## |
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 |
|
R |
223 |
58 |
11093 |
◊ |
Q |
x,y,z |
1_555 |
221 |
60 |
11089 |
1937.5 |
-19.2 |
0.147 |
17 |
0 |
0 |
0.178 |
2 |
|
D |
221 |
58 |
11109 |
◊ |
C |
x,y,z |
1_555 |
221 |
58 |
11095 |
1937.4 |
-19.3 |
0.142 |
18 |
0 |
0 |
0.178 |
3 |
|
B |
225 |
58 |
11091 |
◊ |
A |
x,y,z |
1_555 |
221 |
58 |
11084 |
1935.6 |
-20.1 |
0.125 |
17 |
0 |
0 |
0.178 |
4 |
|
H |
219 |
57 |
11105 |
◊ |
G |
x,y,z |
1_555 |
225 |
57 |
11091 |
1928.4 |
-19.3 |
0.147 |
17 |
0 |
0 |
0.178 |
5 |
|
L |
224 |
59 |
11082 |
◊ |
K |
x,y,z |
1_555 |
223 |
60 |
11097 |
1928.4 |
-20.6 |
0.117 |
17 |
0 |
0 |
0.178 |
6 |
|
P |
226 |
59 |
11089 |
◊ |
O |
x,y,z |
1_555 |
222 |
58 |
11117 |
1927.2 |
-19.2 |
0.146 |
17 |
0 |
0 |
0.178 |
7 |
|
F |
222 |
59 |
11092 |
◊ |
E |
x,y,z |
1_555 |
219 |
58 |
11099 |
1926.3 |
-19.1 |
0.149 |
16 |
0 |
0 |
0.178 |
8 |
|
J |
223 |
58 |
11091 |
◊ |
I |
x,y,z |
1_555 |
221 |
59 |
11115 |
1923.5 |
-19.9 |
0.128 |
18 |
0 |
0 |
0.178 |
9 |
|
N |
222 |
59 |
11104 |
◊ |
M |
x,y,z |
1_555 |
225 |
59 |
11091 |
1916.2 |
-19.0 |
0.151 |
16 |
0 |
0 |
0.178 |
Average: |
1928.9 |
-19.5 |
0.139 |
17 |
0 |
0 |
0.178 |
2 |
10 |
|
I |
99 |
32 |
11115 |
◊ |
H |
x,y,z |
1_555 |
99 |
33 |
11105 |
998.3 |
-23.7 |
0.000 |
2 |
0 |
0 |
0.574 |
11 |
|
C |
101 |
33 |
11095 |
◊ |
B |
x,y,z |
1_555 |
100 |
33 |
11091 |
996.1 |
-23.7 |
0.000 |
2 |
0 |
0 |
0.574 |
12 |
|
K |
102 |
32 |
11097 |
◊ |
J |
x,y,z |
1_555 |
100 |
33 |
11091 |
993.3 |
-23.5 |
0.001 |
2 |
0 |
0 |
0.574 |
13 |
|
O |
100 |
33 |
11117 |
◊ |
N |
x,y,z |
1_555 |
97 |
32 |
11104 |
992.6 |
-23.7 |
0.000 |
2 |
0 |
0 |
0.574 |
14 |
|
L |
99 |
33 |
11082 |
◊ |
G |
x,y,z |
1_555 |
100 |
32 |
11091 |
991.1 |
-23.7 |
0.000 |
2 |
0 |
0 |
0.574 |
15 |
|
F |
99 |
33 |
11092 |
◊ |
A |
x,y,z |
1_555 |
100 |
33 |
11084 |
986.0 |
-23.6 |
0.000 |
2 |
0 |
0 |
0.574 |
16 |
|
Q |
98 |
32 |
11089 |
◊ |
P |
x,y,z |
1_555 |
99 |
33 |
11089 |
984.8 |
-23.5 |
0.000 |
2 |
0 |
0 |
0.574 |
17 |
|
E |
99 |
32 |
11099 |
◊ |
D |
x,y,z |
1_555 |
100 |
33 |
11109 |
983.8 |
-23.5 |
0.001 |
2 |
0 |
0 |
0.574 |
18 |
|
R |
97 |
32 |
11093 |
◊ |
M |
x,y,z |
1_555 |
97 |
32 |
11091 |
978.8 |
-23.5 |
0.000 |
2 |
0 |
0 |
0.574 |
Average: |
989.4 |
-23.6 |
0.000 |
2 |
0 |
0 |
0.574 |
3 |
19 |
|
A |
36 |
8 |
11084 |
◊ |
N |
-x+1,y-1/2,-z+1 |
2_646 |
41 |
14 |
11104 |
326.5 |
-0.5 |
0.663 |
2 |
0 |
0 |
0.000 |
4 |
20 |
|
L |
33 |
12 |
11082 |
◊ |
H |
-x+1,y-1/2,-z+2 |
2_647 |
37 |
10 |
11105 |
316.9 |
2.2 |
0.854 |
2 |
2 |
0 |
0.000 |
5 |
21 |
|
M |
33 |
10 |
11091 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
36 |
11 |
11092 |
284.1 |
0.7 |
0.754 |
1 |
0 |
0 |
0.000 |
6 |
22 |
|
C |
28 |
9 |
11095 |
◊ |
L |
x-1,y,z-1 |
1_454 |
28 |
9 |
11082 |
260.3 |
1.3 |
0.733 |
2 |
0 |
0 |
0.000 |
7 |
23 |
|
M |
29 |
13 |
11091 |
◊ |
K |
x,y,z |
1_555 |
33 |
11 |
11097 |
247.9 |
1.7 |
0.799 |
0 |
0 |
0 |
0.000 |
8 |
24 |
|
C |
29 |
8 |
11095 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
30 |
8 |
11109 |
247.8 |
0.9 |
0.774 |
2 |
0 |
0 |
0.000 |
9 |
25 |
|
C |
25 |
9 |
11095 |
◊ |
K |
x-1,y,z-1 |
1_454 |
30 |
11 |
11097 |
239.0 |
-0.6 |
0.611 |
3 |
3 |
0 |
0.000 |
10 |
26 |
|
E |
25 |
7 |
11099 |
◊ |
G |
x,y,z-1 |
1_554 |
28 |
10 |
11091 |
229.7 |
-1.3 |
0.528 |
2 |
1 |
0 |
0.000 |
11 |
27 |
|
O |
26 |
8 |
11117 |
◊ |
J |
-x+1,y-1/2,-z+1 |
2_646 |
25 |
7 |
11091 |
226.2 |
0.6 |
0.697 |
1 |
0 |
0 |
0.000 |
12 |
28 |
|
[THM]F:2062 |
17 |
1 |
400 |
f |
F |
x,y,z |
1_555 |
39 |
17 |
11092 |
219.8 |
2.4 |
0.647 |
5 |
0 |
0 |
0.010 |
29 |
|
[THM]P:2162 |
17 |
1 |
399 |
f |
P |
x,y,z |
1_555 |
37 |
17 |
11089 |
219.4 |
2.4 |
0.635 |
4 |
0 |
0 |
0.010 |
30 |
|
[THM]D:2042 |
17 |
1 |
402 |
f |
D |
x,y,z |
1_555 |
38 |
18 |
11109 |
218.5 |
2.4 |
0.618 |
5 |
0 |
0 |
0.010 |
31 |
|
[THM]R:2182 |
17 |
1 |
394 |
f |
R |
x,y,z |
1_555 |
39 |
17 |
11093 |
218.4 |
2.2 |
0.637 |
5 |
0 |
0 |
0.010 |
32 |
|
[THM]M:2132 |
17 |
1 |
396 |
f |
M |
x,y,z |
1_555 |
41 |
18 |
11091 |
218.3 |
2.3 |
0.634 |
4 |
0 |
0 |
0.010 |
33 |
|
[THM]I:2092 |
17 |
1 |
399 |
f |
I |
x,y,z |
1_555 |
39 |
18 |
11115 |
218.1 |
2.2 |
0.606 |
5 |
0 |
0 |
0.010 |
34 |
|
[THM]E:2052 |
17 |
1 |
398 |
f |
E |
x,y,z |
1_555 |
38 |
18 |
11099 |
217.9 |
2.1 |
0.593 |
4 |
0 |
0 |
0.010 |
35 |
|
[THM]H:2082 |
17 |
1 |
399 |
f |
H |
x,y,z |
1_555 |
40 |
18 |
11105 |
217.7 |
1.8 |
0.558 |
5 |
0 |
0 |
0.010 |
36 |
|
[THM]N:2142 |
17 |
1 |
397 |
f |
N |
x,y,z |
1_555 |
37 |
18 |
11104 |
217.4 |
2.2 |
0.616 |
4 |
0 |
0 |
0.010 |
37 |
|
[THM]B:2022 |
17 |
1 |
398 |
f |
B |
x,y,z |
1_555 |
38 |
18 |
11091 |
217.3 |
2.0 |
0.601 |
4 |
0 |
0 |
0.010 |
38 |
|
[THM]J:2102 |
17 |
1 |
399 |
f |
J |
x,y,z |
1_555 |
37 |
17 |
11091 |
217.2 |
2.2 |
0.626 |
4 |
0 |
0 |
0.010 |
39 |
|
[THM]C:2032 |
17 |
1 |
397 |
f |
C |
x,y,z |
1_555 |
40 |
17 |
11095 |
217.1 |
2.2 |
0.627 |
5 |
0 |
0 |
0.010 |
40 |
|
[THM]A:2012 |
17 |
1 |
394 |
f |
A |
x,y,z |
1_555 |
38 |
18 |
11084 |
216.3 |
1.9 |
0.528 |
5 |
0 |
0 |
0.010 |
41 |
|
[THM]K:2112 |
17 |
1 |
390 |
f |
K |
x,y,z |
1_555 |
38 |
17 |
11097 |
216.0 |
2.1 |
0.578 |
4 |
0 |
0 |
0.010 |
42 |
|
[THM]G:2072 |
17 |
1 |
394 |
f |
G |
x,y,z |
1_555 |
38 |
18 |
11091 |
215.8 |
2.3 |
0.643 |
4 |
0 |
0 |
0.010 |
43 |
|
[THM]L:2122 |
17 |
1 |
392 |
f |
L |
x,y,z |
1_555 |
38 |
17 |
11082 |
213.9 |
2.3 |
0.625 |
5 |
0 |
0 |
0.010 |
44 |
|
[THM]Q:2172 |
17 |
1 |
395 |
f |
Q |
x,y,z |
1_555 |
38 |
16 |
11089 |
213.7 |
2.1 |
0.590 |
5 |
0 |
0 |
0.010 |
Average: |
217.2 |
2.2 |
0.610 |
5 |
0 |
0 |
0.010 |
13 |
45 |
|
[THM]O:2152 |
17 |
1 |
395 |
f |
O |
x,y,z |
1_555 |
39 |
17 |
11117 |
217.1 |
2.2 |
0.611 |
5 |
0 |
0 |
0.001 |
14 |
46 |
|
B |
24 |
6 |
11091 |
◊ |
Q |
x-1,y,z |
1_455 |
24 |
6 |
11089 |
204.3 |
-0.9 |
0.573 |
0 |
0 |
0 |
0.000 |
15 |
47 |
|
M |
21 |
5 |
11091 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
24 |
7 |
11091 |
194.7 |
-0.8 |
0.575 |
0 |
0 |
0 |
0.000 |
16 |
48 |
|
O |
22 |
8 |
11117 |
◊ |
M |
x,y,z |
1_555 |
15 |
4 |
11091 |
193.1 |
1.4 |
0.714 |
4 |
1 |
0 |
0.007 |
49 |
|
E |
15 |
4 |
11099 |
◊ |
A |
x,y,z |
1_555 |
21 |
8 |
11084 |
192.6 |
1.6 |
0.714 |
4 |
1 |
0 |
0.007 |
50 |
|
F |
15 |
4 |
11092 |
◊ |
D |
x,y,z |
1_555 |
22 |
8 |
11109 |
191.9 |
1.5 |
0.719 |
4 |
1 |
0 |
0.007 |
51 |
|
F |
22 |
8 |
11092 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
11091 |
189.8 |
1.4 |
0.715 |
4 |
1 |
0 |
0.007 |
52 |
|
R |
22 |
8 |
11093 |
◊ |
N |
x,y,z |
1_555 |
15 |
4 |
11104 |
189.0 |
1.5 |
0.725 |
4 |
1 |
0 |
0.007 |
53 |
|
D |
15 |
4 |
11109 |
◊ |
B |
x,y,z |
1_555 |
23 |
8 |
11091 |
188.8 |
1.4 |
0.719 |
5 |
1 |
0 |
0.007 |
54 |
|
Q |
15 |
4 |
11089 |
◊ |
M |
x,y,z |
1_555 |
23 |
8 |
11091 |
188.8 |
1.3 |
0.715 |
3 |
1 |
0 |
0.007 |
55 |
|
R |
16 |
4 |
11093 |
◊ |
P |
x,y,z |
1_555 |
22 |
8 |
11089 |
187.9 |
1.4 |
0.713 |
5 |
1 |
0 |
0.007 |
56 |
|
K |
23 |
8 |
11097 |
◊ |
I |
x,y,z |
1_555 |
15 |
4 |
11115 |
187.8 |
1.5 |
0.716 |
4 |
1 |
0 |
0.007 |
57 |
|
L |
23 |
8 |
11082 |
◊ |
H |
x,y,z |
1_555 |
15 |
4 |
11105 |
187.2 |
1.4 |
0.716 |
4 |
1 |
0 |
0.007 |
58 |
|
L |
15 |
4 |
11082 |
◊ |
J |
x,y,z |
1_555 |
22 |
8 |
11091 |
186.9 |
1.4 |
0.713 |
5 |
1 |
0 |
0.007 |
59 |
|
I |
22 |
8 |
11115 |
◊ |
G |
x,y,z |
1_555 |
15 |
4 |
11091 |
186.2 |
1.3 |
0.706 |
3 |
1 |
0 |
0.007 |
60 |
|
J |
15 |
4 |
11091 |
◊ |
H |
x,y,z |
1_555 |
23 |
8 |
11105 |
185.8 |
1.5 |
0.733 |
5 |
1 |
0 |
0.007 |
61 |
|
Q |
23 |
8 |
11089 |
◊ |
O |
x,y,z |
1_555 |
15 |
4 |
11117 |
185.7 |
1.4 |
0.714 |
5 |
1 |
0 |
0.007 |
62 |
|
P |
15 |
4 |
11089 |
◊ |
N |
x,y,z |
1_555 |
22 |
8 |
11104 |
185.3 |
1.4 |
0.721 |
4 |
1 |
0 |
0.007 |
63 |
|
C |
23 |
8 |
11095 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
11084 |
184.8 |
1.4 |
0.721 |
5 |
1 |
0 |
0.007 |
64 |
|
E |
22 |
8 |
11099 |
◊ |
C |
x,y,z |
1_555 |
15 |
4 |
11095 |
184.3 |
1.3 |
0.711 |
3 |
1 |
0 |
0.007 |
65 |
|
K |
15 |
4 |
11097 |
◊ |
G |
x,y,z |
1_555 |
24 |
8 |
11091 |
183.4 |
1.3 |
0.723 |
4 |
1 |
0 |
0.007 |
Average: |
187.8 |
1.4 |
0.717 |
4 |
1 |
0 |
0.007 |
17 |
66 |
|
G |
22 |
6 |
11091 |
◊ |
H |
-x+1,y-1/2,-z+2 |
2_647 |
26 |
9 |
11105 |
184.8 |
-0.8 |
0.570 |
1 |
0 |
0 |
0.000 |
18 |
67 |
|
E |
25 |
7 |
11099 |
◊ |
H |
x,y,z-1 |
1_554 |
19 |
6 |
11105 |
154.8 |
1.2 |
0.780 |
2 |
4 |
0 |
0.000 |
19 |
68 |
|
G |
19 |
7 |
11091 |
◊ |
L |
-x+1,y-1/2,-z+2 |
2_647 |
21 |
7 |
11082 |
154.1 |
1.2 |
0.796 |
2 |
0 |
0 |
0.000 |
20 |
69 |
|
O |
16 |
4 |
11117 |
◊ |
F |
x,y,z |
1_555 |
19 |
8 |
11092 |
146.1 |
-1.5 |
0.427 |
2 |
0 |
0 |
0.000 |
21 |
70 |
|
I |
17 |
5 |
11115 |
◊ |
Q |
x-1,y,z |
1_455 |
16 |
6 |
11089 |
133.8 |
1.3 |
0.798 |
0 |
0 |
0 |
0.000 |
22 |
71 |
|
O |
17 |
5 |
11117 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
5 |
11115 |
115.7 |
0.8 |
0.772 |
1 |
0 |
0 |
0.000 |
23 |
72 |
|
R |
11 |
5 |
11093 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
15 |
7 |
11091 |
108.3 |
0.7 |
0.765 |
0 |
0 |
0 |
0.000 |
24 |
73 |
|
K |
16 |
4 |
11097 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
2 |
11099 |
106.1 |
1.3 |
0.844 |
1 |
2 |
0 |
0.000 |
25 |
74 |
|
J |
13 |
6 |
11091 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
11084 |
90.0 |
1.0 |
0.779 |
1 |
0 |
0 |
0.000 |
26 |
75 |
|
[PO4]G:2071 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
18 |
8 |
11091 |
87.0 |
-5.6 |
0.741 |
8 |
0 |
0 |
0.208 |
76 |
|
[PO4]M:2131 |
5 |
1 |
188 |
f |
M |
x,y,z |
1_555 |
19 |
9 |
11091 |
85.5 |
-5.6 |
0.745 |
6 |
0 |
0 |
0.208 |
Average: |
86.3 |
-5.6 |
0.743 |
7 |
0 |
0 |
0.208 |
27 |
77 |
|
[PO4]N:2141 |
5 |
1 |
189 |
f |
N |
x,y,z |
1_555 |
19 |
10 |
11104 |
86.4 |
-5.6 |
0.757 |
8 |
0 |
0 |
0.386 |
78 |
|
[PO4]P:2161 |
5 |
1 |
189 |
f |
P |
x,y,z |
1_555 |
18 |
8 |
11089 |
85.9 |
-5.6 |
0.748 |
7 |
0 |
0 |
0.386 |
79 |
|
[PO4]Q:2171 |
5 |
1 |
189 |
f |
Q |
x,y,z |
1_555 |
18 |
9 |
11089 |
85.7 |
-5.5 |
0.753 |
6 |
0 |
0 |
0.386 |
80 |
|
[PO4]J:2101 |
5 |
1 |
188 |
f |
J |
x,y,z |
1_555 |
17 |
8 |
11091 |
85.1 |
-4.6 |
0.837 |
6 |
0 |
0 |
0.386 |
81 |
|
[PO4]F:2061 |
5 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
17 |
8 |
11092 |
84.1 |
-4.7 |
0.837 |
8 |
0 |
0 |
0.386 |
82 |
|
[PO4]K:2111 |
5 |
1 |
188 |
f |
K |
x,y,z |
1_555 |
19 |
9 |
11097 |
83.3 |
-5.4 |
0.748 |
8 |
0 |
0 |
0.386 |
83 |
|
[PO4]L:2121 |
5 |
1 |
188 |
f |
L |
x,y,z |
1_555 |
19 |
10 |
11082 |
83.3 |
-4.6 |
0.835 |
8 |
0 |
0 |
0.386 |
84 |
|
[PO4]A:2011 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
11084 |
82.7 |
-5.5 |
0.742 |
8 |
0 |
0 |
0.386 |
Average: |
84.6 |
-5.2 |
0.782 |
7 |
0 |
0 |
0.386 |
28 |
85 |
|
[THM]H:2082 |
9 |
1 |
399 |
◊ |
G |
x,y,z |
1_555 |
11 |
4 |
11091 |
86.1 |
1.4 |
0.613 |
1 |
0 |
0 |
0.005 |
86 |
|
[THM]L:2122 |
7 |
1 |
392 |
◊ |
K |
x,y,z |
1_555 |
11 |
4 |
11097 |
84.8 |
0.1 |
0.452 |
1 |
0 |
0 |
0.005 |
87 |
|
[THM]A:2012 |
8 |
1 |
394 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
11091 |
82.5 |
1.5 |
0.603 |
1 |
0 |
0 |
0.005 |
88 |
|
[THM]J:2102 |
9 |
1 |
399 |
◊ |
I |
x,y,z |
1_555 |
11 |
4 |
11115 |
81.7 |
-0.0 |
0.420 |
1 |
0 |
0 |
0.005 |
89 |
|
[THM]D:2042 |
8 |
1 |
402 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
11095 |
81.7 |
1.2 |
0.563 |
1 |
0 |
0 |
0.005 |
90 |
|
[THM]E:2052 |
9 |
1 |
398 |
◊ |
F |
x,y,z |
1_555 |
11 |
4 |
11092 |
81.0 |
1.3 |
0.600 |
1 |
0 |
0 |
0.005 |
91 |
|
[THM]I:2092 |
9 |
1 |
399 |
◊ |
J |
x,y,z |
1_555 |
11 |
4 |
11091 |
80.7 |
0.2 |
0.453 |
1 |
0 |
0 |
0.005 |
92 |
|
[THM]F:2062 |
8 |
1 |
400 |
◊ |
E |
x,y,z |
1_555 |
11 |
4 |
11099 |
80.0 |
-0.0 |
0.430 |
1 |
0 |
0 |
0.005 |
93 |
|
[THM]M:2132 |
8 |
1 |
396 |
◊ |
N |
x,y,z |
1_555 |
11 |
4 |
11104 |
79.8 |
0.0 |
0.436 |
1 |
0 |
0 |
0.005 |
94 |
|
[THM]G:2072 |
9 |
1 |
394 |
◊ |
H |
x,y,z |
1_555 |
11 |
4 |
11105 |
79.2 |
0.1 |
0.455 |
1 |
0 |
0 |
0.005 |
95 |
|
[THM]B:2022 |
8 |
1 |
398 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
11084 |
79.1 |
1.4 |
0.640 |
1 |
0 |
0 |
0.005 |
96 |
|
[THM]P:2162 |
8 |
1 |
399 |
◊ |
O |
x,y,z |
1_555 |
11 |
4 |
11117 |
78.9 |
-0.3 |
0.391 |
1 |
0 |
0 |
0.005 |
97 |
|
[THM]K:2112 |
8 |
1 |
390 |
◊ |
L |
x,y,z |
1_555 |
11 |
4 |
11082 |
78.6 |
1.5 |
0.620 |
0 |
0 |
0 |
0.005 |
98 |
|
[THM]N:2142 |
8 |
1 |
397 |
◊ |
M |
x,y,z |
1_555 |
10 |
4 |
11091 |
78.5 |
0.2 |
0.449 |
1 |
0 |
0 |
0.005 |
99 |
|
[THM]R:2182 |
8 |
1 |
394 |
◊ |
Q |
x,y,z |
1_555 |
10 |
4 |
11089 |
77.8 |
-0.1 |
0.429 |
1 |
0 |
0 |
0.005 |
Average: |
80.7 |
0.6 |
0.504 |
1 |
0 |
0 |
0.005 |
29 |
100 |
|
[PO4]C:2031 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
11095 |
85.5 |
-5.5 |
0.754 |
6 |
0 |
0 |
0.364 |
101 |
|
[PO4]B:2021 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
19 |
10 |
11091 |
82.5 |
-4.7 |
0.833 |
6 |
0 |
0 |
0.364 |
Average: |
84.0 |
-5.1 |
0.793 |
6 |
0 |
0 |
0.364 |
30 |
102 |
|
[PO4]O:2151 |
5 |
1 |
188 |
f |
O |
x,y,z |
1_555 |
17 |
8 |
11117 |
85.4 |
-5.6 |
0.748 |
7 |
0 |
0 |
0.198 |
103 |
|
[PO4]I:2091 |
5 |
1 |
189 |
f |
I |
x,y,z |
1_555 |
18 |
9 |
11115 |
85.3 |
-5.6 |
0.741 |
6 |
0 |
0 |
0.198 |
104 |
|
[PO4]E:2051 |
5 |
1 |
188 |
f |
E |
x,y,z |
1_555 |
18 |
9 |
11099 |
85.1 |
-5.5 |
0.747 |
7 |
0 |
0 |
0.198 |
Average: |
85.2 |
-5.5 |
0.745 |
7 |
0 |
0 |
0.198 |
31 |
105 |
|
[PO4]H:2081 |
5 |
1 |
187 |
f |
H |
x,y,z |
1_555 |
18 |
9 |
11105 |
84.8 |
-5.6 |
0.756 |
5 |
0 |
0 |
0.178 |
32 |
106 |
|
[PO4]R:2181 |
5 |
1 |
190 |
f |
R |
x,y,z |
1_555 |
18 |
9 |
11093 |
83.5 |
-4.8 |
0.836 |
9 |
0 |
0 |
0.201 |
33 |
107 |
|
[PO4]D:2041 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
19 |
10 |
11109 |
82.5 |
-5.5 |
0.751 |
6 |
0 |
0 |
0.188 |
34 |
108 |
|
[THM]C:2032 |
9 |
1 |
397 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
11109 |
81.7 |
-0.1 |
0.389 |
1 |
0 |
0 |
0.004 |
109 |
|
[THM]Q:2172 |
9 |
1 |
395 |
◊ |
R |
x,y,z |
1_555 |
11 |
4 |
11093 |
80.9 |
0.2 |
0.448 |
1 |
0 |
0 |
0.004 |
110 |
|
[THM]O:2152 |
8 |
1 |
395 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
11089 |
79.9 |
-0.1 |
0.413 |
1 |
0 |
0 |
0.004 |
Average: |
80.8 |
-0.0 |
0.417 |
1 |
0 |
0 |
0.004 |
35 |
111 |
|
[K]I:3005 |
1 |
1 |
216 |
◊ |
I |
x,y,z |
1_555 |
15 |
5 |
11115 |
79.9 |
-55.4 |
0.000 |
0 |
0 |
0 |
0.693 |
112 |
|
[K]O:3009 |
1 |
1 |
216 |
◊ |
O |
x,y,z |
1_555 |
14 |
5 |
11117 |
79.6 |
-54.5 |
0.000 |
0 |
0 |
0 |
0.693 |
113 |
|
[K]M:3007 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
14 |
5 |
11091 |
79.5 |
-54.7 |
0.000 |
0 |
0 |
0 |
0.693 |
114 |
|
[K]C:3002 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
11109 |
79.5 |
-54.8 |
0.000 |
0 |
0 |
0 |
0.693 |
115 |
|
[K]K:3006 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
15 |
6 |
11097 |
79.4 |
-55.3 |
0.000 |
0 |
0 |
0 |
0.693 |
116 |
|
[K]G:3004 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
15 |
6 |
11105 |
79.4 |
-53.7 |
0.000 |
0 |
0 |
0 |
0.693 |
117 |
|
[K]A:3001 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
16 |
5 |
11084 |
79.3 |
-54.6 |
0.000 |
0 |
0 |
0 |
0.693 |
118 |
|
[K]Q:3008 |
1 |
1 |
216 |
◊ |
R |
x,y,z |
1_555 |
15 |
6 |
11093 |
79.0 |
-54.2 |
0.000 |
0 |
0 |
0 |
0.693 |
119 |
|
[K]G:3004 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
14 |
5 |
11091 |
78.8 |
-54.3 |
0.000 |
0 |
0 |
0 |
0.693 |
120 |
|
[K]A:3001 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
11091 |
78.7 |
-53.4 |
0.000 |
0 |
0 |
0 |
0.693 |
121 |
|
[K]F:3003 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
15 |
6 |
11099 |
78.6 |
-54.0 |
0.000 |
0 |
0 |
0 |
0.693 |
122 |
|
[K]O:3009 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
14 |
5 |
11089 |
78.6 |
-53.5 |
0.000 |
0 |
0 |
0 |
0.693 |
123 |
|
[K]F:3003 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
14 |
5 |
11092 |
78.4 |
-54.0 |
0.000 |
0 |
0 |
0 |
0.693 |
124 |
|
[K]M:3007 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
14 |
5 |
11104 |
78.4 |
-53.3 |
0.000 |
0 |
0 |
0 |
0.693 |
125 |
|
[K]Q:3008 |
1 |
1 |
216 |
◊ |
Q |
x,y,z |
1_555 |
14 |
5 |
11089 |
78.4 |
-53.7 |
0.000 |
0 |
0 |
0 |
0.693 |
126 |
|
[K]C:3002 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
11095 |
78.2 |
-53.2 |
0.000 |
0 |
0 |
0 |
0.693 |
127 |
|
[K]I:3005 |
1 |
1 |
216 |
◊ |
J |
x,y,z |
1_555 |
15 |
5 |
11091 |
78.1 |
-52.5 |
0.000 |
0 |
0 |
0 |
0.693 |
128 |
|
[K]K:3006 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
15 |
6 |
11082 |
77.8 |
-52.7 |
0.000 |
0 |
0 |
0 |
0.693 |
Average: |
78.9 |
-54.0 |
0.000 |
0 |
0 |
0 |
0.693 |
36 |
129 |
|
D |
13 |
4 |
11109 |
◊ |
M |
x-1,y,z-1 |
1_454 |
15 |
5 |
11091 |
76.9 |
0.5 |
0.655 |
0 |
0 |
0 |
0.000 |
37 |
130 |
|
N |
6 |
3 |
11104 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
4 |
11092 |
76.0 |
1.4 |
0.860 |
0 |
0 |
0 |
0.000 |
38 |
131 |
|
B |
8 |
2 |
11091 |
◊ |
R |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
4 |
11093 |
66.4 |
-0.4 |
0.490 |
0 |
0 |
0 |
0.000 |
39 |
132 |
|
I |
8 |
4 |
11115 |
◊ |
P |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
4 |
11089 |
65.9 |
0.4 |
0.682 |
0 |
0 |
0 |
0.000 |
40 |
133 |
|
D |
7 |
2 |
11109 |
◊ |
R |
x-1,y,z-1 |
1_454 |
7 |
2 |
11093 |
64.8 |
-0.5 |
0.496 |
0 |
1 |
0 |
0.000 |
41 |
134 |
|
I |
8 |
4 |
11115 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
11084 |
54.4 |
-0.4 |
0.537 |
1 |
1 |
0 |
0.000 |
42 |
135 |
|
A |
8 |
3 |
11084 |
◊ |
P |
-x+1,y-1/2,-z+1 |
2_646 |
13 |
5 |
11089 |
53.8 |
0.5 |
0.744 |
1 |
0 |
0 |
0.000 |
43 |
136 |
|
P |
3 |
1 |
11089 |
◊ |
L |
x,y,z-1 |
1_554 |
9 |
4 |
11082 |
51.8 |
-0.3 |
0.427 |
0 |
0 |
0 |
0.000 |
44 |
137 |
|
N |
8 |
3 |
11104 |
◊ |
K |
x,y,z |
1_555 |
7 |
3 |
11097 |
48.6 |
0.1 |
0.567 |
0 |
0 |
0 |
0.000 |
45 |
138 |
|
P |
10 |
3 |
11089 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
6 |
2 |
11115 |
42.1 |
-0.7 |
0.470 |
0 |
0 |
0 |
0.000 |
46 |
139 |
|
[THM]D:2042 |
5 |
1 |
402 |
f |
[PO4]D:2041 |
x,y,z |
1_555 |
4 |
1 |
189 |
37.6 |
-1.6 |
0.606 |
0 |
0 |
0 |
0.037 |
47 |
140 |
|
[PO4]G:2071 |
3 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
11105 |
37.3 |
-0.3 |
0.938 |
3 |
0 |
0 |
0.020 |
141 |
|
[PO4]K:2111 |
4 |
1 |
188 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
11082 |
37.1 |
-0.3 |
0.977 |
3 |
0 |
0 |
0.020 |
142 |
|
[PO4]A:2011 |
4 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
11091 |
36.2 |
-0.3 |
0.977 |
3 |
0 |
0 |
0.020 |
143 |
|
[PO4]P:2161 |
3 |
1 |
189 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
11117 |
36.1 |
-0.3 |
0.933 |
3 |
0 |
0 |
0.020 |
144 |
|
[PO4]F:2061 |
3 |
1 |
188 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11099 |
35.9 |
-0.4 |
0.930 |
3 |
0 |
0 |
0.020 |
145 |
|
[PO4]L:2121 |
3 |
1 |
188 |
◊ |
K |
x,y,z |
1_555 |
2 |
1 |
11097 |
35.8 |
-0.2 |
0.938 |
3 |
0 |
0 |
0.020 |
146 |
|
[PO4]Q:2171 |
3 |
1 |
189 |
◊ |
R |
x,y,z |
1_555 |
3 |
1 |
11093 |
35.0 |
-0.4 |
0.930 |
2 |
0 |
0 |
0.020 |
Average: |
36.2 |
-0.3 |
0.946 |
3 |
0 |
0 |
0.020 |
48 |
147 |
|
[PO4]E:2051 |
3 |
1 |
188 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
11092 |
36.8 |
-0.2 |
0.935 |
2 |
0 |
0 |
0.007 |
49 |
148 |
|
[THM]B:2022 |
6 |
1 |
398 |
f |
[PO4]B:2021 |
x,y,z |
1_555 |
4 |
1 |
187 |
36.5 |
-1.5 |
0.647 |
0 |
0 |
0 |
0.034 |
50 |
149 |
|
[PO4]J:2101 |
3 |
1 |
188 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
11115 |
36.3 |
-0.3 |
0.933 |
2 |
0 |
0 |
0.010 |
150 |
|
[PO4]N:2141 |
3 |
1 |
189 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
11091 |
33.6 |
-0.2 |
0.937 |
3 |
0 |
0 |
0.010 |
Average: |
35.0 |
-0.3 |
0.935 |
3 |
0 |
0 |
0.010 |
51 |
151 |
|
[PO4]O:2151 |
3 |
1 |
188 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
11089 |
36.1 |
-0.4 |
0.936 |
2 |
0 |
0 |
0.008 |
52 |
152 |
|
[PO4]I:2091 |
4 |
1 |
189 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
11091 |
36.1 |
-0.4 |
0.970 |
2 |
0 |
0 |
0.008 |
53 |
153 |
|
[THM]C:2032 |
5 |
1 |
397 |
f |
[PO4]C:2031 |
x,y,z |
1_555 |
4 |
1 |
189 |
35.9 |
-1.5 |
0.653 |
0 |
0 |
0 |
0.037 |
154 |
|
[THM]J:2102 |
5 |
1 |
399 |
f |
[PO4]J:2101 |
x,y,z |
1_555 |
4 |
1 |
188 |
34.2 |
-1.6 |
0.589 |
0 |
0 |
0 |
0.037 |
155 |
|
[THM]M:2132 |
5 |
1 |
396 |
f |
[PO4]M:2131 |
x,y,z |
1_555 |
4 |
1 |
188 |
33.8 |
-1.3 |
0.653 |
0 |
0 |
0 |
0.037 |
Average: |
34.6 |
-1.5 |
0.632 |
0 |
0 |
0 |
0.037 |
54 |
156 |
|
[THM]N:2142 |
6 |
1 |
397 |
f |
[PO4]N:2141 |
x,y,z |
1_555 |
4 |
1 |
189 |
35.8 |
-1.6 |
0.572 |
0 |
0 |
0 |
0.066 |
157 |
|
[THM]Q:2172 |
5 |
1 |
395 |
f |
[PO4]Q:2171 |
x,y,z |
1_555 |
4 |
1 |
189 |
35.3 |
-1.3 |
0.695 |
0 |
0 |
0 |
0.066 |
158 |
|
[THM]A:2012 |
5 |
1 |
394 |
f |
[PO4]A:2011 |
x,y,z |
1_555 |
4 |
1 |
188 |
35.0 |
-1.4 |
0.612 |
0 |
0 |
0 |
0.066 |
159 |
|
[THM]L:2122 |
6 |
1 |
392 |
f |
[PO4]L:2121 |
x,y,z |
1_555 |
4 |
1 |
188 |
35.0 |
-1.6 |
0.551 |
0 |
0 |
0 |
0.066 |
160 |
|
[THM]K:2112 |
5 |
1 |
390 |
f |
[PO4]K:2111 |
x,y,z |
1_555 |
4 |
1 |
188 |
34.0 |
-1.5 |
0.585 |
0 |
0 |
0 |
0.066 |
161 |
|
[THM]F:2062 |
5 |
1 |
400 |
f |
[PO4]F:2061 |
x,y,z |
1_555 |
4 |
1 |
188 |
33.4 |
-1.6 |
0.568 |
0 |
0 |
0 |
0.066 |
162 |
|
[THM]R:2182 |
5 |
1 |
394 |
f |
[PO4]R:2181 |
x,y,z |
1_555 |
4 |
1 |
190 |
31.9 |
-1.5 |
0.608 |
0 |
0 |
0 |
0.066 |
Average: |
34.3 |
-1.5 |
0.599 |
0 |
0 |
0 |
0.066 |
55 |
163 |
|
[PO4]C:2031 |
3 |
1 |
189 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11109 |
35.4 |
-0.4 |
0.935 |
2 |
0 |
0 |
0.008 |
56 |
164 |
|
[THM]E:2052 |
6 |
1 |
398 |
f |
[PO4]E:2051 |
x,y,z |
1_555 |
4 |
1 |
188 |
35.2 |
-1.4 |
0.630 |
0 |
0 |
0 |
0.031 |
57 |
165 |
|
[PO4]R:2181 |
4 |
1 |
190 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
11089 |
35.1 |
-0.4 |
0.976 |
2 |
0 |
0 |
0.008 |
58 |
166 |
|
[PO4]M:2131 |
3 |
1 |
188 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
11104 |
34.8 |
-0.5 |
0.935 |
2 |
0 |
0 |
0.009 |
59 |
167 |
|
[THM]H:2082 |
6 |
1 |
399 |
f |
[PO4]H:2081 |
x,y,z |
1_555 |
4 |
1 |
187 |
34.7 |
-1.4 |
0.617 |
0 |
0 |
0 |
0.034 |
168 |
|
[THM]O:2152 |
5 |
1 |
395 |
f |
[PO4]O:2151 |
x,y,z |
1_555 |
4 |
1 |
188 |
34.1 |
-1.5 |
0.617 |
0 |
0 |
0 |
0.034 |
Average: |
34.4 |
-1.5 |
0.617 |
0 |
0 |
0 |
0.034 |
60 |
169 |
|
[PO4]B:2021 |
3 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11084 |
34.6 |
-0.2 |
0.937 |
2 |
0 |
0 |
0.007 |
61 |
170 |
|
[THM]P:2162 |
5 |
1 |
399 |
f |
[PO4]P:2161 |
x,y,z |
1_555 |
4 |
1 |
189 |
33.8 |
-1.5 |
0.601 |
0 |
0 |
0 |
0.034 |
62 |
171 |
|
[PO4]D:2041 |
3 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
11095 |
33.2 |
-0.4 |
0.936 |
1 |
0 |
0 |
0.006 |
63 |
172 |
|
[THM]I:2092 |
6 |
1 |
399 |
f |
[PO4]I:2091 |
x,y,z |
1_555 |
3 |
1 |
189 |
33.0 |
-1.3 |
0.600 |
0 |
0 |
0 |
0.030 |
64 |
173 |
|
[PO4]H:2081 |
3 |
1 |
187 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
11091 |
33.0 |
-0.2 |
0.937 |
2 |
0 |
0 |
0.007 |
65 |
174 |
|
[THM]G:2072 |
5 |
1 |
394 |
f |
[PO4]G:2071 |
x,y,z |
1_555 |
4 |
1 |
187 |
30.8 |
-1.2 |
0.666 |
0 |
0 |
0 |
0.027 |
66 |
175 |
|
A |
5 |
2 |
11084 |
◊ |
Q |
x-1,y,z |
1_455 |
4 |
2 |
11089 |
26.3 |
-0.1 |
0.590 |
0 |
0 |
0 |
0.000 |
67 |
176 |
|
I |
3 |
2 |
11115 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
11117 |
18.3 |
-0.1 |
0.606 |
0 |
0 |
0 |
0.000 |
68 |
177 |
|
B |
1 |
1 |
11091 |
◊ |
P |
x-1,y,z |
1_455 |
3 |
1 |
11089 |
17.3 |
0.9 |
0.893 |
0 |
0 |
0 |
0.000 |
69 |
178 |
|
D |
2 |
1 |
11109 |
x |
D |
-x,y-1/2,-z |
2_545 |
3 |
2 |
11109 |
16.1 |
0.2 |
0.739 |
0 |
0 |
0 |
0.000 |
70 |
179 |
|
J |
2 |
1 |
11091 |
◊ |
F |
x,y,z |
1_555 |
3 |
2 |
11092 |
14.4 |
-0.5 |
0.329 |
0 |
0 |
0 |
0.000 |
71 |
180 |
|
Q |
4 |
1 |
11089 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
2 |
11091 |
12.2 |
0.1 |
0.639 |
0 |
0 |
0 |
0.000 |
72 |
181 |
|
K |
2 |
1 |
11097 |
◊ |
H |
-x+1,y-1/2,-z+2 |
2_647 |
5 |
2 |
11105 |
11.0 |
0.1 |
0.659 |
0 |
0 |
0 |
0.000 |
73 |
182 |
|
E |
1 |
1 |
11099 |
◊ |
K |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
11097 |
9.2 |
0.0 |
0.586 |
0 |
0 |
0 |
0.000 |
74 |
183 |
|
F |
1 |
1 |
11092 |
◊ |
N |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
11104 |
8.8 |
0.5 |
0.885 |
0 |
0 |
0 |
0.000 |
75 |
184 |
|
N |
3 |
1 |
11104 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
11091 |
8.8 |
0.3 |
0.742 |
0 |
0 |
0 |
0.000 |
76 |
185 |
|
A |
1 |
1 |
11084 |
◊ |
R |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
11093 |
4.1 |
0.1 |
0.765 |
0 |
0 |
0 |
0.000 |
77 |
186 |
|
G |
1 |
1 |
11091 |
◊ |
J |
-x+1,y-1/2,-z+2 |
2_647 |
1 |
1 |
11091 |
2.4 |
0.1 |
0.753 |
0 |
0 |
0 |
0.000 |
|