| ## |
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 |
456 |
112 |
21031 |
◊ |
L |
x,y,z |
1_555 |
443 |
107 |
17090 |
3975.5 |
-58.8 |
0.924 |
43 |
13 |
0 |
0.276 |
2 |
|
M |
271 |
64 |
21031 |
◊ |
H |
x,y,z |
1_555 |
293 |
84 |
17733 |
2677.0 |
-14.1 |
0.962 |
40 |
15 |
0 |
0.145 |
3 |
|
M |
288 |
71 |
21031 |
◊ |
C |
x,y,z |
1_555 |
281 |
69 |
19714 |
2666.4 |
-25.3 |
0.723 |
35 |
10 |
0 |
0.141 |
4 |
|
L |
207 |
52 |
17090 |
◊ |
C |
x,y,z |
1_555 |
188 |
46 |
19714 |
1792.9 |
-21.5 |
0.282 |
23 |
5 |
0 |
0.179 |
5 |
|
L |
177 |
46 |
17090 |
◊ |
H |
x,y,z |
1_555 |
200 |
59 |
17733 |
1791.0 |
-16.8 |
0.606 |
28 |
5 |
0 |
0.282 |
6 |
|
[BCB]M:404 |
61 |
1 |
1363 |
f |
M |
x,y,z |
1_555 |
87 |
34 |
21031 |
599.2 |
-9.5 |
0.515 |
1 |
0 |
0 |
0.042 |
7 |
|
[HEC]C:404 |
43 |
1 |
832 |
cf |
C |
x,y,z |
1_555 |
71 |
31 |
19714 |
577.9 |
-22.5 |
0.287 |
2 |
0 |
0 |
0.129 |
8 |
|
[HEC]C:401 |
43 |
1 |
840 |
cf |
C |
x,y,z |
1_555 |
91 |
27 |
19714 |
574.8 |
-23.9 |
0.293 |
10 |
0 |
0 |
0.156 |
9 |
|
H |
61 |
19 |
17733 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
61 |
19 |
17733 |
566.6 |
-3.9 |
0.703 |
6 |
4 |
0 |
0.000 |
10 |
|
[NS5]M:406 |
36 |
1 |
1055 |
f |
M |
x,y,z |
1_555 |
72 |
24 |
21031 |
555.4 |
-5.9 |
0.462 |
0 |
0 |
0 |
0.025 |
11 |
|
[HEC]C:403 |
43 |
1 |
856 |
cf |
C |
x,y,z |
1_555 |
79 |
29 |
19714 |
545.0 |
-20.7 |
0.445 |
4 |
0 |
0 |
0.124 |
12 |
|
[BPB]L:303 |
53 |
1 |
1354 |
◊ |
L |
x,y,z |
1_555 |
90 |
28 |
17090 |
540.6 |
-6.3 |
0.765 |
1 |
0 |
0 |
0.023 |
13 |
|
[HEC]C:402 |
43 |
1 |
791 |
cf |
C |
x,y,z |
1_555 |
80 |
33 |
19714 |
540.4 |
-21.5 |
0.293 |
5 |
0 |
0 |
0.131 |
14 |
|
[BCB]L:301 |
59 |
1 |
1356 |
f |
L |
x,y,z |
1_555 |
87 |
28 |
17090 |
536.2 |
-7.6 |
0.684 |
3 |
0 |
0 |
0.084 |
15 |
|
H |
59 |
15 |
17733 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
58 |
15 |
17733 |
499.8 |
-7.0 |
0.411 |
8 |
8 |
0 |
0.076 |
16 |
|
[BPB]M:405 |
44 |
1 |
1311 |
◊ |
M |
x,y,z |
1_555 |
68 |
22 |
21031 |
472.2 |
-8.1 |
0.611 |
1 |
0 |
0 |
0.029 |
17 |
|
[MQ7]M:402 |
34 |
1 |
1179 |
◊ |
M |
x,y,z |
1_555 |
73 |
20 |
21031 |
441.6 |
-1.0 |
0.836 |
2 |
0 |
0 |
0.007 |
18 |
|
[BCB]M:403 |
37 |
1 |
1357 |
◊ |
L |
x,y,z |
1_555 |
44 |
10 |
17090 |
336.6 |
-6.1 |
0.523 |
0 |
0 |
0 |
0.021 |
19 |
|
[BCB]M:403 |
35 |
1 |
1357 |
f |
M |
x,y,z |
1_555 |
34 |
15 |
21031 |
329.3 |
-8.4 |
0.194 |
0 |
0 |
0 |
0.036 |
20 |
|
[BCB]L:302 |
40 |
1 |
1212 |
f |
L |
x,y,z |
1_555 |
39 |
16 |
17090 |
326.1 |
-8.6 |
0.237 |
0 |
0 |
0 |
0.081 |
21 |
|
[BPB]M:405 |
38 |
1 |
1311 |
f |
L |
x,y,z |
1_555 |
41 |
12 |
17090 |
321.4 |
-10.2 |
0.256 |
0 |
0 |
0 |
0.096 |
22 |
|
H |
34 |
7 |
17733 |
◊ |
C |
x,y,z |
1_555 |
29 |
9 |
19714 |
307.2 |
-5.4 |
0.233 |
2 |
0 |
0 |
0.024 |
23 |
|
C |
31 |
11 |
19714 |
x |
C |
-y-1/2,x-1/2,z-1/4 |
3_444 |
31 |
9 |
19714 |
299.1 |
-1.9 |
0.617 |
4 |
1 |
0 |
0.000 |
24 |
|
[LDA]H:707 |
15 |
1 |
498 |
f |
H |
x,y,z |
1_555 |
41 |
12 |
17733 |
283.9 |
0.5 |
0.337 |
0 |
0 |
0 |
0.000 |
25 |
|
[MQ7]M:402 |
16 |
1 |
1179 |
f |
L |
x,y,z |
1_555 |
34 |
10 |
17090 |
252.9 |
-7.5 |
0.190 |
0 |
0 |
0 |
0.070 |
26 |
|
[BPB]L:303 |
36 |
1 |
1354 |
f |
M |
x,y,z |
1_555 |
34 |
10 |
21031 |
225.9 |
-6.8 |
0.305 |
0 |
0 |
0 |
0.029 |
27 |
|
[BPB]L:303 |
25 |
1 |
1354 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
33 |
1 |
1212 |
223.5 |
-1.7 |
0.634 |
0 |
0 |
0 |
0.006 |
28 |
|
[BCB]L:302 |
32 |
1 |
1212 |
◊ |
M |
x,y,z |
1_555 |
29 |
9 |
21031 |
215.6 |
-2.5 |
0.596 |
0 |
0 |
0 |
0.009 |
29 |
|
[BPB]M:405 |
25 |
1 |
1311 |
◊ |
[BCB]M:403 |
x,y,z |
1_555 |
28 |
1 |
1357 |
213.2 |
-0.9 |
0.691 |
0 |
0 |
0 |
0.003 |
30 |
|
[LDA]H:706 |
14 |
1 |
508 |
◊ |
M |
x,y,z |
1_555 |
26 |
9 |
21031 |
186.7 |
1.7 |
0.411 |
0 |
0 |
0 |
0.000 |
31 |
|
[BCB]L:302 |
23 |
1 |
1212 |
f |
[BCB]L:301 |
x,y,z |
1_555 |
30 |
1 |
1356 |
177.1 |
-1.2 |
0.657 |
0 |
0 |
0 |
0.011 |
32 |
|
[BPB]M:405 |
34 |
1 |
1311 |
◊ |
[BCB]M:404 |
x,y,z |
1_555 |
18 |
1 |
1363 |
167.8 |
0.9 |
0.811 |
0 |
0 |
0 |
0.000 |
33 |
|
[BPB]L:303 |
34 |
1 |
1354 |
◊ |
[BCB]L:301 |
x,y,z |
1_555 |
17 |
1 |
1356 |
165.6 |
0.4 |
0.776 |
0 |
0 |
0 |
0.000 |
34 |
|
[HTO]L:305 |
10 |
1 |
331 |
f |
L |
x,y,z |
1_555 |
27 |
9 |
17090 |
153.7 |
2.8 |
0.021 |
0 |
0 |
0 |
0.000 |
35 |
|
[BCB]M:404 |
25 |
1 |
1363 |
◊ |
L |
x,y,z |
1_555 |
19 |
7 |
17090 |
144.5 |
-2.1 |
0.568 |
0 |
0 |
0 |
0.007 |
36 |
|
[BCB]M:404 |
32 |
1 |
1363 |
◊ |
[BCB]L:301 |
x,y,z |
1_555 |
31 |
1 |
1356 |
143.2 |
-3.6 |
0.520 |
0 |
0 |
0 |
0.013 |
37 |
|
[LDA]H:701 |
12 |
1 |
521 |
◊ |
M |
x,y,z |
1_555 |
26 |
7 |
21031 |
143.0 |
-0.6 |
0.295 |
0 |
0 |
0 |
0.002 |
38 |
|
[NS5]M:406 |
15 |
1 |
1055 |
f |
[BCB]M:403 |
x,y,z |
1_555 |
18 |
1 |
1357 |
139.3 |
-2.1 |
0.468 |
0 |
0 |
0 |
0.009 |
39 |
|
[BCB]M:403 |
15 |
1 |
1357 |
f |
[BCB]M:404 |
x,y,z |
1_555 |
25 |
1 |
1363 |
139.2 |
-1.6 |
0.540 |
0 |
0 |
0 |
0.007 |
40 |
|
[LDA]H:701 |
15 |
1 |
521 |
f |
H |
x,y,z |
1_555 |
16 |
7 |
17733 |
138.8 |
0.8 |
0.240 |
0 |
0 |
0 |
0.000 |
41 |
|
[LDA]L:304 |
13 |
1 |
516 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
15 |
5 |
17733 |
129.2 |
0.9 |
0.243 |
0 |
0 |
0 |
0.000 |
42 |
|
[LDA]H:706 |
10 |
1 |
508 |
◊ |
H |
x,y,z |
1_555 |
19 |
3 |
17733 |
124.0 |
2.8 |
0.538 |
0 |
0 |
0 |
0.000 |
43 |
|
C |
16 |
6 |
19714 |
◊ |
H |
-y-1/2,x-1/2,z-1/4 |
3_444 |
7 |
1 |
17733 |
108.7 |
-3.4 |
0.072 |
1 |
0 |
0 |
0.000 |
44 |
|
[SO4]M:407 |
5 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
16 |
9 |
21031 |
108.7 |
-18.2 |
0.811 |
6 |
0 |
0 |
0.089 |
45 |
|
[MQ7]M:402 |
13 |
1 |
1179 |
◊ |
[BPB]L:303 |
x,y,z |
1_555 |
7 |
1 |
1354 |
105.8 |
-1.4 |
0.507 |
0 |
0 |
0 |
0.005 |
46 |
|
[BCB]L:301 |
23 |
1 |
1356 |
◊ |
M |
x,y,z |
1_555 |
14 |
5 |
21031 |
100.3 |
-1.2 |
0.696 |
0 |
0 |
0 |
0.004 |
47 |
|
[HTO]H:708 |
9 |
1 |
324 |
◊ |
H |
x,y,z |
1_555 |
10 |
6 |
17733 |
97.2 |
3.0 |
0.022 |
1 |
0 |
0 |
0.000 |
48 |
|
[SO4]M:413 |
5 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
14 |
6 |
21031 |
91.3 |
-14.2 |
0.878 |
4 |
0 |
0 |
0.068 |
49 |
|
[SO4]H:704 |
5 |
1 |
187 |
f |
H |
x,y,z |
1_555 |
15 |
5 |
17733 |
87.0 |
-13.2 |
0.658 |
2 |
0 |
0 |
0.183 |
50 |
|
[LDA]H:706 |
9 |
1 |
508 |
f |
L |
x,y,z |
1_555 |
9 |
3 |
17090 |
85.5 |
0.3 |
0.238 |
0 |
0 |
0 |
0.000 |
51 |
|
[LDA]L:304 |
8 |
1 |
516 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
11 |
1 |
521 |
85.2 |
2.4 |
0.198 |
0 |
0 |
0 |
0.000 |
52 |
|
[SO4]H:703 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
13 |
6 |
17733 |
84.1 |
-11.4 |
0.915 |
3 |
0 |
0 |
0.166 |
53 |
|
[SO4]C:406 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
19714 |
83.9 |
-12.2 |
0.875 |
3 |
0 |
0 |
0.075 |
54 |
|
[SO4]H:702 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
17733 |
82.6 |
-11.3 |
0.933 |
5 |
0 |
0 |
0.177 |
55 |
|
[SO4]M:410 |
5 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
10 |
4 |
21031 |
78.1 |
-11.4 |
0.877 |
3 |
0 |
0 |
0.054 |
56 |
|
[SO4]M:412 |
4 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
11 |
3 |
21031 |
75.0 |
-10.2 |
0.922 |
2 |
0 |
0 |
0.047 |
57 |
|
[SO4]M:411 |
4 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
9 |
3 |
21031 |
69.2 |
-10.3 |
0.852 |
3 |
0 |
0 |
0.049 |
58 |
|
[SO4]M:408 |
5 |
1 |
185 |
f |
M |
x,y,z |
1_555 |
7 |
3 |
21031 |
68.7 |
-8.0 |
0.977 |
4 |
0 |
0 |
0.041 |
59 |
|
[MQ7]M:402 |
7 |
1 |
1179 |
◊ |
[LDA]L:304 |
x,y,z |
1_555 |
6 |
1 |
516 |
65.8 |
1.9 |
0.520 |
0 |
0 |
0 |
0.000 |
60 |
|
[HEC]C:401 |
3 |
1 |
840 |
◊ |
C |
-y-1/2,x-1/2,z-1/4 |
3_444 |
8 |
4 |
19714 |
64.1 |
-1.6 |
0.475 |
0 |
0 |
0 |
0.000 |
61 |
|
[LDA]L:304 |
8 |
1 |
516 |
◊ |
H |
x,y,z |
1_555 |
9 |
2 |
17733 |
62.3 |
-0.4 |
0.216 |
0 |
0 |
0 |
0.002 |
62 |
|
[SO4]M:409 |
5 |
1 |
185 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
21031 |
61.9 |
-7.4 |
0.977 |
2 |
0 |
0 |
0.035 |
63 |
|
[LDA]H:701 |
5 |
1 |
521 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
9 |
4 |
17733 |
60.1 |
-0.3 |
0.291 |
0 |
0 |
0 |
0.004 |
64 |
|
[BCB]M:403 |
9 |
1 |
1357 |
◊ |
C |
x,y,z |
1_555 |
7 |
1 |
19714 |
59.8 |
-1.7 |
0.489 |
0 |
0 |
0 |
0.006 |
65 |
|
[HEC]C:403 |
3 |
1 |
856 |
◊ |
L |
x,y,z |
1_555 |
12 |
2 |
17090 |
59.1 |
-1.7 |
0.563 |
0 |
0 |
0 |
0.009 |
66 |
|
[SO4]M:412 |
4 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
10 |
3 |
17733 |
59.0 |
-7.1 |
0.918 |
1 |
0 |
0 |
0.032 |
67 |
|
[NS5]M:406 |
9 |
1 |
1055 |
f |
[BCB]M:404 |
x,y,z |
1_555 |
6 |
1 |
1363 |
53.1 |
1.1 |
0.676 |
0 |
0 |
0 |
0.000 |
68 |
|
[BCB]L:302 |
7 |
1 |
1212 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
8 |
1 |
521 |
52.7 |
1.1 |
0.348 |
0 |
0 |
0 |
0.000 |
69 |
|
[FE2]M:401 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
10 |
5 |
21031 |
50.2 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.038 |
70 |
|
[SO4]M:408 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
4 |
3 |
17733 |
49.7 |
-6.2 |
0.605 |
0 |
0 |
0 |
0.026 |
71 |
|
[BCB]M:403 |
5 |
1 |
1357 |
◊ |
[BCB]L:301 |
x,y,z |
1_555 |
8 |
1 |
1356 |
49.6 |
-1.4 |
0.458 |
0 |
0 |
0 |
0.005 |
72 |
|
[MQ7]M:402 |
7 |
1 |
1179 |
f |
[BCB]L:301 |
x,y,z |
1_555 |
4 |
1 |
1356 |
49.2 |
0.1 |
0.656 |
0 |
0 |
0 |
0.000 |
73 |
|
[LDA]H:707 |
4 |
1 |
498 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
4 |
2 |
17733 |
48.7 |
0.0 |
0.306 |
0 |
0 |
0 |
0.000 |
74 |
|
[BCB]L:302 |
7 |
1 |
1212 |
◊ |
[BCB]M:404 |
x,y,z |
1_555 |
9 |
1 |
1363 |
48.6 |
-1.5 |
0.448 |
0 |
0 |
0 |
0.005 |
75 |
|
[HTO]H:708 |
4 |
1 |
324 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
19714 |
48.2 |
1.6 |
0.963 |
2 |
0 |
0 |
0.000 |
76 |
|
[SO4]H:705 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
17733 |
48.1 |
-6.5 |
0.927 |
2 |
0 |
0 |
0.096 |
77 |
|
[SO4]H:705 |
4 |
1 |
186 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
10 |
4 |
17733 |
47.7 |
-6.4 |
0.927 |
2 |
0 |
0 |
0.094 |
78 |
|
[HTO]H:708 |
5 |
1 |
324 |
f |
M |
x,y,z |
1_555 |
6 |
3 |
21031 |
47.5 |
0.3 |
0.680 |
0 |
0 |
0 |
0.000 |
79 |
|
[LDA]L:304 |
4 |
1 |
516 |
f |
M |
x,y,z |
1_555 |
8 |
3 |
21031 |
46.9 |
-0.6 |
0.334 |
0 |
0 |
0 |
0.002 |
80 |
|
[HEC]C:403 |
5 |
1 |
856 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
21031 |
46.8 |
-1.5 |
0.450 |
0 |
0 |
0 |
0.005 |
81 |
|
[FE2]M:401 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
17090 |
46.1 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.021 |
82 |
|
[SO4]M:409 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
17090 |
46.0 |
-6.4 |
0.847 |
0 |
0 |
0 |
0.022 |
83 |
|
[MQ7]M:402 |
9 |
1 |
1179 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
6 |
1 |
521 |
44.4 |
2.6 |
0.578 |
0 |
0 |
0 |
0.000 |
84 |
|
[NS5]M:406 |
4 |
1 |
1055 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
19714 |
43.8 |
-1.0 |
0.311 |
0 |
0 |
0 |
0.003 |
85 |
|
[SO4]H:702 |
4 |
1 |
185 |
◊ |
M |
x,y,z |
1_555 |
4 |
3 |
21031 |
43.0 |
-5.6 |
0.965 |
2 |
0 |
0 |
0.028 |
86 |
|
[HEC]C:404 |
3 |
1 |
832 |
f |
[HEC]C:403 |
x,y,z |
1_555 |
4 |
1 |
856 |
42.1 |
-1.3 |
0.713 |
0 |
0 |
0 |
0.007 |
87 |
|
[HEC]C:402 |
3 |
1 |
791 |
f |
[HEC]C:401 |
x,y,z |
1_555 |
2 |
1 |
840 |
41.9 |
-1.3 |
0.546 |
0 |
0 |
0 |
0.007 |
88 |
|
[SO4]C:406 |
4 |
1 |
187 |
◊ |
M |
x,y,z |
1_555 |
8 |
3 |
21031 |
40.9 |
-5.0 |
0.903 |
1 |
0 |
0 |
0.018 |
89 |
|
[BCB]L:302 |
4 |
1 |
1212 |
◊ |
[LDA]L:304 |
x,y,z |
1_555 |
4 |
1 |
516 |
37.9 |
2.4 |
0.612 |
0 |
0 |
0 |
0.000 |
90 |
|
[MQ7]M:402 |
3 |
1 |
1179 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
4 |
1 |
1212 |
37.8 |
2.5 |
0.905 |
0 |
0 |
0 |
0.000 |
91 |
|
[LDA]H:707 |
3 |
1 |
498 |
◊ |
[SO4]H:705 |
-y,-x,-z+1/2 |
8_555 |
4 |
1 |
186 |
35.8 |
-3.8 |
0.440 |
0 |
0 |
0 |
0.050 |
92 |
|
[LDA]H:707 |
3 |
1 |
498 |
f |
[SO4]H:705 |
x,y,z |
1_555 |
4 |
1 |
186 |
35.7 |
-3.8 |
0.440 |
0 |
0 |
0 |
0.049 |
93 |
|
[LDA]H:707 |
5 |
1 |
498 |
◊ |
[SO4]H:704 |
-y,-x,-z+1/2 |
8_555 |
4 |
1 |
187 |
35.2 |
-2.9 |
0.611 |
0 |
0 |
0 |
0.038 |
94 |
|
[BCB]L:302 |
5 |
1 |
1212 |
f |
[LDA]H:706 |
x,y,z |
1_555 |
3 |
1 |
508 |
34.3 |
-1.0 |
0.267 |
0 |
0 |
0 |
0.010 |
95 |
|
[NS5]M:406 |
2 |
1 |
1055 |
◊ |
[BPB]M:405 |
x,y,z |
1_555 |
3 |
1 |
1311 |
33.9 |
-0.2 |
0.508 |
0 |
0 |
0 |
0.000 |
96 |
|
[BCB]L:301 |
2 |
1 |
1356 |
◊ |
[LDA]L:304 |
x,y,z |
1_555 |
5 |
1 |
516 |
32.8 |
0.8 |
0.360 |
0 |
0 |
0 |
0.000 |
97 |
|
C |
5 |
3 |
19714 |
◊ |
M |
-y-1/2,x-1/2,z-1/4 |
3_444 |
2 |
1 |
21031 |
32.7 |
0.5 |
0.856 |
0 |
1 |
0 |
0.000 |
98 |
|
[HEC]C:404 |
3 |
1 |
832 |
f |
[HEC]C:402 |
x,y,z |
1_555 |
3 |
1 |
791 |
31.4 |
-1.0 |
0.719 |
0 |
0 |
0 |
0.006 |
99 |
|
[SO4]H:704 |
3 |
1 |
187 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
3 |
2 |
17733 |
31.1 |
-4.3 |
0.473 |
0 |
0 |
0 |
0.056 |
100 |
|
[BCB]L:302 |
6 |
1 |
1212 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
1 |
1 |
17733 |
27.1 |
-0.4 |
0.232 |
0 |
0 |
0 |
0.003 |
101 |
|
[LDA]L:304 |
2 |
1 |
516 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
17090 |
26.3 |
0.5 |
0.616 |
1 |
0 |
0 |
0.000 |
102 |
|
[BCB]L:301 |
4 |
1 |
1356 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
2 |
1 |
17733 |
25.0 |
-0.4 |
0.362 |
0 |
0 |
0 |
0.003 |
103 |
|
[SO4]M:409 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
17733 |
14.1 |
-1.1 |
0.909 |
0 |
0 |
0 |
0.005 |
104 |
|
[HEC]C:401 |
2 |
1 |
840 |
◊ |
H |
-y-1/2,x-1/2,z-1/4 |
3_444 |
2 |
1 |
17733 |
12.8 |
-0.3 |
0.652 |
0 |
0 |
0 |
0.000 |
105 |
|
[MQ7]M:402 |
3 |
1 |
1179 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17733 |
11.9 |
-0.1 |
0.632 |
0 |
0 |
0 |
0.001 |
106 |
|
[SO4]H:702 |
1 |
1 |
185 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
3 |
1 |
17733 |
10.1 |
-1.5 |
0.685 |
0 |
0 |
0 |
0.019 |
107 |
|
[LDA]H:701 |
1 |
1 |
521 |
f |
[SO4]H:702 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.4 |
-0.7 |
0.462 |
0 |
0 |
0 |
0.009 |
108 |
|
[SO4]M:408 |
1 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
17090 |
0.5 |
-0.1 |
0.873 |
0 |
0 |
0 |
0.000 |
|