
8829 |
8.8 |
-0.1 |
0.445 |
0 |
0 |
0 |
0.000 |
143 |
|
I |
1 |
1 |
8842 |
◊ |
C |
-y-1/2,x+1/2,z-1/2 |
3_454 |
2 |
1 |
8832 |
8.5 |
-0.1 |
0.452 |
0 |
0 |
0 |
0.000 |
144 |
|
L |
1 |
1 |
8836 |
◊ |
A |
-y-1/2,x+1/2,z+1/2 |
3_455 |
2 |
1 |
8824 |
8.1 |
-0.1 |
0.458 |
0 |
0 |
0 |
0.000 |
| Average: |
8.6 |
-0.1 |
0.447 |
0 |
0 |
0 |
0.000 |
|