| ## |
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 |
443 |
109 |
20828 |
◊ |
L |
x,y,z |
1_555 |
453 |
107 |
16926 |
4006.2 |
-59.5 |
0.921 |
41 |
14 |
0 |
0.309 |
| 2 |
2 |
|
H |
289 |
85 |
17386 |
◊ |
M |
x,y,z |
1_555 |
266 |
66 |
20828 |
2687.2 |
-15.6 |
0.952 |
42 |
18 |
0 |
0.232 |
| 3 |
3 |
|
M |
294 |
68 |
20828 |
◊ |
C |
x,y,z |
1_555 |
270 |
66 |
18147 |
2605.7 |
-25.2 |
0.587 |
34 |
9 |
0 |
0.174 |
| 4 |
4 |
|
H |
197 |
61 |
17386 |
◊ |
L |
x,y,z |
1_555 |
185 |
47 |
16926 |
1821.2 |
-18.4 |
0.511 |
28 |
5 |
0 |
0.401 |
| 5 |
5 |
|
L |
186 |
49 |
16926 |
◊ |
C |
x,y,z |
1_555 |
170 |
46 |
18147 |
1648.2 |
-17.8 |
0.238 |
24 |
4 |
0 |
0.171 |
| 6 |
6 |
|
[NS5]M:600 |
40 |
1 |
1107 |
f |
M |
x,y,z |
1_555 |
85 |
27 |
20828 |
627.2 |
-8.9 |
0.412 |
0 |
0 |
0 |
0.056 |
| 7 |
7 |
|
[BCB]M:806 |
62 |
1 |
1348 |
f |
M |
x,y,z |
1_555 |
89 |
35 |
20828 |
607.2 |
-9.9 |
0.596 |
2 |
0 |
0 |
0.068 |
| 8 |
8 |
|
[HEM]C:340 |
43 |
1 |
833 |
cf |
C |
x,y,z |
1_555 |
70 |
30 |
18147 |
577.4 |
-23.2 |
0.272 |
2 |
0 |
0 |
0.141 |
| 9 |
9 |
|
[HEM]C:337 |
43 |
1 |
846 |
cf |
C |
x,y,z |
1_555 |
87 |
27 |
18147 |
571.3 |
-25.2 |
0.260 |
7 |
0 |
0 |
0.166 |
| 10 |
10 |
|
[HEM]C:338 |
43 |
1 |
795 |
cf |
C |
x,y,z |
1_555 |
73 |
33 |
18147 |
538.6 |
-22.6 |
0.238 |
4 |
0 |
0 |
0.143 |
| 11 |
11 |
|
[HEM]C:339 |
43 |
1 |
846 |
cf |
C |
x,y,z |
1_555 |
79 |
28 |
18147 |
537.3 |
-20.8 |
0.469 |
5 |
0 |
0 |
0.135 |
| 12 |
12 |
|
[BCB]L:302 |
60 |
1 |
1329 |
f |
L |
x,y,z |
1_555 |
92 |
28 |
16926 |
528.3 |
-8.0 |
0.657 |
3 |
0 |
0 |
0.119 |
| 13 |
13 |
|
[BPB]L:402 |
52 |
1 |
1334 |
◊ |
L |
x,y,z |
1_555 |
94 |
30 |
16926 |
524.2 |
-6.4 |
0.758 |
1 |
0 |
0 |
0.026 |
| 14 |
14 |
|
H |
52 |
14 |
17386 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
51 |
14 |
17386 |
523.6 |
-6.7 |
0.396 |
8 |
8 |
0 |
0.000 |
| 15 |
15 |
|
[BPB]L:401 |
47 |
1 |
1364 |
f |
M |
x,y,z |
1_555 |
62 |
19 |
20828 |
481.1 |
-7.8 |
0.620 |
1 |
0 |
0 |
0.052 |
| 16 |
16 |
|
H |
53 |
18 |
17386 |
◊ |
H |
-y+1,-x+1,-z-1/2 |
8_664 |
53 |
18 |
17386 |
441.7 |
-1.7 |
0.790 |
5 |
4 |
0 |
0.000 |
| 17 |
17 |
|
[MQ7]M:501 |
36 |
1 |
1159 |
◊ |
M |
x,y,z |
1_555 |
70 |
20 |
20828 |
409.0 |
-1.5 |
0.838 |
2 |
0 |
0 |
0.009 |
| 18 |
18 |
|
[BCB]M:805 |
42 |
1 |
1347 |
◊ |
L |
x,y,z |
1_555 |
44 |
15 |
16926 |
383.9 |
-4.9 |
0.427 |
0 |
0 |
0 |
0.019 |
| 19 |
19 |
|
[BCB]M:805 |
35 |
1 |
1347 |
f |
M |
x,y,z |
1_555 |
32 |
15 |
20828 |
321.9 |
-7.9 |
0.256 |
0 |
0 |
0 |
0.049 |
| 20 |
20 |
|
H |
36 |
7 |
17386 |
◊ |
C |
x,y,z |
1_555 |
29 |
8 |
18147 |
318.1 |
-5.5 |
0.233 |
2 |
0 |
0 |
0.029 |
| 21 |
21 |
|
[BCB]L:304 |
37 |
1 |
1177 |
f |
L |
x,y,z |
1_555 |
37 |
16 |
16926 |
315.1 |
-7.5 |
0.273 |
0 |
0 |
0 |
0.095 |
| 22 |
22 |
|
[LDA]H:703 |
15 |
1 |
490 |
◊ |
H |
x,y,z |
1_555 |
41 |
12 |
17386 |
287.5 |
0.2 |
0.314 |
0 |
0 |
0 |
0.000 |
| 23 |
23 |
|
[CET]L:502 |
16 |
1 |
452 |
f |
L |
x,y,z |
1_555 |
45 |
16 |
16926 |
286.7 |
-10.2 |
0.609 |
2 |
0 |
0 |
0.140 |
| 24 |
24 |
|
C |
31 |
11 |
18147 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
33 |
9 |
18147 |
272.7 |
-2.4 |
0.561 |
4 |
2 |
0 |
0.000 |
| 25 |
25 |
|
[LDA]M:706 |
15 |
1 |
511 |
f |
M |
x,y,z |
1_555 |
37 |
11 |
20828 |
257.5 |
2.6 |
0.531 |
0 |
0 |
0 |
0.000 |
| 26 |
26 |
|
[BPB]L:401 |
32 |
1 |
1364 |
◊ |
L |
x,y,z |
1_555 |
32 |
10 |
16926 |
249.1 |
-7.9 |
0.262 |
0 |
0 |
0 |
0.031 |
| 27 |
27 |
|
[MQ7]M:501 |
18 |
1 |
1159 |
f |
L |
x,y,z |
1_555 |
30 |
10 |
16926 |
238.6 |
-7.3 |
0.168 |
0 |
0 |
0 |
0.093 |
| 28 |
28 |
|
[LDA]M:704 |
14 |
1 |
504 |
f |
M |
x,y,z |
1_555 |
32 |
11 |
20828 |
234.0 |
-0.5 |
0.304 |
0 |
0 |
0 |
0.003 |
| 29 |
29 |
|
[BPB]L:402 |
34 |
1 |
1334 |
f |
M |
x,y,z |
1_555 |
34 |
10 |
20828 |
223.2 |
-6.9 |
0.298 |
0 |
0 |
0 |
0.044 |
| 30 |
30 |
|
[BPB]L:402 |
23 |
1 |
1334 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
33 |
1 |
1177 |
218.0 |
-1.3 |
0.674 |
0 |
0 |
0 |
0.005 |
| 31 |
31 |
|
[BCB]L:304 |
31 |
1 |
1177 |
◊ |
M |
x,y,z |
1_555 |
25 |
9 |
20828 |
211.9 |
-2.5 |
0.546 |
0 |
0 |
0 |
0.010 |
| 32 |
32 |
|
[LDA]L:702 |
13 |
1 |
487 |
◊ |
M |
x,y,z |
1_555 |
26 |
10 |
20828 |
187.4 |
0.8 |
0.361 |
0 |
0 |
0 |
0.000 |
| 33 |
33 |
|
[BCB]L:304 |
27 |
1 |
1177 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
31 |
1 |
1329 |
183.3 |
-2.1 |
0.624 |
0 |
0 |
0 |
0.027 |
| 34 |
34 |
|
H |
19 |
5 |
17386 |
◊ |
H |
y,x,-z |
7_555 |
19 |
5 |
17386 |
179.3 |
-1.7 |
0.557 |
0 |
0 |
0 |
0.000 |
| 35 |
35 |
|
[BPB]L:401 |
32 |
1 |
1364 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
19 |
1 |
1348 |
174.8 |
0.6 |
0.796 |
0 |
0 |
0 |
0.000 |
| 36 |
36 |
|
[BPB]L:402 |
36 |
1 |
1334 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
17 |
1 |
1329 |
165.6 |
-0.1 |
0.736 |
0 |
0 |
0 |
0.000 |
| 37 |
37 |
|
[BCB]M:805 |
30 |
1 |
1347 |
f |
[BPB]L:401 |
x,y,z |
1_555 |
18 |
1 |
1364 |
162.7 |
-1.2 |
0.634 |
0 |
0 |
0 |
0.008 |
| 38 |
38 |
|
[BCB]M:806 |
24 |
1 |
1348 |
◊ |
L |
x,y,z |
1_555 |
22 |
7 |
16926 |
148.4 |
-2.3 |
0.588 |
0 |
0 |
0 |
0.009 |
| 39 |
39 |
|
[BCB]M:805 |
17 |
1 |
1347 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
25 |
1 |
1348 |
147.9 |
-1.5 |
0.592 |
0 |
0 |
0 |
0.010 |
| 40 |
40 |
|
[LDA]M:701 |
13 |
1 |
512 |
◊ |
M |
x,y,z |
1_555 |
25 |
7 |
20828 |
138.2 |
-0.7 |
0.260 |
0 |
0 |
0 |
0.000 |
| 41 |
41 |
|
[LDA]M:705 |
11 |
1 |
512 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
22 |
6 |
17386 |
138.1 |
1.0 |
0.381 |
0 |
0 |
0 |
0.000 |
| 42 |
42 |
|
[BCB]M:806 |
30 |
1 |
1348 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
31 |
1 |
1329 |
137.5 |
-3.3 |
0.562 |
0 |
0 |
0 |
0.013 |
| 43 |
43 |
|
[LDA]M:701 |
14 |
1 |
512 |
◊ |
H |
x,y,z |
1_555 |
16 |
7 |
17386 |
131.4 |
0.9 |
0.268 |
0 |
0 |
0 |
0.000 |
| 44 |
44 |
|
[LDA]L:702 |
10 |
1 |
487 |
f |
L |
x,y,z |
1_555 |
15 |
5 |
16926 |
125.9 |
-1.2 |
0.195 |
0 |
0 |
0 |
0.015 |
| 45 |
45 |
|
C |
16 |
6 |
18147 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
7 |
1 |
17386 |
105.2 |
-3.6 |
0.046 |
1 |
0 |
0 |
0.000 |
| 46 |
46 |
|
[MQ7]M:501 |
15 |
1 |
1159 |
◊ |
[BPB]L:402 |
x,y,z |
1_555 |
8 |
1 |
1334 |
101.4 |
-1.4 |
0.527 |
0 |
0 |
0 |
0.005 |
| 47 |
47 |
|
[LDA]L:702 |
10 |
1 |
487 |
◊ |
H |
x,y,z |
1_555 |
17 |
3 |
17386 |
97.3 |
2.6 |
0.503 |
0 |
0 |
0 |
0.000 |
| 48 |
48 |
|
[SO4]M:804 |
5 |
1 |
182 |
f |
M |
x,y,z |
1_555 |
20 |
10 |
20828 |
96.3 |
-12.5 |
0.857 |
6 |
0 |
0 |
0.095 |
| 49 |
49 |
|
[NS5]M:600 |
11 |
1 |
1107 |
f |
[BCB]M:805 |
x,y,z |
1_555 |
16 |
1 |
1347 |
96.2 |
-1.8 |
0.484 |
0 |
0 |
0 |
0.011 |
| 50 |
50 |
|
[MQ7]M:501 |
9 |
1 |
1159 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
12 |
4 |
17386 |
95.7 |
-2.0 |
0.410 |
0 |
0 |
0 |
0.000 |
| 51 |
51 |
|
[BCB]L:302 |
23 |
1 |
1329 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
20828 |
95.7 |
-1.1 |
0.695 |
0 |
0 |
0 |
0.004 |
| 52 |
52 |
|
H |
7 |
3 |
17386 |
◊ |
L |
-y+1,-x+1,-z+1/2 |
8_665 |
10 |
4 |
16926 |
93.1 |
-1.3 |
0.494 |
1 |
0 |
0 |
0.000 |
| 53 |
53 |
|
[LDA]M:705 |
11 |
1 |
512 |
◊ |
[LDA]M:701 |
x,y,z |
1_555 |
12 |
1 |
512 |
84.1 |
2.4 |
0.161 |
0 |
0 |
0 |
0.000 |
| 54 |
54 |
|
[SO4]H:801 |
5 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
17386 |
77.8 |
-10.1 |
0.932 |
6 |
0 |
0 |
0.162 |
| 55 |
55 |
|
H |
9 |
3 |
17386 |
◊ |
L |
y,x,-z |
7_555 |
12 |
4 |
16926 |
75.0 |
0.1 |
0.705 |
0 |
0 |
0 |
0.000 |
| 56 |
56 |
|
[SO4]M:803 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
6 |
3 |
20828 |
69.0 |
-7.6 |
0.983 |
3 |
0 |
0 |
0.056 |
| 57 |
57 |
|
[SO4]M:802 |
5 |
1 |
183 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
20828 |
65.3 |
-8.3 |
0.939 |
4 |
0 |
0 |
0.064 |
| 58 |
58 |
|
[LDA]M:701 |
4 |
1 |
512 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
11 |
4 |
17386 |
65.1 |
-1.1 |
0.211 |
0 |
0 |
0 |
0.013 |
| 59 |
59 |
|
[HEM]C:337 |
3 |
1 |
846 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
8 |
4 |
18147 |
63.8 |
-1.5 |
0.501 |
0 |
0 |
0 |
0.000 |
| 60 |
60 |
|
[LDA]M:705 |
8 |
1 |
512 |
◊ |
M |
x,y,z |
1_555 |
9 |
3 |
20828 |
61.7 |
1.2 |
0.468 |
0 |
0 |
0 |
0.000 |
| 61 |
61 |
|
[HEM]C:339 |
4 |
1 |
846 |
◊ |
L |
x,y,z |
1_555 |
14 |
2 |
16926 |
57.1 |
-1.6 |
0.690 |
0 |
0 |
0 |
0.009 |
| 62 |
62 |
|
[SO4]M:803 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
17386 |
54.4 |
-6.9 |
0.664 |
0 |
0 |
0 |
0.044 |
| 63 |
63 |
|
[BCB]M:805 |
6 |
1 |
1347 |
◊ |
[CET]L:502 |
x,y,z |
1_555 |
5 |
1 |
452 |
53.0 |
0.7 |
0.776 |
0 |
0 |
0 |
0.000 |
| 64 |
64 |
|
[LDA]M:701 |
5 |
1 |
512 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
6 |
1 |
1177 |
51.9 |
1.1 |
0.460 |
0 |
0 |
0 |
0.000 |
| 65 |
65 |
|
[HEM]C:339 |
6 |
1 |
846 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
20828 |
51.4 |
-1.8 |
0.478 |
0 |
0 |
0 |
0.008 |
| 66 |
66 |
|
[MQ7]M:501 |
7 |
1 |
1159 |
◊ |
[LDA]M:705 |
x,y,z |
1_555 |
9 |
1 |
512 |
50.7 |
1.6 |
0.413 |
0 |
0 |
0 |
0.000 |
| 67 |
67 |
|
[SO4]M:802 |
4 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
10 |
3 |
16926 |
50.2 |
-7.0 |
0.859 |
0 |
0 |
0 |
0.027 |
| 68 |
68 |
|
[FE2]M:500 |
1 |
1 |
137 |
cf |
M |
x,y,z |
1_555 |
9 |
5 |
20828 |
48.9 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.052 |
| 69 |
69 |
|
[LDA]H:703 |
3 |
1 |
490 |
f |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
5 |
2 |
17386 |
48.7 |
-0.0 |
0.346 |
0 |
0 |
0 |
0.000 |
| 70 |
70 |
|
[SO4]M:804 |
4 |
1 |
182 |
f |
[LDA]M:704 |
x,y,z |
1_555 |
5 |
1 |
504 |
48.4 |
-5.8 |
0.360 |
0 |
0 |
0 |
0.036 |
| 71 |
71 |
|
[BCB]M:805 |
5 |
1 |
1347 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
8 |
1 |
1329 |
48.0 |
-1.5 |
0.463 |
0 |
0 |
0 |
0.006 |
| 72 |
72 |
|
[LDA]M:705 |
5 |
1 |
512 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
16926 |
47.5 |
-0.1 |
0.348 |
0 |
0 |
0 |
0.000 |
| 73 |
73 |
|
[FE2]M:500 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
16926 |
45.5 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.026 |
| 74 |
74 |
|
[BCB]L:304 |
6 |
1 |
1177 |
◊ |
[BCB]M:806 |
x,y,z |
1_555 |
8 |
1 |
1348 |
45.1 |
-1.3 |
0.469 |
0 |
0 |
0 |
0.005 |
| 75 |
75 |
|
[MQ7]M:501 |
5 |
1 |
1159 |
◊ |
[LDA]M:701 |
x,y,z |
1_555 |
6 |
1 |
512 |
43.6 |
2.4 |
0.612 |
0 |
0 |
0 |
0.000 |
| 76 |
76 |
|
[MQ7]M:501 |
6 |
1 |
1159 |
f |
[BCB]L:302 |
x,y,z |
1_555 |
4 |
1 |
1329 |
42.7 |
0.5 |
0.702 |
0 |
0 |
0 |
0.000 |
| 77 |
77 |
|
[SO4]H:801 |
4 |
1 |
183 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
20828 |
41.9 |
-5.3 |
0.959 |
2 |
0 |
0 |
0.039 |
| 78 |
78 |
|
[LDA]M:705 |
5 |
1 |
512 |
f |
H |
x,y,z |
1_555 |
5 |
3 |
17386 |
40.1 |
-0.7 |
0.197 |
0 |
0 |
0 |
0.009 |
| 79 |
79 |
|
[MQ7]M:501 |
4 |
1 |
1159 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1177 |
39.6 |
2.6 |
0.913 |
0 |
0 |
0 |
0.000 |
| 80 |
80 |
|
[HEM]C:338 |
3 |
1 |
795 |
f |
[HEM]C:337 |
x,y,z |
1_555 |
2 |
1 |
846 |
39.1 |
-1.3 |
0.579 |
0 |
0 |
0 |
0.014 |
81 |
|
[HEM]C:340 |
3 |
1 |
833 |
f |
[HEM]C:339 |
x,y,z |
1_555 |
3 |
1 |
846 |
36.9 |
-1.2 |
0.697 |
0 |
0 |
0 |
0.014 |
| Average: |
38.0 |
-1.2 |
0.638 |
0 |
0 |
0 |
0.014 |
| 81 |
82 |
|
[HEM]C:340 |
3 |
1 |
833 |
f |
[HEM]C:338 |
x,y,z |
1_555 |
3 |
1 |
795 |
35.1 |
-1.1 |
0.720 |
0 |
0 |
0 |
0.007 |
| 82 |
83 |
|
[LDA]M:705 |
3 |
1 |
512 |
◊ |
[BCB]L:304 |
x,y,z |
1_555 |
4 |
1 |
1177 |
32.7 |
0.8 |
0.404 |
0 |
0 |
0 |
0.000 |
| 83 |
84 |
|
[BCB]L:302 |
3 |
1 |
1329 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17386 |
32.6 |
0.2 |
0.430 |
0 |
0 |
0 |
0.000 |
| 84 |
85 |
|
[LDA]L:702 |
3 |
1 |
487 |
f |
[BCB]L:304 |
x,y,z |
1_555 |
3 |
1 |
1177 |
28.5 |
-1.0 |
0.222 |
0 |
0 |
0 |
0.013 |
| 85 |
86 |
|
C |
5 |
2 |
18147 |
◊ |
M |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
20828 |
28.3 |
-0.5 |
0.374 |
0 |
0 |
0 |
0.000 |
| 86 |
87 |
|
[CET]L:502 |
1 |
1 |
452 |
◊ |
[BPB]L:401 |
x,y,z |
1_555 |
1 |
1 |
1364 |
27.0 |
-0.4 |
0.387 |
0 |
0 |
0 |
0.002 |
| 87 |
88 |
|
[LDA]M:705 |
3 |
1 |
512 |
◊ |
[BCB]L:302 |
x,y,z |
1_555 |
3 |
1 |
1329 |
25.9 |
1.2 |
0.631 |
0 |
0 |
0 |
0.000 |
| 88 |
89 |
|
[SO4]M:802 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
17386 |
20.9 |
-1.8 |
0.928 |
0 |
0 |
0 |
0.012 |
| 89 |
90 |
|
[BPB]L:402 |
1 |
1 |
1334 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
2 |
17386 |
16.4 |
0.2 |
0.526 |
0 |
0 |
0 |
0.000 |
| 90 |
91 |
|
[SO4]H:801 |
4 |
1 |
183 |
f |
[LDA]M:705 |
x,y,z |
1_555 |
2 |
1 |
512 |
15.9 |
-1.8 |
0.400 |
0 |
0 |
0 |
0.023 |
| 91 |
92 |
|
[BCB]L:304 |
1 |
1 |
1177 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
17386 |
15.7 |
-0.5 |
0.210 |
0 |
0 |
0 |
0.000 |
| 92 |
93 |
|
[NS5]M:600 |
1 |
1 |
1107 |
f |
[BPB]L:401 |
x,y,z |
1_555 |
3 |
1 |
1364 |
13.5 |
0.6 |
0.723 |
0 |
0 |
0 |
0.000 |
| 93 |
94 |
|
[HEM]C:337 |
2 |
1 |
846 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
17386 |
12.3 |
-0.3 |
0.656 |
0 |
0 |
0 |
0.000 |
| 94 |
95 |
|
[SO4]H:801 |
1 |
1 |
183 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17386 |
11.7 |
-1.7 |
0.658 |
0 |
0 |
0 |
0.000 |
| 95 |
96 |
|
[NS5]M:600 |
5 |
1 |
1107 |
f |
[BCB]M:806 |
x,y,z |
1_555 |
2 |
1 |
1348 |
11.2 |
0.1 |
0.613 |
0 |
0 |
0 |
0.000 |
| 96 |
97 |
|
[MQ7]M:501 |
2 |
1 |
1159 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17386 |
10.4 |
-0.2 |
0.618 |
0 |
0 |
0 |
0.002 |
| 97 |
98 |
|
[SO4]M:803 |
2 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
16926 |
6.1 |
-0.8 |
0.808 |
0 |
0 |
0 |
0.003 |
| 98 |
99 |
|
[SO4]H:801 |
1 |
1 |
183 |
◊ |
[LDA]M:701 |
x,y,z |
1_555 |
1 |
1 |
512 |
4.3 |
-0.6 |
0.462 |
0 |
0 |
0 |
0.000 |
| 99 |
100 |
|
[SO4]H:801 |
1 |
1 |
183 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
16926 |
1.9 |
-0.3 |
0.733 |
0 |
0 |
0 |
0.003 |
|