| ## |
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 |
|
N |
190 |
49 |
25031 |
◊ |
M |
x,y,z |
1_555 |
191 |
43 |
9814 |
1911.2 |
-20.4 |
0.065 |
23 |
11 |
0 |
0.453 |
2 |
|
D |
188 |
47 |
25040 |
◊ |
C |
x,y,z |
1_555 |
194 |
43 |
9776 |
1870.4 |
-20.3 |
0.065 |
22 |
10 |
0 |
0.453 |
3 |
|
P |
184 |
49 |
25019 |
◊ |
O |
x,y,z |
1_555 |
189 |
42 |
9857 |
1864.2 |
-19.7 |
0.072 |
21 |
11 |
0 |
0.453 |
4 |
|
L |
183 |
49 |
25033 |
◊ |
K |
x,y,z |
1_555 |
190 |
41 |
9785 |
1854.7 |
-19.7 |
0.069 |
22 |
11 |
0 |
0.453 |
5 |
|
F |
184 |
50 |
25026 |
◊ |
E |
x,y,z |
1_555 |
196 |
42 |
9805 |
1852.3 |
-19.6 |
0.075 |
21 |
11 |
0 |
0.453 |
6 |
|
H |
184 |
46 |
24957 |
◊ |
G |
x,y,z |
1_555 |
184 |
40 |
9852 |
1849.4 |
-17.7 |
0.136 |
20 |
8 |
0 |
0.453 |
7 |
|
B |
183 |
48 |
25034 |
◊ |
A |
x,y,z |
1_555 |
191 |
41 |
9776 |
1835.0 |
-18.8 |
0.088 |
21 |
11 |
0 |
0.453 |
| Average: |
1862.5 |
-19.4 |
0.081 |
21 |
10 |
0 |
0.453 |
| 2 |
8 |
|
J |
184 |
48 |
25024 |
◊ |
I |
x,y,z |
1_555 |
194 |
42 |
9754 |
1848.7 |
-19.3 |
0.078 |
22 |
10 |
0 |
0.429 |
| 3 |
9 |
|
Q |
68 |
12 |
1771 |
◊ |
B |
x,y,z |
1_555 |
100 |
30 |
25034 |
830.8 |
-1.5 |
0.401 |
7 |
9 |
0 |
0.000 |
10 |
|
U |
66 |
12 |
1768 |
◊ |
J |
x,y,z |
1_555 |
100 |
30 |
25024 |
822.5 |
-1.5 |
0.402 |
6 |
8 |
0 |
0.000 |
11 |
|
X |
67 |
12 |
1763 |
◊ |
P |
x,y,z |
1_555 |
96 |
29 |
25019 |
820.7 |
-1.6 |
0.388 |
7 |
6 |
0 |
0.000 |
12 |
|
S |
66 |
12 |
1763 |
◊ |
F |
x,y,z |
1_555 |
99 |
29 |
25026 |
818.0 |
-1.1 |
0.419 |
7 |
10 |
0 |
0.000 |
13 |
|
V |
69 |
12 |
1770 |
◊ |
L |
x,y,z |
1_555 |
100 |
28 |
25033 |
817.1 |
-1.3 |
0.408 |
7 |
8 |
0 |
0.000 |
14 |
|
R |
65 |
12 |
1770 |
◊ |
D |
x,y,z |
1_555 |
97 |
28 |
25040 |
816.5 |
-1.5 |
0.404 |
7 |
7 |
0 |
0.000 |
15 |
|
W |
63 |
12 |
1759 |
◊ |
N |
x,y,z |
1_555 |
99 |
29 |
25031 |
805.6 |
-1.5 |
0.400 |
6 |
7 |
0 |
0.000 |
| Average: |
818.7 |
-1.4 |
0.403 |
7 |
8 |
0 |
0.000 |
| 4 |
16 |
|
N |
76 |
25 |
25031 |
◊ |
D |
x,y,z |
1_555 |
75 |
25 |
25040 |
680.7 |
-5.7 |
0.217 |
2 |
0 |
0 |
0.000 |
17 |
|
F |
70 |
24 |
25026 |
◊ |
B |
x,y,z |
1_555 |
73 |
24 |
25034 |
668.6 |
-5.7 |
0.206 |
4 |
0 |
0 |
0.000 |
18 |
|
P |
71 |
24 |
25019 |
◊ |
L |
x,y,z |
1_555 |
72 |
25 |
25033 |
660.3 |
-5.5 |
0.218 |
2 |
0 |
0 |
0.000 |
19 |
|
J |
74 |
26 |
25024 |
◊ |
H |
x,y,z |
1_555 |
72 |
26 |
24957 |
659.9 |
-4.8 |
0.264 |
7 |
0 |
0 |
0.000 |
| Average: |
667.4 |
-5.4 |
0.226 |
4 |
0 |
0 |
0.000 |
| 5 |
20 |
|
D |
63 |
19 |
25040 |
◊ |
G |
x,y,z |
1_555 |
60 |
19 |
9852 |
623.6 |
-1.2 |
0.499 |
9 |
3 |
0 |
0.000 |
21 |
|
L |
55 |
16 |
25033 |
◊ |
E |
x,y,z |
1_555 |
60 |
18 |
9805 |
603.9 |
-0.7 |
0.528 |
8 |
5 |
0 |
0.000 |
22 |
|
B |
52 |
15 |
25034 |
◊ |
O |
x,y,z |
1_555 |
60 |
19 |
9857 |
580.5 |
-0.9 |
0.526 |
8 |
3 |
0 |
0.000 |
23 |
|
J |
53 |
15 |
25024 |
◊ |
M |
x,y,z |
1_555 |
54 |
17 |
9814 |
556.9 |
-1.0 |
0.511 |
6 |
3 |
0 |
0.000 |
| Average: |
591.2 |
-0.9 |
0.516 |
8 |
4 |
0 |
0.000 |
| 6 |
24 |
|
L |
60 |
19 |
25033 |
◊ |
F |
x,y,z |
1_555 |
60 |
22 |
25026 |
593.4 |
7.1 |
0.928 |
7 |
5 |
0 |
0.000 |
25 |
|
N |
58 |
20 |
25031 |
◊ |
J |
x,y,z |
1_555 |
53 |
16 |
25024 |
562.1 |
7.4 |
0.940 |
7 |
5 |
0 |
0.000 |
26 |
|
H |
63 |
24 |
24957 |
◊ |
D |
x,y,z |
1_555 |
58 |
17 |
25040 |
559.5 |
5.5 |
0.896 |
6 |
6 |
0 |
0.000 |
27 |
|
P |
49 |
20 |
25019 |
◊ |
B |
x,y,z |
1_555 |
49 |
14 |
25034 |
489.3 |
6.1 |
0.917 |
6 |
5 |
0 |
0.000 |
| Average: |
551.1 |
6.5 |
0.920 |
7 |
5 |
0 |
0.000 |
| 7 |
28 |
|
H |
60 |
16 |
24957 |
◊ |
B |
x-1,y,z-1 |
1_454 |
63 |
20 |
25034 |
563.7 |
-3.9 |
0.286 |
2 |
0 |
0 |
0.000 |
| 8 |
29 |
|
I |
62 |
18 |
9754 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
19 |
25040 |
500.0 |
-0.5 |
0.647 |
3 |
2 |
0 |
0.000 |
| 9 |
30 |
|
P |
47 |
16 |
25019 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
47 |
14 |
25040 |
455.0 |
0.4 |
0.541 |
4 |
1 |
0 |
0.000 |
| 10 |
31 |
|
[OGK]H:1100 |
22 |
1 |
526 |
f |
H |
x,y,z |
1_555 |
52 |
17 |
24957 |
368.7 |
-4.7 |
0.474 |
8 |
0 |
0 |
0.122 |
32 |
|
[OGK]N:1100 |
22 |
1 |
523 |
f |
N |
x,y,z |
1_555 |
56 |
18 |
25031 |
358.9 |
-3.4 |
0.544 |
5 |
0 |
0 |
0.122 |
33 |
|
[OGK]P:1100 |
23 |
1 |
523 |
f |
P |
x,y,z |
1_555 |
54 |
19 |
25019 |
358.5 |
-4.0 |
0.502 |
8 |
0 |
0 |
0.122 |
34 |
|
[OGK]L:1100 |
23 |
1 |
524 |
f |
L |
x,y,z |
1_555 |
55 |
19 |
25033 |
357.9 |
-3.6 |
0.538 |
8 |
0 |
0 |
0.122 |
35 |
|
[OGK]D:1100 |
23 |
1 |
521 |
f |
D |
x,y,z |
1_555 |
53 |
19 |
25040 |
355.7 |
-3.2 |
0.555 |
5 |
0 |
0 |
0.122 |
36 |
|
[OGK]F:1100 |
22 |
1 |
520 |
f |
F |
x,y,z |
1_555 |
53 |
19 |
25026 |
353.7 |
-3.8 |
0.513 |
7 |
0 |
0 |
0.122 |
37 |
|
[OGK]J:1100 |
22 |
1 |
522 |
f |
J |
x,y,z |
1_555 |
53 |
19 |
25024 |
353.5 |
-3.9 |
0.515 |
7 |
0 |
0 |
0.122 |
38 |
|
[OGK]B:1100 |
22 |
1 |
517 |
f |
B |
x,y,z |
1_555 |
53 |
18 |
25034 |
352.2 |
-3.8 |
0.498 |
7 |
0 |
0 |
0.122 |
| Average: |
357.4 |
-3.8 |
0.517 |
7 |
0 |
0 |
0.122 |
| 11 |
39 |
|
J |
32 |
12 |
25024 |
◊ |
F |
-x-1,y-1/2,-z |
2_445 |
37 |
12 |
25026 |
314.6 |
2.5 |
0.790 |
3 |
0 |
0 |
0.000 |
| 12 |
40 |
|
K |
33 |
10 |
9785 |
◊ |
C |
x,y,z |
1_555 |
33 |
11 |
9776 |
305.0 |
-2.3 |
0.484 |
3 |
0 |
0 |
0.000 |
41 |
|
I |
15 |
6 |
9754 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
9776 |
80.0 |
0.2 |
0.690 |
0 |
0 |
0 |
0.000 |
| Average: |
192.5 |
-1.0 |
0.587 |
2 |
0 |
0 |
0.000 |
| 13 |
42 |
|
E |
45 |
13 |
9805 |
◊ |
B |
x-1,y,z |
1_455 |
34 |
12 |
25034 |
273.5 |
-1.7 |
0.504 |
0 |
0 |
0 |
0.000 |
| 14 |
43 |
|
J |
30 |
11 |
25024 |
◊ |
K |
x,y,z |
1_555 |
23 |
6 |
9785 |
218.7 |
-1.7 |
0.431 |
2 |
1 |
0 |
0.000 |
44 |
|
D |
30 |
11 |
25040 |
◊ |
A |
x,y,z |
1_555 |
24 |
6 |
9776 |
213.9 |
-1.7 |
0.437 |
3 |
1 |
0 |
0.000 |
45 |
|
L |
29 |
10 |
25033 |
◊ |
I |
x,y,z |
1_555 |
21 |
6 |
9754 |
205.4 |
-1.7 |
0.419 |
2 |
1 |
0 |
0.000 |
46 |
|
B |
27 |
10 |
25034 |
◊ |
C |
x,y,z |
1_555 |
20 |
5 |
9776 |
197.4 |
-1.8 |
0.394 |
2 |
1 |
0 |
0.000 |
| Average: |
208.8 |
-1.7 |
0.420 |
2 |
1 |
0 |
0.000 |
| 15 |
47 |
|
H |
22 |
7 |
24957 |
◊ |
N |
x-1,y,z |
1_455 |
27 |
9 |
25031 |
203.2 |
-3.1 |
0.115 |
0 |
0 |
0 |
0.000 |
| 16 |
48 |
|
L |
28 |
8 |
25033 |
◊ |
A |
x-1,y,z |
1_455 |
27 |
8 |
9776 |
201.4 |
1.7 |
0.781 |
5 |
2 |
0 |
0.000 |
| 17 |
49 |
|
H |
18 |
9 |
24957 |
◊ |
E |
x,y,z-1 |
1_554 |
15 |
5 |
9805 |
153.7 |
-0.7 |
0.475 |
1 |
0 |
0 |
0.000 |
| 18 |
50 |
|
G |
11 |
4 |
9852 |
◊ |
F |
x,y,z-1 |
1_554 |
22 |
7 |
25026 |
148.5 |
0.1 |
0.555 |
3 |
0 |
0 |
0.000 |
| 19 |
51 |
|
M |
23 |
7 |
9814 |
◊ |
O |
x,y,z-1 |
1_554 |
14 |
4 |
9857 |
138.6 |
-1.3 |
0.507 |
0 |
0 |
0 |
0.000 |
| 20 |
52 |
|
N |
14 |
4 |
25031 |
◊ |
I |
x,y,z |
1_555 |
19 |
5 |
9754 |
137.3 |
0.0 |
0.635 |
2 |
1 |
0 |
0.000 |
| 21 |
53 |
|
M |
11 |
5 |
9814 |
◊ |
P |
x,y,z-1 |
1_554 |
18 |
6 |
25019 |
126.2 |
1.0 |
0.701 |
2 |
0 |
0 |
0.000 |
| 22 |
54 |
|
P |
18 |
6 |
25019 |
◊ |
A |
x,y,z |
1_555 |
20 |
4 |
9776 |
124.2 |
0.4 |
0.648 |
0 |
0 |
0 |
0.000 |
55 |
|
F |
16 |
6 |
25026 |
◊ |
K |
x,y,z |
1_555 |
18 |
5 |
9785 |
115.8 |
0.4 |
0.609 |
0 |
1 |
0 |
0.000 |
56 |
|
H |
11 |
3 |
24957 |
◊ |
C |
x,y,z |
1_555 |
16 |
3 |
9776 |
83.1 |
-0.2 |
0.554 |
0 |
2 |
0 |
0.000 |
| Average: |
107.7 |
0.2 |
0.604 |
0 |
1 |
0 |
0.000 |
| 23 |
57 |
|
[PO4]L:1103 |
5 |
1 |
196 |
f |
L |
x,y,z |
1_555 |
16 |
8 |
25033 |
122.6 |
-5.5 |
0.824 |
4 |
0 |
0 |
0.103 |
| 24 |
58 |
|
[PO4]N:1103 |
5 |
1 |
194 |
f |
N |
x,y,z |
1_555 |
16 |
8 |
25031 |
121.6 |
-5.5 |
0.824 |
6 |
0 |
0 |
0.118 |
59 |
|
[PO4]B:1103 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
25034 |
119.3 |
-5.6 |
0.817 |
6 |
0 |
0 |
0.118 |
60 |
|
[PO4]F:1103 |
5 |
1 |
195 |
f |
F |
x,y,z |
1_555 |
16 |
7 |
25026 |
118.4 |
-5.4 |
0.823 |
6 |
0 |
0 |
0.118 |
| Average: |
119.8 |
-5.5 |
0.821 |
6 |
0 |
0 |
0.118 |
| 25 |
61 |
|
L |
13 |
3 |
25033 |
◊ |
G |
-x-1,y-1/2,-z |
2_445 |
18 |
6 |
9852 |
118.9 |
0.8 |
0.738 |
0 |
4 |
0 |
0.000 |
| 26 |
62 |
|
[PO4]D:1103 |
5 |
1 |
193 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
25040 |
118.8 |
-5.7 |
0.816 |
6 |
0 |
0 |
0.120 |
| 27 |
63 |
|
[PO4]J:1103 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
14 |
7 |
25024 |
118.4 |
-5.7 |
0.819 |
6 |
0 |
0 |
0.118 |
| 28 |
64 |
|
J |
12 |
4 |
25024 |
◊ |
N |
x-1,y,z |
1_455 |
18 |
5 |
25031 |
117.5 |
-0.1 |
0.427 |
0 |
0 |
0 |
0.000 |
| 29 |
65 |
|
[PO4]P:1103 |
5 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
17 |
8 |
25019 |
117.4 |
-5.5 |
0.814 |
8 |
0 |
0 |
0.125 |
| 30 |
66 |
|
[PO4]H:1103 |
5 |
1 |
194 |
f |
H |
x,y,z |
1_555 |
13 |
6 |
24957 |
103.4 |
-5.4 |
0.903 |
3 |
0 |
0 |
0.100 |
| 31 |
67 |
|
[PO4]P:1104 |
5 |
1 |
195 |
f |
P |
x,y,z |
1_555 |
16 |
8 |
25019 |
102.7 |
-6.4 |
0.676 |
3 |
0 |
0 |
0.106 |
68 |
|
[PO4]J:1104 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
15 |
8 |
25024 |
98.4 |
-6.2 |
0.697 |
3 |
0 |
0 |
0.106 |
| Average: |
100.6 |
-6.3 |
0.686 |
3 |
0 |
0 |
0.106 |
| 32 |
69 |
|
[PO4]F:1104 |
5 |
1 |
195 |
f |
F |
x,y,z |
1_555 |
14 |
7 |
25026 |
100.8 |
-6.2 |
0.678 |
3 |
0 |
0 |
0.107 |
| 33 |
70 |
|
N |
8 |
4 |
25031 |
◊ |
P |
x,y,z-1 |
1_554 |
11 |
5 |
25019 |
100.1 |
-2.1 |
0.145 |
0 |
0 |
0 |
0.000 |
| 34 |
71 |
|
G |
10 |
4 |
9852 |
◊ |
E |
x,y,z-1 |
1_554 |
20 |
6 |
9805 |
100.0 |
-0.7 |
0.546 |
0 |
0 |
0 |
0.000 |
| 35 |
72 |
|
[PO4]N:1104 |
5 |
1 |
195 |
f |
N |
x,y,z |
1_555 |
14 |
7 |
25031 |
98.2 |
-6.3 |
0.685 |
3 |
0 |
0 |
0.108 |
73 |
|
[PO4]L:1104 |
5 |
1 |
195 |
f |
L |
x,y,z |
1_555 |
13 |
7 |
25033 |
95.6 |
-6.1 |
0.706 |
3 |
0 |
0 |
0.108 |
| Average: |
96.9 |
-6.2 |
0.696 |
3 |
0 |
0 |
0.108 |
| 36 |
74 |
|
[PO4]N:1101 |
5 |
1 |
195 |
f |
N |
x,y,z |
1_555 |
15 |
10 |
25031 |
97.5 |
-4.4 |
0.785 |
5 |
0 |
0 |
0.093 |
| 37 |
75 |
|
[PO4]B:1104 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
25034 |
97.1 |
-5.5 |
0.822 |
3 |
0 |
0 |
0.104 |
76 |
|
[PO4]D:1104 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
25040 |
95.3 |
-6.0 |
0.708 |
3 |
0 |
0 |
0.104 |
| Average: |
96.2 |
-5.7 |
0.765 |
3 |
0 |
0 |
0.104 |
| 38 |
77 |
|
[PO4]H:1101 |
5 |
1 |
196 |
f |
H |
x,y,z |
1_555 |
12 |
8 |
24957 |
96.7 |
-4.2 |
0.869 |
4 |
0 |
0 |
0.089 |
| 39 |
78 |
|
[PO4]H:1104 |
5 |
1 |
195 |
f |
H |
x,y,z |
1_555 |
16 |
8 |
24957 |
96.2 |
-6.5 |
0.584 |
1 |
0 |
0 |
0.103 |
| 40 |
79 |
|
[PO4]J:1101 |
5 |
1 |
195 |
f |
J |
x,y,z |
1_555 |
16 |
9 |
25024 |
95.8 |
-4.3 |
0.774 |
5 |
0 |
0 |
0.091 |
80 |
|
[PO4]F:1101 |
5 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
14 |
9 |
25026 |
93.3 |
-4.2 |
0.787 |
5 |
0 |
0 |
0.091 |
81 |
|
[PO4]P:1101 |
5 |
1 |
195 |
f |
P |
x,y,z |
1_555 |
14 |
9 |
25019 |
92.6 |
-4.1 |
0.799 |
4 |
0 |
0 |
0.091 |
| Average: |
93.9 |
-4.2 |
0.787 |
5 |
0 |
0 |
0.091 |
| 41 |
82 |
|
[PO4]D:1101 |
5 |
1 |
196 |
f |
D |
x,y,z |
1_555 |
14 |
9 |
25040 |
93.8 |
-3.7 |
0.804 |
5 |
0 |
0 |
0.085 |
| 42 |
83 |
|
[PO4]L:1101 |
5 |
1 |
194 |
f |
L |
x,y,z |
1_555 |
17 |
11 |
25033 |
93.6 |
-4.0 |
0.791 |
5 |
0 |
0 |
0.088 |
| 43 |
84 |
|
[PO4]B:1101 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
15 |
9 |
25034 |
92.4 |
-4.1 |
0.789 |
5 |
0 |
0 |
0.091 |
| 44 |
85 |
|
K |
8 |
4 |
9785 |
◊ |
I |
x,y,z |
1_555 |
8 |
4 |
9754 |
91.9 |
2.5 |
0.936 |
4 |
8 |
0 |
0.000 |
86 |
|
C |
8 |
4 |
9776 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
9776 |
91.6 |
2.3 |
0.925 |
4 |
8 |
0 |
0.000 |
| Average: |
91.8 |
2.4 |
0.930 |
4 |
8 |
0 |
0.000 |
| 45 |
87 |
|
D |
6 |
3 |
25040 |
◊ |
F |
x,y,z-1 |
1_554 |
8 |
2 |
25026 |
86.4 |
0.3 |
0.338 |
1 |
0 |
0 |
0.000 |
| 46 |
88 |
|
N |
8 |
3 |
25031 |
◊ |
F |
x,y,z-1 |
1_554 |
9 |
2 |
25026 |
78.6 |
-0.9 |
0.340 |
0 |
0 |
0 |
0.000 |
| 47 |
89 |
|
N |
13 |
6 |
25031 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
25034 |
77.9 |
-1.7 |
0.035 |
1 |
0 |
0 |
0.000 |
90 |
|
L |
5 |
2 |
25033 |
◊ |
H |
x,y,z |
1_555 |
8 |
6 |
24957 |
71.9 |
-0.9 |
0.059 |
1 |
0 |
0 |
0.000 |
91 |
|
P |
4 |
2 |
25019 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
25024 |
13.9 |
-0.4 |
0.146 |
0 |
0 |
0 |
0.000 |
| Average: |
54.6 |
-1.0 |
0.080 |
1 |
0 |
0 |
0.000 |
| 48 |
92 |
|
[PO4]N:1102 |
5 |
1 |
194 |
f |
N |
x,y,z |
1_555 |
13 |
7 |
25031 |
72.1 |
-3.5 |
0.863 |
2 |
0 |
0 |
0.065 |
93 |
|
[PO4]D:1102 |
5 |
1 |
195 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
25040 |
71.3 |
-3.2 |
0.857 |
3 |
0 |
0 |
0.065 |
94 |
|
[PO4]P:1102 |
4 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
13 |
6 |
25019 |
70.3 |
-3.5 |
0.875 |
2 |
0 |
0 |
0.065 |
95 |
|
[PO4]B:1102 |
4 |
1 |
195 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
25034 |
68.1 |
-3.2 |
0.841 |
3 |
0 |
0 |
0.065 |
96 |
|
[PO4]J:1102 |
5 |
1 |
195 |
f |
J |
x,y,z |
1_555 |
14 |
7 |
25024 |
66.7 |
-3.0 |
0.866 |
3 |
0 |
0 |
0.065 |
97 |
|
[PO4]F:1102 |
5 |
1 |
196 |
f |
F |
x,y,z |
1_555 |
14 |
7 |
25026 |
65.6 |
-3.0 |
0.881 |
3 |
0 |
0 |
0.065 |
| Average: |
69.0 |
-3.2 |
0.864 |
3 |
0 |
0 |
0.065 |
| 49 |
98 |
|
[PO4]H:1102 |
5 |
1 |
197 |
f |
H |
x,y,z |
1_555 |
14 |
6 |
24957 |
71.4 |
-3.8 |
0.787 |
2 |
0 |
0 |
0.069 |
| 50 |
99 |
|
N |
8 |
3 |
25031 |
◊ |
B |
x,y,z-1 |
1_554 |
12 |
5 |
25034 |
70.4 |
0.8 |
0.561 |
0 |
0 |
0 |
0.000 |
| 51 |
100 |
|
N |
11 |
3 |
25031 |
◊ |
O |
x,y,z-1 |
1_554 |
5 |
2 |
9857 |
65.8 |
-0.4 |
0.520 |
0 |
0 |
0 |
0.000 |
| 52 |
101 |
|
[PO4]L:1102 |
5 |
1 |
195 |
f |
L |
x,y,z |
1_555 |
14 |
7 |
25033 |
64.4 |
-3.0 |
0.883 |
3 |
0 |
0 |
0.062 |
| 53 |
102 |
|
H |
5 |
3 |
24957 |
◊ |
F |
x,y,z-1 |
1_554 |
8 |
4 |
25026 |
64.2 |
-1.2 |
0.088 |
0 |
0 |
0 |
0.000 |
| 54 |
103 |
|
[OGK]J:1100 |
8 |
1 |
522 |
◊ |
U |
x,y,z |
1_555 |
5 |
2 |
1768 |
43.7 |
-0.1 |
0.685 |
1 |
0 |
0 |
0.000 |
104 |
|
[OGK]P:1100 |
9 |
1 |
523 |
◊ |
X |
x,y,z |
1_555 |
4 |
2 |
1763 |
41.3 |
-0.0 |
0.717 |
0 |
0 |
0 |
0.000 |
105 |
|
[OGK]D:1100 |
7 |
1 |
521 |
◊ |
R |
x,y,z |
1_555 |
3 |
2 |
1770 |
40.6 |
-0.3 |
0.679 |
0 |
0 |
0 |
0.000 |
106 |
|
[OGK]F:1100 |
8 |
1 |
520 |
◊ |
S |
x,y,z |
1_555 |
4 |
2 |
1763 |
39.1 |
-0.1 |
0.695 |
0 |
0 |
0 |
0.000 |
107 |
|
[OGK]N:1100 |
6 |
1 |
523 |
◊ |
W |
x,y,z |
1_555 |
3 |
2 |
1759 |
38.3 |
-0.3 |
0.681 |
0 |
0 |
0 |
0.000 |
108 |
|
[OGK]B:1100 |
6 |
1 |
517 |
◊ |
Q |
x,y,z |
1_555 |
3 |
2 |
1771 |
37.6 |
-0.1 |
0.690 |
0 |
0 |
0 |
0.000 |
109 |
|
[OGK]L:1100 |
8 |
1 |
524 |
◊ |
V |
x,y,z |
1_555 |
3 |
2 |
1770 |
36.9 |
-0.1 |
0.720 |
0 |
0 |
0 |
0.000 |
| Average: |
39.6 |
-0.1 |
0.695 |
0 |
0 |
0 |
0.000 |
| 55 |
110 |
|
[PO4]H:1103 |
3 |
1 |
194 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
4 |
1 |
196 |
39.3 |
-3.6 |
0.934 |
0 |
0 |
0 |
0.054 |
| 56 |
111 |
|
[PO4]H:1102 |
4 |
1 |
197 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
4 |
1 |
196 |
35.5 |
-3.3 |
0.973 |
0 |
0 |
0 |
0.049 |
| 57 |
112 |
|
M |
2 |
1 |
9814 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
5 |
1 |
25034 |
35.3 |
0.4 |
0.636 |
0 |
2 |
0 |
0.000 |
| 58 |
113 |
|
[PO4]F:1103 |
4 |
1 |
195 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
34.3 |
-3.3 |
0.973 |
0 |
0 |
0 |
0.047 |
114 |
|
[PO4]B:1103 |
3 |
1 |
194 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
32.5 |
-3.1 |
0.934 |
0 |
0 |
0 |
0.047 |
| Average: |
33.4 |
-3.2 |
0.953 |
0 |
0 |
0 |
0.047 |
| 59 |
115 |
|
[PO4]N:1103 |
4 |
1 |
194 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
33.0 |
-3.2 |
0.973 |
0 |
0 |
0 |
0.045 |
| 60 |
116 |
|
[PO4]D:1103 |
3 |
1 |
193 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
4 |
1 |
196 |
32.8 |
-3.1 |
0.934 |
0 |
0 |
0 |
0.044 |
| 61 |
117 |
|
[PO4]P:1103 |
4 |
1 |
194 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
32.6 |
-3.1 |
0.973 |
0 |
0 |
0 |
0.043 |
| 62 |
118 |
|
[PO4]L:1103 |
4 |
1 |
196 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
31.1 |
-2.9 |
0.982 |
0 |
0 |
0 |
0.042 |
| 63 |
119 |
|
[PO4]L:1102 |
3 |
1 |
195 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
30.6 |
-3.0 |
0.982 |
0 |
0 |
0 |
0.043 |
| 64 |
120 |
|
[PO4]J:1103 |
3 |
1 |
194 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
30.5 |
-2.9 |
0.934 |
0 |
0 |
0 |
0.041 |
| 65 |
121 |
|
[PO4]J:1102 |
3 |
1 |
195 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
30.2 |
-2.9 |
0.982 |
0 |
0 |
0 |
0.041 |
122 |
|
[PO4]F:1102 |
3 |
1 |
196 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
29.9 |
-2.8 |
0.982 |
0 |
0 |
0 |
0.041 |
| Average: |
30.0 |
-2.9 |
0.982 |
0 |
0 |
0 |
0.041 |
| 66 |
123 |
|
[PO4]F:1102 |
3 |
1 |
196 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
1763 |
29.6 |
-1.3 |
0.877 |
1 |
0 |
0 |
0.000 |
124 |
|
[PO4]D:1102 |
1 |
1 |
195 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
1770 |
27.9 |
-1.4 |
0.809 |
1 |
0 |
0 |
0.000 |
125 |
|
[PO4]B:1102 |
1 |
1 |
195 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
1771 |
27.8 |
-1.4 |
0.812 |
1 |
0 |
0 |
0.000 |
126 |
|
[PO4]J:1102 |
1 |
1 |
195 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
1768 |
27.5 |
-1.4 |
0.811 |
1 |
0 |
0 |
0.000 |
127 |
|
[PO4]N:1102 |
1 |
1 |
194 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
1759 |
27.0 |
-1.3 |
0.808 |
1 |
0 |
0 |
0.000 |
128 |
|
[PO4]P:1102 |
2 |
1 |
194 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
1763 |
25.0 |
-1.1 |
0.886 |
1 |
0 |
0 |
0.000 |
| Average: |
27.5 |
-1.3 |
0.834 |
1 |
0 |
0 |
0.000 |
| 67 |
129 |
|
[PO4]D:1102 |
3 |
1 |
195 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
3 |
1 |
196 |
29.0 |
-2.9 |
0.943 |
0 |
0 |
0 |
0.041 |
| 68 |
130 |
|
[PO4]P:1102 |
4 |
1 |
194 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
28.8 |
-2.8 |
0.973 |
0 |
0 |
0 |
0.039 |
131 |
|
[PO4]N:1102 |
3 |
1 |
194 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
26.8 |
-2.6 |
0.982 |
0 |
0 |
0 |
0.039 |
| Average: |
27.8 |
-2.7 |
0.978 |
0 |
0 |
0 |
0.039 |
| 69 |
132 |
|
[PO4]B:1102 |
3 |
1 |
195 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
28.2 |
-2.8 |
0.931 |
0 |
0 |
0 |
0.040 |
| 70 |
133 |
|
[PO4]L:1102 |
1 |
1 |
195 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
1770 |
25.8 |
-1.2 |
0.811 |
1 |
0 |
0 |
0.000 |
| 71 |
134 |
|
[PO4]J:1101 |
3 |
1 |
195 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
1768 |
22.4 |
-0.6 |
0.915 |
1 |
0 |
0 |
0.000 |
| 72 |
135 |
|
[PO4]D:1101 |
3 |
1 |
196 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
1770 |
21.4 |
-0.6 |
0.916 |
0 |
0 |
0 |
0.000 |
| 73 |
136 |
|
[PO4]P:1101 |
3 |
1 |
195 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
1763 |
21.3 |
-0.6 |
0.914 |
1 |
0 |
0 |
0.000 |
137 |
|
[PO4]N:1101 |
3 |
1 |
195 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
1759 |
17.0 |
-0.5 |
0.894 |
0 |
0 |
0 |
0.000 |
| Average: |
19.2 |
-0.5 |
0.904 |
1 |
0 |
0 |
0.000 |
| 74 |
138 |
|
[PO4]B:1101 |
3 |
1 |
194 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
1771 |
20.7 |
-0.6 |
0.907 |
1 |
0 |
0 |
0.000 |
139 |
|
[PO4]F:1101 |
3 |
1 |
194 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
1763 |
19.9 |
-0.6 |
0.888 |
1 |
0 |
0 |
0.000 |
| Average: |
20.3 |
-0.6 |
0.897 |
1 |
0 |
0 |
0.000 |
| 75 |
140 |
|
[PO4]L:1101 |
3 |
1 |
194 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
1770 |
20.3 |
-0.7 |
0.898 |
1 |
0 |
0 |
0.000 |
| 76 |
141 |
|
A |
3 |
1 |
9776 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
4 |
1 |
25040 |
19.3 |
0.5 |
0.766 |
0 |
0 |
0 |
0.000 |
| 77 |
142 |
|
J |
4 |
3 |
25024 |
◊ |
P |
x,y,z-1 |
1_554 |
3 |
3 |
25019 |
17.6 |
-0.1 |
0.531 |
0 |
0 |
0 |
0.000 |
| 78 |
143 |
|
[PO4]D:1101 |
1 |
1 |
196 |
f |
[OGK]D:1100 |
x,y,z |
1_555 |
4 |
1 |
521 |
16.9 |
-0.6 |
0.784 |
0 |
0 |
0 |
0.009 |
144 |
|
[PO4]J:1101 |
1 |
1 |
195 |
f |
[OGK]J:1100 |
x,y,z |
1_555 |
4 |
1 |
522 |
15.6 |
-0.6 |
0.794 |
0 |
0 |
0 |
0.009 |
| Average: |
16.2 |
-0.6 |
0.789 |
0 |
0 |
0 |
0.009 |
| 79 |
145 |
|
[PO4]L:1101 |
3 |
1 |
194 |
f |
[OGK]L:1100 |
x,y,z |
1_555 |
4 |
1 |
524 |
16.0 |
-0.5 |
0.876 |
0 |
0 |
0 |
0.008 |
| 80 |
146 |
|
[PO4]B:1101 |
1 |
1 |
194 |
f |
[OGK]B:1100 |
x,y,z |
1_555 |
4 |
1 |
517 |
15.2 |
-0.6 |
0.784 |
0 |
0 |
0 |
0.008 |
147 |
|
[PO4]F:1101 |
1 |
1 |
194 |
f |
[OGK]F:1100 |
x,y,z |
1_555 |
4 |
1 |
520 |
14.8 |
-0.5 |
0.784 |
0 |
0 |
0 |
0.008 |
| Average: |
15.0 |
-0.5 |
0.784 |
0 |
0 |
0 |
0.008 |
| 81 |
148 |
|
F |
4 |
2 |
25026 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
25040 |
14.6 |
-0.4 |
0.134 |
0 |
0 |
0 |
0.000 |
| 82 |
149 |
|
[PO4]P:1101 |
1 |
1 |
195 |
f |
[OGK]P:1100 |
x,y,z |
1_555 |
3 |
1 |
523 |
13.9 |
-0.5 |
0.786 |
0 |
0 |
0 |
0.007 |
| 83 |
150 |
|
[PO4]N:1101 |
1 |
1 |
195 |
f |
[OGK]N:1100 |
x,y,z |
1_555 |
1 |
1 |
523 |
13.2 |
-0.5 |
0.786 |
0 |
0 |
0 |
0.006 |
| 84 |
151 |
|
[PO4]H:1101 |
3 |
1 |
196 |
f |
[OGK]H:1100 |
x,y,z |
1_555 |
3 |
1 |
526 |
9.5 |
-0.2 |
0.858 |
0 |
0 |
0 |
0.004 |
| 85 |
152 |
|
N |
2 |
2 |
25031 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
9776 |
9.0 |
0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
| 86 |
153 |
|
[PO4]P:1103 |
2 |
1 |
194 |
f |
[PO4]P:1102 |
x,y,z |
1_555 |
2 |
1 |
194 |
7.8 |
-0.8 |
0.960 |
0 |
0 |
0 |
0.012 |
| 87 |
154 |
|
[PO4]B:1103 |
2 |
1 |
194 |
f |
[PO4]B:1102 |
x,y,z |
1_555 |
2 |
1 |
195 |
6.9 |
-0.7 |
0.960 |
0 |
0 |
0 |
0.011 |
155 |
|
[PO4]F:1103 |
2 |
1 |
195 |
f |
[PO4]F:1102 |
x,y,z |
1_555 |
1 |
1 |
196 |
5.3 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.011 |
| Average: |
6.1 |
-0.7 |
0.918 |
0 |
0 |
0 |
0.011 |
| 88 |
156 |
|
[PO4]J:1103 |
1 |
1 |
194 |
f |
[PO4]J:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
4.8 |
-0.5 |
0.800 |
0 |
0 |
0 |
0.007 |
| 89 |
157 |
|
H |
1 |
1 |
24957 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
9785 |
4.8 |
0.1 |
0.788 |
0 |
0 |
0 |
0.000 |
| 90 |
158 |
|
[PO4]L:1103 |
2 |
1 |
196 |
f |
[PO4]L:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
4.1 |
-0.4 |
0.876 |
0 |
0 |
0 |
0.006 |
| 91 |
159 |
|
[PO4]D:1103 |
1 |
1 |
193 |
f |
[PO4]D:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
3.6 |
-0.4 |
0.800 |
0 |
0 |
0 |
0.006 |
| 92 |
160 |
|
L |
1 |
1 |
25033 |
◊ |
N |
x-1,y,z |
1_455 |
1 |
1 |
25031 |
3.1 |
0.0 |
0.535 |
0 |
0 |
0 |
0.000 |
| 93 |
161 |
|
[PO4]N:1103 |
1 |
1 |
194 |
f |
[PO4]N:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
2.8 |
-0.3 |
0.800 |
0 |
0 |
0 |
0.004 |
| 94 |
162 |
|
P |
1 |
1 |
25019 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
9754 |
2.4 |
-0.0 |
0.540 |
0 |
0 |
0 |
0.000 |
|