## |
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 |
189 |
47 |
25225 |
◊ |
M |
x,y,z |
1_555 |
203 |
42 |
9942 |
1919.6 |
-22.0 |
0.044 |
23 |
10 |
0 |
0.462 |
2 |
|
P |
184 |
46 |
25220 |
◊ |
O |
x,y,z |
1_555 |
195 |
41 |
9916 |
1879.1 |
-19.6 |
0.078 |
21 |
10 |
0 |
0.462 |
3 |
|
D |
184 |
48 |
25265 |
◊ |
C |
x,y,z |
1_555 |
193 |
41 |
9878 |
1868.9 |
-19.6 |
0.075 |
22 |
11 |
0 |
0.462 |
4 |
|
L |
182 |
47 |
25261 |
◊ |
K |
x,y,z |
1_555 |
196 |
41 |
9857 |
1868.7 |
-19.6 |
0.075 |
22 |
10 |
0 |
0.462 |
5 |
|
J |
183 |
46 |
25236 |
◊ |
I |
x,y,z |
1_555 |
196 |
41 |
9838 |
1859.6 |
-20.9 |
0.049 |
21 |
10 |
0 |
0.462 |
6 |
|
F |
184 |
47 |
25224 |
◊ |
E |
x,y,z |
1_555 |
195 |
42 |
9886 |
1858.3 |
-19.5 |
0.078 |
21 |
10 |
0 |
0.462 |
7 |
|
H |
182 |
47 |
25126 |
◊ |
G |
x,y,z |
1_555 |
181 |
40 |
9944 |
1848.5 |
-21.4 |
0.063 |
23 |
8 |
0 |
0.462 |
8 |
|
B |
185 |
48 |
25245 |
◊ |
A |
x,y,z |
1_555 |
194 |
41 |
9841 |
1846.6 |
-19.2 |
0.083 |
21 |
10 |
0 |
0.462 |
Average: |
1868.7 |
-20.2 |
0.068 |
22 |
10 |
0 |
0.462 |
2 |
9 |
|
Q |
92 |
17 |
2384 |
◊ |
B |
x,y,z |
1_555 |
154 |
43 |
25245 |
1199.6 |
-2.8 |
0.486 |
10 |
7 |
0 |
0.100 |
10 |
|
X |
89 |
17 |
2387 |
◊ |
P |
x,y,z |
1_555 |
146 |
41 |
25220 |
1197.7 |
-1.9 |
0.523 |
9 |
7 |
0 |
0.100 |
11 |
|
U |
92 |
17 |
2379 |
◊ |
J |
x,y,z |
1_555 |
151 |
42 |
25236 |
1196.1 |
-1.9 |
0.533 |
10 |
7 |
0 |
0.100 |
12 |
|
V |
91 |
17 |
2379 |
◊ |
L |
x,y,z |
1_555 |
151 |
41 |
25261 |
1194.1 |
-1.6 |
0.541 |
12 |
7 |
0 |
0.100 |
13 |
|
S |
89 |
17 |
2376 |
◊ |
F |
x,y,z |
1_555 |
153 |
43 |
25224 |
1191.5 |
-1.9 |
0.531 |
10 |
7 |
0 |
0.100 |
14 |
|
R |
92 |
17 |
2379 |
◊ |
D |
x,y,z |
1_555 |
152 |
43 |
25265 |
1191.2 |
-1.8 |
0.539 |
11 |
7 |
0 |
0.100 |
15 |
|
W |
92 |
17 |
2381 |
◊ |
N |
x,y,z |
1_555 |
148 |
41 |
25225 |
1190.6 |
-1.6 |
0.537 |
11 |
6 |
0 |
0.100 |
Average: |
1194.4 |
-1.9 |
0.527 |
10 |
7 |
0 |
0.100 |
3 |
16 |
|
N |
76 |
27 |
25225 |
◊ |
D |
x,y,z |
1_555 |
78 |
27 |
25265 |
703.6 |
-5.1 |
0.250 |
5 |
0 |
0 |
0.000 |
17 |
|
P |
78 |
27 |
25220 |
◊ |
L |
x,y,z |
1_555 |
78 |
28 |
25261 |
670.7 |
-5.1 |
0.252 |
4 |
0 |
0 |
0.000 |
18 |
|
F |
79 |
27 |
25224 |
◊ |
B |
x,y,z |
1_555 |
78 |
28 |
25245 |
669.7 |
-5.7 |
0.223 |
4 |
0 |
0 |
0.000 |
19 |
|
J |
75 |
26 |
25236 |
◊ |
H |
x,y,z |
1_555 |
79 |
27 |
25126 |
659.6 |
-4.5 |
0.300 |
6 |
0 |
0 |
0.000 |
Average: |
675.9 |
-5.1 |
0.256 |
5 |
0 |
0 |
0.000 |
4 |
20 |
|
L |
62 |
17 |
25261 |
◊ |
E |
x,y,z |
1_555 |
64 |
20 |
9886 |
648.0 |
-1.5 |
0.455 |
11 |
4 |
0 |
0.000 |
21 |
|
D |
62 |
17 |
25265 |
◊ |
G |
x,y,z |
1_555 |
62 |
19 |
9944 |
639.3 |
-1.6 |
0.420 |
9 |
2 |
0 |
0.000 |
22 |
|
B |
57 |
15 |
25245 |
◊ |
O |
x,y,z |
1_555 |
60 |
19 |
9916 |
613.6 |
-1.4 |
0.467 |
7 |
3 |
0 |
0.000 |
23 |
|
J |
55 |
14 |
25236 |
◊ |
M |
x,y,z |
1_555 |
57 |
16 |
9942 |
574.4 |
-1.7 |
0.446 |
7 |
3 |
0 |
0.000 |
Average: |
618.8 |
-1.5 |
0.447 |
9 |
3 |
0 |
0.000 |
5 |
24 |
|
L |
62 |
20 |
25261 |
◊ |
F |
x,y,z |
1_555 |
63 |
23 |
25224 |
631.7 |
7.4 |
0.933 |
6 |
5 |
0 |
0.000 |
25 |
|
N |
59 |
20 |
25225 |
◊ |
J |
x,y,z |
1_555 |
52 |
16 |
25236 |
550.7 |
8.1 |
0.950 |
8 |
5 |
0 |
0.000 |
26 |
|
H |
62 |
22 |
25126 |
◊ |
D |
x,y,z |
1_555 |
55 |
17 |
25265 |
530.3 |
6.8 |
0.937 |
6 |
6 |
0 |
0.000 |
27 |
|
P |
54 |
20 |
25220 |
◊ |
B |
x,y,z |
1_555 |
50 |
15 |
25245 |
524.0 |
7.2 |
0.941 |
7 |
5 |
0 |
0.000 |
Average: |
559.2 |
7.4 |
0.940 |
7 |
5 |
0 |
0.000 |
6 |
28 |
|
H |
56 |
16 |
25126 |
◊ |
B |
x-1,y,z-1 |
1_454 |
59 |
17 |
25245 |
500.3 |
-4.4 |
0.248 |
3 |
0 |
0 |
0.000 |
7 |
29 |
|
I |
64 |
17 |
9838 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
18 |
25265 |
482.9 |
-1.1 |
0.616 |
4 |
3 |
0 |
0.000 |
8 |
30 |
|
[OGK]H:4100 |
23 |
1 |
528 |
f |
H |
x,y,z |
1_555 |
55 |
18 |
25126 |
377.0 |
-5.1 |
0.455 |
5 |
0 |
0 |
0.110 |
31 |
|
[OGK]P:8100 |
23 |
1 |
524 |
f |
P |
x,y,z |
1_555 |
53 |
18 |
25220 |
333.1 |
-4.6 |
0.422 |
7 |
0 |
0 |
0.110 |
32 |
|
[OGK]J:5100 |
22 |
1 |
521 |
f |
J |
x,y,z |
1_555 |
55 |
19 |
25236 |
332.6 |
-4.7 |
0.428 |
7 |
0 |
0 |
0.110 |
33 |
|
[OGK]D:2100 |
23 |
1 |
518 |
f |
D |
x,y,z |
1_555 |
56 |
19 |
25265 |
331.9 |
-4.3 |
0.454 |
6 |
0 |
0 |
0.110 |
34 |
|
[OGK]F:3100 |
22 |
1 |
523 |
f |
F |
x,y,z |
1_555 |
57 |
19 |
25224 |
331.2 |
-4.3 |
0.460 |
7 |
0 |
0 |
0.110 |
35 |
|
[OGK]N:7100 |
23 |
1 |
522 |
f |
N |
x,y,z |
1_555 |
58 |
19 |
25225 |
331.1 |
-4.4 |
0.471 |
6 |
0 |
0 |
0.110 |
36 |
|
[OGK]B:1100 |
23 |
1 |
522 |
f |
B |
x,y,z |
1_555 |
55 |
19 |
25245 |
330.0 |
-4.5 |
0.433 |
7 |
0 |
0 |
0.110 |
37 |
|
[OGK]L:6100 |
22 |
1 |
524 |
f |
L |
x,y,z |
1_555 |
55 |
18 |
25261 |
330.0 |
-4.6 |
0.436 |
7 |
0 |
0 |
0.110 |
Average: |
337.1 |
-4.6 |
0.445 |
7 |
0 |
0 |
0.110 |
9 |
38 |
|
P |
45 |
16 |
25220 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
41 |
13 |
25265 |
372.3 |
0.7 |
0.574 |
3 |
0 |
0 |
0.000 |
10 |
39 |
|
J |
33 |
10 |
25236 |
◊ |
F |
-x-1,y-1/2,-z |
2_445 |
35 |
13 |
25224 |
311.9 |
1.7 |
0.723 |
3 |
0 |
0 |
0.000 |
11 |
40 |
|
K |
29 |
10 |
9857 |
◊ |
C |
x,y,z |
1_555 |
26 |
9 |
9878 |
301.7 |
-2.6 |
0.411 |
4 |
0 |
0 |
0.000 |
12 |
41 |
|
J |
32 |
11 |
25236 |
◊ |
K |
x,y,z |
1_555 |
26 |
7 |
9857 |
223.4 |
-2.2 |
0.391 |
2 |
1 |
0 |
0.000 |
42 |
|
L |
30 |
10 |
25261 |
◊ |
I |
x,y,z |
1_555 |
21 |
5 |
9838 |
212.4 |
-2.0 |
0.387 |
2 |
1 |
0 |
0.000 |
43 |
|
D |
27 |
10 |
25265 |
◊ |
A |
x,y,z |
1_555 |
22 |
6 |
9841 |
210.9 |
-2.0 |
0.383 |
2 |
1 |
0 |
0.000 |
44 |
|
B |
28 |
10 |
25245 |
◊ |
C |
x,y,z |
1_555 |
20 |
6 |
9878 |
204.0 |
-2.0 |
0.372 |
2 |
1 |
0 |
0.000 |
Average: |
212.7 |
-2.0 |
0.383 |
2 |
1 |
0 |
0.000 |
13 |
45 |
|
L |
27 |
8 |
25261 |
◊ |
A |
x-1,y,z |
1_455 |
23 |
6 |
9841 |
166.6 |
1.2 |
0.739 |
2 |
1 |
0 |
0.000 |
14 |
46 |
|
N |
18 |
5 |
25225 |
◊ |
I |
x,y,z |
1_555 |
21 |
5 |
9838 |
161.4 |
0.1 |
0.649 |
2 |
2 |
0 |
0.000 |
47 |
|
F |
14 |
5 |
25224 |
◊ |
K |
x,y,z |
1_555 |
20 |
5 |
9857 |
129.7 |
0.3 |
0.534 |
1 |
2 |
0 |
0.000 |
48 |
|
P |
17 |
5 |
25220 |
◊ |
A |
x,y,z |
1_555 |
17 |
4 |
9841 |
127.7 |
0.2 |
0.536 |
0 |
1 |
0 |
0.000 |
49 |
|
H |
13 |
5 |
25126 |
◊ |
C |
x,y,z |
1_555 |
18 |
4 |
9878 |
117.5 |
-0.1 |
0.610 |
0 |
3 |
0 |
0.000 |
Average: |
134.1 |
0.1 |
0.582 |
1 |
2 |
0 |
0.000 |
15 |
50 |
|
E |
25 |
9 |
9886 |
◊ |
B |
x-1,y,z |
1_455 |
17 |
7 |
25245 |
152.3 |
-1.5 |
0.435 |
0 |
0 |
0 |
0.000 |
16 |
51 |
|
G |
11 |
4 |
9944 |
◊ |
F |
x,y,z-1 |
1_554 |
20 |
6 |
25224 |
145.5 |
0.3 |
0.559 |
1 |
0 |
0 |
0.000 |
52 |
|
N |
18 |
4 |
25225 |
◊ |
O |
x,y,z-1 |
1_554 |
6 |
2 |
9916 |
92.2 |
0.4 |
0.637 |
0 |
0 |
0 |
0.000 |
Average: |
118.9 |
0.4 |
0.598 |
1 |
0 |
0 |
0.000 |
17 |
53 |
|
H |
10 |
4 |
25126 |
◊ |
N |
x-1,y,z |
1_455 |
21 |
10 |
25225 |
136.1 |
-2.3 |
0.117 |
0 |
1 |
0 |
0.000 |
18 |
54 |
|
H |
19 |
7 |
25126 |
◊ |
E |
x,y,z-1 |
1_554 |
11 |
4 |
9886 |
131.8 |
-0.6 |
0.511 |
0 |
0 |
0 |
0.000 |
55 |
|
M |
13 |
4 |
9942 |
◊ |
P |
x,y,z-1 |
1_554 |
17 |
6 |
25220 |
125.5 |
0.9 |
0.678 |
1 |
0 |
0 |
0.000 |
Average: |
128.7 |
0.2 |
0.594 |
1 |
0 |
0 |
0.000 |
19 |
56 |
|
J |
12 |
4 |
25236 |
◊ |
N |
x-1,y,z |
1_455 |
18 |
6 |
25225 |
129.9 |
-0.7 |
0.295 |
0 |
0 |
0 |
0.000 |
20 |
57 |
|
G |
12 |
4 |
9944 |
◊ |
E |
x,y,z-1 |
1_554 |
22 |
7 |
9886 |
117.5 |
-0.5 |
0.608 |
0 |
0 |
0 |
0.000 |
58 |
|
M |
12 |
4 |
9942 |
◊ |
O |
x,y,z-1 |
1_554 |
9 |
3 |
9916 |
98.8 |
-1.0 |
0.455 |
0 |
0 |
0 |
0.000 |
Average: |
108.1 |
-0.7 |
0.532 |
0 |
0 |
0 |
0.000 |
21 |
59 |
|
[PO4]L:1103 |
5 |
1 |
193 |
f |
L |
x,y,z |
1_555 |
15 |
8 |
25261 |
112.3 |
-5.6 |
0.805 |
4 |
0 |
0 |
0.107 |
60 |
|
[PO4]D:1103 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
25265 |
111.9 |
-5.6 |
0.803 |
4 |
0 |
0 |
0.107 |
61 |
|
[PO4]P:1103 |
5 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
15 |
8 |
25220 |
111.7 |
-5.8 |
0.800 |
4 |
0 |
0 |
0.107 |
62 |
|
[PO4]F:1103 |
5 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
14 |
8 |
25224 |
111.5 |
-5.6 |
0.807 |
4 |
0 |
0 |
0.107 |
63 |
|
[PO4]N:1103 |
5 |
1 |
193 |
f |
N |
x,y,z |
1_555 |
15 |
8 |
25225 |
110.7 |
-5.6 |
0.802 |
4 |
0 |
0 |
0.107 |
64 |
|
[PO4]B:1103 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
25245 |
110.6 |
-5.8 |
0.799 |
4 |
0 |
0 |
0.107 |
65 |
|
[PO4]J:1103 |
5 |
1 |
193 |
f |
J |
x,y,z |
1_555 |
15 |
8 |
25236 |
110.2 |
-5.7 |
0.797 |
4 |
0 |
0 |
0.107 |
Average: |
111.3 |
-5.7 |
0.802 |
4 |
0 |
0 |
0.107 |
22 |
66 |
|
L |
10 |
3 |
25261 |
◊ |
G |
-x-1,y-1/2,-z |
2_445 |
17 |
4 |
9944 |
106.4 |
0.7 |
0.718 |
1 |
4 |
0 |
0.000 |
23 |
67 |
|
[PO4]H:1103 |
5 |
1 |
195 |
f |
H |
x,y,z |
1_555 |
14 |
5 |
25126 |
100.1 |
-5.0 |
0.890 |
5 |
0 |
0 |
0.100 |
24 |
68 |
|
[PO4]H:1104 |
5 |
1 |
196 |
f |
H |
x,y,z |
1_555 |
15 |
7 |
25126 |
98.7 |
-6.0 |
0.668 |
1 |
0 |
0 |
0.089 |
25 |
69 |
|
[PO4]H:1101 |
5 |
1 |
195 |
f |
H |
x,y,z |
1_555 |
13 |
7 |
25126 |
96.8 |
-3.9 |
0.907 |
3 |
0 |
0 |
0.073 |
26 |
70 |
|
C |
8 |
4 |
9878 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
9841 |
95.8 |
2.3 |
0.926 |
3 |
6 |
0 |
0.000 |
71 |
|
K |
8 |
4 |
9857 |
◊ |
I |
x,y,z |
1_555 |
8 |
4 |
9838 |
94.1 |
2.6 |
0.941 |
3 |
6 |
0 |
0.000 |
Average: |
94.9 |
2.4 |
0.934 |
3 |
6 |
0 |
0.000 |
27 |
72 |
|
[PO4]N:1104 |
5 |
1 |
195 |
f |
N |
x,y,z |
1_555 |
15 |
7 |
25225 |
95.6 |
-6.3 |
0.648 |
2 |
0 |
0 |
0.109 |
73 |
|
[PO4]D:1104 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
25265 |
95.4 |
-6.2 |
0.650 |
3 |
0 |
0 |
0.109 |
74 |
|
[PO4]B:1104 |
5 |
1 |
193 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
25245 |
95.2 |
-6.3 |
0.631 |
3 |
0 |
0 |
0.109 |
75 |
|
[PO4]F:1104 |
5 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
15 |
7 |
25224 |
95.2 |
-6.2 |
0.661 |
3 |
0 |
0 |
0.109 |
76 |
|
[PO4]J:1104 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
15 |
7 |
25236 |
95.0 |
-6.2 |
0.650 |
3 |
0 |
0 |
0.109 |
77 |
|
[PO4]L:1104 |
5 |
1 |
195 |
f |
L |
x,y,z |
1_555 |
15 |
7 |
25261 |
94.9 |
-6.3 |
0.645 |
3 |
0 |
0 |
0.109 |
78 |
|
[PO4]P:1104 |
5 |
1 |
193 |
f |
P |
x,y,z |
1_555 |
15 |
7 |
25220 |
93.8 |
-6.2 |
0.648 |
3 |
0 |
0 |
0.109 |
Average: |
95.0 |
-6.2 |
0.648 |
3 |
0 |
0 |
0.109 |
28 |
79 |
|
[PO4]L:1101 |
5 |
1 |
195 |
f |
L |
x,y,z |
1_555 |
18 |
10 |
25261 |
92.9 |
-3.8 |
0.904 |
5 |
0 |
0 |
0.085 |
80 |
|
[PO4]N:1101 |
5 |
1 |
196 |
f |
N |
x,y,z |
1_555 |
17 |
11 |
25225 |
92.5 |
-3.8 |
0.904 |
5 |
0 |
0 |
0.085 |
81 |
|
[PO4]D:1101 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
18 |
11 |
25265 |
92.2 |
-3.7 |
0.903 |
5 |
0 |
0 |
0.085 |
82 |
|
[PO4]B:1101 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
19 |
11 |
25245 |
91.8 |
-3.8 |
0.902 |
5 |
0 |
0 |
0.085 |
83 |
|
[PO4]J:1101 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
18 |
11 |
25236 |
91.8 |
-3.7 |
0.904 |
5 |
0 |
0 |
0.085 |
84 |
|
[PO4]F:1101 |
5 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
18 |
11 |
25224 |
91.0 |
-3.7 |
0.900 |
4 |
0 |
0 |
0.085 |
85 |
|
[PO4]P:1101 |
5 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
18 |
11 |
25220 |
90.8 |
-3.7 |
0.899 |
4 |
0 |
0 |
0.085 |
Average: |
91.9 |
-3.8 |
0.902 |
5 |
0 |
0 |
0.085 |
29 |
86 |
|
[OGK]F:3100 |
11 |
1 |
523 |
◊ |
S |
x,y,z |
1_555 |
9 |
4 |
2376 |
77.7 |
-1.3 |
0.572 |
1 |
0 |
0 |
0.022 |
87 |
|
[OGK]L:6100 |
11 |
1 |
524 |
◊ |
V |
x,y,z |
1_555 |
9 |
4 |
2379 |
77.7 |
-1.3 |
0.576 |
1 |
0 |
0 |
0.022 |
88 |
|
[OGK]J:5100 |
12 |
1 |
521 |
◊ |
U |
x,y,z |
1_555 |
9 |
4 |
2379 |
77.6 |
-1.2 |
0.603 |
1 |
0 |
0 |
0.022 |
89 |
|
[OGK]B:1100 |
11 |
1 |
522 |
◊ |
Q |
x,y,z |
1_555 |
9 |
4 |
2384 |
77.6 |
-1.3 |
0.571 |
1 |
0 |
0 |
0.022 |
90 |
|
[OGK]D:2100 |
11 |
1 |
518 |
◊ |
R |
x,y,z |
1_555 |
9 |
4 |
2379 |
77.3 |
-1.2 |
0.583 |
1 |
0 |
0 |
0.022 |
91 |
|
[OGK]N:7100 |
10 |
1 |
522 |
◊ |
W |
x,y,z |
1_555 |
9 |
4 |
2381 |
76.8 |
-1.4 |
0.553 |
1 |
0 |
0 |
0.022 |
92 |
|
[OGK]P:8100 |
11 |
1 |
524 |
◊ |
X |
x,y,z |
1_555 |
9 |
4 |
2387 |
76.3 |
-1.2 |
0.589 |
1 |
0 |
0 |
0.022 |
Average: |
77.3 |
-1.3 |
0.578 |
1 |
0 |
0 |
0.022 |
30 |
93 |
|
[PO4]H:1102 |
4 |
1 |
194 |
f |
H |
x,y,z |
1_555 |
7 |
5 |
25126 |
74.7 |
-3.8 |
0.835 |
3 |
0 |
0 |
0.072 |
31 |
94 |
|
N |
11 |
5 |
25225 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
25245 |
73.2 |
-1.4 |
0.050 |
1 |
0 |
0 |
0.000 |
95 |
|
L |
3 |
2 |
25261 |
◊ |
H |
x,y,z |
1_555 |
7 |
5 |
25126 |
58.1 |
-1.7 |
0.037 |
2 |
0 |
0 |
0.000 |
96 |
|
F |
6 |
3 |
25224 |
◊ |
D |
x,y,z |
1_555 |
3 |
3 |
25265 |
25.4 |
-0.7 |
0.135 |
0 |
0 |
0 |
0.000 |
97 |
|
P |
6 |
3 |
25220 |
◊ |
J |
x,y,z |
1_555 |
2 |
2 |
25236 |
20.9 |
-0.5 |
0.145 |
0 |
0 |
0 |
0.000 |
Average: |
44.4 |
-1.1 |
0.092 |
1 |
0 |
0 |
0.000 |
32 |
98 |
|
D |
7 |
3 |
25265 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
2 |
25224 |
67.9 |
1.2 |
0.524 |
1 |
0 |
0 |
0.000 |
99 |
|
N |
5 |
2 |
25225 |
◊ |
B |
x,y,z-1 |
1_554 |
5 |
3 |
25245 |
45.1 |
1.0 |
0.572 |
1 |
0 |
0 |
0.000 |
Average: |
56.5 |
1.1 |
0.548 |
1 |
0 |
0 |
0.000 |
33 |
100 |
|
[PO4]L:1102 |
4 |
1 |
195 |
f |
L |
x,y,z |
1_555 |
12 |
6 |
25261 |
66.6 |
-3.1 |
0.880 |
3 |
0 |
0 |
0.065 |
101 |
|
[PO4]B:1102 |
4 |
1 |
195 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
25245 |
66.3 |
-3.2 |
0.882 |
3 |
0 |
0 |
0.065 |
102 |
|
[PO4]D:1102 |
4 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
25265 |
66.1 |
-3.1 |
0.886 |
3 |
0 |
0 |
0.065 |
103 |
|
[PO4]J:1102 |
4 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
11 |
5 |
25236 |
65.7 |
-3.1 |
0.887 |
3 |
0 |
0 |
0.065 |
104 |
|
[PO4]N:1102 |
4 |
1 |
196 |
f |
N |
x,y,z |
1_555 |
12 |
6 |
25225 |
65.7 |
-3.1 |
0.879 |
3 |
0 |
0 |
0.065 |
105 |
|
[PO4]F:1102 |
4 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
11 |
5 |
25224 |
64.9 |
-3.1 |
0.877 |
3 |
0 |
0 |
0.065 |
106 |
|
[PO4]P:1102 |
4 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
11 |
5 |
25220 |
64.6 |
-3.1 |
0.876 |
3 |
0 |
0 |
0.065 |
Average: |
65.7 |
-3.1 |
0.881 |
3 |
0 |
0 |
0.065 |
34 |
107 |
|
I |
13 |
6 |
9838 |
◊ |
A |
x,y,z |
1_555 |
10 |
6 |
9841 |
62.7 |
-0.2 |
0.635 |
0 |
0 |
0 |
0.000 |
35 |
108 |
|
N |
7 |
4 |
25225 |
◊ |
P |
x,y,z-1 |
1_554 |
7 |
6 |
25220 |
60.3 |
-1.2 |
0.167 |
0 |
0 |
0 |
0.000 |
109 |
|
H |
4 |
3 |
25126 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
4 |
25224 |
57.7 |
-0.6 |
0.068 |
1 |
0 |
0 |
0.000 |
Average: |
59.0 |
-0.9 |
0.118 |
1 |
0 |
0 |
0.000 |
36 |
110 |
|
N |
6 |
2 |
25225 |
◊ |
F |
x,y,z-1 |
1_554 |
6 |
2 |
25224 |
47.1 |
-0.6 |
0.383 |
0 |
0 |
0 |
0.000 |
37 |
111 |
|
M |
6 |
4 |
9942 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
8 |
4 |
25245 |
38.6 |
0.7 |
0.763 |
0 |
2 |
0 |
0.000 |
38 |
112 |
|
[PO4]H:1103 |
4 |
1 |
195 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
34.8 |
-3.4 |
0.973 |
0 |
0 |
0 |
0.048 |
39 |
113 |
|
[PO4]H:1102 |
4 |
1 |
194 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
34.8 |
-3.2 |
0.973 |
0 |
0 |
0 |
0.044 |
40 |
114 |
|
[PO4]N:1103 |
3 |
1 |
193 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
3 |
1 |
196 |
31.8 |
-3.2 |
0.943 |
0 |
0 |
0 |
0.044 |
115 |
|
[PO4]P:1103 |
3 |
1 |
194 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
31.3 |
-3.0 |
0.982 |
0 |
0 |
0 |
0.044 |
116 |
|
[PO4]J:1103 |
3 |
1 |
193 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
30.7 |
-3.0 |
0.992 |
0 |
0 |
0 |
0.044 |
117 |
|
[PO4]F:1103 |
3 |
1 |
194 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
30.6 |
-3.0 |
0.943 |
0 |
0 |
0 |
0.044 |
118 |
|
[PO4]L:1103 |
3 |
1 |
193 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
3 |
1 |
195 |
30.5 |
-3.0 |
0.943 |
0 |
0 |
0 |
0.044 |
119 |
|
[PO4]D:1103 |
3 |
1 |
194 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
30.2 |
-3.0 |
0.992 |
0 |
0 |
0 |
0.044 |
120 |
|
[PO4]B:1103 |
4 |
1 |
194 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
30.2 |
-2.9 |
0.982 |
0 |
0 |
0 |
0.044 |
Average: |
30.8 |
-3.0 |
0.968 |
0 |
0 |
0 |
0.044 |
41 |
121 |
|
[PO4]N:1102 |
1 |
1 |
196 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
2381 |
29.7 |
-1.5 |
0.825 |
1 |
0 |
0 |
0.023 |
122 |
|
[PO4]L:1102 |
1 |
1 |
195 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.8 |
-1.4 |
0.821 |
1 |
0 |
0 |
0.023 |
123 |
|
[PO4]B:1102 |
1 |
1 |
195 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
2384 |
28.2 |
-1.4 |
0.821 |
1 |
0 |
0 |
0.023 |
124 |
|
[PO4]J:1102 |
1 |
1 |
194 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.0 |
-1.4 |
0.820 |
1 |
0 |
0 |
0.023 |
125 |
|
[PO4]F:1102 |
1 |
1 |
194 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
2376 |
27.9 |
-1.4 |
0.819 |
1 |
0 |
0 |
0.023 |
126 |
|
[PO4]D:1102 |
1 |
1 |
194 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
2379 |
27.7 |
-1.4 |
0.819 |
1 |
0 |
0 |
0.023 |
127 |
|
[PO4]P:1102 |
1 |
1 |
194 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
2387 |
26.9 |
-1.4 |
0.817 |
1 |
0 |
0 |
0.023 |
Average: |
28.2 |
-1.4 |
0.820 |
1 |
0 |
0 |
0.023 |
42 |
128 |
|
[PO4]L:1102 |
4 |
1 |
195 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
3 |
1 |
195 |
29.0 |
-2.8 |
0.982 |
0 |
0 |
0 |
0.040 |
129 |
|
[PO4]J:1102 |
4 |
1 |
194 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
28.9 |
-2.8 |
0.973 |
0 |
0 |
0 |
0.040 |
130 |
|
[PO4]N:1102 |
4 |
1 |
196 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
4 |
1 |
196 |
28.8 |
-2.8 |
0.973 |
0 |
0 |
0 |
0.040 |
131 |
|
[PO4]B:1102 |
4 |
1 |
195 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
28.5 |
-2.7 |
0.973 |
0 |
0 |
0 |
0.040 |
132 |
|
[PO4]D:1102 |
4 |
1 |
194 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
28.4 |
-2.8 |
0.934 |
0 |
0 |
0 |
0.040 |
133 |
|
[PO4]F:1102 |
4 |
1 |
194 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
28.1 |
-2.7 |
0.982 |
0 |
0 |
0 |
0.040 |
134 |
|
[PO4]P:1102 |
3 |
1 |
194 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
27.6 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.040 |
Average: |
28.5 |
-2.8 |
0.973 |
0 |
0 |
0 |
0.040 |
43 |
135 |
|
[PO4]J:1101 |
3 |
1 |
194 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
2379 |
25.0 |
-0.8 |
0.933 |
1 |
0 |
0 |
0.015 |
136 |
|
[PO4]B:1101 |
3 |
1 |
194 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
2384 |
24.9 |
-0.7 |
0.932 |
1 |
0 |
0 |
0.015 |
137 |
|
[PO4]F:1101 |
3 |
1 |
194 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
2376 |
24.9 |
-0.8 |
0.931 |
1 |
0 |
0 |
0.015 |
138 |
|
[PO4]D:1101 |
3 |
1 |
194 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
2379 |
24.8 |
-0.7 |
0.932 |
1 |
0 |
0 |
0.015 |
139 |
|
[PO4]L:1101 |
3 |
1 |
195 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
2379 |
24.2 |
-0.7 |
0.925 |
1 |
0 |
0 |
0.015 |
140 |
|
[PO4]P:1101 |
3 |
1 |
194 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
2387 |
24.0 |
-0.7 |
0.930 |
1 |
0 |
0 |
0.015 |
141 |
|
[PO4]N:1101 |
3 |
1 |
196 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
2381 |
23.9 |
-0.7 |
0.926 |
1 |
0 |
0 |
0.015 |
Average: |
24.5 |
-0.7 |
0.930 |
1 |
0 |
0 |
0.015 |
44 |
142 |
|
A |
3 |
1 |
9841 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
4 |
1 |
25265 |
15.2 |
-0.1 |
0.530 |
0 |
0 |
0 |
0.000 |
45 |
143 |
|
[PO4]P:1101 |
1 |
1 |
194 |
f |
[OGK]P:8100 |
x,y,z |
1_555 |
2 |
1 |
524 |
14.9 |
-0.6 |
0.791 |
0 |
0 |
0 |
0.008 |
144 |
|
[PO4]F:1101 |
1 |
1 |
194 |
f |
[OGK]F:3100 |
x,y,z |
1_555 |
2 |
1 |
523 |
14.7 |
-0.6 |
0.796 |
0 |
0 |
0 |
0.008 |
145 |
|
[PO4]L:1101 |
1 |
1 |
195 |
f |
[OGK]L:6100 |
x,y,z |
1_555 |
2 |
1 |
524 |
14.4 |
-0.6 |
0.798 |
0 |
0 |
0 |
0.008 |
146 |
|
[PO4]D:1101 |
1 |
1 |
194 |
f |
[OGK]D:2100 |
x,y,z |
1_555 |
2 |
1 |
518 |
14.2 |
-0.6 |
0.791 |
0 |
0 |
0 |
0.008 |
147 |
|
[PO4]B:1101 |
1 |
1 |
194 |
f |
[OGK]B:1100 |
x,y,z |
1_555 |
2 |
1 |
522 |
14.2 |
-0.6 |
0.789 |
0 |
0 |
0 |
0.008 |
148 |
|
[PO4]N:1101 |
1 |
1 |
196 |
f |
[OGK]N:7100 |
x,y,z |
1_555 |
2 |
1 |
522 |
14.0 |
-0.6 |
0.793 |
0 |
0 |
0 |
0.008 |
149 |
|
[PO4]J:1101 |
1 |
1 |
194 |
f |
[OGK]J:5100 |
x,y,z |
1_555 |
2 |
1 |
521 |
13.8 |
-0.6 |
0.798 |
0 |
0 |
0 |
0.008 |
Average: |
14.3 |
-0.6 |
0.794 |
0 |
0 |
0 |
0.008 |
46 |
150 |
|
[PO4]H:1101 |
3 |
1 |
195 |
f |
[OGK]H:4100 |
x,y,z |
1_555 |
2 |
1 |
528 |
12.6 |
-0.4 |
0.873 |
0 |
0 |
0 |
0.006 |
47 |
151 |
|
A |
1 |
1 |
9841 |
◊ |
G |
-x,y-1/2,-z |
2_545 |
2 |
1 |
9944 |
9.6 |
0.3 |
0.707 |
0 |
0 |
0 |
0.000 |
48 |
152 |
|
[PO4]H:1103 |
1 |
1 |
195 |
f |
[PO4]H:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
8.6 |
-0.9 |
0.800 |
0 |
0 |
0 |
0.013 |
49 |
153 |
|
N |
4 |
2 |
25225 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
9841 |
7.7 |
0.1 |
0.644 |
0 |
0 |
0 |
0.000 |
154 |
|
F |
1 |
1 |
25224 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9878 |
1.5 |
-0.0 |
0.565 |
0 |
0 |
0 |
0.000 |
Average: |
4.6 |
0.0 |
0.604 |
0 |
0 |
0 |
0.000 |
50 |
155 |
|
[PO4]N:1103 |
2 |
1 |
193 |
f |
[PO4]N:1102 |
x,y,z |
1_555 |
1 |
1 |
196 |
6.3 |
-0.7 |
0.876 |
0 |
0 |
0 |
0.009 |
156 |
|
[PO4]P:1103 |
3 |
1 |
194 |
f |
[PO4]P:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
6.2 |
-0.6 |
0.891 |
0 |
0 |
0 |
0.009 |
157 |
|
[PO4]J:1103 |
3 |
1 |
193 |
f |
[PO4]J:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
5.9 |
-0.6 |
0.891 |
0 |
0 |
0 |
0.009 |
158 |
|
[PO4]F:1103 |
2 |
1 |
194 |
f |
[PO4]F:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
5.6 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.009 |
159 |
|
[PO4]B:1103 |
2 |
1 |
194 |
f |
[PO4]B:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
5.6 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.009 |
160 |
|
[PO4]L:1103 |
2 |
1 |
193 |
f |
[PO4]L:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
5.6 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.009 |
161 |
|
[PO4]D:1103 |
3 |
1 |
194 |
f |
[PO4]D:1102 |
x,y,z |
1_555 |
1 |
1 |
194 |
5.0 |
-0.5 |
0.891 |
0 |
0 |
0 |
0.009 |
Average: |
5.8 |
-0.6 |
0.883 |
0 |
0 |
0 |
0.009 |
51 |
162 |
|
H |
1 |
1 |
25126 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
9857 |
5.0 |
0.2 |
0.827 |
0 |
0 |
0 |
0.000 |
52 |
163 |
|
P |
1 |
1 |
25220 |
◊ |
I |
x,y,z |
1_555 |
2 |
2 |
9838 |
3.6 |
0.0 |
0.501 |
0 |
0 |
0 |
0.000 |
53 |
164 |
|
L |
1 |
1 |
25261 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
25236 |
1.0 |
-0.0 |
0.487 |
0 |
0 |
0 |
0.000 |
|