## |
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 |
|
M |
450 |
111 |
20797 |
◊ |
L |
x,y,z |
1_555 |
445 |
108 |
16863 |
3982.8 |
-59.4 |
0.927 |
41 |
13 |
0 |
0.322 |
2 |
2 |
|
H |
291 |
85 |
17415 |
◊ |
M |
x,y,z |
1_555 |
266 |
63 |
20797 |
2661.9 |
-14.5 |
0.961 |
45 |
20 |
0 |
0.266 |
3 |
3 |
|
M |
280 |
68 |
20797 |
◊ |
C |
x,y,z |
1_555 |
272 |
67 |
18101 |
2603.3 |
-25.0 |
0.600 |
32 |
8 |
0 |
0.184 |
4 |
4 |
|
H |
200 |
60 |
17415 |
◊ |
L |
x,y,z |
1_555 |
184 |
48 |
16863 |
1834.5 |
-17.3 |
0.619 |
28 |
4 |
0 |
0.332 |
5 |
5 |
|
L |
183 |
48 |
16863 |
◊ |
C |
x,y,z |
1_555 |
174 |
46 |
18101 |
1643.7 |
-18.4 |
0.248 |
23 |
5 |
0 |
0.160 |
6 |
6 |
|
[BCB]M:806 |
62 |
1 |
1350 |
f |
M |
x,y,z |
1_555 |
88 |
34 |
20797 |
608.4 |
-9.3 |
0.591 |
1 |
0 |
0 |
0.069 |
7 |
7 |
|
[NS5]M:600 |
38 |
1 |
1101 |
f |
M |
x,y,z |
1_555 |
79 |
25 |
20797 |
591.6 |
-7.9 |
0.413 |
0 |
0 |
0 |
0.056 |
8 |
8 |
|
[HEM]C:340 |
43 |
1 |
829 |
cf |
C |
x,y,z |
1_555 |
72 |
31 |
18101 |
573.2 |
-23.2 |
0.287 |
2 |
0 |
0 |
0.132 |
9 |
9 |
|
[HEM]C:337 |
43 |
1 |
842 |
cf |
C |
x,y,z |
1_555 |
83 |
27 |
18101 |
566.6 |
-24.8 |
0.255 |
8 |
0 |
0 |
0.155 |
10 |
10 |
|
[HEM]C:339 |
43 |
1 |
841 |
cf |
C |
x,y,z |
1_555 |
74 |
28 |
18101 |
532.8 |
-20.7 |
0.452 |
6 |
0 |
0 |
0.127 |
11 |
11 |
|
[BCB]L:302 |
59 |
1 |
1336 |
f |
L |
x,y,z |
1_555 |
93 |
28 |
16863 |
529.3 |
-7.9 |
0.679 |
3 |
0 |
0 |
0.101 |
12 |
12 |
|
[HEM]C:338 |
43 |
1 |
785 |
cf |
C |
x,y,z |
1_555 |
72 |
33 |
18101 |
528.3 |
-22.2 |
0.259 |
4 |
0 |
0 |
0.131 |
13 |
13 |
|
[BPB]L:402 |
53 |
1 |
1333 |
f |
L |
x,y,z |
1_555 |
91 |
29 |
16863 |
519.0 |
-6.7 |
0.741 |
1 |
0 |
0 |
0.078 |
14 |
14 |
|
H |
54 |
14 |
17415 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
54 |
14 |
17415 |
510.3 |
-6.9 |
0.421 |
10 |
8 |
0 |
0.000 |
15 |
15 |
|
[BPB]M:401 |
47 |
1 |
1369 |
f |
M |
x,y,z |
1_555 |
63 |
19 |
20797 |
482.8 |
-7.6 |
0.621 |
1 |
0 |
0 |
0.057 |
16 |
16 |
|
[MQ7]M:501 |
35 |
1 |
1158 |
◊ |
M |
x,y,z |
1_555 |
70 |
20 |
20797 |
407.5 |
-1.2 |
0.845 |
2 |
0 |
0 |
0.009 |
17 |
17 |
|
H |
51 |
19 |
17415 |
◊ |
H |
-y+1,-x+1,-z-1/2 |
8_664 |
50 |
19 |
17415 |
397.0 |
0.3 |
0.887 |
4 |
0 |
0 |
0.000 |
18 |
18 |
|
[BCB]M:805 |
42 |
1 |
1355 |
◊ |
L |
x,y,z |
1_555 |
45 |
15 |
16863 |
390.9 |
-4.0 |
0.544 |
0 |
0 |
0 |
0.016 |
19 |
19 |
|
[BCB]M:805 |
37 |
1 |
1355 |
f |
M |
x,y,z |
1_555 |
32 |
15 |
20797 |
337.9 |
-7.9 |
0.253 |
0 |
0 |
0 |
0.056 |
20 |
20 |
|
H |
35 |
7 |
17415 |
◊ |
C |
x,y,z |
1_555 |
30 |
8 |
18101 |
320.9 |
-5.7 |
0.221 |
2 |
0 |
0 |
0.028 |
21 |
21 |
|
[BCB]L:304 |
38 |
1 |
1178 |
f |
L |
x,y,z |
1_555 |
38 |
15 |
16863 |
313.8 |
-7.4 |
0.298 |
0 |
0 |
0 |
0.081 |
22 |
22 |
|
[LDA]H:703 |
15 |
1 |
503 |
◊ |
H |
x,y,z |
1_555 |
41 |
12 |
17415 |
292.0 |
0.5 |
0.329 |
0 |
0 |
0 |
0.000 |
23 |
23 |
|
C |
28 |
11 |
18101 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
35 |
9 |
18101 |
272.2 |
-2.7 |
0.526 |
2 |
1 |
0 |
0.000 |
24 |
24 |
|
[LDA]M:706 |
15 |
1 |
505 |
f |
M |
x,y,z |
1_555 |
35 |
10 |
20797 |
264.3 |
2.1 |
0.508 |
0 |
0 |
0 |
0.000 |
25 |
25 |
|
[ATZ]L:502 |
14 |
1 |
403 |
f |
L |
x,y,z |
1_555 |
45 |
16 |
16863 |
264.0 |
-6.8 |
0.568 |
2 |
0 |
0 |
0.084 |
26 |
26 |
|
[BPB]M:401 |
32 |
1 |
1369 |
◊ |
L |
x,y,z |
1_555 |
33 |
10 |
16863 |
246.1 |
-8.0 |
0.268 |
0 |
0 |
0 |
0.032 |
27 |
27 |
|
[LDA]M:704 |
14 |
1 |
504 |
f |
M |
x,y,z |
1_555 |
32 |
11 |
20797 |
238.8 |
-0.3 |
0.324 |
0 |
0 |
0 |
0.002 |
28 |
28 |
|
[MQ7]M:501 |
17 |
1 |
1158 |
f |
L |
x,y,z |
1_555 |
33 |
10 |
16863 |
236.4 |
-7.2 |
0.174 |
0 |
0 |
0 |
0.079 |
29 |
29 |
|
[BPB]L:402 |
34 |
1 |
1333 |
◊ |
M |
x,y,z |
1_555 |
34 |
10 |
20797 |
224.3 |
-6.9 |
0.294 |
0 |
0 |
0 |
0.028 |
30 |
30 |
|
[BPB]L:402 |
22 |
1 |
1333 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
34 |
1 |
1178 |
220.9 |
-1.5 |
0.657 |
0 |
0 |
0 |
0.016 |
31 |
31 |
|
[BCB]L:304 |
32 |
1 |
1178 |
◊ |
M |
x,y,z |
1_555 |
29 |
9 |
20797 |
213.5 |
-2.3 |
0.614 |
0 |
0 |
0 |
0.009 |
32 |
32 |
|
[LDA]L:702 |
13 |
1 |
494 |
◊ |
M |
x,y,z |
1_555 |
25 |
10 |
20797 |
191.7 |
0.5 |
0.365 |
0 |
0 |
0 |
0.000 |
33 |
33 |
|
[BCB]L:304 |
26 |
1 |
1178 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
30 |
1 |
1336 |
184.3 |
-2.0 |
0.622 |
0 |
0 |
0 |
0.022 |
34 |
34 |
|
[BPB]M:401 |
31 |
1 |
1369 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
18 |
1 |
1350 |
176.7 |
1.2 |
0.809 |
0 |
0 |
0 |
0.000 |
35 |
35 |
|
[BPB]L:402 |
36 |
1 |
1333 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
17 |
1 |
1336 |
166.4 |
0.5 |
0.774 |
0 |
0 |
0 |
0.000 |
36 |
36 |
|
[BPB]M:401 |
17 |
1 |
1369 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
28 |
1 |
1355 |
164.1 |
-1.6 |
0.614 |
0 |
0 |
0 |
0.011 |
37 |
37 |
|
H |
20 |
7 |
17415 |
◊ |
H |
y,x,-z |
7_555 |
20 |
7 |
17415 |
154.8 |
-1.5 |
0.600 |
0 |
0 |
0 |
0.000 |
38 |
38 |
|
[BCB]M:805 |
17 |
1 |
1355 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
28 |
1 |
1350 |
147.8 |
-1.7 |
0.571 |
0 |
0 |
0 |
0.012 |
39 |
39 |
|
[BCB]M:806 |
25 |
1 |
1350 |
◊ |
L |
x,y,z |
1_555 |
21 |
7 |
16863 |
144.1 |
-2.0 |
0.605 |
0 |
0 |
0 |
0.008 |
40 |
40 |
|
[LDA]L:705 |
11 |
1 |
504 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
19 |
6 |
17415 |
141.0 |
1.2 |
0.404 |
0 |
0 |
0 |
0.000 |
41 |
41 |
|
[LDA]H:701 |
14 |
1 |
514 |
◊ |
H |
x,y,z |
1_555 |
16 |
6 |
17415 |
137.8 |
0.6 |
0.243 |
0 |
0 |
0 |
0.000 |
42 |
42 |
|
[BCB]M:806 |
30 |
1 |
1350 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
30 |
1 |
1336 |
137.2 |
-3.2 |
0.548 |
0 |
0 |
0 |
0.013 |
43 |
43 |
|
[LDA]L:702 |
10 |
1 |
494 |
f |
L |
x,y,z |
1_555 |
15 |
5 |
16863 |
137.2 |
-1.2 |
0.219 |
0 |
0 |
0 |
0.013 |
44 |
44 |
|
[LDA]H:701 |
14 |
1 |
514 |
◊ |
M |
x,y,z |
1_555 |
26 |
7 |
20797 |
135.5 |
-0.3 |
0.293 |
0 |
0 |
0 |
0.000 |
45 |
45 |
|
C |
19 |
7 |
18101 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
8 |
2 |
17415 |
111.9 |
-3.7 |
0.066 |
1 |
0 |
0 |
0.000 |
46 |
46 |
|
[MQ7]M:501 |
10 |
1 |
1158 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
14 |
4 |
17415 |
105.4 |
-2.1 |
0.414 |
0 |
0 |
0 |
0.000 |
47 |
47 |
|
[MQ7]M:501 |
14 |
1 |
1158 |
f |
[BPB]L:402 |
x,y,z |
1_555 |
8 |
1 |
1333 |
99.6 |
-1.3 |
0.526 |
0 |
0 |
0 |
0.014 |
48 |
48 |
|
H |
7 |
3 |
17415 |
◊ |
L |
-y+1,-x+1,-z+1/2 |
8_665 |
10 |
4 |
16863 |
99.5 |
-1.3 |
0.494 |
1 |
0 |
0 |
0.000 |
49 |
49 |
|
[NS5]M:600 |
10 |
1 |
1101 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
17 |
1 |
1355 |
96.2 |
-1.8 |
0.481 |
0 |
0 |
0 |
0.013 |
50 |
50 |
|
[BCB]L:302 |
22 |
1 |
1336 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
20797 |
94.5 |
-1.1 |
0.700 |
0 |
0 |
0 |
0.004 |
51 |
51 |
|
[SO4]M:804 |
5 |
1 |
182 |
f |
M |
x,y,z |
1_555 |
19 |
9 |
20797 |
93.9 |
-13.7 |
0.843 |
5 |
0 |
0 |
0.113 |
52 |
52 |
|
[LDA]L:702 |
9 |
1 |
494 |
◊ |
H |
x,y,z |
1_555 |
16 |
3 |
17415 |
85.6 |
2.2 |
0.514 |
0 |
0 |
0 |
0.000 |
53 |
53 |
|
[LDA]L:705 |
12 |
1 |
504 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
9 |
1 |
514 |
81.7 |
2.6 |
0.206 |
0 |
0 |
0 |
0.000 |
54 |
54 |
|
[SO4]H:801 |
5 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
6 |
5 |
17415 |
79.5 |
-10.4 |
0.943 |
7 |
0 |
0 |
0.149 |
55 |
55 |
|
[SO4]M:803 |
5 |
1 |
184 |
f |
M |
x,y,z |
1_555 |
6 |
3 |
20797 |
68.0 |
-7.7 |
0.978 |
3 |
0 |
0 |
0.064 |
56 |
56 |
|
[LDA]H:701 |
4 |
1 |
514 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
10 |
4 |
17415 |
66.6 |
-1.1 |
0.209 |
0 |
0 |
0 |
0.012 |
57 |
57 |
|
[SO4]M:802 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
20797 |
63.1 |
-7.8 |
0.951 |
3 |
0 |
0 |
0.065 |
58 |
58 |
|
[HEM]C:337 |
3 |
1 |
842 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
8 |
4 |
18101 |
62.0 |
-1.6 |
0.479 |
0 |
0 |
0 |
0.000 |
59 |
59 |
|
[LDA]L:705 |
10 |
1 |
504 |
◊ |
M |
x,y,z |
1_555 |
10 |
3 |
20797 |
60.3 |
1.5 |
0.456 |
0 |
0 |
0 |
0.000 |
60 |
60 |
|
[HEM]C:339 |
4 |
1 |
841 |
◊ |
L |
x,y,z |
1_555 |
13 |
2 |
16863 |
59.4 |
-1.6 |
0.670 |
0 |
0 |
0 |
0.009 |
61 |
61 |
|
H |
5 |
3 |
17415 |
◊ |
L |
y,x,-z |
7_555 |
10 |
4 |
16863 |
58.3 |
-0.0 |
0.584 |
0 |
0 |
0 |
0.000 |
62 |
62 |
|
[NS5]M:600 |
4 |
1 |
1101 |
f |
[BPB]M:401 |
x,y,z |
1_555 |
7 |
1 |
1369 |
55.6 |
1.2 |
0.707 |
0 |
0 |
0 |
0.000 |
63 |
63 |
|
[MQ7]M:501 |
7 |
1 |
1158 |
◊ |
[LDA]L:705 |
x,y,z |
1_555 |
7 |
1 |
504 |
55.5 |
1.9 |
0.528 |
0 |
0 |
0 |
0.000 |
64 |
64 |
|
[LDA]H:701 |
8 |
1 |
514 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
6 |
1 |
1178 |
53.3 |
1.2 |
0.353 |
0 |
0 |
0 |
0.000 |
65 |
65 |
|
[SO4]M:804 |
4 |
1 |
182 |
f |
[LDA]M:704 |
x,y,z |
1_555 |
5 |
1 |
504 |
50.7 |
-6.0 |
0.380 |
0 |
0 |
0 |
0.042 |
66 |
66 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
M |
x,y,z |
1_555 |
9 |
5 |
20797 |
48.8 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.033 |
67 |
67 |
|
[BCB]M:805 |
5 |
1 |
1355 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
8 |
1 |
1336 |
48.0 |
-1.4 |
0.472 |
0 |
0 |
0 |
0.006 |
68 |
68 |
|
[HEM]C:339 |
4 |
1 |
841 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
20797 |
47.4 |
-1.6 |
0.403 |
0 |
0 |
0 |
0.007 |
69 |
69 |
|
[BCB]L:304 |
6 |
1 |
1178 |
◊ |
[BCB]M:806 |
x,y,z |
1_555 |
8 |
1 |
1350 |
46.8 |
-1.4 |
0.449 |
0 |
0 |
0 |
0.006 |
70 |
70 |
|
[FE2]M:500 |
1 |
1 |
137 |
cf |
L |
x,y,z |
1_555 |
10 |
3 |
16863 |
46.4 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.074 |
71 |
71 |
|
[SO4]M:803 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
6 |
4 |
17415 |
45.8 |
-5.6 |
0.579 |
0 |
0 |
0 |
0.039 |
72 |
72 |
|
[LDA]H:703 |
4 |
1 |
503 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
4 |
2 |
17415 |
44.6 |
-0.1 |
0.337 |
0 |
0 |
0 |
0.001 |
73 |
73 |
|
[MQ7]M:501 |
6 |
1 |
1158 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
3 |
1 |
1336 |
43.7 |
0.5 |
0.712 |
0 |
0 |
0 |
0.000 |
74 |
74 |
|
[SO4]M:802 |
4 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
16863 |
41.5 |
-5.8 |
0.855 |
0 |
0 |
0 |
0.023 |
75 |
75 |
|
[SO4]H:801 |
4 |
1 |
182 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
20797 |
41.3 |
-5.3 |
0.958 |
2 |
0 |
0 |
0.044 |
76 |
76 |
|
[MQ7]M:501 |
7 |
1 |
1158 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
5 |
1 |
514 |
40.6 |
2.3 |
0.599 |
0 |
0 |
0 |
0.000 |
77 |
77 |
|
[LDA]L:705 |
3 |
1 |
504 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
16863 |
40.4 |
0.1 |
0.410 |
0 |
0 |
0 |
0.000 |
78 |
78 |
|
[BCB]M:805 |
6 |
1 |
1355 |
◊ |
[ATZ]L:502 |
x,y,z |
1_555 |
3 |
1 |
403 |
39.5 |
2.0 |
0.773 |
0 |
0 |
0 |
0.000 |
79 |
79 |
|
[HEM]C:338 |
3 |
1 |
785 |
f |
[HEM]C:337 |
x,y,z |
1_555 |
3 |
1 |
842 |
38.5 |
-1.2 |
0.690 |
0 |
0 |
0 |
0.013 |
80 |
|
[HEM]C:340 |
3 |
1 |
829 |
f |
[HEM]C:339 |
x,y,z |
1_555 |
3 |
1 |
841 |
37.9 |
-1.2 |
0.675 |
0 |
0 |
0 |
0.013 |
Average: |
38.2 |
-1.2 |
0.683 |
0 |
0 |
0 |
0.013 |
80 |
81 |
|
[LDA]L:705 |
6 |
1 |
504 |
f |
H |
x,y,z |
1_555 |
6 |
3 |
17415 |
37.1 |
-0.1 |
0.320 |
0 |
0 |
0 |
0.002 |
81 |
82 |
|
[MQ7]M:501 |
4 |
1 |
1158 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
5 |
1 |
1178 |
35.7 |
2.3 |
0.894 |
0 |
0 |
0 |
0.000 |
82 |
83 |
|
[BCB]L:302 |
3 |
1 |
1336 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17415 |
33.9 |
0.1 |
0.414 |
0 |
0 |
0 |
0.000 |
83 |
84 |
|
[HEM]C:340 |
3 |
1 |
829 |
f |
[HEM]C:338 |
x,y,z |
1_555 |
2 |
1 |
785 |
33.8 |
-1.1 |
0.622 |
0 |
0 |
0 |
0.006 |
84 |
85 |
|
[LDA]L:705 |
3 |
1 |
504 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1178 |
31.1 |
0.6 |
0.388 |
0 |
0 |
0 |
0.000 |
85 |
86 |
|
C |
7 |
3 |
18101 |
◊ |
M |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
1 |
20797 |
30.9 |
-0.6 |
0.535 |
0 |
0 |
0 |
0.000 |
86 |
87 |
|
[LDA]L:705 |
5 |
1 |
504 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
3 |
1 |
1336 |
29.9 |
0.5 |
0.426 |
0 |
0 |
0 |
0.000 |
87 |
88 |
|
[LDA]L:702 |
2 |
1 |
494 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1178 |
29.2 |
-1.0 |
0.244 |
0 |
0 |
0 |
0.011 |
88 |
89 |
|
[SO4]M:802 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17415 |
23.7 |
-2.5 |
0.907 |
0 |
0 |
0 |
0.017 |
89 |
90 |
|
[NS5]M:600 |
6 |
1 |
1101 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
3 |
1 |
1350 |
23.7 |
0.6 |
0.657 |
0 |
0 |
0 |
0.000 |
90 |
91 |
|
[BPB]M:401 |
1 |
1 |
1369 |
◊ |
[ATZ]L:502 |
x,y,z |
1_555 |
1 |
1 |
403 |
21.7 |
0.3 |
0.459 |
0 |
0 |
0 |
0.000 |
91 |
92 |
|
[BPB]L:402 |
1 |
1 |
1333 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
2 |
17415 |
18.1 |
0.2 |
0.508 |
0 |
0 |
0 |
0.000 |
92 |
93 |
|
[SO4]H:801 |
3 |
1 |
182 |
f |
[LDA]L:705 |
x,y,z |
1_555 |
2 |
1 |
504 |
16.1 |
-2.1 |
0.470 |
0 |
0 |
0 |
0.023 |
93 |
94 |
|
[BCB]L:304 |
1 |
1 |
1178 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
17415 |
15.7 |
-0.5 |
0.208 |
0 |
0 |
0 |
0.000 |
94 |
95 |
|
[HEM]C:337 |
2 |
1 |
842 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
17415 |
11.2 |
-0.3 |
0.639 |
0 |
0 |
0 |
0.000 |
95 |
96 |
|
[MQ7]M:501 |
3 |
1 |
1158 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17415 |
11.1 |
-0.1 |
0.626 |
0 |
0 |
0 |
0.002 |
96 |
97 |
|
[SO4]H:801 |
1 |
1 |
182 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17415 |
10.4 |
-1.5 |
0.718 |
0 |
0 |
0 |
0.000 |
97 |
98 |
|
[SO4]M:803 |
1 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
5 |
3 |
16863 |
10.1 |
-1.3 |
0.788 |
0 |
0 |
0 |
0.005 |
98 |
99 |
|
[SO4]H:801 |
1 |
1 |
182 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
1 |
1 |
514 |
2.0 |
-0.3 |
0.516 |
0 |
0 |
0 |
0.000 |
|