| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
M |
454 |
111 |
20781 |
◊ |
L |
x,y,z |
1_555 |
444 |
106 |
16976 |
3976.4 |
-59.6 |
0.924 |
44 |
14 |
0 |
0.324 |
2 |
|
H |
293 |
85 |
17435 |
◊ |
M |
x,y,z |
1_555 |
265 |
65 |
20781 |
2668.6 |
-15.0 |
0.945 |
44 |
19 |
0 |
0.251 |
3 |
|
M |
283 |
69 |
20781 |
◊ |
C |
x,y,z |
1_555 |
277 |
68 |
18290 |
2602.9 |
-23.8 |
0.656 |
36 |
9 |
0 |
0.180 |
4 |
|
H |
196 |
58 |
17435 |
◊ |
L |
x,y,z |
1_555 |
184 |
49 |
16976 |
1829.7 |
-18.6 |
0.465 |
27 |
4 |
0 |
0.380 |
5 |
|
L |
182 |
47 |
16976 |
◊ |
C |
x,y,z |
1_555 |
165 |
46 |
18290 |
1635.8 |
-17.9 |
0.238 |
26 |
5 |
0 |
0.171 |
6 |
|
[BCB]M:806 |
62 |
1 |
1351 |
f |
M |
x,y,z |
1_555 |
89 |
35 |
20781 |
605.8 |
-10.0 |
0.582 |
1 |
0 |
0 |
0.070 |
7 |
|
[HEM]C:340 |
43 |
1 |
839 |
cf |
C |
x,y,z |
1_555 |
70 |
30 |
18290 |
580.1 |
-23.5 |
0.267 |
2 |
0 |
0 |
0.138 |
8 |
|
[NS5]M:600 |
36 |
1 |
1107 |
f |
M |
x,y,z |
1_555 |
80 |
25 |
20781 |
565.4 |
-7.4 |
0.443 |
0 |
0 |
0 |
0.050 |
9 |
|
[HEM]C:337 |
43 |
1 |
839 |
cf |
C |
x,y,z |
1_555 |
87 |
27 |
18290 |
557.7 |
-24.4 |
0.290 |
6 |
0 |
0 |
0.153 |
10 |
|
[HEM]C:339 |
43 |
1 |
847 |
cf |
C |
x,y,z |
1_555 |
82 |
28 |
18290 |
542.2 |
-21.0 |
0.466 |
6 |
0 |
0 |
0.134 |
11 |
|
[HEM]C:338 |
43 |
1 |
794 |
cf |
C |
x,y,z |
1_555 |
77 |
33 |
18290 |
536.7 |
-22.5 |
0.275 |
5 |
0 |
0 |
0.139 |
12 |
|
[BCB]L:302 |
58 |
1 |
1343 |
f |
L |
x,y,z |
1_555 |
97 |
28 |
16976 |
536.4 |
-8.1 |
0.672 |
3 |
0 |
0 |
0.115 |
13 |
|
[BPB]L:402 |
52 |
1 |
1340 |
f |
L |
x,y,z |
1_555 |
89 |
28 |
16976 |
524.8 |
-6.7 |
0.717 |
1 |
0 |
0 |
0.087 |
14 |
|
H |
49 |
13 |
17435 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
48 |
13 |
17435 |
506.0 |
-6.5 |
0.376 |
8 |
8 |
0 |
0.000 |
15 |
|
[BPB]M:401 |
50 |
1 |
1358 |
f |
M |
x,y,z |
1_555 |
65 |
19 |
20781 |
485.1 |
-7.9 |
0.638 |
1 |
0 |
0 |
0.056 |
16 |
|
H |
49 |
20 |
17435 |
◊ |
H |
-y+1,-x+1,-z-1/2 |
8_664 |
50 |
20 |
17435 |
418.8 |
-0.0 |
0.857 |
5 |
0 |
0 |
0.000 |
17 |
|
[MQ7]M:501 |
34 |
1 |
1154 |
◊ |
M |
x,y,z |
1_555 |
67 |
20 |
20781 |
412.1 |
-1.5 |
0.819 |
2 |
0 |
0 |
0.009 |
18 |
|
[BCB]M:805 |
43 |
1 |
1362 |
◊ |
L |
x,y,z |
1_555 |
44 |
12 |
16976 |
377.6 |
-3.8 |
0.608 |
0 |
0 |
0 |
0.015 |
19 |
|
[UQ2]L:502 |
23 |
1 |
557 |
f |
L |
x,y,z |
1_555 |
57 |
20 |
16976 |
365.1 |
-5.0 |
0.684 |
5 |
0 |
0 |
0.088 |
20 |
|
[BCB]M:805 |
36 |
1 |
1362 |
f |
M |
x,y,z |
1_555 |
31 |
14 |
20781 |
359.5 |
-8.2 |
0.194 |
0 |
0 |
0 |
0.055 |
21 |
|
H |
36 |
7 |
17435 |
◊ |
C |
x,y,z |
1_555 |
29 |
8 |
18290 |
323.5 |
-5.9 |
0.196 |
2 |
0 |
0 |
0.030 |
22 |
|
[BCB]L:304 |
38 |
1 |
1182 |
f |
L |
x,y,z |
1_555 |
40 |
16 |
16976 |
311.2 |
-7.0 |
0.339 |
0 |
0 |
0 |
0.085 |
23 |
|
C |
30 |
10 |
18290 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
33 |
9 |
18290 |
296.1 |
-2.4 |
0.558 |
4 |
2 |
0 |
0.000 |
24 |
|
[LDA]H:703 |
15 |
1 |
498 |
f |
H |
x,y,z |
1_555 |
39 |
12 |
17435 |
291.0 |
-0.1 |
0.286 |
0 |
0 |
0 |
0.001 |
25 |
|
[LDA]M:706 |
15 |
1 |
514 |
f |
M |
x,y,z |
1_555 |
40 |
12 |
20781 |
259.7 |
2.0 |
0.522 |
0 |
0 |
0 |
0.000 |
26 |
|
[BPB]M:401 |
32 |
1 |
1358 |
◊ |
L |
x,y,z |
1_555 |
32 |
10 |
16976 |
249.0 |
-7.6 |
0.294 |
0 |
0 |
0 |
0.030 |
27 |
|
[MQ7]M:501 |
17 |
1 |
1154 |
f |
L |
x,y,z |
1_555 |
32 |
10 |
16976 |
242.9 |
-7.5 |
0.161 |
0 |
0 |
0 |
0.091 |
28 |
|
[LDA]M:704 |
15 |
1 |
508 |
f |
M |
x,y,z |
1_555 |
33 |
12 |
20781 |
237.3 |
-0.0 |
0.329 |
0 |
0 |
0 |
0.000 |
29 |
|
[BPB]L:402 |
24 |
1 |
1340 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
31 |
1 |
1182 |
226.3 |
-0.9 |
0.676 |
0 |
0 |
0 |
0.011 |
30 |
|
[BPB]L:402 |
35 |
1 |
1340 |
◊ |
M |
x,y,z |
1_555 |
32 |
10 |
20781 |
225.5 |
-6.9 |
0.271 |
0 |
0 |
0 |
0.027 |
31 |
|
[BCB]L:304 |
30 |
1 |
1182 |
◊ |
M |
x,y,z |
1_555 |
27 |
9 |
20781 |
217.9 |
-2.5 |
0.560 |
0 |
0 |
0 |
0.010 |
32 |
|
[LDA]M:702 |
14 |
1 |
501 |
◊ |
M |
x,y,z |
1_555 |
27 |
10 |
20781 |
194.6 |
0.4 |
0.340 |
0 |
0 |
0 |
0.000 |
33 |
|
H |
22 |
7 |
17435 |
◊ |
H |
y,x,-z |
7_555 |
22 |
7 |
17435 |
190.1 |
-1.0 |
0.663 |
0 |
0 |
0 |
0.000 |
34 |
|
[BCB]L:304 |
27 |
1 |
1182 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
33 |
1 |
1343 |
185.3 |
-2.1 |
0.617 |
0 |
0 |
0 |
0.025 |
35 |
|
[BPB]M:401 |
30 |
1 |
1358 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
19 |
1 |
1351 |
170.9 |
0.5 |
0.788 |
0 |
0 |
0 |
0.000 |
36 |
|
[BPB]L:402 |
35 |
1 |
1340 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
16 |
1 |
1343 |
164.7 |
-0.1 |
0.730 |
0 |
0 |
0 |
0.000 |
37 |
|
[BPB]M:401 |
18 |
1 |
1358 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
27 |
1 |
1362 |
163.3 |
-0.0 |
0.660 |
0 |
0 |
0 |
0.000 |
38 |
|
[BCB]M:805 |
16 |
1 |
1362 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
27 |
1 |
1351 |
148.2 |
-1.3 |
0.568 |
0 |
0 |
0 |
0.009 |
39 |
|
[BCB]M:806 |
25 |
1 |
1351 |
◊ |
L |
x,y,z |
1_555 |
19 |
7 |
16976 |
143.6 |
-2.2 |
0.577 |
0 |
0 |
0 |
0.009 |
40 |
|
[BCB]M:806 |
30 |
1 |
1351 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
28 |
1 |
1343 |
137.9 |
-3.3 |
0.547 |
0 |
0 |
0 |
0.013 |
41 |
|
[LDA]M:701 |
14 |
1 |
507 |
◊ |
H |
x,y,z |
1_555 |
16 |
7 |
17435 |
136.6 |
0.4 |
0.245 |
0 |
0 |
0 |
0.000 |
42 |
|
[LDA]M:701 |
12 |
1 |
507 |
◊ |
M |
x,y,z |
1_555 |
26 |
7 |
20781 |
133.5 |
-0.8 |
0.302 |
0 |
0 |
0 |
0.000 |
43 |
|
[LDA]M:702 |
11 |
1 |
501 |
f |
L |
x,y,z |
1_555 |
15 |
5 |
16976 |
132.5 |
-1.3 |
0.203 |
0 |
0 |
0 |
0.016 |
44 |
|
[LDA]L:705 |
11 |
1 |
512 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
19 |
6 |
17435 |
129.3 |
0.7 |
0.328 |
0 |
0 |
0 |
0.000 |
45 |
|
H |
9 |
3 |
17435 |
◊ |
L |
-y+1,-x+1,-z+1/2 |
8_665 |
13 |
4 |
16976 |
112.5 |
-2.3 |
0.349 |
0 |
0 |
0 |
0.000 |
46 |
|
C |
16 |
6 |
18290 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
7 |
1 |
17435 |
110.0 |
-3.6 |
0.048 |
1 |
0 |
0 |
0.000 |
47 |
|
[MQ7]M:501 |
14 |
1 |
1154 |
f |
[BPB]L:402 |
x,y,z |
1_555 |
7 |
1 |
1340 |
102.5 |
-1.4 |
0.507 |
0 |
0 |
0 |
0.017 |
48 |
|
[NS5]M:600 |
10 |
1 |
1107 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
17 |
1 |
1362 |
100.4 |
-2.1 |
0.435 |
0 |
0 |
0 |
0.014 |
49 |
|
[BCB]L:302 |
21 |
1 |
1343 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
20781 |
97.5 |
-1.0 |
0.696 |
0 |
0 |
0 |
0.004 |
50 |
|
[SO4]M:804 |
5 |
1 |
182 |
f |
M |
x,y,z |
1_555 |
16 |
9 |
20781 |
97.2 |
-15.4 |
0.800 |
4 |
0 |
0 |
0.115 |
51 |
|
[LDA]M:702 |
9 |
1 |
501 |
◊ |
H |
x,y,z |
1_555 |
17 |
3 |
17435 |
96.0 |
2.8 |
0.565 |
0 |
0 |
0 |
0.000 |
52 |
|
[LDA]M:701 |
10 |
1 |
507 |
◊ |
[LDA]L:705 |
x,y,z |
1_555 |
12 |
1 |
512 |
88.7 |
2.7 |
0.196 |
0 |
0 |
0 |
0.000 |
53 |
|
H |
8 |
3 |
17435 |
◊ |
L |
y,x,-z |
7_555 |
12 |
4 |
16976 |
86.0 |
0.0 |
0.648 |
1 |
0 |
0 |
0.000 |
54 |
|
[SO4]H:801 |
5 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
17435 |
75.1 |
-9.8 |
0.935 |
5 |
0 |
0 |
0.146 |
55 |
|
[MQ7]M:501 |
7 |
1 |
1154 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
12 |
4 |
17435 |
72.1 |
-1.5 |
0.442 |
0 |
0 |
0 |
0.000 |
56 |
|
[SO4]M:803 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
5 |
3 |
20781 |
68.1 |
-7.8 |
0.981 |
3 |
0 |
0 |
0.061 |
57 |
|
[LDA]M:701 |
5 |
1 |
507 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
9 |
4 |
17435 |
65.0 |
-1.2 |
0.222 |
0 |
0 |
0 |
0.014 |
58 |
|
[HEM]C:337 |
3 |
1 |
839 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
8 |
4 |
18290 |
64.3 |
-1.6 |
0.484 |
0 |
0 |
0 |
0.000 |
59 |
|
[SO4]M:802 |
5 |
1 |
182 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
20781 |
62.3 |
-7.7 |
0.953 |
5 |
0 |
0 |
0.067 |
60 |
|
[LDA]L:705 |
8 |
1 |
512 |
◊ |
M |
x,y,z |
1_555 |
8 |
3 |
20781 |
61.6 |
0.8 |
0.389 |
0 |
0 |
0 |
0.000 |
61 |
|
[HEM]C:339 |
3 |
1 |
847 |
◊ |
L |
x,y,z |
1_555 |
15 |
2 |
16976 |
58.3 |
-1.6 |
0.590 |
0 |
0 |
0 |
0.009 |
62 |
|
[BCB]M:805 |
7 |
1 |
1362 |
◊ |
[UQ2]L:502 |
x,y,z |
1_555 |
6 |
1 |
557 |
56.7 |
1.0 |
0.688 |
0 |
0 |
0 |
0.000 |
63 |
|
[MQ7]M:501 |
7 |
1 |
1154 |
◊ |
[LDA]L:705 |
x,y,z |
1_555 |
8 |
1 |
512 |
56.7 |
1.9 |
0.472 |
0 |
0 |
0 |
0.000 |
64 |
|
[SO4]M:803 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
17435 |
53.5 |
-6.8 |
0.579 |
0 |
0 |
0 |
0.045 |
65 |
|
[LDA]H:703 |
3 |
1 |
498 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
5 |
2 |
17435 |
50.5 |
0.0 |
0.378 |
0 |
0 |
0 |
0.000 |
66 |
|
[HEM]C:339 |
4 |
1 |
847 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
20781 |
49.7 |
-1.8 |
0.374 |
0 |
0 |
0 |
0.008 |
67 |
|
[BCB]M:805 |
5 |
1 |
1362 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
8 |
1 |
1343 |
48.3 |
-1.4 |
0.472 |
0 |
0 |
0 |
0.006 |
68 |
|
[SO4]M:802 |
4 |
1 |
182 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
16976 |
47.8 |
-6.7 |
0.841 |
0 |
0 |
0 |
0.027 |
69 |
|
[FE2]M:500 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
10 |
5 |
20781 |
47.1 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.054 |
70 |
|
[NS5]M:600 |
6 |
1 |
1107 |
f |
[BPB]M:401 |
x,y,z |
1_555 |
6 |
1 |
1358 |
46.4 |
2.0 |
0.757 |
0 |
0 |
0 |
0.000 |
71 |
|
[SO4]M:804 |
4 |
1 |
182 |
f |
[LDA]M:704 |
x,y,z |
1_555 |
6 |
1 |
508 |
46.2 |
-5.2 |
0.391 |
0 |
0 |
0 |
0.035 |
72 |
|
[LDA]L:705 |
4 |
1 |
512 |
f |
H |
x,y,z |
1_555 |
6 |
3 |
17435 |
45.8 |
-0.5 |
0.277 |
0 |
0 |
0 |
0.006 |
73 |
|
[BCB]L:304 |
6 |
1 |
1182 |
◊ |
[BCB]M:806 |
x,y,z |
1_555 |
8 |
1 |
1351 |
45.6 |
-1.4 |
0.448 |
0 |
0 |
0 |
0.006 |
74 |
|
[SO4]H:801 |
3 |
1 |
182 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
20781 |
45.3 |
-6.0 |
0.917 |
1 |
0 |
0 |
0.043 |
75 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
16976 |
45.1 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.027 |
76 |
|
[MQ7]M:501 |
6 |
1 |
1154 |
◊ |
[LDA]M:701 |
x,y,z |
1_555 |
6 |
1 |
507 |
43.6 |
2.3 |
0.611 |
0 |
0 |
0 |
0.000 |
77 |
|
[LDA]M:701 |
5 |
1 |
507 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
6 |
1 |
1182 |
43.0 |
1.5 |
0.547 |
0 |
0 |
0 |
0.000 |
78 |
|
[MQ7]M:501 |
6 |
1 |
1154 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
4 |
1 |
1343 |
42.4 |
0.4 |
0.695 |
0 |
0 |
0 |
0.000 |
79 |
|
[LDA]L:705 |
5 |
1 |
512 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
16976 |
40.2 |
0.4 |
0.426 |
0 |
0 |
0 |
0.000 |
80 |
|
[HEM]C:340 |
3 |
1 |
839 |
f |
[HEM]C:339 |
x,y,z |
1_555 |
3 |
1 |
847 |
39.9 |
-1.3 |
0.674 |
0 |
0 |
0 |
0.007 |
81 |
|
[HEM]C:338 |
3 |
1 |
794 |
f |
[HEM]C:337 |
x,y,z |
1_555 |
2 |
1 |
839 |
39.2 |
-1.3 |
0.582 |
0 |
0 |
0 |
0.007 |
82 |
|
[MQ7]M:501 |
3 |
1 |
1154 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1182 |
38.5 |
2.5 |
0.915 |
0 |
0 |
0 |
0.000 |
83 |
|
[LDA]L:705 |
4 |
1 |
512 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1182 |
35.4 |
0.9 |
0.411 |
0 |
0 |
0 |
0.000 |
84 |
|
[HEM]C:340 |
3 |
1 |
839 |
f |
[HEM]C:338 |
x,y,z |
1_555 |
3 |
1 |
794 |
33.5 |
-1.1 |
0.738 |
0 |
0 |
0 |
0.006 |
85 |
|
[NS5]M:600 |
6 |
1 |
1107 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
3 |
1 |
1351 |
30.4 |
0.8 |
0.674 |
0 |
0 |
0 |
0.000 |
86 |
|
C |
5 |
2 |
18290 |
◊ |
M |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
1 |
20781 |
29.9 |
-0.6 |
0.432 |
0 |
0 |
0 |
0.000 |
87 |
|
[LDA]L:705 |
4 |
1 |
512 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
3 |
1 |
1343 |
29.3 |
1.3 |
0.515 |
0 |
0 |
0 |
0.000 |
88 |
|
[BCB]L:302 |
3 |
1 |
1343 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17435 |
28.1 |
0.1 |
0.451 |
0 |
0 |
0 |
0.000 |
89 |
|
[LDA]M:702 |
2 |
1 |
501 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1182 |
22.9 |
-0.9 |
0.264 |
0 |
0 |
0 |
0.011 |
90 |
|
[SO4]M:802 |
4 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17435 |
20.8 |
-1.9 |
0.891 |
0 |
0 |
0 |
0.013 |
91 |
|
[BCB]L:304 |
1 |
1 |
1182 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
1 |
17435 |
20.4 |
-0.7 |
0.244 |
0 |
0 |
0 |
0.000 |
92 |
|
[BPB]L:402 |
2 |
1 |
1340 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
2 |
17435 |
15.6 |
0.2 |
0.504 |
0 |
0 |
0 |
0.000 |
93 |
|
[SO4]H:801 |
3 |
1 |
182 |
f |
[LDA]L:705 |
x,y,z |
1_555 |
1 |
1 |
512 |
14.3 |
-1.8 |
0.514 |
0 |
0 |
0 |
0.022 |
94 |
|
[HEM]C:337 |
2 |
1 |
839 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
17435 |
13.9 |
-0.3 |
0.594 |
0 |
0 |
0 |
0.000 |
95 |
|
[UQ2]L:502 |
1 |
1 |
557 |
◊ |
M |
x,y,z |
1_555 |
3 |
2 |
20781 |
13.5 |
-0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
96 |
|
[MQ7]M:501 |
2 |
1 |
1154 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17435 |
12.1 |
-0.1 |
0.614 |
0 |
0 |
0 |
0.002 |
97 |
|
[BPB]M:401 |
1 |
1 |
1358 |
◊ |
[UQ2]L:502 |
x,y,z |
1_555 |
2 |
1 |
557 |
11.4 |
-0.0 |
0.523 |
0 |
0 |
0 |
0.000 |
98 |
|
[SO4]H:801 |
4 |
1 |
182 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
4 |
2 |
17435 |
10.3 |
-0.9 |
0.857 |
0 |
0 |
0 |
0.000 |
99 |
|
[SO4]M:803 |
1 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
16976 |
4.3 |
-0.6 |
0.783 |
0 |
0 |
0 |
0.002 |
100 |
|
[SO4]H:801 |
1 |
1 |
182 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
16976 |
3.8 |
-0.5 |
0.587 |
0 |
0 |
0 |
0.007 |
101 |
|
[SO4]H:801 |
1 |
1 |
182 |
◊ |
[LDA]M:701 |
x,y,z |
1_555 |
1 |
1 |
507 |
3.3 |
-0.5 |
0.516 |
0 |
0 |
0 |
0.000 |
102 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
[UQ2]L:502 |
x,y,z |
1_555 |
1 |
1 |
557 |
3.0 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.001 |
|