| ## |
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 |
451 |
111 |
20953 |
◊ |
L |
x,y,z |
1_555 |
449 |
107 |
17072 |
3979.4 |
-61.9 |
0.856 |
41 |
12 |
0 |
0.301 |
2 |
|
M |
269 |
66 |
20953 |
◊ |
H |
x,y,z |
1_555 |
290 |
84 |
17396 |
2641.6 |
-15.3 |
0.962 |
41 |
18 |
0 |
0.212 |
3 |
|
M |
284 |
68 |
20953 |
◊ |
C |
x,y,z |
1_555 |
278 |
67 |
18508 |
2611.6 |
-23.9 |
0.556 |
33 |
10 |
0 |
0.168 |
4 |
|
L |
183 |
48 |
17072 |
◊ |
H |
x,y,z |
1_555 |
196 |
59 |
17396 |
1793.6 |
-18.3 |
0.482 |
25 |
5 |
0 |
0.291 |
5 |
|
L |
188 |
49 |
17072 |
◊ |
C |
x,y,z |
1_555 |
163 |
45 |
18508 |
1624.3 |
-16.2 |
0.295 |
27 |
5 |
0 |
0.158 |
6 |
|
[UQ7]L:502 |
47 |
1 |
1195 |
f |
L |
x,y,z |
1_555 |
84 |
28 |
17072 |
614.7 |
-10.8 |
0.754 |
5 |
0 |
0 |
0.126 |
7 |
|
[NS5]M:600 |
40 |
1 |
1097 |
f |
M |
x,y,z |
1_555 |
81 |
26 |
20953 |
610.5 |
-7.2 |
0.484 |
0 |
0 |
0 |
0.042 |
8 |
|
[BCB]M:403 |
62 |
1 |
1356 |
f |
M |
x,y,z |
1_555 |
91 |
35 |
20953 |
601.7 |
-9.3 |
0.558 |
1 |
0 |
0 |
0.057 |
9 |
|
[HEM]C:404 |
43 |
1 |
832 |
cf |
C |
x,y,z |
1_555 |
74 |
32 |
18508 |
582.7 |
-23.4 |
0.274 |
2 |
0 |
0 |
0.133 |
10 |
|
[HEM]C:401 |
43 |
1 |
851 |
cf |
C |
x,y,z |
1_555 |
88 |
27 |
18508 |
575.0 |
-25.0 |
0.250 |
7 |
0 |
0 |
0.153 |
11 |
|
[HEM]C:403 |
43 |
1 |
846 |
cf |
C |
x,y,z |
1_555 |
80 |
29 |
18508 |
541.3 |
-20.8 |
0.473 |
4 |
0 |
0 |
0.123 |
12 |
|
[HEM]C:402 |
43 |
1 |
796 |
cf |
C |
x,y,z |
1_555 |
74 |
33 |
18508 |
540.4 |
-22.5 |
0.244 |
4 |
0 |
0 |
0.132 |
13 |
|
[BCB]L:402 |
59 |
1 |
1351 |
f |
L |
x,y,z |
1_555 |
90 |
27 |
17072 |
532.9 |
-7.5 |
0.667 |
4 |
0 |
0 |
0.090 |
14 |
|
[BPB]L:406 |
51 |
1 |
1347 |
◊ |
L |
x,y,z |
1_555 |
94 |
29 |
17072 |
531.5 |
-6.3 |
0.766 |
1 |
0 |
0 |
0.025 |
15 |
|
[BPB]M:405 |
46 |
1 |
1361 |
◊ |
M |
x,y,z |
1_555 |
65 |
20 |
20953 |
496.9 |
-5.4 |
0.677 |
1 |
0 |
0 |
0.022 |
16 |
|
H |
52 |
13 |
17396 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
50 |
13 |
17396 |
453.7 |
-4.3 |
0.640 |
8 |
8 |
0 |
0.085 |
17 |
|
[MQ9]M:501 |
35 |
1 |
1381 |
◊ |
M |
x,y,z |
1_555 |
70 |
20 |
20953 |
429.2 |
-4.8 |
0.859 |
2 |
0 |
0 |
0.021 |
18 |
|
H |
55 |
21 |
17396 |
◊ |
H |
-y,-x,-z+1/2 |
8_555 |
53 |
21 |
17396 |
412.5 |
-0.6 |
0.870 |
2 |
0 |
0 |
0.000 |
19 |
|
[BCB]M:401 |
41 |
1 |
1339 |
◊ |
L |
x,y,z |
1_555 |
43 |
12 |
17072 |
369.8 |
-4.7 |
0.577 |
0 |
0 |
0 |
0.017 |
20 |
|
[MQ9]M:501 |
26 |
1 |
1381 |
f |
L |
x,y,z |
1_555 |
44 |
13 |
17072 |
350.9 |
-10.1 |
0.364 |
0 |
0 |
0 |
0.098 |
21 |
|
H |
36 |
7 |
17396 |
◊ |
C |
x,y,z |
1_555 |
30 |
8 |
18508 |
328.2 |
-6.1 |
0.191 |
2 |
0 |
0 |
0.029 |
22 |
|
[BCB]L:404 |
38 |
1 |
1190 |
f |
L |
x,y,z |
1_555 |
39 |
16 |
17072 |
318.3 |
-7.1 |
0.293 |
0 |
0 |
0 |
0.069 |
23 |
|
[BCB]M:401 |
34 |
1 |
1339 |
f |
M |
x,y,z |
1_555 |
26 |
14 |
20953 |
307.7 |
-8.2 |
0.138 |
0 |
0 |
0 |
0.048 |
24 |
|
C |
33 |
9 |
18508 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
31 |
11 |
18508 |
288.1 |
-2.3 |
0.549 |
2 |
0 |
0 |
0.000 |
25 |
|
[LDA]H:703 |
15 |
1 |
507 |
◊ |
H |
x,y,z |
1_555 |
43 |
12 |
17396 |
286.3 |
1.6 |
0.399 |
0 |
0 |
0 |
0.000 |
26 |
|
[LDA]M:705 |
15 |
1 |
509 |
f |
M |
x,y,z |
1_555 |
36 |
9 |
20953 |
253.9 |
2.8 |
0.581 |
0 |
0 |
0 |
0.000 |
27 |
|
[BPB]M:405 |
32 |
1 |
1361 |
f |
L |
x,y,z |
1_555 |
32 |
10 |
17072 |
244.8 |
-7.6 |
0.289 |
0 |
0 |
0 |
0.074 |
28 |
|
[LDA]M:704 |
14 |
1 |
508 |
f |
M |
x,y,z |
1_555 |
30 |
11 |
20953 |
230.1 |
0.6 |
0.394 |
0 |
0 |
0 |
0.000 |
29 |
|
[BPB]L:406 |
25 |
1 |
1347 |
◊ |
[BCB]L:404 |
x,y,z |
1_555 |
32 |
1 |
1190 |
224.3 |
-1.2 |
0.665 |
0 |
0 |
0 |
0.004 |
30 |
|
[BPB]L:406 |
36 |
1 |
1347 |
f |
M |
x,y,z |
1_555 |
33 |
10 |
20953 |
221.5 |
-6.9 |
0.291 |
0 |
0 |
0 |
0.041 |
31 |
|
[BCB]L:404 |
31 |
1 |
1190 |
◊ |
M |
x,y,z |
1_555 |
28 |
9 |
20953 |
215.3 |
-2.8 |
0.545 |
0 |
0 |
0 |
0.010 |
32 |
|
[LDA]L:702 |
13 |
1 |
493 |
◊ |
M |
x,y,z |
1_555 |
25 |
10 |
20953 |
185.7 |
1.3 |
0.432 |
0 |
0 |
0 |
0.000 |
33 |
|
[BPB]M:405 |
34 |
1 |
1361 |
◊ |
[BCB]M:403 |
x,y,z |
1_555 |
17 |
1 |
1356 |
178.7 |
1.1 |
0.792 |
0 |
0 |
0 |
0.000 |
34 |
|
[BCB]L:404 |
27 |
1 |
1190 |
f |
[BCB]L:402 |
x,y,z |
1_555 |
29 |
1 |
1351 |
178.5 |
-2.0 |
0.605 |
0 |
0 |
0 |
0.019 |
35 |
|
H |
25 |
7 |
17396 |
◊ |
H |
y,x,-z |
7_555 |
25 |
7 |
17396 |
177.6 |
-1.1 |
0.706 |
0 |
0 |
0 |
0.000 |
36 |
|
[BPB]M:405 |
19 |
1 |
1361 |
◊ |
[BCB]M:401 |
x,y,z |
1_555 |
28 |
1 |
1339 |
167.3 |
-0.9 |
0.637 |
0 |
0 |
0 |
0.003 |
37 |
|
[BPB]L:406 |
35 |
1 |
1347 |
◊ |
[BCB]L:402 |
x,y,z |
1_555 |
18 |
1 |
1351 |
163.0 |
-0.0 |
0.749 |
0 |
0 |
0 |
0.000 |
38 |
|
[BCB]M:403 |
24 |
1 |
1356 |
◊ |
L |
x,y,z |
1_555 |
19 |
7 |
17072 |
147.3 |
-1.9 |
0.591 |
0 |
0 |
0 |
0.007 |
39 |
|
[LDA]H:701 |
13 |
1 |
509 |
f |
M |
x,y,z |
1_555 |
29 |
8 |
20953 |
146.1 |
-0.4 |
0.323 |
0 |
0 |
0 |
0.003 |
40 |
|
[BCB]M:401 |
16 |
1 |
1339 |
f |
[BCB]M:403 |
x,y,z |
1_555 |
25 |
1 |
1356 |
141.3 |
-1.6 |
0.566 |
0 |
0 |
0 |
0.010 |
41 |
|
[BCB]M:403 |
29 |
1 |
1356 |
◊ |
[BCB]L:402 |
x,y,z |
1_555 |
29 |
1 |
1351 |
140.7 |
-3.4 |
0.514 |
0 |
0 |
0 |
0.013 |
42 |
|
[LDA]L:702 |
13 |
1 |
493 |
f |
L |
x,y,z |
1_555 |
16 |
5 |
17072 |
140.1 |
-0.2 |
0.267 |
0 |
0 |
0 |
0.002 |
43 |
|
[LDA]H:701 |
15 |
1 |
509 |
◊ |
H |
x,y,z |
1_555 |
16 |
7 |
17396 |
134.3 |
0.4 |
0.215 |
0 |
0 |
0 |
0.000 |
44 |
|
[BCB]M:401 |
12 |
1 |
1339 |
◊ |
[UQ7]L:502 |
x,y,z |
1_555 |
14 |
1 |
1195 |
110.5 |
-0.2 |
0.801 |
0 |
0 |
0 |
0.000 |
45 |
|
H |
7 |
1 |
17396 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
18 |
6 |
18508 |
106.6 |
-3.2 |
0.091 |
1 |
0 |
0 |
0.000 |
46 |
|
[MQ9]M:501 |
14 |
1 |
1381 |
◊ |
[BPB]L:406 |
x,y,z |
1_555 |
8 |
1 |
1347 |
104.0 |
-2.0 |
0.642 |
0 |
0 |
0 |
0.007 |
47 |
|
[BCB]L:402 |
21 |
1 |
1351 |
◊ |
M |
x,y,z |
1_555 |
14 |
5 |
20953 |
102.6 |
-1.1 |
0.677 |
0 |
0 |
0 |
0.004 |
48 |
|
[SO4]M:804 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
18 |
11 |
20953 |
97.1 |
-15.3 |
0.812 |
7 |
0 |
0 |
0.108 |
49 |
|
[NS5]M:600 |
11 |
1 |
1097 |
f |
[BCB]M:401 |
x,y,z |
1_555 |
17 |
1 |
1339 |
97.0 |
-1.7 |
0.501 |
0 |
0 |
0 |
0.010 |
50 |
|
[MQ9]M:501 |
10 |
1 |
1381 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
13 |
3 |
17396 |
96.7 |
-2.4 |
0.515 |
0 |
0 |
0 |
0.019 |
51 |
|
L |
13 |
4 |
17072 |
◊ |
H |
y,x,-z |
7_555 |
9 |
3 |
17396 |
87.7 |
-0.1 |
0.626 |
0 |
0 |
0 |
0.000 |
52 |
|
[LDA]L:702 |
8 |
1 |
493 |
◊ |
H |
x,y,z |
1_555 |
17 |
3 |
17396 |
86.5 |
2.1 |
0.544 |
0 |
0 |
0 |
0.000 |
53 |
|
[SO4]H:806 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
17396 |
83.3 |
-10.8 |
0.953 |
4 |
0 |
0 |
0.235 |
54 |
|
[SO4]H:802 |
5 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
17396 |
82.4 |
-11.4 |
0.920 |
4 |
0 |
0 |
0.246 |
55 |
|
[LDA]L:706 |
6 |
1 |
504 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
11 |
1 |
509 |
79.5 |
3.1 |
0.283 |
0 |
0 |
0 |
0.000 |
56 |
|
[MQ9]M:501 |
7 |
1 |
1381 |
◊ |
[LDA]L:706 |
x,y,z |
1_555 |
9 |
1 |
504 |
76.5 |
2.3 |
0.486 |
0 |
0 |
0 |
0.000 |
57 |
|
[SO4]M:805 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
9 |
4 |
20953 |
75.0 |
-11.1 |
0.860 |
5 |
0 |
0 |
0.078 |
58 |
|
[BCB]L:404 |
7 |
1 |
1190 |
◊ |
[LDA]L:706 |
x,y,z |
1_555 |
7 |
1 |
504 |
67.8 |
1.1 |
0.364 |
0 |
0 |
0 |
0.000 |
59 |
|
[SO4]M:803 |
5 |
1 |
182 |
f |
M |
x,y,z |
1_555 |
6 |
3 |
20953 |
67.0 |
-7.6 |
0.977 |
3 |
0 |
0 |
0.052 |
60 |
|
C |
9 |
4 |
18508 |
◊ |
[HEM]C:401 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
1 |
851 |
63.6 |
-1.6 |
0.491 |
0 |
0 |
0 |
0.000 |
61 |
|
[SO4]M:801 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
20953 |
62.7 |
-7.6 |
0.941 |
3 |
0 |
0 |
0.052 |
62 |
|
[HEM]C:403 |
3 |
1 |
846 |
◊ |
L |
x,y,z |
1_555 |
14 |
2 |
17072 |
59.7 |
-1.7 |
0.578 |
0 |
0 |
0 |
0.009 |
63 |
|
L |
6 |
3 |
17072 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
9 |
3 |
17396 |
59.2 |
-1.7 |
0.317 |
0 |
0 |
0 |
0.013 |
64 |
|
[LDA]L:706 |
5 |
1 |
504 |
◊ |
M |
x,y,z |
1_555 |
8 |
3 |
20953 |
55.9 |
0.1 |
0.385 |
0 |
0 |
0 |
0.000 |
65 |
|
[MQ9]M:501 |
7 |
1 |
1381 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
7 |
1 |
509 |
51.7 |
1.3 |
0.589 |
0 |
0 |
0 |
0.000 |
66 |
|
[BCB]L:404 |
6 |
1 |
1190 |
◊ |
[LDA]H:701 |
x,y,z |
1_555 |
7 |
1 |
509 |
51.0 |
1.4 |
0.440 |
0 |
0 |
0 |
0.000 |
67 |
|
[BCB]M:401 |
5 |
1 |
1339 |
◊ |
[BCB]L:402 |
x,y,z |
1_555 |
8 |
1 |
1351 |
50.0 |
-1.5 |
0.457 |
0 |
0 |
0 |
0.005 |
68 |
|
[SO4]M:803 |
4 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
4 |
3 |
17396 |
49.6 |
-6.1 |
0.609 |
0 |
0 |
0 |
0.036 |
69 |
|
[LDA]H:703 |
3 |
1 |
507 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
5 |
2 |
17396 |
49.3 |
-0.8 |
0.283 |
0 |
0 |
0 |
0.015 |
70 |
|
[LDA]M:704 |
6 |
1 |
508 |
f |
[SO4]M:804 |
x,y,z |
1_555 |
4 |
1 |
183 |
49.0 |
-5.0 |
0.450 |
0 |
0 |
0 |
0.029 |
71 |
|
[MQ9]M:501 |
6 |
1 |
1381 |
f |
[BCB]L:402 |
x,y,z |
1_555 |
4 |
1 |
1351 |
48.9 |
0.1 |
0.767 |
0 |
0 |
0 |
0.000 |
72 |
|
[FE2]M:500 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
20953 |
48.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.048 |
73 |
|
[BCB]L:404 |
7 |
1 |
1190 |
◊ |
[BCB]M:403 |
x,y,z |
1_555 |
8 |
1 |
1356 |
47.5 |
-1.4 |
0.453 |
0 |
0 |
0 |
0.005 |
74 |
|
[SO4]H:807 |
5 |
1 |
182 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
6 |
2 |
17396 |
46.7 |
-6.0 |
0.935 |
2 |
0 |
0 |
0.130 |
75 |
|
[HEM]C:403 |
5 |
1 |
846 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
20953 |
46.6 |
-1.5 |
0.381 |
0 |
0 |
0 |
0.006 |
76 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
17072 |
45.2 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.025 |
77 |
|
[LDA]H:701 |
3 |
1 |
509 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
9 |
3 |
17396 |
43.9 |
-0.1 |
0.368 |
0 |
0 |
0 |
0.000 |
78 |
|
[SO4]H:807 |
5 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
17396 |
43.5 |
-4.8 |
0.923 |
1 |
0 |
0 |
0.099 |
79 |
|
[MQ9]M:501 |
4 |
1 |
1381 |
f |
[BCB]L:404 |
x,y,z |
1_555 |
4 |
1 |
1190 |
43.1 |
0.7 |
0.713 |
0 |
0 |
0 |
0.000 |
80 |
|
[BCB]L:402 |
5 |
1 |
1351 |
◊ |
[LDA]L:706 |
x,y,z |
1_555 |
8 |
1 |
504 |
43.0 |
1.2 |
0.364 |
0 |
0 |
0 |
0.000 |
81 |
|
[SO4]H:802 |
5 |
1 |
183 |
◊ |
M |
x,y,z |
1_555 |
5 |
4 |
20953 |
42.7 |
-5.2 |
0.975 |
3 |
0 |
0 |
0.038 |
82 |
|
[HEM]C:402 |
3 |
1 |
796 |
f |
[HEM]C:401 |
x,y,z |
1_555 |
3 |
1 |
851 |
42.2 |
-1.4 |
0.668 |
0 |
0 |
0 |
0.007 |
83 |
|
[SO4]M:801 |
4 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
17072 |
41.7 |
-5.8 |
0.867 |
0 |
0 |
0 |
0.021 |
84 |
|
[LDA]H:703 |
3 |
1 |
507 |
f |
[SO4]H:807 |
x,y,z |
1_555 |
4 |
1 |
182 |
40.7 |
-4.5 |
0.385 |
0 |
0 |
0 |
0.085 |
85 |
|
[HEM]C:404 |
3 |
1 |
832 |
f |
[HEM]C:403 |
x,y,z |
1_555 |
3 |
1 |
846 |
39.9 |
-1.3 |
0.668 |
0 |
0 |
0 |
0.007 |
86 |
|
[LDA]L:706 |
3 |
1 |
504 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
17072 |
38.9 |
0.1 |
0.405 |
1 |
0 |
0 |
0.003 |
87 |
|
[SO4]H:807 |
4 |
1 |
182 |
f |
[SO4]H:807 |
-y,-x,-z-1/2 |
8_554 |
4 |
1 |
182 |
37.9 |
-8.4 |
0.973 |
0 |
0 |
0 |
0.079 |
88 |
|
[HEM]C:404 |
3 |
1 |
832 |
f |
[HEM]C:402 |
x,y,z |
1_555 |
3 |
1 |
796 |
33.6 |
-1.1 |
0.739 |
0 |
0 |
0 |
0.006 |
89 |
|
[LDA]L:706 |
4 |
1 |
504 |
f |
H |
-y,-x,-z-1/2 |
8_554 |
6 |
4 |
17396 |
32.2 |
-0.5 |
0.276 |
0 |
0 |
0 |
0.010 |
90 |
|
[LDA]L:706 |
4 |
1 |
504 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17396 |
30.0 |
0.4 |
0.284 |
0 |
0 |
0 |
0.000 |
91 |
|
[NS5]M:600 |
5 |
1 |
1097 |
f |
[BCB]M:403 |
x,y,z |
1_555 |
5 |
1 |
1356 |
29.5 |
0.8 |
0.680 |
0 |
0 |
0 |
0.000 |
92 |
|
[BCB]L:404 |
4 |
1 |
1190 |
f |
[LDA]L:702 |
x,y,z |
1_555 |
2 |
1 |
493 |
26.0 |
-1.0 |
0.254 |
0 |
0 |
0 |
0.009 |
93 |
|
[SO4]M:801 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17396 |
20.0 |
-1.6 |
0.934 |
0 |
0 |
0 |
0.010 |
94 |
|
[MQ9]M:501 |
3 |
1 |
1381 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
17396 |
17.5 |
0.4 |
0.800 |
0 |
0 |
0 |
0.000 |
95 |
|
[NS5]M:600 |
3 |
1 |
1097 |
◊ |
[BPB]M:405 |
x,y,z |
1_555 |
4 |
1 |
1361 |
17.4 |
1.0 |
0.711 |
0 |
0 |
0 |
0.000 |
96 |
|
M |
2 |
1 |
20953 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
2 |
18508 |
15.5 |
-0.2 |
0.539 |
0 |
0 |
0 |
0.000 |
97 |
|
H |
2 |
1 |
17396 |
◊ |
[HEM]C:401 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
851 |
13.4 |
-0.4 |
0.584 |
0 |
0 |
0 |
0.000 |
98 |
|
[LDA]H:703 |
3 |
1 |
507 |
f |
[SO4]H:807 |
-y,-x,-z-1/2 |
8_554 |
2 |
1 |
182 |
12.1 |
-1.4 |
0.412 |
0 |
0 |
0 |
0.027 |
99 |
|
[SO4]H:802 |
1 |
1 |
183 |
◊ |
H |
-y,-x,-z-1/2 |
8_554 |
4 |
1 |
17396 |
10.6 |
-1.5 |
0.706 |
0 |
0 |
0 |
0.028 |
100 |
|
[UQ7]L:502 |
1 |
1 |
1195 |
◊ |
M |
x,y,z |
1_555 |
1 |
1 |
20953 |
7.8 |
-0.0 |
0.698 |
0 |
0 |
0 |
0.000 |
101 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
[UQ7]L:502 |
x,y,z |
1_555 |
1 |
1 |
1195 |
2.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
102 |
|
[LDA]H:701 |
1 |
1 |
509 |
◊ |
[SO4]H:802 |
x,y,z |
1_555 |
1 |
1 |
183 |
0.6 |
-0.1 |
0.516 |
0 |
0 |
0 |
0.000 |
103 |
|
[BCB]L:402 |
1 |
1 |
1351 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
18508 |
0.3 |
-0.0 |
0.670 |
0 |
0 |
0 |
0.000 |
|