## |
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 |
|
I |
129 |
35 |
8129 |
◊ |
H |
x,y,z |
1_555 |
141 |
37 |
7960 |
1326.4 |
-17.8 |
0.181 |
10 |
3 |
0 |
0.000 |
2 |
|
G |
126 |
33 |
8120 |
◊ |
F |
x,y,z |
1_555 |
143 |
35 |
8082 |
1320.1 |
-17.8 |
0.184 |
12 |
4 |
0 |
0.000 |
3 |
|
E |
140 |
36 |
8170 |
◊ |
A |
x,y,z |
1_555 |
128 |
34 |
8116 |
1314.0 |
-16.6 |
0.197 |
10 |
3 |
0 |
0.000 |
4 |
|
C |
126 |
34 |
8012 |
◊ |
B |
x,y,z |
1_555 |
135 |
36 |
7914 |
1312.7 |
-15.9 |
0.228 |
13 |
4 |
0 |
0.000 |
5 |
|
D |
126 |
34 |
7991 |
◊ |
C |
x,y,z |
1_555 |
138 |
37 |
8012 |
1312.6 |
-15.9 |
0.232 |
12 |
4 |
0 |
0.000 |
6 |
|
E |
130 |
33 |
8170 |
◊ |
D |
x,y,z |
1_555 |
143 |
37 |
7991 |
1309.3 |
-16.9 |
0.185 |
13 |
3 |
0 |
0.000 |
7 |
|
B |
129 |
34 |
7914 |
◊ |
A |
x,y,z |
1_555 |
133 |
36 |
8116 |
1304.2 |
-16.1 |
0.230 |
12 |
4 |
0 |
0.000 |
8 |
|
H |
128 |
36 |
7960 |
◊ |
G |
x,y,z |
1_555 |
141 |
37 |
8120 |
1292.7 |
-16.4 |
0.194 |
12 |
4 |
0 |
0.000 |
9 |
|
J |
138 |
36 |
7939 |
◊ |
F |
x,y,z |
1_555 |
123 |
34 |
8082 |
1292.0 |
-17.5 |
0.171 |
10 |
3 |
0 |
0.000 |
10 |
|
J |
130 |
35 |
7939 |
◊ |
I |
x,y,z |
1_555 |
142 |
36 |
8129 |
1288.0 |
-17.1 |
0.225 |
14 |
6 |
0 |
0.000 |
Average: |
1307.2 |
-16.8 |
0.203 |
12 |
4 |
0 |
0.000 |
2 |
11 |
|
I |
49 |
15 |
8129 |
◊ |
D |
-x+3/2,-y+2,z-1/2 |
2_674 |
71 |
21 |
7991 |
584.4 |
-4.9 |
0.490 |
4 |
0 |
0 |
0.064 |
3 |
12 |
|
J |
55 |
19 |
7939 |
◊ |
E |
-x+2,y-1/2,-z+3/2 |
3_746 |
53 |
15 |
8170 |
514.2 |
-2.3 |
0.660 |
7 |
2 |
0 |
0.000 |
4 |
13 |
|
I |
42 |
11 |
8129 |
◊ |
C |
x,y,z |
1_555 |
46 |
12 |
8012 |
396.2 |
-2.6 |
0.599 |
1 |
0 |
0 |
0.000 |
14 |
|
G |
44 |
12 |
8120 |
◊ |
E |
x,y,z |
1_555 |
42 |
12 |
8170 |
394.7 |
-1.7 |
0.620 |
1 |
0 |
0 |
0.000 |
15 |
|
F |
41 |
12 |
8082 |
◊ |
A |
x,y,z |
1_555 |
45 |
12 |
8116 |
388.4 |
-1.7 |
0.660 |
2 |
0 |
0 |
0.000 |
16 |
|
H |
46 |
12 |
7960 |
◊ |
D |
x,y,z |
1_555 |
41 |
10 |
7991 |
375.7 |
-1.9 |
0.633 |
2 |
0 |
0 |
0.000 |
17 |
|
J |
38 |
11 |
7939 |
◊ |
B |
x,y,z |
1_555 |
43 |
12 |
7914 |
375.3 |
-0.4 |
0.744 |
3 |
1 |
0 |
0.000 |
Average: |
386.1 |
-1.6 |
0.651 |
2 |
0 |
0 |
0.000 |
5 |
18 |
|
H |
41 |
11 |
7960 |
◊ |
B |
-x+1,y-1/2,-z+3/2 |
3_646 |
30 |
10 |
7914 |
307.4 |
-4.4 |
0.330 |
2 |
0 |
0 |
0.000 |
6 |
19 |
|
F |
37 |
13 |
8082 |
◊ |
A |
-x+2,y-1/2,-z+3/2 |
3_746 |
34 |
12 |
8116 |
300.7 |
-2.0 |
0.611 |
2 |
6 |
0 |
0.000 |
7 |
20 |
|
H |
32 |
8 |
7960 |
◊ |
C |
x,y,z |
1_555 |
32 |
8 |
8012 |
282.8 |
-3.2 |
0.455 |
2 |
3 |
0 |
0.000 |
21 |
|
I |
32 |
8 |
8129 |
◊ |
B |
x,y,z |
1_555 |
34 |
8 |
7914 |
282.3 |
-3.4 |
0.448 |
2 |
2 |
0 |
0.000 |
22 |
|
J |
33 |
7 |
7939 |
◊ |
A |
x,y,z |
1_555 |
31 |
7 |
8116 |
276.1 |
-4.2 |
0.344 |
1 |
1 |
0 |
0.000 |
23 |
|
F |
33 |
7 |
8082 |
◊ |
E |
x,y,z |
1_555 |
32 |
7 |
8170 |
270.4 |
-5.4 |
0.228 |
0 |
0 |
0 |
0.000 |
24 |
|
G |
36 |
8 |
8120 |
◊ |
D |
x,y,z |
1_555 |
31 |
7 |
7991 |
267.0 |
-4.0 |
0.321 |
1 |
2 |
0 |
0.000 |
Average: |
275.7 |
-4.0 |
0.359 |
1 |
2 |
0 |
0.000 |
8 |
25 |
|
[PO4]C:205 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
27 |
12 |
8012 |
113.2 |
-7.7 |
0.651 |
1 |
0 |
0 |
0.034 |
9 |
26 |
|
[PO4]B:203 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
22 |
11 |
7914 |
110.8 |
-7.8 |
0.633 |
2 |
0 |
0 |
0.022 |
10 |
27 |
|
[PO4]G:213 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
27 |
12 |
8120 |
110.3 |
-7.4 |
0.664 |
2 |
0 |
0 |
0.029 |
11 |
28 |
|
[PO4]D:207 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
23 |
12 |
7991 |
109.9 |
-7.5 |
0.639 |
2 |
0 |
0 |
0.080 |
12 |
29 |
|
[PO4]A:201 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
25 |
12 |
8116 |
109.2 |
-7.5 |
0.640 |
2 |
0 |
0 |
0.025 |
13 |
30 |
|
[PO4]E:209 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
20 |
11 |
8170 |
109.1 |
-7.6 |
0.606 |
2 |
0 |
0 |
0.016 |
14 |
31 |
|
[PO4]F:211 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
23 |
11 |
8082 |
107.6 |
-7.4 |
0.658 |
2 |
0 |
0 |
0.061 |
15 |
32 |
|
[PO4]H:215 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
23 |
11 |
7960 |
107.1 |
-7.3 |
0.642 |
1 |
0 |
0 |
0.017 |
16 |
33 |
|
[PO4]I:217 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
24 |
11 |
8129 |
106.5 |
-7.1 |
0.655 |
2 |
0 |
0 |
0.077 |
17 |
34 |
|
[PO4]J:219 |
5 |
1 |
187 |
f |
J |
x,y,z |
1_555 |
23 |
11 |
7939 |
106.4 |
-7.6 |
0.638 |
1 |
0 |
0 |
0.016 |
18 |
35 |
|
[SO4]I:221 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
16 |
7 |
8129 |
91.0 |
-13.3 |
0.835 |
0 |
0 |
0 |
0.127 |
19 |
36 |
|
[PO4]E:222 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
16 |
7 |
8170 |
89.6 |
-6.1 |
0.734 |
1 |
0 |
0 |
0.013 |
20 |
37 |
|
[SO4]D:211 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
7991 |
85.9 |
-10.2 |
0.940 |
2 |
0 |
0 |
0.106 |
21 |
38 |
|
[PO4]G:214 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
11 |
3 |
8120 |
81.1 |
-5.5 |
0.568 |
1 |
0 |
0 |
0.021 |
22 |
39 |
|
[PO4]A:221 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
8116 |
80.9 |
-5.4 |
0.687 |
0 |
0 |
0 |
0.016 |
23 |
40 |
|
[PO4]C:206 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
11 |
3 |
8012 |
79.4 |
-5.4 |
0.621 |
2 |
0 |
0 |
0.026 |
24 |
41 |
|
[PO4]H:223 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
15 |
4 |
7960 |
79.1 |
-5.3 |
0.620 |
0 |
0 |
0 |
0.011 |
25 |
42 |
|
[SO4]B:206 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
7914 |
78.8 |
-10.1 |
0.812 |
2 |
0 |
0 |
0.028 |
26 |
43 |
|
[PO4]H:216 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
11 |
3 |
7960 |
77.7 |
-5.3 |
0.556 |
1 |
0 |
0 |
0.012 |
27 |
44 |
|
[SO4]H:225 |
5 |
1 |
187 |
f |
H |
x,y,z |
1_555 |
12 |
4 |
7960 |
76.9 |
-10.5 |
0.797 |
3 |
0 |
0 |
0.026 |
28 |
45 |
|
[PO4]J:220 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
7939 |
76.8 |
-5.3 |
0.529 |
1 |
0 |
0 |
0.012 |
46 |
|
[PO4]D:210 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
10 |
3 |
8170 |
75.2 |
-5.2 |
0.569 |
1 |
0 |
0 |
0.012 |
Average: |
76.0 |
-5.3 |
0.549 |
1 |
0 |
0 |
0.012 |
29 |
47 |
|
[PO4]B:204 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
7914 |
76.1 |
-5.1 |
0.602 |
1 |
0 |
0 |
0.014 |
30 |
48 |
|
[PO4]E:202 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
8116 |
75.5 |
-5.3 |
0.607 |
1 |
0 |
0 |
0.017 |
31 |
49 |
|
[PO4]F:212 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
10 |
3 |
8082 |
73.8 |
-4.8 |
0.593 |
1 |
0 |
0 |
0.039 |
32 |
50 |
|
[PO4]I:218 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
10 |
3 |
8129 |
70.7 |
-4.8 |
0.594 |
0 |
0 |
0 |
0.046 |
33 |
51 |
|
[SO4]D:213 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
16 |
5 |
7991 |
69.4 |
-10.2 |
0.707 |
0 |
0 |
0 |
0.097 |
34 |
52 |
|
[PO4]C:208 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
11 |
3 |
7991 |
69.2 |
-4.6 |
0.639 |
1 |
0 |
0 |
0.048 |
35 |
53 |
|
[SO4]E:223 |
4 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
7 |
3 |
8170 |
68.1 |
-8.6 |
0.899 |
3 |
0 |
0 |
0.019 |
36 |
54 |
|
[PO4]J:224 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
12 |
3 |
7939 |
66.7 |
-4.5 |
0.654 |
0 |
0 |
0 |
0.009 |
37 |
55 |
|
[SO4]C:209 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
8012 |
64.4 |
-8.2 |
0.912 |
3 |
0 |
0 |
0.040 |
38 |
56 |
|
[SO4]E:224 |
4 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
14 |
6 |
8170 |
64.2 |
-7.8 |
0.877 |
2 |
0 |
0 |
0.017 |
39 |
57 |
|
[SO4]J:225 |
4 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
7939 |
64.1 |
-8.0 |
0.913 |
2 |
0 |
0 |
0.018 |
40 |
58 |
|
C |
9 |
4 |
8012 |
◊ |
D |
x-1/2,-y+5/2,-z+2 |
4_477 |
8 |
3 |
7991 |
62.0 |
-0.5 |
0.568 |
0 |
0 |
0 |
0.000 |
41 |
59 |
|
[SO4]H:224 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
10 |
3 |
7960 |
61.5 |
-7.7 |
0.851 |
3 |
0 |
0 |
0.020 |
42 |
60 |
|
[NA]J:305 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
9 |
5 |
7939 |
61.0 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.018 |
43 |
61 |
|
[SO4]I:219 |
4 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
8129 |
60.4 |
-7.6 |
0.889 |
3 |
0 |
0 |
0.086 |
44 |
62 |
|
[SO4]D:212 |
4 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
7991 |
59.9 |
-7.4 |
0.860 |
3 |
0 |
0 |
0.083 |
45 |
63 |
|
[SO4]B:205 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
7914 |
59.9 |
-7.5 |
0.880 |
2 |
0 |
0 |
0.021 |
46 |
64 |
|
[SO4]I:220 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
9 |
4 |
8129 |
59.3 |
-7.5 |
0.830 |
1 |
0 |
0 |
0.076 |
47 |
65 |
|
[SO4]G:215 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
9 |
3 |
8120 |
58.7 |
-6.9 |
0.879 |
2 |
0 |
0 |
0.027 |
48 |
66 |
|
[NA]A:301 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8116 |
56.4 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.065 |
67 |
|
[NA]F:303 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
11 |
5 |
7939 |
56.2 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.065 |
68 |
|
[NA]A:300 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
8170 |
53.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.065 |
69 |
|
[NA]D:302 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
7991 |
52.3 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.065 |
70 |
|
[NA]G:304 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
8120 |
51.6 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.065 |
Average: |
53.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.065 |
49 |
71 |
|
[NA]B:306 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
7914 |
49.6 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.016 |
50 |
72 |
|
[PO4]C:208 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
8012 |
49.1 |
-2.8 |
0.790 |
1 |
0 |
0 |
0.000 |
51 |
73 |
|
[PO4]E:202 |
4 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
8170 |
48.4 |
-2.2 |
0.897 |
1 |
0 |
0 |
0.000 |
52 |
74 |
|
[PO4]G:214 |
4 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
8082 |
47.8 |
-2.4 |
0.883 |
1 |
0 |
0 |
0.000 |
53 |
75 |
|
[SO4]I:220 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
6 |
3 |
7939 |
47.2 |
-5.8 |
0.853 |
2 |
0 |
0 |
0.000 |
54 |
76 |
|
[PO4]D:210 |
3 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
7991 |
46.4 |
-2.0 |
0.890 |
2 |
0 |
0 |
0.000 |
77 |
|
[PO4]J:220 |
3 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
8129 |
44.0 |
-2.0 |
0.873 |
2 |
0 |
0 |
0.000 |
Average: |
45.2 |
-2.0 |
0.881 |
2 |
0 |
0 |
0.000 |
55 |
78 |
|
[PO4]J:224 |
4 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
8129 |
44.7 |
-1.9 |
0.898 |
0 |
0 |
0 |
0.000 |
56 |
79 |
|
[NA]G:304 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
7960 |
44.0 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.000 |
80 |
|
[NA]D:302 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
8170 |
42.3 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.000 |
81 |
|
[NA]A:300 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
8116 |
40.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.000 |
82 |
|
[NA]F:303 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
7 |
4 |
8082 |
40.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.000 |
83 |
|
[NA]A:301 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
7914 |
40.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
41.5 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.000 |
57 |
84 |
|
[PO4]H:216 |
3 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
8120 |
43.2 |
-1.9 |
0.884 |
2 |
0 |
0 |
0.000 |
58 |
85 |
|
[PO4]I:218 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
7960 |
42.8 |
-1.5 |
0.949 |
2 |
0 |
0 |
0.000 |
59 |
86 |
|
I |
5 |
1 |
8129 |
◊ |
[SO4]D:212 |
-x+3/2,-y+2,z-1/2 |
2_674 |
4 |
1 |
187 |
41.6 |
-4.3 |
0.940 |
1 |
0 |
0 |
0.046 |
60 |
87 |
|
[PO4]C:206 |
3 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
7914 |
41.1 |
-1.2 |
0.916 |
1 |
0 |
0 |
0.000 |
61 |
88 |
|
[PO4]B:204 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
8116 |
40.3 |
-1.6 |
0.940 |
1 |
0 |
0 |
0.000 |
62 |
89 |
|
[PO4]F:212 |
4 |
1 |
187 |
◊ |
J |
x,y,z |
1_555 |
5 |
2 |
7939 |
39.7 |
-2.1 |
0.872 |
1 |
0 |
0 |
0.000 |
63 |
90 |
|
[NA]J:305 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
4 |
3 |
8082 |
35.1 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
91 |
|
[PO4]H:223 |
3 |
1 |
186 |
f |
[PO4]H:216 |
x,y,z |
1_555 |
4 |
1 |
186 |
34.6 |
-3.3 |
0.982 |
0 |
0 |
0 |
0.007 |
65 |
92 |
|
[PO4]H:223 |
3 |
1 |
186 |
f |
[PO4]H:215 |
x,y,z |
1_555 |
3 |
1 |
185 |
33.9 |
-3.3 |
0.943 |
0 |
0 |
0 |
0.007 |
66 |
93 |
|
[PO4]J:224 |
4 |
1 |
186 |
f |
[PO4]J:220 |
x,y,z |
1_555 |
4 |
1 |
186 |
33.9 |
-3.1 |
0.973 |
0 |
0 |
0 |
0.006 |
67 |
94 |
|
[PO4]E:202 |
3 |
1 |
186 |
f |
[PO4]A:221 |
x,y,z |
1_555 |
3 |
1 |
186 |
31.3 |
-3.1 |
0.943 |
0 |
0 |
0 |
0.009 |
68 |
95 |
|
[SO4]H:225 |
3 |
1 |
187 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
8129 |
31.1 |
-4.4 |
0.803 |
0 |
0 |
0 |
0.000 |
69 |
96 |
|
[PO4]A:221 |
3 |
1 |
186 |
f |
[PO4]A:201 |
x,y,z |
1_555 |
4 |
1 |
188 |
30.6 |
-3.0 |
0.982 |
0 |
0 |
0 |
0.009 |
70 |
97 |
|
[PO4]E:222 |
3 |
1 |
187 |
f |
[PO4]D:210 |
x,y,z |
1_555 |
3 |
1 |
187 |
30.4 |
-3.0 |
0.992 |
0 |
0 |
0 |
0.006 |
71 |
98 |
|
[SO4]I:220 |
3 |
1 |
185 |
◊ |
[SO4]H:225 |
x,y,z |
1_555 |
3 |
1 |
187 |
30.3 |
-6.9 |
0.992 |
0 |
0 |
0 |
0.000 |
72 |
99 |
|
[PO4]J:224 |
4 |
1 |
186 |
f |
[PO4]J:219 |
x,y,z |
1_555 |
3 |
1 |
187 |
28.2 |
-2.8 |
0.946 |
0 |
0 |
0 |
0.006 |
73 |
100 |
|
[PO4]A:221 |
3 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
2 |
2 |
8170 |
28.0 |
-1.9 |
0.398 |
0 |
0 |
0 |
0.000 |
74 |
101 |
|
[PO4]H:223 |
1 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
8120 |
26.1 |
-1.3 |
0.800 |
1 |
0 |
0 |
0.000 |
75 |
102 |
|
[PO4]E:222 |
3 |
1 |
187 |
f |
[PO4]E:209 |
x,y,z |
1_555 |
3 |
1 |
186 |
21.4 |
-2.1 |
0.992 |
0 |
0 |
0 |
0.004 |
76 |
103 |
|
[PO4]I:218 |
4 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
8012 |
19.5 |
-0.6 |
0.894 |
0 |
0 |
0 |
0.000 |
77 |
104 |
|
[PO4]E:222 |
3 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
7991 |
17.9 |
-1.1 |
0.759 |
0 |
0 |
0 |
0.000 |
78 |
105 |
|
[NA]B:306 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
8116 |
14.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
79 |
106 |
|
C |
2 |
2 |
8012 |
◊ |
E |
x-1/2,-y+5/2,-z+2 |
4_477 |
2 |
2 |
8170 |
11.7 |
0.3 |
0.793 |
0 |
0 |
0 |
0.000 |
80 |
107 |
|
[PO4]J:220 |
1 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7914 |
11.5 |
-0.4 |
0.838 |
0 |
0 |
0 |
0.000 |
108 |
|
[PO4]D:210 |
1 |
1 |
187 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8120 |
8.4 |
-0.6 |
0.650 |
0 |
0 |
0 |
0.000 |
Average: |
10.0 |
-0.5 |
0.744 |
0 |
0 |
0 |
0.000 |
81 |
109 |
|
F |
3 |
2 |
8082 |
◊ |
E |
-x+2,y-1/2,-z+3/2 |
3_746 |
3 |
1 |
8170 |
11.0 |
0.2 |
0.741 |
0 |
0 |
0 |
0.000 |
110 |
|
J |
2 |
1 |
7939 |
◊ |
A |
-x+2,y-1/2,-z+3/2 |
3_746 |
2 |
1 |
8116 |
4.6 |
0.0 |
0.690 |
0 |
0 |
0 |
0.000 |
Average: |
7.8 |
0.1 |
0.716 |
0 |
0 |
0 |
0.000 |
82 |
111 |
|
[SO4]H:225 |
1 |
1 |
187 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
8120 |
9.9 |
-1.2 |
0.769 |
0 |
0 |
0 |
0.000 |
83 |
112 |
|
J |
2 |
1 |
7939 |
◊ |
[SO4]D:212 |
-x+3/2,-y+2,z-1/2 |
2_674 |
1 |
1 |
187 |
8.5 |
-0.9 |
0.784 |
0 |
0 |
0 |
0.000 |
84 |
113 |
|
[SO4]E:224 |
1 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
8116 |
6.9 |
-0.9 |
0.657 |
0 |
0 |
0 |
0.000 |
85 |
114 |
|
[PO4]C:208 |
2 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
7960 |
6.8 |
-0.3 |
0.905 |
0 |
0 |
0 |
0.000 |
86 |
115 |
|
[PO4]B:204 |
1 |
1 |
188 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
7939 |
4.7 |
-0.2 |
0.816 |
0 |
0 |
0 |
0.000 |
87 |
116 |
|
I |
1 |
1 |
8129 |
◊ |
C |
-x+3/2,-y+2,z-1/2 |
2_674 |
1 |
1 |
8012 |
4.2 |
0.1 |
0.577 |
0 |
0 |
0 |
0.000 |
88 |
117 |
|
[SO4]I:220 |
1 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
7960 |
3.3 |
-0.3 |
0.886 |
0 |
0 |
0 |
0.000 |
89 |
118 |
|
[PO4]G:214 |
1 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
8170 |
3.1 |
-0.1 |
0.787 |
0 |
0 |
0 |
0.000 |
90 |
119 |
|
[NA]A:300 |
1 |
1 |
125 |
◊ |
[PO4]A:201 |
x,y,z |
1_555 |
1 |
1 |
188 |
2.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
91 |
120 |
|
[PO4]C:206 |
1 |
1 |
187 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
8129 |
2.1 |
-0.1 |
0.787 |
0 |
0 |
0 |
0.000 |
92 |
121 |
|
[SO4]B:206 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
8012 |
2.1 |
-0.3 |
0.695 |
0 |
0 |
0 |
0.000 |
93 |
122 |
|
[PO4]H:216 |
2 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
7991 |
2.0 |
-0.1 |
0.765 |
0 |
0 |
0 |
0.000 |
94 |
123 |
|
J |
1 |
1 |
7939 |
◊ |
[SO4]E:224 |
-x+2,y-1/2,-z+3/2 |
3_746 |
2 |
1 |
187 |
1.2 |
-0.1 |
0.857 |
0 |
0 |
0 |
0.000 |
95 |
124 |
|
[PO4]E:202 |
1 |
1 |
186 |
f |
[PO4]A:201 |
x,y,z |
1_555 |
1 |
1 |
188 |
0.4 |
-0.0 |
0.800 |
0 |
0 |
0 |
0.000 |
96 |
125 |
|
[NA]F:303 |
1 |
1 |
125 |
◊ |
[PO4]F:211 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
97 |
126 |
|
[PO4]C:206 |
1 |
1 |
187 |
f |
[PO4]C:205 |
x,y,z |
1_555 |
1 |
1 |
187 |
0.2 |
-0.0 |
0.800 |
0 |
0 |
0 |
0.000 |
|