## |
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 |
|
C |
141 |
31 |
11910 |
◊ |
B |
x,y,z |
1_555 |
141 |
45 |
11693 |
1320.0 |
-16.8 |
0.160 |
8 |
0 |
0 |
0.311 |
2 |
|
F |
149 |
46 |
12042 |
◊ |
E |
x,y,z |
1_555 |
138 |
33 |
11674 |
1317.8 |
-17.1 |
0.161 |
6 |
0 |
0 |
0.311 |
3 |
|
E |
145 |
46 |
11674 |
◊ |
A |
x,y,z |
1_555 |
131 |
29 |
11781 |
1306.2 |
-17.7 |
0.127 |
6 |
0 |
0 |
0.311 |
4 |
|
F |
137 |
30 |
12042 |
◊ |
A |
x,y,z |
1_555 |
145 |
45 |
11781 |
1306.1 |
-17.7 |
0.120 |
8 |
0 |
0 |
0.311 |
5 |
|
D |
148 |
45 |
11974 |
◊ |
B |
x,y,z |
1_555 |
136 |
31 |
11693 |
1293.6 |
-17.6 |
0.145 |
7 |
0 |
0 |
0.311 |
6 |
|
D |
132 |
29 |
11974 |
◊ |
C |
x,y,z |
1_555 |
146 |
45 |
11910 |
1265.3 |
-16.7 |
0.144 |
7 |
0 |
0 |
0.311 |
Average: |
1301.5 |
-17.3 |
0.143 |
7 |
0 |
0 |
0.311 |
2 |
7 |
|
[O7S]D:401 |
39 |
1 |
745 |
f |
D |
x,y,z |
1_555 |
53 |
17 |
11974 |
457.3 |
-8.7 |
0.282 |
0 |
0 |
0 |
0.134 |
8 |
|
[O7S]C:302 |
39 |
1 |
751 |
f |
C |
x,y,z |
1_555 |
53 |
17 |
11910 |
455.6 |
-8.6 |
0.277 |
0 |
0 |
0 |
0.134 |
9 |
|
[O7S]E:302 |
39 |
1 |
744 |
f |
E |
x,y,z |
1_555 |
50 |
17 |
11674 |
454.8 |
-7.9 |
0.335 |
1 |
0 |
0 |
0.134 |
10 |
|
[O7S]F:302 |
39 |
1 |
746 |
f |
F |
x,y,z |
1_555 |
50 |
17 |
12042 |
452.5 |
-8.3 |
0.290 |
2 |
0 |
0 |
0.134 |
11 |
|
[O7S]A:302 |
39 |
1 |
746 |
f |
A |
x,y,z |
1_555 |
51 |
17 |
11781 |
450.1 |
-8.2 |
0.298 |
2 |
0 |
0 |
0.134 |
12 |
|
[O7S]B:302 |
39 |
1 |
742 |
f |
B |
x,y,z |
1_555 |
49 |
17 |
11693 |
447.9 |
-7.8 |
0.324 |
1 |
0 |
0 |
0.134 |
Average: |
453.0 |
-8.2 |
0.301 |
1 |
0 |
0 |
0.134 |
3 |
13 |
|
B |
40 |
15 |
11693 |
◊ |
A |
x,y,z |
1_555 |
42 |
16 |
11781 |
419.2 |
-3.8 |
0.360 |
0 |
0 |
0 |
0.000 |
14 |
|
E |
38 |
13 |
11674 |
◊ |
C |
x,y,z |
1_555 |
40 |
14 |
11910 |
333.1 |
-3.2 |
0.376 |
1 |
0 |
0 |
0.000 |
15 |
|
F |
35 |
14 |
12042 |
◊ |
D |
x,y,z |
1_555 |
30 |
12 |
11974 |
327.5 |
-0.8 |
0.635 |
2 |
0 |
0 |
0.000 |
Average: |
359.9 |
-2.6 |
0.457 |
1 |
0 |
0 |
0.000 |
4 |
16 |
|
A |
36 |
11 |
11781 |
◊ |
B |
-x,y-1/2,-z-1/2 |
3_544 |
39 |
11 |
11693 |
352.2 |
-3.6 |
0.362 |
0 |
0 |
0 |
0.022 |
17 |
|
F |
37 |
11 |
12042 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
31 |
9 |
11974 |
328.3 |
-4.4 |
0.277 |
2 |
0 |
0 |
0.022 |
Average: |
340.2 |
-4.0 |
0.319 |
1 |
0 |
0 |
0.022 |
5 |
18 |
|
A |
34 |
8 |
11781 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
31 |
8 |
11910 |
319.0 |
2.6 |
0.873 |
2 |
5 |
0 |
0.000 |
6 |
19 |
|
A |
29 |
8 |
11781 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
26 |
8 |
11693 |
277.2 |
-5.1 |
0.172 |
1 |
0 |
0 |
0.025 |
20 |
|
E |
16 |
6 |
11674 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
25 |
8 |
11910 |
227.0 |
-4.9 |
0.101 |
0 |
0 |
0 |
0.025 |
Average: |
252.1 |
-5.0 |
0.137 |
1 |
0 |
0 |
0.025 |
7 |
21 |
|
[SXA]F:301 |
17 |
1 |
561 |
f |
F |
x,y,z |
1_555 |
36 |
17 |
12042 |
256.7 |
-3.4 |
0.503 |
1 |
0 |
0 |
0.058 |
22 |
|
[SXA]C:301 |
17 |
1 |
562 |
f |
C |
x,y,z |
1_555 |
37 |
17 |
11910 |
248.8 |
-3.1 |
0.522 |
1 |
0 |
0 |
0.058 |
23 |
|
[SXA]A:301 |
16 |
1 |
562 |
f |
A |
x,y,z |
1_555 |
32 |
17 |
11781 |
246.4 |
-3.8 |
0.389 |
1 |
0 |
0 |
0.058 |
24 |
|
[SXA]B:303 |
16 |
1 |
558 |
f |
D |
x,y,z |
1_555 |
37 |
17 |
11974 |
244.5 |
-3.6 |
0.447 |
1 |
0 |
0 |
0.058 |
25 |
|
[SXA]E:301 |
18 |
1 |
560 |
f |
E |
x,y,z |
1_555 |
38 |
17 |
11674 |
244.3 |
-3.0 |
0.524 |
1 |
0 |
0 |
0.058 |
26 |
|
[SXA]B:301 |
15 |
1 |
560 |
f |
B |
x,y,z |
1_555 |
35 |
17 |
11693 |
241.9 |
-3.0 |
0.494 |
1 |
0 |
0 |
0.058 |
Average: |
247.1 |
-3.3 |
0.480 |
1 |
0 |
0 |
0.058 |
8 |
27 |
|
[SXA]E:301 |
18 |
1 |
560 |
◊ |
A |
x,y,z |
1_555 |
27 |
10 |
11781 |
226.8 |
-1.2 |
0.704 |
0 |
0 |
0 |
0.020 |
28 |
|
[SXA]B:301 |
18 |
1 |
560 |
◊ |
C |
x,y,z |
1_555 |
27 |
10 |
11910 |
225.3 |
-1.7 |
0.654 |
0 |
0 |
0 |
0.020 |
29 |
|
[SXA]A:301 |
18 |
1 |
562 |
◊ |
F |
x,y,z |
1_555 |
26 |
10 |
12042 |
221.7 |
-1.0 |
0.706 |
0 |
0 |
0 |
0.020 |
30 |
|
[SXA]C:301 |
18 |
1 |
562 |
◊ |
D |
x,y,z |
1_555 |
25 |
10 |
11974 |
219.5 |
-1.5 |
0.652 |
0 |
0 |
0 |
0.020 |
31 |
|
[SXA]B:303 |
18 |
1 |
558 |
◊ |
B |
x,y,z |
1_555 |
26 |
10 |
11693 |
216.4 |
-0.6 |
0.743 |
0 |
0 |
0 |
0.020 |
32 |
|
[SXA]F:301 |
18 |
1 |
561 |
◊ |
E |
x,y,z |
1_555 |
25 |
10 |
11674 |
211.8 |
-0.6 |
0.740 |
0 |
0 |
0 |
0.020 |
Average: |
220.3 |
-1.1 |
0.700 |
0 |
0 |
0 |
0.020 |
9 |
33 |
|
F |
19 |
5 |
12042 |
◊ |
B |
-x,y-1/2,-z-1/2 |
3_544 |
18 |
5 |
11693 |
173.1 |
1.1 |
0.799 |
0 |
0 |
0 |
0.000 |
10 |
34 |
|
[O7S]C:302 |
9 |
1 |
751 |
◊ |
B |
x,y,z |
1_555 |
14 |
8 |
11693 |
108.5 |
-0.2 |
0.764 |
2 |
0 |
0 |
0.017 |
35 |
|
[O7S]F:302 |
9 |
1 |
746 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
11781 |
107.6 |
-0.2 |
0.750 |
2 |
0 |
0 |
0.017 |
36 |
|
[O7S]D:401 |
9 |
1 |
745 |
◊ |
C |
x,y,z |
1_555 |
15 |
8 |
11910 |
106.3 |
-0.3 |
0.746 |
1 |
0 |
0 |
0.017 |
37 |
|
[O7S]A:302 |
9 |
1 |
746 |
◊ |
E |
x,y,z |
1_555 |
13 |
7 |
11674 |
104.4 |
-0.2 |
0.771 |
2 |
0 |
0 |
0.017 |
38 |
|
[O7S]E:302 |
9 |
1 |
744 |
◊ |
F |
x,y,z |
1_555 |
12 |
6 |
12042 |
102.8 |
-0.3 |
0.740 |
2 |
0 |
0 |
0.017 |
39 |
|
[O7S]B:302 |
9 |
1 |
742 |
◊ |
D |
x,y,z |
1_555 |
13 |
7 |
11974 |
99.6 |
-0.3 |
0.744 |
1 |
0 |
0 |
0.017 |
Average: |
104.9 |
-0.2 |
0.753 |
2 |
0 |
0 |
0.017 |
11 |
40 |
|
[PO4]E:304 |
5 |
1 |
189 |
cf |
E |
x,y,z |
1_555 |
10 |
5 |
11674 |
94.5 |
-4.6 |
0.937 |
3 |
0 |
0 |
0.030 |
12 |
41 |
|
[PO4]C:304 |
5 |
1 |
189 |
cf |
C |
x,y,z |
1_555 |
10 |
3 |
11910 |
94.0 |
-6.5 |
0.724 |
0 |
0 |
0 |
0.033 |
13 |
42 |
|
[PO4]F:303 |
5 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
11 |
6 |
12042 |
92.0 |
-5.1 |
0.902 |
4 |
0 |
0 |
0.035 |
14 |
43 |
|
[SO4]D:404 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
11974 |
91.6 |
-11.8 |
0.919 |
4 |
0 |
0 |
0.069 |
15 |
44 |
|
[PO4]C:303 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
11910 |
91.6 |
-4.5 |
0.916 |
5 |
0 |
0 |
0.034 |
16 |
45 |
|
[PO4]A:303 |
5 |
1 |
188 |
cf |
A |
x,y,z |
1_555 |
8 |
3 |
11781 |
90.8 |
-5.0 |
0.911 |
2 |
0 |
0 |
0.030 |
17 |
46 |
|
[PO4]F:304 |
5 |
1 |
188 |
cf |
F |
x,y,z |
1_555 |
8 |
3 |
12042 |
90.3 |
-4.9 |
0.913 |
2 |
0 |
0 |
0.029 |
18 |
47 |
|
[SO4]B:307 |
5 |
1 |
184 |
cf |
B |
x,y,z |
1_555 |
11 |
5 |
11693 |
90.0 |
-12.1 |
0.934 |
2 |
0 |
0 |
0.066 |
19 |
48 |
|
[SO4]A:304 |
5 |
1 |
185 |
cf |
A |
x,y,z |
1_555 |
8 |
4 |
11781 |
88.8 |
-12.8 |
0.926 |
3 |
0 |
0 |
0.071 |
20 |
49 |
|
[SO4]B:308 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
11693 |
87.5 |
-13.0 |
0.769 |
1 |
0 |
0 |
0.069 |
21 |
50 |
|
[PO4]D:403 |
5 |
1 |
188 |
cf |
D |
x,y,z |
1_555 |
9 |
3 |
11974 |
86.5 |
-5.1 |
0.869 |
0 |
0 |
0 |
0.026 |
22 |
51 |
|
[PO4]E:306 |
5 |
1 |
187 |
cf |
E |
x,y,z |
1_555 |
10 |
4 |
11674 |
85.9 |
-5.4 |
0.833 |
1 |
0 |
0 |
0.029 |
23 |
52 |
|
[O7S]A:302 |
5 |
1 |
746 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
5 |
3 |
11693 |
80.0 |
-1.9 |
0.214 |
0 |
0 |
0 |
0.009 |
53 |
|
E |
5 |
3 |
11674 |
◊ |
[O7S]C:302 |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
751 |
79.0 |
-1.8 |
0.242 |
0 |
0 |
0 |
0.009 |
Average: |
79.5 |
-1.8 |
0.228 |
0 |
0 |
0 |
0.009 |
24 |
54 |
|
[PO4]B:305 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
14 |
3 |
11693 |
67.0 |
-4.3 |
0.770 |
0 |
0 |
0 |
0.022 |
25 |
55 |
|
[PO4]C:305 |
4 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
11910 |
66.6 |
-3.2 |
0.833 |
1 |
0 |
0 |
0.009 |
26 |
56 |
|
A |
12 |
6 |
11781 |
f |
[PO4]C:305 |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
189 |
63.1 |
-2.8 |
0.893 |
2 |
0 |
0 |
0.018 |
27 |
57 |
|
A |
8 |
3 |
11781 |
◊ |
[O7S]B:302 |
-x,y-1/2,-z-1/2 |
3_544 |
3 |
1 |
742 |
60.1 |
-1.8 |
0.198 |
0 |
0 |
0 |
0.009 |
58 |
|
[O7S]F:302 |
3 |
1 |
746 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
5 |
2 |
11974 |
51.1 |
-2.1 |
0.118 |
0 |
0 |
0 |
0.009 |
Average: |
55.6 |
-1.9 |
0.158 |
0 |
0 |
0 |
0.009 |
28 |
59 |
|
[PO4]B:306 |
4 |
1 |
188 |
cf |
B |
x,y,z |
1_555 |
7 |
3 |
11693 |
59.5 |
-2.4 |
0.948 |
0 |
0 |
0 |
0.012 |
29 |
60 |
|
C |
7 |
2 |
11910 |
◊ |
D |
x-1/2,-y+3/2,-z |
4_465 |
10 |
5 |
11974 |
57.8 |
-0.3 |
0.567 |
0 |
1 |
0 |
0.000 |
30 |
61 |
|
[PO4]E:305 |
4 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
12042 |
53.7 |
-3.1 |
0.710 |
1 |
0 |
0 |
0.018 |
31 |
62 |
|
[CL]C:306 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
3 |
11910 |
51.8 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.096 |
63 |
|
[CL]A:305 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
3 |
11781 |
50.6 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.096 |
64 |
|
[CL]F:305 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
10 |
3 |
12042 |
49.1 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.096 |
65 |
|
[CL]E:308 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
11 |
3 |
11674 |
43.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.096 |
Average: |
48.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.096 |
32 |
66 |
|
F |
4 |
2 |
12042 |
c |
[PO4]B:306 |
-x,y-1/2,-z-1/2 |
3_544 |
4 |
1 |
188 |
50.3 |
-1.8 |
0.957 |
0 |
0 |
0 |
0.004 |
33 |
67 |
|
[PO4]D:402 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
11974 |
49.2 |
-1.7 |
0.922 |
1 |
0 |
0 |
0.011 |
34 |
68 |
|
[CL]F:306 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
12042 |
47.8 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.026 |
35 |
69 |
|
[PO4]D:402 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
11910 |
47.2 |
-2.7 |
0.724 |
0 |
0 |
0 |
0.014 |
36 |
70 |
|
[PO4]E:305 |
4 |
1 |
188 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
11674 |
45.4 |
-1.8 |
0.931 |
1 |
0 |
0 |
0.011 |
37 |
71 |
|
[O7S]A:302 |
7 |
1 |
746 |
◊ |
[SXA]E:301 |
x,y,z |
1_555 |
4 |
1 |
560 |
45.2 |
0.5 |
0.802 |
0 |
0 |
0 |
0.000 |
72 |
|
[O7S]F:302 |
7 |
1 |
746 |
◊ |
[SXA]A:301 |
x,y,z |
1_555 |
5 |
1 |
562 |
45.0 |
0.4 |
0.794 |
0 |
0 |
0 |
0.000 |
73 |
|
[O7S]D:401 |
6 |
1 |
745 |
◊ |
[SXA]C:301 |
x,y,z |
1_555 |
4 |
1 |
562 |
43.6 |
0.4 |
0.802 |
0 |
0 |
0 |
0.000 |
74 |
|
[O7S]B:302 |
7 |
1 |
742 |
◊ |
[SXA]B:303 |
x,y,z |
1_555 |
5 |
1 |
558 |
43.6 |
0.5 |
0.798 |
0 |
0 |
0 |
0.000 |
75 |
|
[O7S]C:302 |
7 |
1 |
751 |
◊ |
[SXA]B:301 |
x,y,z |
1_555 |
4 |
1 |
560 |
43.3 |
0.4 |
0.790 |
0 |
0 |
0 |
0.000 |
76 |
|
[O7S]E:302 |
7 |
1 |
744 |
◊ |
[SXA]F:301 |
x,y,z |
1_555 |
5 |
1 |
561 |
43.1 |
0.5 |
0.800 |
0 |
0 |
0 |
0.000 |
Average: |
44.0 |
0.4 |
0.798 |
0 |
0 |
0 |
0.000 |
38 |
77 |
|
[PO4]E:307 |
4 |
1 |
188 |
cf |
E |
x,y,z |
1_555 |
2 |
1 |
11674 |
44.2 |
-1.0 |
0.971 |
0 |
0 |
0 |
0.005 |
39 |
78 |
|
[CL]D:405 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
11974 |
43.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.028 |
40 |
79 |
|
A |
2 |
1 |
11781 |
◊ |
[PO4]B:306 |
-x,y-1/2,-z-1/2 |
3_544 |
4 |
1 |
188 |
33.5 |
-1.9 |
0.425 |
0 |
0 |
0 |
0.005 |
41 |
80 |
|
[PO4]B:305 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
6 |
4 |
11974 |
33.3 |
-1.6 |
0.872 |
0 |
0 |
0 |
0.008 |
42 |
81 |
|
[PO4]B:306 |
4 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11974 |
32.9 |
-1.8 |
0.435 |
0 |
0 |
0 |
0.009 |
43 |
82 |
|
[CL]F:306 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
4 |
4 |
11674 |
31.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.019 |
44 |
83 |
|
[CL]E:308 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
5 |
3 |
12042 |
30.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.026 |
84 |
|
[CL]D:405 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
11910 |
26.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.026 |
85 |
|
[CL]C:306 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
11693 |
19.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.026 |
86 |
|
[CL]F:305 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
3 |
11781 |
13.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.026 |
87 |
|
[CL]A:305 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
11674 |
9.7 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.026 |
Average: |
19.9 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.026 |
45 |
88 |
|
[MG]E:303 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
11674 |
30.6 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.046 |
89 |
|
[MG]B:304 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
11693 |
30.0 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.046 |
90 |
|
[MG]B:304 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
11910 |
27.4 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.046 |
91 |
|
[MG]B:304 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
11974 |
27.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.046 |
92 |
|
[MG]E:303 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
6 |
3 |
12042 |
26.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.046 |
93 |
|
[MG]E:303 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
11781 |
25.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.046 |
Average: |
27.9 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.046 |
46 |
94 |
|
[PO4]E:307 |
3 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
11781 |
27.3 |
-1.8 |
0.705 |
0 |
0 |
0 |
0.009 |
47 |
95 |
|
D |
3 |
1 |
11974 |
x |
D |
x-1/2,-y+3/2,-z |
4_465 |
1 |
1 |
11974 |
26.3 |
1.1 |
0.931 |
1 |
1 |
0 |
0.000 |
48 |
96 |
|
E |
4 |
2 |
11674 |
◊ |
[PO4]C:305 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
189 |
25.4 |
-1.6 |
0.671 |
0 |
0 |
0 |
0.008 |
49 |
97 |
|
[PO4]B:305 |
3 |
1 |
187 |
f |
[O7S]B:302 |
x,y,z |
1_555 |
6 |
1 |
742 |
25.2 |
-1.1 |
0.946 |
1 |
0 |
0 |
0.008 |
50 |
98 |
|
[PO4]E:307 |
1 |
1 |
188 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
12042 |
19.9 |
-1.4 |
0.603 |
0 |
0 |
0 |
0.007 |
51 |
99 |
|
[CL]D:405 |
1 |
1 |
125 |
f |
[O7S]D:401 |
x,y,z |
1_555 |
1 |
1 |
745 |
14.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.007 |
100 |
|
[CL]E:308 |
1 |
1 |
125 |
f |
[O7S]E:302 |
x,y,z |
1_555 |
1 |
1 |
744 |
14.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.007 |
101 |
|
[CL]F:305 |
1 |
1 |
125 |
f |
[O7S]F:302 |
x,y,z |
1_555 |
1 |
1 |
746 |
4.0 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
102 |
|
[CL]C:306 |
1 |
1 |
125 |
f |
[O7S]C:302 |
x,y,z |
1_555 |
1 |
1 |
751 |
3.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
Average: |
9.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.007 |
52 |
103 |
|
[PO4]C:305 |
2 |
1 |
189 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
11693 |
6.5 |
-0.4 |
0.668 |
0 |
0 |
0 |
0.001 |
53 |
104 |
|
[MG]E:303 |
1 |
1 |
98 |
◊ |
[PO4]E:307 |
x,y,z |
1_555 |
1 |
1 |
188 |
3.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.003 |
|