## |
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 |
195 |
50 |
24951 |
◊ |
M |
x,y,z |
1_555 |
198 |
42 |
9814 |
1934.1 |
-19.6 |
0.088 |
23 |
11 |
0 |
0.499 |
2 |
2 |
|
D |
187 |
49 |
25005 |
◊ |
C |
x,y,z |
1_555 |
192 |
42 |
9793 |
1872.7 |
-19.3 |
0.086 |
23 |
11 |
0 |
0.500 |
3 |
|
P |
185 |
50 |
24968 |
◊ |
O |
x,y,z |
1_555 |
191 |
43 |
9826 |
1866.5 |
-18.7 |
0.094 |
23 |
10 |
0 |
0.500 |
4 |
|
L |
186 |
48 |
25014 |
◊ |
K |
x,y,z |
1_555 |
189 |
41 |
9749 |
1854.1 |
-18.7 |
0.093 |
23 |
11 |
0 |
0.500 |
5 |
|
J |
182 |
48 |
24971 |
◊ |
I |
x,y,z |
1_555 |
190 |
41 |
9740 |
1853.9 |
-18.1 |
0.100 |
23 |
11 |
0 |
0.500 |
6 |
|
F |
187 |
49 |
24977 |
◊ |
E |
x,y,z |
1_555 |
193 |
42 |
9782 |
1848.3 |
-18.4 |
0.100 |
22 |
10 |
0 |
0.500 |
7 |
|
B |
186 |
48 |
24999 |
◊ |
A |
x,y,z |
1_555 |
189 |
40 |
9742 |
1832.7 |
-18.3 |
0.096 |
23 |
10 |
0 |
0.500 |
8 |
|
H |
179 |
47 |
24855 |
◊ |
G |
x,y,z |
1_555 |
182 |
40 |
9836 |
1829.1 |
-18.3 |
0.121 |
19 |
8 |
0 |
0.500 |
Average: |
1851.0 |
-18.5 |
0.099 |
22 |
10 |
0 |
0.500 |
3 |
9 |
|
V |
93 |
17 |
2377 |
◊ |
L |
x,y,z |
1_555 |
151 |
43 |
25014 |
1206.7 |
-3.6 |
0.475 |
11 |
6 |
0 |
0.222 |
10 |
|
U |
95 |
17 |
2379 |
◊ |
J |
x,y,z |
1_555 |
154 |
43 |
24971 |
1205.6 |
-3.5 |
0.480 |
12 |
5 |
0 |
0.222 |
11 |
|
Q |
95 |
17 |
2375 |
◊ |
B |
x,y,z |
1_555 |
151 |
43 |
24999 |
1205.5 |
-3.5 |
0.483 |
11 |
7 |
0 |
0.222 |
12 |
|
W |
93 |
17 |
2378 |
◊ |
N |
x,y,z |
1_555 |
149 |
44 |
24951 |
1203.7 |
-3.2 |
0.495 |
12 |
5 |
0 |
0.222 |
13 |
|
X |
90 |
17 |
2376 |
◊ |
P |
x,y,z |
1_555 |
153 |
43 |
24968 |
1203.5 |
-3.5 |
0.480 |
12 |
7 |
0 |
0.222 |
14 |
|
S |
90 |
17 |
2376 |
◊ |
F |
x,y,z |
1_555 |
149 |
42 |
24977 |
1199.7 |
-3.4 |
0.486 |
11 |
6 |
0 |
0.222 |
15 |
|
R |
92 |
17 |
2379 |
◊ |
D |
x,y,z |
1_555 |
153 |
43 |
25005 |
1198.1 |
-3.4 |
0.483 |
11 |
5 |
0 |
0.222 |
Average: |
1203.3 |
-3.4 |
0.483 |
11 |
6 |
0 |
0.222 |
4 |
16 |
|
N |
82 |
28 |
24951 |
◊ |
D |
x,y,z |
1_555 |
81 |
28 |
25005 |
744.3 |
-3.6 |
0.352 |
8 |
0 |
0 |
0.000 |
17 |
|
F |
77 |
27 |
24977 |
◊ |
B |
x,y,z |
1_555 |
72 |
26 |
24999 |
692.8 |
-4.0 |
0.311 |
8 |
0 |
0 |
0.000 |
18 |
|
J |
74 |
26 |
24971 |
◊ |
H |
x,y,z |
1_555 |
73 |
26 |
24855 |
690.1 |
-4.1 |
0.320 |
6 |
0 |
0 |
0.000 |
19 |
|
P |
75 |
26 |
24968 |
◊ |
L |
x,y,z |
1_555 |
72 |
26 |
25014 |
688.9 |
-3.6 |
0.331 |
8 |
0 |
0 |
0.000 |
Average: |
704.0 |
-3.8 |
0.329 |
8 |
0 |
0 |
0.000 |
5 |
20 |
|
D |
66 |
18 |
25005 |
◊ |
G |
x,y,z |
1_555 |
65 |
20 |
9836 |
630.2 |
-1.9 |
0.457 |
6 |
4 |
0 |
0.000 |
21 |
|
L |
64 |
18 |
25014 |
◊ |
E |
x,y,z |
1_555 |
60 |
19 |
9782 |
618.2 |
-1.7 |
0.452 |
8 |
5 |
0 |
0.000 |
22 |
|
B |
59 |
15 |
24999 |
◊ |
O |
x,y,z |
1_555 |
61 |
19 |
9826 |
593.2 |
-1.7 |
0.485 |
7 |
4 |
0 |
0.000 |
23 |
|
J |
56 |
14 |
24971 |
◊ |
M |
x,y,z |
1_555 |
58 |
18 |
9814 |
551.7 |
-1.9 |
0.469 |
7 |
3 |
0 |
0.000 |
Average: |
598.3 |
-1.8 |
0.466 |
7 |
4 |
0 |
0.000 |
6 |
24 |
|
L |
59 |
18 |
25014 |
◊ |
F |
x,y,z |
1_555 |
63 |
22 |
24977 |
606.9 |
7.8 |
0.942 |
6 |
5 |
0 |
0.000 |
25 |
|
H |
59 |
24 |
24855 |
◊ |
D |
x,y,z |
1_555 |
59 |
17 |
25005 |
541.2 |
6.6 |
0.928 |
6 |
6 |
0 |
0.000 |
26 |
|
N |
56 |
20 |
24951 |
◊ |
J |
x,y,z |
1_555 |
50 |
14 |
24971 |
527.2 |
7.9 |
0.945 |
7 |
6 |
0 |
0.000 |
27 |
|
P |
54 |
22 |
24968 |
◊ |
B |
x,y,z |
1_555 |
49 |
14 |
24999 |
508.0 |
6.8 |
0.933 |
7 |
5 |
0 |
0.000 |
Average: |
545.8 |
7.3 |
0.937 |
7 |
6 |
0 |
0.000 |
7 |
28 |
|
H |
59 |
18 |
24855 |
◊ |
B |
x-1,y,z-1 |
1_454 |
66 |
20 |
24999 |
544.2 |
-4.1 |
0.280 |
1 |
0 |
0 |
0.000 |
8 |
29 |
|
I |
62 |
18 |
9740 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
55 |
20 |
25005 |
519.1 |
-0.7 |
0.638 |
6 |
2 |
0 |
0.000 |
9 |
30 |
|
P |
48 |
15 |
24968 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
47 |
14 |
25005 |
398.4 |
0.3 |
0.542 |
4 |
0 |
0 |
0.000 |
10 |
31 |
|
J |
36 |
12 |
24971 |
◊ |
F |
-x-1,y-1/2,-z |
2_445 |
39 |
13 |
24977 |
315.8 |
1.2 |
0.682 |
3 |
0 |
0 |
0.000 |
11 |
32 |
|
K |
32 |
11 |
9749 |
◊ |
C |
x,y,z |
1_555 |
31 |
10 |
9793 |
302.8 |
-2.7 |
0.436 |
3 |
0 |
0 |
0.000 |
12 |
33 |
|
E |
41 |
12 |
9782 |
◊ |
B |
x-1,y,z |
1_455 |
29 |
11 |
24999 |
243.7 |
-1.0 |
0.555 |
0 |
0 |
0 |
0.000 |
13 |
34 |
|
J |
30 |
11 |
24971 |
◊ |
K |
x,y,z |
1_555 |
22 |
6 |
9749 |
213.0 |
-1.8 |
0.404 |
2 |
1 |
0 |
0.000 |
35 |
|
D |
29 |
11 |
25005 |
◊ |
A |
x,y,z |
1_555 |
22 |
6 |
9742 |
203.2 |
-1.5 |
0.431 |
3 |
1 |
0 |
0.000 |
36 |
|
L |
28 |
10 |
25014 |
◊ |
I |
x,y,z |
1_555 |
20 |
5 |
9740 |
193.2 |
-1.7 |
0.400 |
2 |
1 |
0 |
0.000 |
37 |
|
B |
24 |
9 |
24999 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
9793 |
191.0 |
-1.8 |
0.355 |
1 |
1 |
0 |
0.000 |
Average: |
200.1 |
-1.7 |
0.398 |
2 |
1 |
0 |
0.000 |
14 |
38 |
|
H |
19 |
8 |
24855 |
◊ |
N |
x-1,y,z |
1_455 |
24 |
10 |
24951 |
197.2 |
-4.3 |
0.077 |
0 |
1 |
0 |
0.000 |
15 |
39 |
|
L |
25 |
8 |
25014 |
◊ |
A |
x-1,y,z |
1_455 |
24 |
6 |
9742 |
193.1 |
1.2 |
0.722 |
5 |
2 |
0 |
0.000 |
16 |
40 |
|
G |
13 |
4 |
9836 |
◊ |
F |
x,y,z-1 |
1_554 |
21 |
7 |
24977 |
153.0 |
0.1 |
0.529 |
3 |
0 |
0 |
0.000 |
17 |
41 |
|
H |
21 |
10 |
24855 |
◊ |
E |
x,y,z-1 |
1_554 |
14 |
5 |
9782 |
152.6 |
-0.3 |
0.522 |
0 |
0 |
0 |
0.000 |
18 |
42 |
|
M |
12 |
4 |
9814 |
◊ |
P |
x,y,z-1 |
1_554 |
19 |
8 |
24968 |
142.6 |
1.2 |
0.745 |
3 |
1 |
0 |
0.000 |
19 |
43 |
|
L |
13 |
3 |
25014 |
◊ |
G |
-x-1,y-1/2,-z |
2_445 |
19 |
6 |
9836 |
137.3 |
1.1 |
0.757 |
0 |
6 |
0 |
0.000 |
20 |
44 |
|
N |
14 |
5 |
24951 |
◊ |
I |
x,y,z |
1_555 |
19 |
5 |
9740 |
135.7 |
0.1 |
0.644 |
2 |
1 |
0 |
0.000 |
45 |
|
P |
18 |
6 |
24968 |
◊ |
A |
x,y,z |
1_555 |
18 |
4 |
9742 |
120.1 |
0.3 |
0.623 |
0 |
0 |
0 |
0.000 |
46 |
|
F |
17 |
6 |
24977 |
◊ |
K |
x,y,z |
1_555 |
20 |
5 |
9749 |
114.4 |
0.4 |
0.588 |
1 |
1 |
0 |
0.000 |
47 |
|
H |
11 |
4 |
24855 |
◊ |
C |
x,y,z |
1_555 |
19 |
4 |
9793 |
93.8 |
0.2 |
0.668 |
0 |
2 |
0 |
0.000 |
Average: |
116.0 |
0.2 |
0.631 |
1 |
1 |
0 |
0.000 |
21 |
48 |
|
J |
11 |
3 |
24971 |
◊ |
N |
x-1,y,z |
1_455 |
17 |
6 |
24951 |
131.1 |
-0.4 |
0.310 |
0 |
0 |
0 |
0.000 |
22 |
49 |
|
M |
17 |
4 |
9814 |
◊ |
O |
x,y,z-1 |
1_554 |
10 |
3 |
9826 |
114.1 |
-1.6 |
0.398 |
0 |
0 |
0 |
0.000 |
50 |
|
G |
10 |
3 |
9836 |
◊ |
E |
x,y,z-1 |
1_554 |
22 |
7 |
9782 |
103.5 |
-0.5 |
0.594 |
0 |
0 |
0 |
0.000 |
Average: |
108.8 |
-1.1 |
0.496 |
0 |
0 |
0 |
0.000 |
23 |
51 |
|
[PO4]J:1103 |
5 |
1 |
195 |
f |
J |
x,y,z |
1_555 |
13 |
7 |
24971 |
113.3 |
-5.8 |
0.810 |
5 |
0 |
0 |
0.179 |
52 |
|
[PO4]P:1103 |
5 |
1 |
197 |
f |
P |
x,y,z |
1_555 |
13 |
7 |
24968 |
113.2 |
-5.8 |
0.809 |
3 |
0 |
0 |
0.179 |
53 |
|
[PO4]N:1103 |
5 |
1 |
194 |
f |
N |
x,y,z |
1_555 |
13 |
8 |
24951 |
112.7 |
-6.0 |
0.799 |
4 |
0 |
0 |
0.179 |
54 |
|
[PO4]L:1103 |
5 |
1 |
194 |
f |
L |
x,y,z |
1_555 |
13 |
7 |
25014 |
112.0 |
-5.9 |
0.806 |
4 |
0 |
0 |
0.179 |
55 |
|
[PO4]D:1103 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
25005 |
111.7 |
-5.8 |
0.808 |
4 |
0 |
0 |
0.179 |
56 |
|
[PO4]F:1103 |
5 |
1 |
193 |
f |
F |
x,y,z |
1_555 |
12 |
7 |
24977 |
111.5 |
-5.9 |
0.803 |
4 |
0 |
0 |
0.179 |
57 |
|
[PO4]B:1103 |
5 |
1 |
193 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
24999 |
111.3 |
-5.9 |
0.795 |
4 |
0 |
0 |
0.179 |
Average: |
112.2 |
-5.9 |
0.804 |
4 |
0 |
0 |
0.179 |
24 |
58 |
|
C |
8 |
4 |
9793 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
9742 |
102.5 |
2.2 |
0.923 |
2 |
5 |
0 |
0.000 |
59 |
|
K |
8 |
4 |
9749 |
◊ |
I |
x,y,z |
1_555 |
8 |
4 |
9740 |
100.4 |
2.4 |
0.932 |
2 |
4 |
0 |
0.000 |
Average: |
101.5 |
2.3 |
0.928 |
2 |
5 |
0 |
0.000 |
25 |
60 |
|
[PO4]H:1101 |
5 |
1 |
195 |
f |
H |
x,y,z |
1_555 |
16 |
9 |
24855 |
100.7 |
-3.6 |
0.931 |
4 |
0 |
0 |
0.093 |
26 |
61 |
|
[PO4]N:1104 |
5 |
1 |
196 |
f |
N |
x,y,z |
1_555 |
14 |
7 |
24951 |
96.6 |
-6.4 |
0.638 |
3 |
0 |
0 |
0.177 |
62 |
|
[PO4]P:1104 |
5 |
1 |
196 |
f |
P |
x,y,z |
1_555 |
13 |
7 |
24968 |
96.5 |
-6.4 |
0.635 |
3 |
0 |
0 |
0.177 |
63 |
|
[PO4]D:1104 |
5 |
1 |
194 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
25005 |
96.5 |
-6.4 |
0.650 |
3 |
0 |
0 |
0.177 |
64 |
|
[PO4]F:1104 |
5 |
1 |
194 |
f |
F |
x,y,z |
1_555 |
13 |
7 |
24977 |
96.3 |
-6.4 |
0.633 |
3 |
0 |
0 |
0.177 |
65 |
|
[PO4]B:1104 |
5 |
1 |
195 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
24999 |
96.1 |
-6.5 |
0.619 |
3 |
0 |
0 |
0.177 |
66 |
|
[PO4]J:1104 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
14 |
7 |
24971 |
96.0 |
-6.4 |
0.647 |
3 |
0 |
0 |
0.177 |
67 |
|
[PO4]L:1104 |
5 |
1 |
196 |
f |
L |
x,y,z |
1_555 |
13 |
7 |
25014 |
95.9 |
-6.4 |
0.657 |
3 |
0 |
0 |
0.177 |
Average: |
96.3 |
-6.4 |
0.640 |
3 |
0 |
0 |
0.177 |
27 |
68 |
|
[PO4]H:1104 |
5 |
1 |
194 |
f |
H |
x,y,z |
1_555 |
15 |
7 |
24855 |
96.4 |
-6.5 |
0.599 |
1 |
0 |
0 |
0.121 |
28 |
69 |
|
[PO4]H:1103 |
5 |
1 |
194 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
24855 |
94.9 |
-5.2 |
0.902 |
3 |
0 |
0 |
0.114 |
29 |
70 |
|
[PO4]D:1101 |
5 |
1 |
195 |
f |
D |
x,y,z |
1_555 |
20 |
10 |
25005 |
93.5 |
-2.8 |
0.957 |
5 |
0 |
0 |
0.117 |
71 |
|
[PO4]P:1101 |
5 |
1 |
194 |
f |
P |
x,y,z |
1_555 |
20 |
10 |
24968 |
93.3 |
-3.0 |
0.845 |
5 |
0 |
0 |
0.117 |
72 |
|
[PO4]L:1101 |
5 |
1 |
194 |
f |
L |
x,y,z |
1_555 |
19 |
10 |
25014 |
93.1 |
-2.8 |
0.958 |
5 |
0 |
0 |
0.117 |
73 |
|
[PO4]N:1101 |
5 |
1 |
194 |
f |
N |
x,y,z |
1_555 |
19 |
11 |
24951 |
93.0 |
-3.1 |
0.954 |
4 |
0 |
0 |
0.117 |
74 |
|
[PO4]J:1101 |
5 |
1 |
194 |
f |
J |
x,y,z |
1_555 |
18 |
10 |
24971 |
93.0 |
-2.9 |
0.847 |
5 |
0 |
0 |
0.117 |
75 |
|
[PO4]B:1101 |
5 |
1 |
194 |
f |
B |
x,y,z |
1_555 |
20 |
11 |
24999 |
92.7 |
-3.0 |
0.954 |
5 |
0 |
0 |
0.117 |
76 |
|
[PO4]F:1101 |
5 |
1 |
193 |
f |
F |
x,y,z |
1_555 |
20 |
12 |
24977 |
92.4 |
-3.0 |
0.891 |
4 |
0 |
0 |
0.117 |
Average: |
93.0 |
-3.0 |
0.915 |
5 |
0 |
0 |
0.117 |
30 |
77 |
|
N |
8 |
4 |
24951 |
◊ |
P |
x,y,z-1 |
1_554 |
11 |
6 |
24968 |
91.4 |
-1.4 |
0.247 |
0 |
0 |
0 |
0.000 |
31 |
78 |
|
N |
13 |
5 |
24951 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
24999 |
86.6 |
-1.9 |
0.053 |
1 |
0 |
0 |
0.000 |
79 |
|
L |
3 |
2 |
25014 |
◊ |
H |
x,y,z |
1_555 |
8 |
5 |
24855 |
62.7 |
-1.4 |
0.035 |
2 |
0 |
0 |
0.000 |
80 |
|
P |
5 |
2 |
24968 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
24971 |
17.9 |
-0.6 |
0.094 |
0 |
0 |
0 |
0.000 |
Average: |
55.7 |
-1.3 |
0.061 |
1 |
0 |
0 |
0.000 |
32 |
81 |
|
D |
8 |
3 |
25005 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
2 |
24977 |
81.7 |
0.7 |
0.464 |
1 |
0 |
0 |
0.000 |
82 |
|
N |
7 |
2 |
24951 |
◊ |
B |
x,y,z-1 |
1_554 |
10 |
4 |
24999 |
61.4 |
1.2 |
0.628 |
1 |
0 |
0 |
0.000 |
Average: |
71.6 |
0.9 |
0.546 |
1 |
0 |
0 |
0.000 |
33 |
83 |
|
N |
12 |
5 |
24951 |
◊ |
O |
x,y,z-1 |
1_554 |
5 |
2 |
9826 |
72.5 |
0.3 |
0.631 |
1 |
0 |
0 |
0.000 |
34 |
84 |
|
N |
6 |
2 |
24951 |
◊ |
F |
x,y,z-1 |
1_554 |
6 |
2 |
24977 |
70.3 |
-0.8 |
0.312 |
0 |
0 |
0 |
0.000 |
35 |
85 |
|
I |
13 |
6 |
9740 |
◊ |
A |
x,y,z |
1_555 |
11 |
6 |
9742 |
68.0 |
-0.2 |
0.622 |
0 |
0 |
0 |
0.000 |
36 |
86 |
|
[PO4]H:1102 |
4 |
1 |
195 |
f |
H |
x,y,z |
1_555 |
10 |
6 |
24855 |
67.4 |
-2.4 |
0.940 |
3 |
0 |
0 |
0.065 |
37 |
87 |
|
[PO4]B:1102 |
4 |
1 |
195 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
24999 |
65.7 |
-3.0 |
0.881 |
3 |
0 |
0 |
0.101 |
88 |
|
[PO4]N:1102 |
5 |
1 |
195 |
f |
N |
x,y,z |
1_555 |
12 |
5 |
24951 |
65.7 |
-3.1 |
0.862 |
3 |
0 |
0 |
0.101 |
89 |
|
[PO4]J:1102 |
4 |
1 |
196 |
f |
J |
x,y,z |
1_555 |
12 |
5 |
24971 |
65.6 |
-3.0 |
0.882 |
3 |
0 |
0 |
0.101 |
90 |
|
[PO4]P:1102 |
4 |
1 |
195 |
f |
P |
x,y,z |
1_555 |
12 |
5 |
24968 |
64.8 |
-3.0 |
0.879 |
3 |
0 |
0 |
0.101 |
91 |
|
[PO4]D:1102 |
4 |
1 |
195 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
25005 |
64.2 |
-2.9 |
0.888 |
3 |
0 |
0 |
0.101 |
92 |
|
[PO4]F:1102 |
4 |
1 |
195 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
24977 |
63.7 |
-2.9 |
0.883 |
3 |
0 |
0 |
0.101 |
93 |
|
[PO4]L:1102 |
4 |
1 |
196 |
f |
L |
x,y,z |
1_555 |
11 |
5 |
25014 |
63.3 |
-2.9 |
0.888 |
3 |
0 |
0 |
0.101 |
Average: |
64.7 |
-3.0 |
0.880 |
3 |
0 |
0 |
0.101 |
38 |
94 |
|
H |
5 |
3 |
24855 |
◊ |
F |
x,y,z-1 |
1_554 |
9 |
5 |
24977 |
61.2 |
-1.0 |
0.079 |
1 |
0 |
0 |
0.000 |
39 |
95 |
|
M |
3 |
2 |
9814 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
6 |
2 |
24999 |
39.8 |
0.6 |
0.769 |
0 |
2 |
0 |
0.000 |
40 |
96 |
|
[PO4]H:1103 |
3 |
1 |
194 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
3 |
1 |
195 |
38.2 |
-3.8 |
0.943 |
0 |
0 |
0 |
0.066 |
41 |
97 |
|
[PO4]H:1102 |
4 |
1 |
195 |
f |
[PO4]H:1101 |
x,y,z |
1_555 |
3 |
1 |
195 |
33.2 |
-3.1 |
0.970 |
0 |
0 |
0 |
0.055 |
42 |
98 |
|
[PO4]N:1103 |
3 |
1 |
194 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
32.6 |
-3.2 |
0.934 |
0 |
0 |
0 |
0.073 |
99 |
|
[PO4]P:1103 |
3 |
1 |
197 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
32.6 |
-3.2 |
0.934 |
0 |
0 |
0 |
0.073 |
100 |
|
[PO4]D:1103 |
3 |
1 |
194 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
4 |
1 |
195 |
32.5 |
-3.2 |
0.934 |
0 |
0 |
0 |
0.073 |
101 |
|
[PO4]F:1103 |
3 |
1 |
193 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
4 |
1 |
193 |
32.4 |
-3.2 |
0.934 |
0 |
0 |
0 |
0.073 |
102 |
|
[PO4]L:1103 |
3 |
1 |
194 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
32.1 |
-3.1 |
0.934 |
0 |
0 |
0 |
0.073 |
103 |
|
[PO4]B:1103 |
3 |
1 |
193 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
31.8 |
-3.1 |
0.934 |
0 |
0 |
0 |
0.073 |
104 |
|
[PO4]J:1103 |
3 |
1 |
195 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
4 |
1 |
194 |
31.5 |
-3.1 |
0.934 |
0 |
0 |
0 |
0.073 |
Average: |
32.2 |
-3.2 |
0.934 |
0 |
0 |
0 |
0.073 |
43 |
105 |
|
[PO4]N:1102 |
3 |
1 |
195 |
f |
[PO4]N:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
29.8 |
-3.0 |
0.943 |
0 |
0 |
0 |
0.067 |
106 |
|
[PO4]J:1102 |
3 |
1 |
196 |
f |
[PO4]J:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
29.8 |
-2.9 |
0.943 |
0 |
0 |
0 |
0.067 |
107 |
|
[PO4]B:1102 |
3 |
1 |
195 |
f |
[PO4]B:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
29.8 |
-2.9 |
0.931 |
0 |
0 |
0 |
0.067 |
108 |
|
[PO4]L:1102 |
3 |
1 |
196 |
f |
[PO4]L:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
29.6 |
-2.9 |
0.943 |
0 |
0 |
0 |
0.067 |
109 |
|
[PO4]P:1102 |
3 |
1 |
195 |
f |
[PO4]P:1101 |
x,y,z |
1_555 |
3 |
1 |
194 |
29.3 |
-2.9 |
0.992 |
0 |
0 |
0 |
0.067 |
110 |
|
[PO4]F:1102 |
3 |
1 |
195 |
f |
[PO4]F:1101 |
x,y,z |
1_555 |
3 |
1 |
193 |
29.2 |
-2.9 |
0.980 |
0 |
0 |
0 |
0.067 |
111 |
|
[PO4]D:1102 |
3 |
1 |
195 |
f |
[PO4]D:1101 |
x,y,z |
1_555 |
3 |
1 |
195 |
29.0 |
-2.9 |
0.992 |
0 |
0 |
0 |
0.067 |
Average: |
29.5 |
-2.9 |
0.961 |
0 |
0 |
0 |
0.067 |
44 |
112 |
|
[PO4]J:1102 |
1 |
1 |
196 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.9 |
-1.4 |
0.818 |
1 |
0 |
0 |
0.040 |
113 |
|
[PO4]N:1102 |
1 |
1 |
195 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
2378 |
28.7 |
-1.3 |
0.823 |
1 |
0 |
0 |
0.040 |
114 |
|
[PO4]F:1102 |
1 |
1 |
195 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
2376 |
28.3 |
-1.3 |
0.820 |
1 |
0 |
0 |
0.040 |
115 |
|
[PO4]L:1102 |
1 |
1 |
196 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
2377 |
28.3 |
-1.3 |
0.819 |
1 |
0 |
0 |
0.040 |
116 |
|
[PO4]B:1102 |
1 |
1 |
195 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
2375 |
28.3 |
-1.4 |
0.818 |
1 |
0 |
0 |
0.040 |
117 |
|
[PO4]D:1102 |
1 |
1 |
195 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.2 |
-1.3 |
0.818 |
1 |
0 |
0 |
0.040 |
118 |
|
[PO4]P:1102 |
1 |
1 |
195 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
2376 |
28.0 |
-1.3 |
0.815 |
1 |
0 |
0 |
0.040 |
Average: |
28.4 |
-1.3 |
0.819 |
1 |
0 |
0 |
0.040 |
45 |
119 |
|
[PO4]J:1101 |
3 |
1 |
194 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.9 |
-0.8 |
0.893 |
2 |
0 |
0 |
0.038 |
120 |
|
[PO4]B:1101 |
3 |
1 |
194 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
2375 |
28.7 |
-0.8 |
0.892 |
2 |
0 |
0 |
0.038 |
121 |
|
[PO4]D:1101 |
3 |
1 |
195 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
2379 |
28.6 |
-0.8 |
0.891 |
2 |
0 |
0 |
0.038 |
122 |
|
[PO4]L:1101 |
3 |
1 |
194 |
◊ |
V |
x,y,z |
1_555 |
2 |
1 |
2377 |
28.3 |
-0.8 |
0.890 |
2 |
0 |
0 |
0.038 |
123 |
|
[PO4]P:1101 |
3 |
1 |
194 |
◊ |
X |
x,y,z |
1_555 |
2 |
1 |
2376 |
28.2 |
-0.8 |
0.937 |
2 |
0 |
0 |
0.038 |
124 |
|
[PO4]F:1101 |
3 |
1 |
193 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
2376 |
27.9 |
-0.8 |
0.924 |
2 |
0 |
0 |
0.038 |
125 |
|
[PO4]N:1101 |
3 |
1 |
194 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
2378 |
27.9 |
-0.8 |
0.937 |
2 |
0 |
0 |
0.038 |
Average: |
28.4 |
-0.8 |
0.909 |
2 |
0 |
0 |
0.038 |
46 |
126 |
|
A |
3 |
1 |
9742 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
5 |
1 |
25005 |
20.5 |
0.1 |
0.588 |
0 |
0 |
0 |
0.000 |
47 |
127 |
|
F |
5 |
2 |
24977 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
25005 |
20.3 |
-0.6 |
0.078 |
0 |
0 |
0 |
0.000 |
48 |
128 |
|
N |
3 |
2 |
24951 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
9742 |
14.5 |
0.1 |
0.638 |
0 |
0 |
0 |
0.000 |
129 |
|
F |
2 |
1 |
24977 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9793 |
3.0 |
0.0 |
0.636 |
0 |
0 |
0 |
0.000 |
Average: |
8.7 |
0.0 |
0.637 |
0 |
0 |
0 |
0.000 |
49 |
130 |
|
H |
2 |
2 |
24855 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
9749 |
7.0 |
0.2 |
0.755 |
0 |
0 |
0 |
0.000 |
50 |
131 |
|
P |
2 |
1 |
24968 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
9740 |
6.9 |
0.0 |
0.632 |
0 |
0 |
0 |
0.000 |
51 |
132 |
|
J |
2 |
2 |
24971 |
◊ |
P |
x,y,z-1 |
1_554 |
2 |
2 |
24968 |
6.7 |
-0.2 |
0.433 |
0 |
0 |
0 |
0.000 |
52 |
133 |
|
[PO4]P:1103 |
2 |
1 |
197 |
f |
[PO4]P:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
6.3 |
-0.7 |
0.876 |
0 |
0 |
0 |
0.015 |
134 |
|
[PO4]L:1103 |
2 |
1 |
194 |
f |
[PO4]L:1102 |
x,y,z |
1_555 |
1 |
1 |
196 |
6.3 |
-0.7 |
0.876 |
0 |
0 |
0 |
0.015 |
135 |
|
[PO4]N:1103 |
2 |
1 |
194 |
f |
[PO4]N:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
6.1 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.015 |
136 |
|
[PO4]F:1103 |
2 |
1 |
193 |
f |
[PO4]F:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
5.8 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.015 |
137 |
|
[PO4]B:1103 |
2 |
1 |
193 |
f |
[PO4]B:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
5.7 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.015 |
138 |
|
[PO4]D:1103 |
3 |
1 |
194 |
f |
[PO4]D:1102 |
x,y,z |
1_555 |
1 |
1 |
195 |
5.4 |
-0.6 |
0.891 |
0 |
0 |
0 |
0.015 |
139 |
|
[PO4]J:1103 |
2 |
1 |
195 |
f |
[PO4]J:1102 |
x,y,z |
1_555 |
1 |
1 |
196 |
5.2 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.015 |
Average: |
5.8 |
-0.6 |
0.878 |
0 |
0 |
0 |
0.015 |
53 |
140 |
|
H |
1 |
1 |
24855 |
◊ |
W |
x-1,y,z |
1_455 |
1 |
1 |
2378 |
5.5 |
0.2 |
0.787 |
0 |
0 |
0 |
0.000 |
54 |
141 |
|
A |
1 |
1 |
9742 |
◊ |
G |
-x,y-1/2,-z |
2_545 |
2 |
1 |
9836 |
5.0 |
0.2 |
0.741 |
0 |
0 |
0 |
0.000 |
55 |
142 |
|
H |
1 |
1 |
24855 |
◊ |
O |
x-1,y,z-1 |
1_454 |
1 |
1 |
9826 |
0.6 |
-0.0 |
0.618 |
0 |
0 |
0 |
0.000 |
|