| ## |
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 |
447 |
112 |
20833 |
◊ |
L |
x,y,z |
1_555 |
445 |
105 |
16884 |
3980.3 |
-61.3 |
0.892 |
44 |
13 |
0 |
0.338 |
| 2 |
2 |
|
H |
303 |
85 |
17421 |
◊ |
M |
x,y,z |
1_555 |
260 |
63 |
20833 |
2675.5 |
-18.0 |
0.903 |
43 |
16 |
0 |
0.274 |
| 3 |
3 |
|
M |
280 |
68 |
20833 |
◊ |
C |
x,y,z |
1_555 |
270 |
68 |
18298 |
2599.5 |
-24.4 |
0.567 |
34 |
8 |
0 |
0.182 |
| 4 |
4 |
|
H |
195 |
58 |
17421 |
◊ |
L |
x,y,z |
1_555 |
185 |
46 |
16884 |
1768.7 |
-16.7 |
0.548 |
28 |
6 |
0 |
0.346 |
| 5 |
5 |
|
L |
186 |
49 |
16884 |
◊ |
C |
x,y,z |
1_555 |
172 |
46 |
18298 |
1614.4 |
-17.7 |
0.285 |
25 |
4 |
0 |
0.163 |
| 6 |
6 |
|
[BCB]M:806 |
61 |
1 |
1352 |
f |
M |
x,y,z |
1_555 |
87 |
34 |
20833 |
610.7 |
-9.5 |
0.580 |
1 |
0 |
0 |
0.069 |
| 7 |
7 |
|
[HEM]C:340 |
43 |
1 |
831 |
cf |
C |
x,y,z |
1_555 |
70 |
31 |
18298 |
577.1 |
-23.3 |
0.264 |
2 |
0 |
0 |
0.134 |
| 8 |
8 |
|
[HEM]C:337 |
43 |
1 |
841 |
cf |
C |
x,y,z |
1_555 |
87 |
27 |
18298 |
568.6 |
-24.8 |
0.249 |
8 |
0 |
0 |
0.157 |
| 9 |
9 |
|
[NS5]M:600 |
33 |
1 |
1100 |
f |
M |
x,y,z |
1_555 |
77 |
25 |
20833 |
566.9 |
-7.8 |
0.408 |
0 |
0 |
0 |
0.054 |
| 10 |
10 |
|
[HEM]C:339 |
43 |
1 |
848 |
cf |
C |
x,y,z |
1_555 |
79 |
28 |
18298 |
542.5 |
-20.6 |
0.470 |
5 |
0 |
0 |
0.126 |
| 11 |
11 |
|
[HEM]C:338 |
43 |
1 |
794 |
cf |
C |
x,y,z |
1_555 |
74 |
33 |
18298 |
540.0 |
-22.7 |
0.232 |
4 |
0 |
0 |
0.135 |
| 12 |
12 |
|
[BCB]L:302 |
59 |
1 |
1345 |
f |
L |
x,y,z |
1_555 |
89 |
28 |
16884 |
534.5 |
-7.8 |
0.649 |
3 |
0 |
0 |
0.106 |
| 13 |
13 |
|
[BPB]L:402 |
52 |
1 |
1333 |
f |
L |
x,y,z |
1_555 |
94 |
29 |
16884 |
522.9 |
-6.5 |
0.747 |
1 |
0 |
0 |
0.080 |
| 14 |
14 |
|
[BPB]M:401 |
46 |
1 |
1357 |
◊ |
M |
x,y,z |
1_555 |
63 |
18 |
20833 |
489.0 |
-6.9 |
0.664 |
1 |
0 |
0 |
0.030 |
| 15 |
15 |
|
H |
45 |
13 |
17421 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
44 |
13 |
17421 |
439.1 |
-4.4 |
0.522 |
8 |
8 |
0 |
0.000 |
| 16 |
16 |
|
[MQ7]M:501 |
34 |
1 |
1148 |
◊ |
M |
x,y,z |
1_555 |
69 |
20 |
20833 |
404.4 |
-1.3 |
0.832 |
2 |
0 |
0 |
0.009 |
| 17 |
17 |
|
[BCB]M:805 |
42 |
1 |
1358 |
◊ |
L |
x,y,z |
1_555 |
43 |
12 |
16884 |
378.8 |
-4.7 |
0.534 |
0 |
0 |
0 |
0.019 |
| 18 |
18 |
|
H |
49 |
20 |
17421 |
◊ |
H |
-y+1,-x+1,-z-1/2 |
8_664 |
48 |
20 |
17421 |
378.4 |
-0.4 |
0.832 |
5 |
0 |
0 |
0.000 |
| 19 |
19 |
|
[BCB]M:805 |
38 |
1 |
1358 |
f |
M |
x,y,z |
1_555 |
30 |
15 |
20833 |
371.0 |
-8.7 |
0.158 |
0 |
0 |
0 |
0.061 |
| 20 |
20 |
|
H |
36 |
7 |
17421 |
◊ |
C |
x,y,z |
1_555 |
28 |
8 |
18298 |
328.5 |
-5.9 |
0.185 |
2 |
0 |
0 |
0.030 |
| 21 |
21 |
|
[BCB]L:304 |
38 |
1 |
1177 |
f |
L |
x,y,z |
1_555 |
40 |
16 |
16884 |
317.9 |
-7.6 |
0.293 |
0 |
0 |
0 |
0.087 |
| 22 |
22 |
|
[LDA]H:703 |
15 |
1 |
504 |
◊ |
H |
x,y,z |
1_555 |
43 |
13 |
17421 |
314.6 |
1.9 |
0.404 |
0 |
0 |
0 |
0.000 |
| 23 |
23 |
|
C |
33 |
11 |
18298 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
30 |
9 |
18298 |
291.8 |
-2.4 |
0.557 |
3 |
1 |
0 |
0.000 |
| 24 |
24 |
|
[LDA]M:706 |
15 |
1 |
508 |
f |
M |
x,y,z |
1_555 |
41 |
13 |
20833 |
268.2 |
2.1 |
0.537 |
0 |
0 |
0 |
0.000 |
| 25 |
25 |
|
[LDA]L:707 |
15 |
1 |
524 |
f |
L |
x,y,z |
1_555 |
39 |
10 |
16884 |
260.9 |
-2.5 |
0.186 |
1 |
0 |
0 |
0.033 |
| 26 |
26 |
|
[BPB]M:401 |
32 |
1 |
1357 |
f |
L |
x,y,z |
1_555 |
32 |
10 |
16884 |
249.8 |
-8.1 |
0.251 |
0 |
0 |
0 |
0.093 |
| 27 |
27 |
|
[MQ7]M:501 |
17 |
1 |
1148 |
f |
L |
x,y,z |
1_555 |
32 |
10 |
16884 |
236.1 |
-7.3 |
0.159 |
0 |
0 |
0 |
0.084 |
| 28 |
28 |
|
[LDA]M:704 |
15 |
1 |
512 |
f |
M |
x,y,z |
1_555 |
33 |
11 |
20833 |
235.8 |
0.0 |
0.336 |
0 |
0 |
0 |
0.000 |
| 29 |
29 |
|
[BPB]L:402 |
25 |
1 |
1333 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
33 |
1 |
1177 |
226.8 |
-0.8 |
0.689 |
0 |
0 |
0 |
0.010 |
| 30 |
30 |
|
[BPB]L:402 |
36 |
1 |
1333 |
◊ |
M |
x,y,z |
1_555 |
33 |
10 |
20833 |
220.8 |
-6.8 |
0.301 |
0 |
0 |
0 |
0.028 |
| 31 |
31 |
|
[BCB]L:304 |
30 |
1 |
1177 |
◊ |
M |
x,y,z |
1_555 |
28 |
9 |
20833 |
213.2 |
-2.4 |
0.584 |
0 |
0 |
0 |
0.010 |
| 32 |
32 |
|
[LDA]L:702 |
14 |
1 |
496 |
◊ |
M |
x,y,z |
1_555 |
27 |
10 |
20833 |
190.4 |
1.0 |
0.402 |
0 |
0 |
0 |
0.000 |
| 33 |
33 |
|
[BCB]L:304 |
28 |
1 |
1177 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
31 |
1 |
1345 |
183.5 |
-2.1 |
0.614 |
0 |
0 |
0 |
0.024 |
| 34 |
34 |
|
[BPB]M:401 |
31 |
1 |
1357 |
◊ |
[BCB]M:806 |
x,y,z |
1_555 |
18 |
1 |
1352 |
174.2 |
0.7 |
0.792 |
0 |
0 |
0 |
0.000 |
| 35 |
35 |
|
[BPB]L:402 |
38 |
1 |
1333 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
16 |
1 |
1345 |
164.6 |
-0.1 |
0.735 |
0 |
0 |
0 |
0.001 |
| 36 |
36 |
|
H |
21 |
5 |
17421 |
◊ |
H |
y,x,-z |
7_555 |
21 |
5 |
17421 |
163.5 |
-1.6 |
0.585 |
0 |
0 |
0 |
0.000 |
| 37 |
37 |
|
[BPB]M:401 |
17 |
1 |
1357 |
◊ |
[BCB]M:805 |
x,y,z |
1_555 |
28 |
1 |
1358 |
161.3 |
0.2 |
0.663 |
0 |
0 |
0 |
0.000 |
| 38 |
38 |
|
[BCB]M:805 |
16 |
1 |
1358 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
27 |
1 |
1352 |
145.1 |
-1.5 |
0.567 |
0 |
0 |
0 |
0.011 |
| 39 |
39 |
|
[BCB]M:806 |
25 |
1 |
1352 |
◊ |
L |
x,y,z |
1_555 |
18 |
7 |
16884 |
144.6 |
-2.1 |
0.565 |
0 |
0 |
0 |
0.008 |
| 40 |
40 |
|
[LDA]H:701 |
12 |
1 |
512 |
f |
M |
x,y,z |
1_555 |
27 |
7 |
20833 |
141.7 |
-0.9 |
0.285 |
0 |
0 |
0 |
0.006 |
| 41 |
41 |
|
H |
12 |
4 |
17421 |
◊ |
L |
-y+1,-x+1,-z+1/2 |
8_665 |
18 |
5 |
16884 |
139.5 |
-2.4 |
0.450 |
1 |
0 |
0 |
0.000 |
| 42 |
42 |
|
[BCB]M:806 |
32 |
1 |
1352 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
30 |
1 |
1345 |
138.1 |
-3.3 |
0.551 |
0 |
0 |
0 |
0.013 |
| 43 |
43 |
|
[LDA]L:702 |
10 |
1 |
496 |
f |
L |
x,y,z |
1_555 |
15 |
5 |
16884 |
137.4 |
-1.6 |
0.202 |
0 |
0 |
0 |
0.018 |
| 44 |
44 |
|
[LDA]H:701 |
14 |
1 |
512 |
◊ |
H |
x,y,z |
1_555 |
15 |
6 |
17421 |
134.7 |
0.6 |
0.231 |
0 |
0 |
0 |
0.000 |
| 45 |
45 |
|
C |
16 |
5 |
18298 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
6 |
1 |
17421 |
108.3 |
-3.6 |
0.034 |
0 |
0 |
0 |
0.000 |
| 46 |
46 |
|
[MQ7]M:501 |
14 |
1 |
1148 |
f |
[BPB]L:402 |
x,y,z |
1_555 |
8 |
1 |
1333 |
98.6 |
-1.4 |
0.499 |
0 |
0 |
0 |
0.016 |
| 47 |
47 |
|
[NS5]M:600 |
10 |
1 |
1100 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
17 |
1 |
1358 |
97.5 |
-1.9 |
0.455 |
0 |
0 |
0 |
0.013 |
| 48 |
48 |
|
[MQ7]M:501 |
8 |
1 |
1148 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
13 |
5 |
17421 |
96.6 |
-2.4 |
0.322 |
0 |
0 |
0 |
0.000 |
| 49 |
49 |
|
[BCB]L:302 |
22 |
1 |
1345 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
20833 |
96.3 |
-1.1 |
0.685 |
0 |
0 |
0 |
0.005 |
| 50 |
50 |
|
[SO4]M:804 |
5 |
1 |
179 |
f |
M |
x,y,z |
1_555 |
19 |
11 |
20833 |
94.8 |
-14.4 |
0.814 |
6 |
0 |
0 |
0.118 |
| 51 |
51 |
|
[LDA]M:705 |
12 |
1 |
514 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
15 |
6 |
17421 |
94.6 |
2.5 |
0.466 |
0 |
0 |
0 |
0.000 |
| 52 |
52 |
|
[LDA]L:702 |
8 |
1 |
496 |
◊ |
H |
x,y,z |
1_555 |
15 |
3 |
17421 |
90.6 |
2.5 |
0.570 |
0 |
0 |
0 |
0.000 |
| 53 |
53 |
|
H |
8 |
3 |
17421 |
◊ |
L |
y,x,-z |
7_555 |
11 |
4 |
16884 |
86.7 |
0.0 |
0.647 |
0 |
0 |
0 |
0.000 |
| 54 |
54 |
|
[LDA]M:705 |
13 |
1 |
514 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
10 |
1 |
512 |
83.0 |
2.2 |
0.157 |
0 |
0 |
0 |
0.000 |
| 55 |
55 |
|
[LDA]M:705 |
9 |
1 |
514 |
◊ |
M |
x,y,z |
1_555 |
12 |
4 |
20833 |
77.9 |
0.9 |
0.400 |
0 |
0 |
0 |
0.000 |
| 56 |
56 |
|
[SO4]H:801 |
5 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
17421 |
74.5 |
-9.6 |
0.936 |
5 |
0 |
0 |
0.136 |
| 57 |
57 |
|
[SO4]M:803 |
5 |
1 |
181 |
f |
M |
x,y,z |
1_555 |
5 |
3 |
20833 |
67.9 |
-7.7 |
0.981 |
3 |
0 |
0 |
0.063 |
| 58 |
58 |
|
[HEM]C:337 |
3 |
1 |
841 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
8 |
4 |
18298 |
65.5 |
-1.6 |
0.473 |
0 |
0 |
0 |
0.000 |
| 59 |
59 |
|
[LDA]L:707 |
7 |
1 |
524 |
◊ |
M |
x,y,z |
1_555 |
6 |
2 |
20833 |
64.0 |
0.0 |
0.238 |
0 |
0 |
0 |
0.000 |
| 60 |
60 |
|
[SO4]M:802 |
5 |
1 |
181 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
20833 |
62.6 |
-7.7 |
0.954 |
4 |
0 |
0 |
0.066 |
| 61 |
61 |
|
[HEM]C:339 |
4 |
1 |
848 |
◊ |
L |
x,y,z |
1_555 |
15 |
2 |
16884 |
60.5 |
-1.7 |
0.686 |
0 |
0 |
0 |
0.009 |
| 62 |
62 |
|
[MQ7]M:501 |
7 |
1 |
1148 |
◊ |
[LDA]M:705 |
x,y,z |
1_555 |
7 |
1 |
514 |
55.3 |
1.6 |
0.464 |
0 |
0 |
0 |
0.000 |
| 63 |
63 |
|
[LDA]M:705 |
5 |
1 |
514 |
◊ |
L |
x,y,z |
1_555 |
7 |
2 |
16884 |
53.0 |
0.2 |
0.429 |
0 |
0 |
0 |
0.000 |
| 64 |
64 |
|
[LDA]H:701 |
6 |
1 |
512 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
6 |
1 |
1177 |
51.5 |
1.2 |
0.415 |
0 |
0 |
0 |
0.000 |
| 65 |
65 |
|
[SO4]M:804 |
4 |
1 |
179 |
f |
[LDA]M:704 |
x,y,z |
1_555 |
4 |
1 |
512 |
50.6 |
-5.8 |
0.513 |
0 |
0 |
0 |
0.040 |
| 66 |
66 |
|
[LDA]H:701 |
3 |
1 |
512 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
10 |
5 |
17421 |
50.2 |
-0.2 |
0.359 |
0 |
0 |
0 |
0.000 |
| 67 |
67 |
|
[BCB]M:805 |
5 |
1 |
1358 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
8 |
1 |
1345 |
50.0 |
-1.5 |
0.456 |
0 |
0 |
0 |
0.006 |
| 68 |
68 |
|
[HEM]C:339 |
7 |
1 |
848 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
20833 |
49.4 |
-1.7 |
0.515 |
0 |
0 |
0 |
0.008 |
| 69 |
69 |
|
[FE2]M:500 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
20833 |
48.5 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.060 |
| 70 |
70 |
|
[SO4]M:803 |
4 |
1 |
181 |
◊ |
H |
x,y,z |
1_555 |
5 |
4 |
17421 |
48.3 |
-5.8 |
0.662 |
0 |
0 |
0 |
0.040 |
| 71 |
71 |
|
[MQ7]M:501 |
6 |
1 |
1148 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
6 |
1 |
512 |
47.8 |
2.6 |
0.634 |
0 |
0 |
0 |
0.000 |
| 72 |
72 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
16884 |
47.4 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.026 |
| 73 |
73 |
|
[LDA]H:703 |
3 |
1 |
504 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
4 |
2 |
17421 |
47.0 |
-0.2 |
0.303 |
0 |
0 |
0 |
0.002 |
| 74 |
74 |
|
[BCB]M:805 |
4 |
1 |
1358 |
◊ |
[LDA]L:707 |
x,y,z |
1_555 |
6 |
1 |
524 |
45.5 |
1.5 |
0.433 |
0 |
0 |
0 |
0.000 |
| 75 |
75 |
|
[LDA]M:705 |
4 |
1 |
514 |
f |
H |
x,y,z |
1_555 |
6 |
4 |
17421 |
45.4 |
-0.3 |
0.369 |
0 |
0 |
0 |
0.003 |
| 76 |
76 |
|
[BCB]L:304 |
7 |
1 |
1177 |
◊ |
[BCB]M:806 |
x,y,z |
1_555 |
8 |
1 |
1352 |
45.2 |
-1.3 |
0.471 |
0 |
0 |
0 |
0.005 |
| 77 |
77 |
|
[SO4]M:802 |
4 |
1 |
181 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
16884 |
44.7 |
-6.3 |
0.838 |
0 |
0 |
0 |
0.026 |
| 78 |
78 |
|
[MQ7]M:501 |
6 |
1 |
1148 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
4 |
1 |
1345 |
41.9 |
0.3 |
0.680 |
0 |
0 |
0 |
0.000 |
| 79 |
79 |
|
[HEM]C:338 |
3 |
1 |
794 |
f |
[HEM]C:337 |
x,y,z |
1_555 |
3 |
1 |
841 |
41.5 |
-1.3 |
0.673 |
0 |
0 |
0 |
0.014 |
80 |
|
[HEM]C:340 |
3 |
1 |
831 |
f |
[HEM]C:339 |
x,y,z |
1_555 |
3 |
1 |
848 |
39.8 |
-1.3 |
0.672 |
0 |
0 |
0 |
0.014 |
| Average: |
40.7 |
-1.3 |
0.672 |
0 |
0 |
0 |
0.014 |
| 80 |
81 |
|
[SO4]H:801 |
4 |
1 |
183 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
20833 |
40.2 |
-5.2 |
0.956 |
2 |
0 |
0 |
0.042 |
| 81 |
82 |
|
[MQ7]M:501 |
4 |
1 |
1148 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
5 |
1 |
1177 |
37.8 |
2.5 |
0.901 |
0 |
0 |
0 |
0.000 |
| 82 |
83 |
|
[SO4]H:801 |
4 |
1 |
183 |
f |
[LDA]M:705 |
x,y,z |
1_555 |
3 |
1 |
514 |
33.5 |
-3.9 |
0.392 |
0 |
0 |
0 |
0.045 |
| 83 |
84 |
|
C |
6 |
2 |
18298 |
◊ |
M |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
20833 |
32.2 |
-0.6 |
0.335 |
0 |
0 |
0 |
0.000 |
| 84 |
85 |
|
[NS5]M:600 |
5 |
1 |
1100 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
4 |
1 |
1352 |
31.9 |
0.6 |
0.649 |
0 |
0 |
0 |
0.000 |
| 85 |
86 |
|
[HEM]C:340 |
3 |
1 |
831 |
f |
[HEM]C:338 |
x,y,z |
1_555 |
3 |
1 |
794 |
31.7 |
-1.0 |
0.756 |
0 |
0 |
0 |
0.006 |
| 86 |
87 |
|
[BCB]L:302 |
2 |
1 |
1345 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17421 |
30.2 |
0.3 |
0.464 |
0 |
0 |
0 |
0.000 |
| 87 |
88 |
|
[NS5]M:600 |
4 |
1 |
1100 |
◊ |
[BPB]M:401 |
x,y,z |
1_555 |
3 |
1 |
1357 |
30.2 |
1.0 |
0.659 |
0 |
0 |
0 |
0.000 |
| 88 |
89 |
|
[LDA]M:705 |
4 |
1 |
514 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
3 |
1 |
1345 |
30.1 |
1.0 |
0.484 |
0 |
0 |
0 |
0.000 |
| 89 |
90 |
|
[LDA]M:705 |
3 |
1 |
514 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1177 |
29.7 |
0.4 |
0.379 |
0 |
0 |
0 |
0.000 |
| 90 |
91 |
|
[LDA]L:702 |
2 |
1 |
496 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1177 |
24.4 |
-0.9 |
0.250 |
0 |
0 |
0 |
0.011 |
| 91 |
92 |
|
[SO4]M:802 |
4 |
1 |
181 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17421 |
22.2 |
-2.3 |
0.936 |
0 |
0 |
0 |
0.016 |
| 92 |
93 |
|
[BPB]L:402 |
1 |
1 |
1333 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
2 |
17421 |
14.1 |
0.2 |
0.544 |
0 |
0 |
0 |
0.000 |
| 93 |
94 |
|
[MQ7]M:501 |
3 |
1 |
1148 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17421 |
12.3 |
-0.1 |
0.627 |
0 |
0 |
0 |
0.001 |
| 94 |
95 |
|
[HEM]C:337 |
2 |
1 |
841 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
1 |
17421 |
12.2 |
-0.3 |
0.696 |
0 |
0 |
0 |
0.000 |
| 95 |
96 |
|
[SO4]H:801 |
3 |
1 |
183 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17421 |
9.3 |
-1.2 |
0.781 |
0 |
0 |
0 |
0.000 |
| 96 |
97 |
|
[BCB]L:304 |
1 |
1 |
1177 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
17421 |
7.2 |
-0.2 |
0.386 |
0 |
0 |
0 |
0.000 |
| 97 |
98 |
|
[SO4]M:803 |
1 |
1 |
181 |
◊ |
L |
x,y,z |
1_555 |
3 |
2 |
16884 |
7.1 |
-0.9 |
0.738 |
0 |
0 |
0 |
0.004 |
| 98 |
99 |
|
[BPB]M:401 |
1 |
1 |
1357 |
f |
[LDA]L:707 |
x,y,z |
1_555 |
2 |
1 |
524 |
6.3 |
-0.2 |
0.425 |
0 |
0 |
0 |
0.002 |
|