| ## |
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 |
|
G |
74 |
23 |
6163 |
x |
D |
x,y,z |
1_555 |
80 |
22 |
6235 |
712.3 |
-3.9 |
0.579 |
12 |
0 |
0 |
0.204 |
2 |
|
D |
74 |
24 |
6235 |
x |
A |
x,y,z |
1_555 |
76 |
22 |
6202 |
708.8 |
-4.2 |
0.520 |
11 |
0 |
0 |
0.204 |
3 |
|
t |
73 |
23 |
6252 |
x |
t |
-y-1,x-y,z |
2_455 |
76 |
22 |
6252 |
698.1 |
-4.5 |
0.530 |
12 |
0 |
0 |
0.204 |
4 |
|
G |
76 |
21 |
6163 |
x |
A |
x,y,z |
1_555 |
70 |
22 |
6202 |
681.0 |
-3.5 |
0.534 |
11 |
0 |
0 |
0.204 |
5 |
|
Y |
68 |
17 |
5795 |
x |
V |
x,y,z |
1_555 |
72 |
22 |
5770 |
609.8 |
-1.8 |
0.633 |
12 |
0 |
0 |
0.204 |
6 |
|
n |
64 |
18 |
5584 |
x |
k |
x,y,z |
1_555 |
64 |
17 |
5865 |
601.1 |
-1.2 |
0.671 |
12 |
0 |
0 |
0.204 |
7 |
|
h |
67 |
19 |
5704 |
x |
e |
x,y,z |
1_555 |
69 |
18 |
5853 |
595.1 |
-0.3 |
0.755 |
10 |
0 |
0 |
0.204 |
8 |
|
q |
61 |
19 |
5663 |
x |
n |
x,y,z |
1_555 |
72 |
19 |
5584 |
579.8 |
0.3 |
0.735 |
12 |
0 |
0 |
0.204 |
9 |
|
h |
68 |
18 |
5704 |
x |
b |
x,y,z |
1_555 |
65 |
21 |
5686 |
577.9 |
0.7 |
0.771 |
13 |
0 |
0 |
0.204 |
10 |
|
M |
66 |
18 |
5790 |
x |
J |
x,y,z |
1_555 |
61 |
18 |
5605 |
576.1 |
-1.1 |
0.645 |
12 |
0 |
0 |
0.204 |
11 |
|
V |
70 |
18 |
5770 |
x |
S |
x,y,z |
1_555 |
63 |
19 |
5657 |
574.2 |
0.1 |
0.730 |
11 |
0 |
0 |
0.204 |
12 |
|
P |
63 |
19 |
5624 |
x |
J |
x,y,z |
1_555 |
72 |
18 |
5605 |
573.5 |
0.2 |
0.747 |
12 |
0 |
0 |
0.204 |
13 |
|
Y |
58 |
18 |
5795 |
x |
S |
x,y,z |
1_555 |
68 |
17 |
5657 |
564.3 |
0.4 |
0.748 |
13 |
0 |
0 |
0.204 |
14 |
|
P |
68 |
17 |
5624 |
x |
M |
x,y,z |
1_555 |
61 |
19 |
5790 |
561.6 |
-0.1 |
0.747 |
12 |
0 |
0 |
0.204 |
15 |
|
e |
58 |
19 |
5853 |
x |
b |
x,y,z |
1_555 |
66 |
17 |
5686 |
556.7 |
-0.6 |
0.691 |
12 |
0 |
0 |
0.204 |
16 |
|
q |
66 |
18 |
5663 |
x |
k |
x,y,z |
1_555 |
57 |
19 |
5865 |
555.1 |
0.2 |
0.751 |
14 |
0 |
0 |
0.204 |
| Average: |
607.8 |
-1.2 |
0.674 |
12 |
0 |
0 |
0.204 |
| 2 |
17 |
|
V |
30 |
8 |
5770 |
◊ |
b |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
30 |
8 |
5686 |
289.9 |
-0.5 |
0.640 |
5 |
0 |
0 |
0.000 |
| 3 |
18 |
|
q |
30 |
8 |
5663 |
◊ |
h |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
28 |
8 |
5704 |
288.0 |
-0.5 |
0.645 |
4 |
0 |
0 |
0.000 |
19 |
|
S |
29 |
8 |
5657 |
◊ |
n |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
28 |
8 |
5584 |
287.8 |
-0.5 |
0.630 |
5 |
0 |
0 |
0.000 |
20 |
|
J |
28 |
8 |
5605 |
◊ |
P |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
29 |
8 |
5624 |
287.0 |
-0.5 |
0.650 |
5 |
0 |
0 |
0.000 |
21 |
|
Y |
24 |
7 |
5795 |
◊ |
A |
-y,x-y,z |
2_555 |
26 |
8 |
6202 |
250.3 |
-0.4 |
0.674 |
4 |
0 |
0 |
0.000 |
22 |
|
D |
26 |
8 |
6235 |
◊ |
k |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
25 |
8 |
5865 |
250.3 |
-0.1 |
0.720 |
4 |
0 |
0 |
0.000 |
23 |
|
t |
26 |
8 |
6252 |
◊ |
M |
x,y,z |
1_555 |
24 |
7 |
5790 |
240.0 |
-0.3 |
0.690 |
4 |
0 |
0 |
0.000 |
24 |
|
G |
26 |
8 |
6163 |
◊ |
e |
x,y,z |
1_555 |
23 |
8 |
5853 |
231.7 |
-0.3 |
0.692 |
4 |
0 |
0 |
0.000 |
| Average: |
262.2 |
-0.4 |
0.672 |
4 |
0 |
0 |
0.000 |
| 4 |
25 |
|
J |
37 |
10 |
5605 |
◊ |
b |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
33 |
9 |
5686 |
273.5 |
0.6 |
0.728 |
3 |
1 |
0 |
0.036 |
26 |
|
V |
33 |
10 |
5770 |
◊ |
P |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
32 |
10 |
5624 |
267.2 |
0.8 |
0.741 |
2 |
4 |
0 |
0.036 |
27 |
|
S |
31 |
9 |
5657 |
◊ |
h |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
36 |
10 |
5704 |
265.2 |
1.0 |
0.767 |
2 |
3 |
0 |
0.036 |
28 |
|
q |
31 |
9 |
5663 |
◊ |
n |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
35 |
10 |
5584 |
246.4 |
-0.2 |
0.659 |
3 |
2 |
0 |
0.036 |
29 |
|
Y |
24 |
7 |
5795 |
◊ |
G |
x,y,z |
1_555 |
26 |
7 |
6163 |
221.8 |
0.5 |
0.728 |
2 |
1 |
0 |
0.036 |
30 |
|
D |
27 |
8 |
6235 |
◊ |
M |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
25 |
7 |
5790 |
211.9 |
0.6 |
0.754 |
0 |
2 |
0 |
0.036 |
31 |
|
e |
27 |
7 |
5853 |
◊ |
A |
-y,x-y,z |
2_555 |
24 |
6 |
6202 |
208.9 |
-0.3 |
0.685 |
1 |
2 |
0 |
0.036 |
32 |
|
t |
24 |
6 |
6252 |
◊ |
k |
x,y,z |
1_555 |
26 |
7 |
5865 |
203.5 |
-0.0 |
0.711 |
1 |
0 |
0 |
0.036 |
| Average: |
237.3 |
0.4 |
0.722 |
2 |
2 |
0 |
0.036 |
| 5 |
33 |
|
[EF2]q:501 |
15 |
1 |
409 |
f |
q |
x,y,z |
1_555 |
31 |
7 |
5663 |
178.7 |
-4.3 |
0.466 |
2 |
0 |
0 |
0.204 |
34 |
|
[EF2]e:501 |
14 |
1 |
407 |
f |
e |
x,y,z |
1_555 |
31 |
6 |
5853 |
178.1 |
-4.2 |
0.493 |
3 |
0 |
0 |
0.204 |
35 |
|
[EF2]h:501 |
15 |
1 |
408 |
f |
h |
x,y,z |
1_555 |
31 |
7 |
5704 |
177.9 |
-4.2 |
0.468 |
2 |
0 |
0 |
0.204 |
36 |
|
[EF2]S:501 |
15 |
1 |
406 |
f |
S |
x,y,z |
1_555 |
31 |
7 |
5657 |
177.7 |
-4.3 |
0.454 |
2 |
0 |
0 |
0.204 |
37 |
|
[EF2]A:501 |
15 |
1 |
407 |
f |
A |
x,y,z |
1_555 |
30 |
7 |
6202 |
177.6 |
-4.2 |
0.504 |
2 |
0 |
0 |
0.204 |
38 |
|
[EF2]b:501 |
15 |
1 |
409 |
f |
b |
x,y,z |
1_555 |
30 |
7 |
5686 |
177.6 |
-4.2 |
0.460 |
2 |
0 |
0 |
0.204 |
39 |
|
[EF2]Y:501 |
14 |
1 |
411 |
f |
Y |
x,y,z |
1_555 |
29 |
6 |
5795 |
177.4 |
-4.1 |
0.469 |
3 |
0 |
0 |
0.204 |
40 |
|
[EF2]V:501 |
15 |
1 |
407 |
f |
V |
x,y,z |
1_555 |
29 |
7 |
5770 |
176.8 |
-4.2 |
0.459 |
2 |
0 |
0 |
0.204 |
41 |
|
[EF2]M:501 |
14 |
1 |
409 |
f |
M |
x,y,z |
1_555 |
32 |
7 |
5790 |
176.2 |
-4.1 |
0.496 |
3 |
0 |
0 |
0.204 |
42 |
|
[EF2]P:501 |
15 |
1 |
406 |
f |
P |
x,y,z |
1_555 |
32 |
7 |
5624 |
176.2 |
-4.2 |
0.476 |
2 |
0 |
0 |
0.204 |
43 |
|
[EF2]G:501 |
15 |
1 |
407 |
f |
G |
x,y,z |
1_555 |
31 |
7 |
6163 |
175.3 |
-4.2 |
0.504 |
2 |
0 |
0 |
0.204 |
| Average: |
177.2 |
-4.2 |
0.477 |
2 |
0 |
0 |
0.204 |
| 6 |
44 |
|
[EF2]n:501 |
14 |
1 |
410 |
f |
n |
x,y,z |
1_555 |
30 |
7 |
5584 |
177.9 |
-3.7 |
0.476 |
2 |
0 |
0 |
0.089 |
45 |
|
[EF2]t:501 |
15 |
1 |
407 |
f |
t |
x,y,z |
1_555 |
33 |
7 |
6252 |
177.9 |
-3.7 |
0.567 |
2 |
0 |
0 |
0.089 |
46 |
|
[EF2]D:501 |
14 |
1 |
407 |
f |
D |
x,y,z |
1_555 |
33 |
7 |
6235 |
177.5 |
-3.7 |
0.555 |
2 |
0 |
0 |
0.089 |
47 |
|
[EF2]k:501 |
14 |
1 |
410 |
f |
k |
x,y,z |
1_555 |
31 |
6 |
5865 |
177.4 |
-3.8 |
0.517 |
3 |
0 |
0 |
0.089 |
48 |
|
[EF2]J:501 |
14 |
1 |
406 |
f |
J |
x,y,z |
1_555 |
29 |
7 |
5605 |
175.1 |
-3.6 |
0.474 |
2 |
0 |
0 |
0.089 |
| Average: |
177.1 |
-3.7 |
0.518 |
2 |
0 |
0 |
0.089 |
| 7 |
49 |
|
A |
10 |
3 |
6202 |
◊ |
k |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
19 |
7 |
5865 |
155.9 |
-4.3 |
0.048 |
1 |
0 |
0 |
0.000 |
50 |
|
e |
23 |
7 |
5853 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
6235 |
151.2 |
-4.1 |
0.066 |
1 |
0 |
0 |
0.000 |
51 |
|
M |
22 |
7 |
5790 |
◊ |
t |
-y-1,x-y,z |
2_455 |
11 |
3 |
6252 |
150.0 |
-4.1 |
0.066 |
1 |
0 |
0 |
0.000 |
52 |
|
Y |
14 |
7 |
5795 |
◊ |
G |
-y,x-y,z |
2_555 |
7 |
2 |
6163 |
101.8 |
-1.8 |
0.170 |
0 |
0 |
0 |
0.000 |
| Average: |
139.7 |
-3.6 |
0.088 |
1 |
0 |
0 |
0.000 |
| 8 |
53 |
|
[EF2]J:501 |
14 |
1 |
406 |
◊ |
b |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
21 |
6 |
5686 |
138.4 |
-1.6 |
0.657 |
1 |
0 |
0 |
0.057 |
54 |
|
[EF2]D:501 |
14 |
1 |
407 |
◊ |
M |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
21 |
5 |
5790 |
128.5 |
-2.5 |
0.507 |
1 |
0 |
0 |
0.057 |
55 |
|
q |
19 |
6 |
5663 |
◊ |
[EF2]n:501 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
14 |
1 |
410 |
125.0 |
-1.7 |
0.610 |
1 |
0 |
0 |
0.057 |
56 |
|
[EF2]t:501 |
14 |
1 |
407 |
◊ |
k |
x,y,z |
1_555 |
17 |
4 |
5865 |
114.4 |
-1.8 |
0.568 |
1 |
0 |
0 |
0.057 |
57 |
|
[EF2]k:501 |
14 |
1 |
410 |
◊ |
t |
x,y,z |
1_555 |
17 |
5 |
6252 |
109.6 |
-1.4 |
0.646 |
1 |
0 |
0 |
0.057 |
| Average: |
123.2 |
-1.8 |
0.598 |
1 |
0 |
0 |
0.057 |
| 9 |
58 |
|
D |
20 |
6 |
6235 |
◊ |
[EF2]M:501 |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
14 |
1 |
409 |
130.3 |
-1.6 |
0.628 |
1 |
0 |
0 |
0.072 |
59 |
|
S |
19 |
6 |
5657 |
◊ |
[EF2]h:501 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
14 |
1 |
408 |
128.1 |
-1.3 |
0.591 |
1 |
0 |
0 |
0.072 |
60 |
|
[EF2]Y:501 |
14 |
1 |
411 |
◊ |
G |
x,y,z |
1_555 |
20 |
6 |
6163 |
126.2 |
-1.5 |
0.620 |
1 |
0 |
0 |
0.072 |
61 |
|
V |
18 |
5 |
5770 |
◊ |
[EF2]P:501 |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
14 |
1 |
406 |
126.1 |
-0.9 |
0.646 |
1 |
0 |
0 |
0.072 |
62 |
|
[EF2]V:501 |
14 |
1 |
407 |
◊ |
P |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
19 |
6 |
5624 |
125.8 |
-1.6 |
0.502 |
1 |
0 |
0 |
0.072 |
63 |
|
[EF2]G:501 |
14 |
1 |
407 |
◊ |
Y |
x,y,z |
1_555 |
18 |
5 |
5795 |
124.9 |
-1.2 |
0.580 |
1 |
0 |
0 |
0.072 |
64 |
|
[EF2]e:501 |
14 |
1 |
407 |
◊ |
A |
-y,x-y,z |
2_555 |
20 |
6 |
6202 |
124.1 |
-1.8 |
0.577 |
1 |
0 |
0 |
0.072 |
65 |
|
[EF2]S:501 |
14 |
1 |
406 |
◊ |
h |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
19 |
5 |
5704 |
123.6 |
-1.1 |
0.597 |
1 |
0 |
0 |
0.072 |
66 |
|
J |
19 |
6 |
5605 |
◊ |
[EF2]b:501 |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
14 |
1 |
409 |
122.2 |
-0.7 |
0.669 |
1 |
0 |
0 |
0.072 |
67 |
|
[EF2]q:501 |
14 |
1 |
409 |
◊ |
n |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
19 |
6 |
5584 |
121.6 |
-1.1 |
0.590 |
1 |
0 |
0 |
0.072 |
68 |
|
e |
17 |
4 |
5853 |
◊ |
[EF2]A:501 |
-y,x-y,z |
2_555 |
14 |
1 |
407 |
115.0 |
-1.1 |
0.584 |
1 |
0 |
0 |
0.072 |
| Average: |
124.4 |
-1.3 |
0.599 |
1 |
0 |
0 |
0.072 |
| 10 |
69 |
|
n |
10 |
3 |
5584 |
◊ |
h |
x,y,z |
1_555 |
10 |
3 |
5704 |
128.4 |
-0.3 |
0.590 |
2 |
0 |
0 |
0.000 |
70 |
|
V |
11 |
3 |
5770 |
◊ |
J |
x,y,z |
1_555 |
10 |
3 |
5605 |
127.7 |
-0.5 |
0.564 |
1 |
0 |
0 |
0.000 |
71 |
|
M |
12 |
4 |
5790 |
◊ |
k |
x,y,z |
1_555 |
9 |
3 |
5865 |
120.6 |
-0.5 |
0.587 |
0 |
0 |
0 |
0.000 |
72 |
|
Y |
10 |
4 |
5795 |
◊ |
e |
x,y,z |
1_555 |
9 |
3 |
5853 |
118.6 |
-0.3 |
0.612 |
1 |
0 |
0 |
0.000 |
| Average: |
123.8 |
-0.4 |
0.588 |
1 |
0 |
0 |
0.000 |
| 11 |
73 |
|
[SO4]M:503 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
12 |
6 |
5605 |
81.0 |
-10.4 |
0.863 |
3 |
0 |
0 |
0.086 |
| 12 |
74 |
|
[SO4]e:504 |
5 |
1 |
185 |
f |
h |
x,y,z |
1_555 |
13 |
6 |
5704 |
80.3 |
-10.4 |
0.853 |
3 |
0 |
0 |
0.087 |
| 13 |
75 |
|
[SO4]V:503 |
5 |
1 |
185 |
f |
V |
x,y,z |
1_555 |
11 |
6 |
5770 |
80.2 |
-10.4 |
0.850 |
3 |
0 |
0 |
0.086 |
| 14 |
76 |
|
[SO4]k:504 |
5 |
1 |
185 |
f |
n |
x,y,z |
1_555 |
11 |
6 |
5584 |
79.3 |
-10.4 |
0.843 |
3 |
0 |
0 |
0.225 |
| 15 |
77 |
|
[SO4]P:503 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
5790 |
78.5 |
-9.9 |
0.929 |
4 |
0 |
0 |
0.225 |
| 16 |
78 |
|
[SO4]e:503 |
5 |
1 |
185 |
f |
e |
x,y,z |
1_555 |
10 |
5 |
5853 |
77.6 |
-10.4 |
0.896 |
2 |
0 |
0 |
0.216 |
| 17 |
79 |
|
[SO4]q:503 |
5 |
1 |
185 |
f |
k |
x,y,z |
1_555 |
11 |
5 |
5865 |
76.9 |
-9.7 |
0.924 |
4 |
0 |
0 |
0.085 |
| 18 |
80 |
|
[SO4]Y:503 |
5 |
1 |
185 |
f |
Y |
x,y,z |
1_555 |
9 |
5 |
5795 |
76.5 |
-10.3 |
0.903 |
3 |
0 |
0 |
0.086 |
| 19 |
81 |
|
[SO4]b:503 |
5 |
1 |
185 |
f |
b |
x,y,z |
1_555 |
9 |
5 |
5686 |
75.1 |
-9.5 |
0.926 |
3 |
0 |
0 |
0.220 |
82 |
|
[SO4]A:504 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
6202 |
73.7 |
-10.6 |
0.842 |
2 |
0 |
0 |
0.220 |
| Average: |
74.4 |
-10.1 |
0.884 |
3 |
0 |
0 |
0.220 |
| 20 |
83 |
|
[SO4]G:503 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
11 |
5 |
6163 |
74.6 |
-10.4 |
0.849 |
2 |
0 |
0 |
0.086 |
| 21 |
84 |
|
[SO4]J:504 |
5 |
1 |
184 |
f |
P |
x,y,z |
1_555 |
11 |
5 |
5624 |
74.3 |
-9.4 |
0.927 |
3 |
0 |
0 |
0.079 |
| 22 |
85 |
|
[SO4]D:503 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
6235 |
74.1 |
-10.4 |
0.856 |
2 |
0 |
0 |
0.217 |
| 23 |
86 |
|
[SO4]S:503 |
5 |
1 |
186 |
f |
S |
x,y,z |
1_555 |
10 |
5 |
5657 |
73.7 |
-10.0 |
0.871 |
1 |
0 |
0 |
0.077 |
| 24 |
87 |
|
[SO4]n:503 |
5 |
1 |
186 |
f |
q |
x,y,z |
1_555 |
11 |
5 |
5663 |
73.3 |
-10.1 |
0.865 |
1 |
0 |
0 |
0.203 |
| 25 |
88 |
|
[SO4]J:504 |
5 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
14 |
5 |
5605 |
64.8 |
-8.7 |
0.767 |
1 |
0 |
0 |
0.067 |
| 26 |
89 |
|
[SO4]b:503 |
5 |
1 |
185 |
◊ |
h |
x,y,z |
1_555 |
11 |
5 |
5704 |
64.4 |
-8.6 |
0.765 |
1 |
0 |
0 |
0.077 |
90 |
|
[SO4]A:504 |
5 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
12 |
5 |
6163 |
62.8 |
-8.8 |
0.747 |
3 |
0 |
0 |
0.077 |
| Average: |
63.6 |
-8.7 |
0.756 |
2 |
0 |
0 |
0.077 |
| 27 |
91 |
|
[SO4]e:504 |
5 |
1 |
185 |
◊ |
e |
x,y,z |
1_555 |
12 |
5 |
5853 |
64.4 |
-8.7 |
0.765 |
3 |
0 |
0 |
0.075 |
| 28 |
92 |
|
[SO4]S:503 |
5 |
1 |
186 |
◊ |
V |
x,y,z |
1_555 |
11 |
5 |
5770 |
63.9 |
-8.7 |
0.752 |
1 |
0 |
0 |
0.067 |
| 29 |
93 |
|
[SO4]n:503 |
5 |
1 |
186 |
◊ |
n |
x,y,z |
1_555 |
13 |
5 |
5584 |
63.7 |
-8.7 |
0.755 |
2 |
0 |
0 |
0.071 |
| 30 |
94 |
|
[SO4]t:503 |
5 |
1 |
186 |
f |
t |
x,y,z |
1_555 |
10 |
5 |
6252 |
63.6 |
-8.9 |
0.854 |
2 |
0 |
0 |
0.166 |
| 31 |
95 |
|
[SO4]G:503 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
6235 |
63.0 |
-8.8 |
0.754 |
2 |
0 |
0 |
0.074 |
| 32 |
96 |
|
[SO4]k:504 |
5 |
1 |
185 |
◊ |
k |
x,y,z |
1_555 |
12 |
5 |
5865 |
63.0 |
-8.9 |
0.668 |
3 |
0 |
0 |
0.075 |
| 33 |
97 |
|
[SO4]q:503 |
5 |
1 |
185 |
◊ |
q |
x,y,z |
1_555 |
12 |
5 |
5663 |
62.9 |
-8.7 |
0.741 |
3 |
0 |
0 |
0.075 |
98 |
|
[SO4]M:503 |
5 |
1 |
185 |
◊ |
M |
x,y,z |
1_555 |
10 |
5 |
5790 |
61.9 |
-8.9 |
0.641 |
3 |
0 |
0 |
0.075 |
| Average: |
62.4 |
-8.8 |
0.691 |
3 |
0 |
0 |
0.075 |
| 34 |
99 |
|
[SO4]D:503 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
6202 |
62.8 |
-8.7 |
0.766 |
2 |
0 |
0 |
0.073 |
| 35 |
100 |
|
[SO4]V:503 |
5 |
1 |
185 |
◊ |
Y |
x,y,z |
1_555 |
13 |
5 |
5795 |
62.7 |
-8.7 |
0.722 |
3 |
0 |
0 |
0.074 |
| 36 |
101 |
|
[SO4]Y:503 |
5 |
1 |
185 |
◊ |
S |
x,y,z |
1_555 |
13 |
5 |
5657 |
61.3 |
-8.4 |
0.734 |
3 |
0 |
0 |
0.072 |
| 37 |
102 |
|
[SO4]P:503 |
5 |
1 |
186 |
◊ |
P |
x,y,z |
1_555 |
11 |
5 |
5624 |
60.7 |
-8.7 |
0.660 |
3 |
0 |
0 |
0.073 |
| 38 |
103 |
|
[SO4]e:503 |
5 |
1 |
185 |
◊ |
b |
x,y,z |
1_555 |
12 |
5 |
5686 |
60.3 |
-8.6 |
0.660 |
3 |
0 |
0 |
0.149 |
104 |
|
[SO4]t:503 |
5 |
1 |
186 |
◊ |
t |
-y-1,x-y,z |
2_455 |
11 |
5 |
6252 |
55.9 |
-7.5 |
0.773 |
3 |
0 |
0 |
0.149 |
| Average: |
58.1 |
-8.1 |
0.716 |
3 |
0 |
0 |
0.149 |
| 39 |
105 |
|
[SO4]M:504 |
4 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
10 |
3 |
5790 |
53.7 |
-7.3 |
0.802 |
1 |
0 |
0 |
0.149 |
| 40 |
106 |
|
[SO4]Y:504 |
4 |
1 |
185 |
f |
Y |
x,y,z |
1_555 |
10 |
3 |
5795 |
53.1 |
-7.1 |
0.798 |
1 |
0 |
0 |
0.055 |
| 41 |
107 |
|
[SO4]n:505 |
4 |
1 |
185 |
f |
n |
x,y,z |
1_555 |
9 |
2 |
5584 |
52.5 |
-7.0 |
0.779 |
1 |
0 |
0 |
0.144 |
| 42 |
108 |
|
[SO4]e:505 |
4 |
1 |
184 |
f |
e |
x,y,z |
1_555 |
9 |
2 |
5853 |
51.9 |
-6.9 |
0.811 |
1 |
0 |
0 |
0.141 |
| 43 |
109 |
|
q |
9 |
2 |
5663 |
◊ |
[SO4]n:505 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
4 |
1 |
185 |
51.8 |
-6.9 |
0.786 |
1 |
0 |
0 |
0.142 |
| 44 |
110 |
|
S |
5 |
3 |
5657 |
◊ |
q |
x,y,z |
1_555 |
5 |
3 |
5663 |
51.8 |
2.3 |
0.927 |
2 |
0 |
0 |
0.000 |
111 |
|
P |
6 |
4 |
5624 |
◊ |
b |
x,y,z |
1_555 |
4 |
4 |
5686 |
43.8 |
1.2 |
0.834 |
1 |
0 |
0 |
0.000 |
| Average: |
47.8 |
1.8 |
0.880 |
2 |
0 |
0 |
0.000 |
| 45 |
112 |
|
[SO4]J:503 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
5 |
3 |
5605 |
51.5 |
-4.5 |
0.961 |
3 |
0 |
0 |
0.043 |
| 46 |
113 |
|
[SO4]k:503 |
4 |
1 |
185 |
f |
k |
x,y,z |
1_555 |
11 |
4 |
5865 |
51.5 |
-7.0 |
0.803 |
1 |
0 |
0 |
0.055 |
| 47 |
114 |
|
[SO4]S:504 |
5 |
1 |
186 |
f |
h |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
9 |
3 |
5704 |
51.2 |
-6.5 |
0.777 |
1 |
0 |
0 |
0.051 |
| 48 |
115 |
|
[SO4]V:505 |
5 |
1 |
185 |
f |
V |
x,y,z |
1_555 |
9 |
2 |
5770 |
50.5 |
-6.2 |
0.778 |
2 |
0 |
0 |
0.052 |
| 49 |
116 |
|
[SO4]h:503 |
5 |
1 |
185 |
f |
h |
x,y,z |
1_555 |
5 |
3 |
5704 |
50.4 |
-4.4 |
0.960 |
3 |
0 |
0 |
0.043 |
| 50 |
117 |
|
[SO4]V:504 |
4 |
1 |
184 |
f |
V |
x,y,z |
1_555 |
5 |
3 |
5770 |
50.4 |
-4.6 |
0.942 |
2 |
0 |
0 |
0.041 |
| 51 |
118 |
|
[SO4]J:505 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
5605 |
50.0 |
-6.5 |
0.768 |
1 |
0 |
0 |
0.051 |
| 52 |
119 |
|
[SO4]Y:504 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
8 |
2 |
6163 |
49.5 |
-6.4 |
0.803 |
1 |
0 |
0 |
0.011 |
| 53 |
120 |
|
[SO4]J:505 |
5 |
1 |
186 |
◊ |
b |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
9 |
3 |
5686 |
49.2 |
-6.4 |
0.796 |
1 |
0 |
0 |
0.012 |
| 54 |
121 |
|
[SO4]n:504 |
5 |
1 |
185 |
◊ |
n |
x,y,z |
1_555 |
5 |
3 |
5584 |
49.1 |
-4.4 |
0.956 |
2 |
0 |
0 |
0.039 |
| 55 |
122 |
|
[SO4]S:504 |
5 |
1 |
186 |
◊ |
S |
x,y,z |
1_555 |
9 |
3 |
5657 |
48.6 |
-6.4 |
0.793 |
1 |
0 |
0 |
0.012 |
| 56 |
123 |
|
[SO4]e:505 |
4 |
1 |
184 |
◊ |
A |
-y,x-y,z |
2_555 |
8 |
2 |
6202 |
48.5 |
-6.3 |
0.809 |
1 |
0 |
0 |
0.129 |
| 57 |
124 |
|
[SO4]V:505 |
4 |
1 |
185 |
◊ |
P |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
8 |
2 |
5624 |
48.3 |
-6.3 |
0.775 |
1 |
0 |
0 |
0.012 |
| 58 |
125 |
|
D |
8 |
2 |
6235 |
◊ |
[SO4]M:504 |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
4 |
1 |
186 |
47.8 |
-6.3 |
0.816 |
1 |
0 |
0 |
0.129 |
| 59 |
126 |
|
[SO4]A:503 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
5 |
3 |
6163 |
47.6 |
-4.7 |
0.946 |
2 |
0 |
0 |
0.043 |
| 60 |
127 |
|
[SO4]k:503 |
4 |
1 |
185 |
◊ |
t |
x,y,z |
1_555 |
8 |
2 |
6252 |
47.3 |
-6.1 |
0.810 |
1 |
0 |
0 |
0.010 |
| 61 |
128 |
|
[SO4]A:503 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
6202 |
47.2 |
-4.5 |
0.957 |
2 |
0 |
0 |
0.041 |
| 62 |
129 |
|
[SO4]A:503 |
5 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
6235 |
47.0 |
-4.6 |
0.950 |
2 |
0 |
0 |
0.042 |
| 63 |
130 |
|
[SO4]n:504 |
5 |
1 |
185 |
◊ |
q |
x,y,z |
1_555 |
5 |
3 |
5663 |
46.6 |
-4.7 |
0.941 |
1 |
0 |
0 |
0.037 |
| 64 |
131 |
|
[SO4]h:503 |
5 |
1 |
185 |
◊ |
e |
x,y,z |
1_555 |
4 |
2 |
5853 |
46.5 |
-4.6 |
0.958 |
2 |
0 |
0 |
0.040 |
| 65 |
132 |
|
[SO4]V:504 |
5 |
1 |
184 |
◊ |
Y |
x,y,z |
1_555 |
6 |
3 |
5795 |
44.3 |
-4.5 |
0.930 |
2 |
0 |
0 |
0.040 |
| 66 |
133 |
|
[SO4]J:503 |
5 |
1 |
186 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
5790 |
44.3 |
-4.8 |
0.935 |
2 |
0 |
0 |
0.042 |
| 67 |
134 |
|
[SO4]V:504 |
4 |
1 |
184 |
◊ |
S |
x,y,z |
1_555 |
7 |
3 |
5657 |
43.0 |
-3.9 |
0.949 |
3 |
0 |
0 |
0.039 |
| 68 |
135 |
|
[SO4]n:504 |
5 |
1 |
185 |
f |
k |
x,y,z |
1_555 |
4 |
2 |
5865 |
42.7 |
-4.7 |
0.932 |
2 |
0 |
0 |
0.041 |
| 69 |
136 |
|
[SO4]h:503 |
5 |
1 |
185 |
◊ |
b |
x,y,z |
1_555 |
5 |
3 |
5686 |
41.4 |
-4.5 |
0.916 |
2 |
0 |
0 |
0.040 |
| 70 |
137 |
|
[SO4]J:503 |
5 |
1 |
186 |
◊ |
P |
x,y,z |
1_555 |
5 |
3 |
5624 |
41.2 |
-4.5 |
0.910 |
1 |
0 |
0 |
0.037 |
| 71 |
138 |
|
[SO4]t:504 |
5 |
1 |
185 |
◊ |
t |
-y-1,x-y,z |
2_455 |
5 |
3 |
6252 |
40.5 |
-5.0 |
0.945 |
2 |
0 |
0 |
0.099 |
| 72 |
139 |
|
t |
5 |
3 |
6252 |
◊ |
[SO4]t:504 |
-y-1,x-y,z |
2_455 |
5 |
1 |
185 |
40.4 |
-5.0 |
0.943 |
2 |
0 |
0 |
0.099 |
| 73 |
140 |
|
[SO4]t:504 |
5 |
1 |
185 |
f |
t |
x,y,z |
1_555 |
5 |
3 |
6252 |
40.3 |
-4.9 |
0.943 |
2 |
0 |
0 |
0.098 |
| 74 |
141 |
|
[EF2]e:501 |
6 |
1 |
407 |
◊ |
[EF2]A:501 |
-y,x-y,z |
2_555 |
5 |
1 |
407 |
26.3 |
0.1 |
0.788 |
0 |
0 |
0 |
0.000 |
142 |
|
[EF2]Y:501 |
5 |
1 |
411 |
◊ |
[EF2]G:501 |
x,y,z |
1_555 |
5 |
1 |
407 |
25.2 |
0.3 |
0.801 |
0 |
0 |
0 |
0.000 |
143 |
|
[EF2]S:501 |
5 |
1 |
406 |
◊ |
[EF2]h:501 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
6 |
1 |
408 |
25.2 |
0.4 |
0.814 |
0 |
0 |
0 |
0.000 |
144 |
|
[EF2]V:501 |
4 |
1 |
407 |
◊ |
[EF2]P:501 |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
4 |
1 |
406 |
23.4 |
0.4 |
0.787 |
0 |
0 |
0 |
0.000 |
| Average: |
25.1 |
0.3 |
0.798 |
0 |
0 |
0 |
0.000 |
| 75 |
145 |
|
[EF2]t:501 |
5 |
1 |
407 |
◊ |
[EF2]k:501 |
x,y,z |
1_555 |
6 |
1 |
410 |
26.0 |
0.2 |
0.811 |
0 |
0 |
0 |
0.000 |
| 76 |
146 |
|
[EF2]D:501 |
5 |
1 |
407 |
◊ |
[EF2]M:501 |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
5 |
1 |
409 |
25.6 |
0.2 |
0.791 |
0 |
0 |
0 |
0.000 |
147 |
|
[EF2]J:501 |
4 |
1 |
406 |
◊ |
[EF2]b:501 |
-y-1/3,x-y+1/3,z+1/3 |
5_455 |
4 |
1 |
409 |
23.9 |
0.4 |
0.791 |
0 |
0 |
0 |
0.000 |
148 |
|
[EF2]q:501 |
4 |
1 |
409 |
◊ |
[EF2]n:501 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
4 |
1 |
410 |
23.5 |
0.4 |
0.787 |
0 |
0 |
0 |
0.000 |
| Average: |
24.3 |
0.3 |
0.790 |
0 |
0 |
0 |
0.000 |
| 77 |
149 |
|
D |
3 |
3 |
6235 |
◊ |
t |
-y-1/3,x-y+1/3,z-2/3 |
5_454 |
3 |
3 |
6252 |
16.0 |
-0.2 |
0.557 |
0 |
0 |
0 |
0.000 |
150 |
|
G |
3 |
3 |
6163 |
◊ |
A |
-y,x-y,z |
2_555 |
3 |
3 |
6202 |
8.6 |
0.2 |
0.701 |
0 |
0 |
0 |
0.000 |
| Average: |
12.3 |
-0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
| 78 |
151 |
|
[SO4]n:504 |
4 |
1 |
185 |
◊ |
[SO4]k:504 |
x,y,z |
1_555 |
4 |
1 |
185 |
15.6 |
-3.3 |
0.998 |
0 |
0 |
0 |
0.024 |
| 79 |
152 |
|
[SO4]M:503 |
4 |
1 |
185 |
f |
[SO4]J:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
15.2 |
-3.2 |
0.998 |
0 |
0 |
0 |
0.024 |
| 80 |
153 |
|
[SO4]V:504 |
4 |
1 |
184 |
f |
[SO4]V:503 |
x,y,z |
1_555 |
4 |
1 |
185 |
15.2 |
-3.2 |
0.998 |
0 |
0 |
0 |
0.024 |
| 81 |
154 |
|
[SO4]h:503 |
4 |
1 |
185 |
◊ |
[SO4]b:503 |
x,y,z |
1_555 |
4 |
1 |
185 |
15.1 |
-3.1 |
0.998 |
0 |
0 |
0 |
0.023 |
| 82 |
155 |
|
[SO4]J:504 |
4 |
1 |
184 |
◊ |
[SO4]J:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
15.1 |
-3.2 |
0.998 |
0 |
0 |
0 |
0.023 |
| 83 |
156 |
|
[SO4]h:503 |
4 |
1 |
185 |
f |
[SO4]e:504 |
x,y,z |
1_555 |
4 |
1 |
185 |
15.0 |
-3.1 |
0.998 |
0 |
0 |
0 |
0.023 |
| 84 |
157 |
|
[SO4]n:504 |
4 |
1 |
185 |
◊ |
[SO4]n:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
15.0 |
-3.1 |
0.998 |
0 |
0 |
0 |
0.023 |
| 85 |
158 |
|
[SO4]P:503 |
4 |
1 |
186 |
◊ |
[SO4]J:503 |
x,y,z |
1_555 |
3 |
1 |
186 |
15.0 |
-3.3 |
0.995 |
0 |
0 |
0 |
0.024 |
| 86 |
159 |
|
[SO4]V:504 |
4 |
1 |
184 |
◊ |
[SO4]S:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
15.0 |
-3.2 |
0.998 |
0 |
0 |
0 |
0.024 |
| 87 |
160 |
|
[SO4]D:503 |
3 |
1 |
185 |
◊ |
[SO4]A:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
14.9 |
-3.2 |
0.995 |
0 |
0 |
0 |
0.024 |
| 88 |
161 |
|
[SO4]G:503 |
3 |
1 |
185 |
f |
[SO4]A:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
14.8 |
-3.2 |
0.995 |
0 |
0 |
0 |
0.024 |
| 89 |
162 |
|
[SO4]h:503 |
3 |
1 |
185 |
◊ |
[SO4]e:503 |
x,y,z |
1_555 |
4 |
1 |
185 |
14.8 |
-3.1 |
0.995 |
0 |
0 |
0 |
0.023 |
| 90 |
163 |
|
[SO4]q:503 |
4 |
1 |
185 |
f |
[SO4]n:504 |
x,y,z |
1_555 |
4 |
1 |
185 |
14.3 |
-3.1 |
0.998 |
0 |
0 |
0 |
0.022 |
| 91 |
164 |
|
[SO4]Y:503 |
4 |
1 |
185 |
◊ |
[SO4]V:504 |
x,y,z |
1_555 |
4 |
1 |
184 |
14.3 |
-3.0 |
0.998 |
0 |
0 |
0 |
0.022 |
| 92 |
165 |
|
[SO4]A:504 |
3 |
1 |
184 |
◊ |
[SO4]A:503 |
x,y,z |
1_555 |
4 |
1 |
186 |
13.7 |
-2.9 |
0.995 |
0 |
0 |
0 |
0.022 |
| 93 |
166 |
|
[SO4]t:503 |
3 |
1 |
186 |
◊ |
[SO4]t:504 |
-y-1,x-y,z |
2_455 |
4 |
1 |
185 |
13.4 |
-2.9 |
0.995 |
0 |
0 |
0 |
0.048 |
| 94 |
167 |
|
[SO4]t:504 |
4 |
1 |
185 |
◊ |
[SO4]t:503 |
-y-1,x-y,z |
2_455 |
3 |
1 |
186 |
13.4 |
-2.9 |
0.995 |
0 |
0 |
0 |
0.049 |
| 95 |
168 |
|
[SO4]t:504 |
4 |
1 |
185 |
f |
[SO4]t:503 |
x,y,z |
1_555 |
3 |
1 |
186 |
13.4 |
-2.9 |
0.995 |
0 |
0 |
0 |
0.049 |
| 96 |
169 |
|
S |
1 |
1 |
5657 |
◊ |
k |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
5865 |
1.2 |
0.0 |
0.702 |
0 |
0 |
0 |
0.000 |
|