| ## |
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 |
|
K |
88 |
26 |
15522 |
◊ |
H |
x,y,z |
1_555 |
87 |
29 |
15625 |
809.0 |
-8.1 |
0.216 |
0 |
0 |
0 |
0.000 |
2 |
|
L |
90 |
26 |
15611 |
◊ |
A |
x,y,z |
1_555 |
84 |
26 |
15547 |
767.7 |
-9.7 |
0.133 |
0 |
0 |
0 |
0.000 |
| Average: |
788.3 |
-8.9 |
0.174 |
0 |
0 |
0 |
0.000 |
| 2 |
3 |
|
G |
44 |
12 |
15613 |
◊ |
C |
x,y,z |
1_555 |
43 |
14 |
15581 |
356.8 |
-0.2 |
0.681 |
9 |
1 |
0 |
0.276 |
4 |
|
K |
41 |
12 |
15522 |
◊ |
E |
x,y,z |
1_555 |
45 |
11 |
15621 |
352.6 |
-0.3 |
0.665 |
10 |
0 |
0 |
0.276 |
5 |
|
J |
40 |
11 |
15584 |
◊ |
H |
x-1,y,z-1 |
1_454 |
40 |
10 |
15625 |
341.3 |
0.5 |
0.727 |
10 |
1 |
0 |
0.276 |
6 |
|
B |
38 |
10 |
15564 |
◊ |
A |
x,y,z |
1_555 |
41 |
10 |
15547 |
328.3 |
-1.3 |
0.548 |
8 |
0 |
0 |
0.276 |
7 |
|
I |
37 |
10 |
15460 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
40 |
10 |
15575 |
325.8 |
-0.8 |
0.604 |
7 |
0 |
0 |
0.276 |
| Average: |
340.9 |
-0.4 |
0.645 |
9 |
0 |
0 |
0.276 |
| 3 |
8 |
|
K |
33 |
12 |
15522 |
◊ |
C |
x,y,z |
1_555 |
40 |
14 |
15581 |
335.0 |
1.9 |
0.829 |
3 |
1 |
0 |
0.000 |
9 |
|
G |
16 |
6 |
15613 |
◊ |
H |
x-1,y,z |
1_455 |
17 |
6 |
15625 |
133.0 |
-0.7 |
0.512 |
0 |
0 |
0 |
0.000 |
10 |
|
J |
12 |
6 |
15584 |
◊ |
E |
x,y,z-1 |
1_554 |
15 |
5 |
15621 |
132.8 |
-0.5 |
0.521 |
0 |
0 |
0 |
0.000 |
| Average: |
200.3 |
0.2 |
0.621 |
1 |
0 |
0 |
0.000 |
| 4 |
11 |
|
B |
40 |
12 |
15564 |
◊ |
I |
x,y,z-1 |
1_554 |
42 |
14 |
15460 |
333.6 |
1.2 |
0.772 |
1 |
3 |
0 |
0.000 |
| 5 |
12 |
|
L |
39 |
11 |
15611 |
◊ |
D |
x-1,y,z |
1_455 |
43 |
12 |
15525 |
327.9 |
-0.5 |
0.641 |
9 |
0 |
0 |
0.079 |
| 6 |
13 |
|
L |
41 |
15 |
15611 |
◊ |
I |
x-1,y,z |
1_455 |
35 |
12 |
15460 |
315.5 |
0.2 |
0.699 |
2 |
0 |
0 |
0.000 |
14 |
|
D |
25 |
10 |
15525 |
◊ |
B |
x,y,z |
1_555 |
26 |
12 |
15564 |
225.0 |
1.5 |
0.770 |
1 |
0 |
0 |
0.000 |
| Average: |
270.3 |
0.8 |
0.735 |
2 |
0 |
0 |
0.000 |
| 7 |
15 |
|
E |
26 |
12 |
15621 |
◊ |
C |
x,y,z |
1_555 |
25 |
11 |
15581 |
268.6 |
-1.7 |
0.430 |
2 |
0 |
0 |
0.000 |
16 |
|
E |
28 |
12 |
15621 |
◊ |
H |
x-1,y,z |
1_455 |
29 |
12 |
15625 |
268.5 |
-1.5 |
0.467 |
2 |
0 |
0 |
0.000 |
17 |
|
I |
29 |
12 |
15460 |
◊ |
D |
x,y,z |
1_555 |
26 |
11 |
15525 |
268.4 |
-2.0 |
0.396 |
1 |
0 |
0 |
0.000 |
18 |
|
C |
27 |
12 |
15581 |
◊ |
H |
x-1,y,z |
1_455 |
28 |
12 |
15625 |
267.4 |
-2.1 |
0.388 |
2 |
0 |
0 |
0.000 |
19 |
|
K |
31 |
12 |
15522 |
◊ |
G |
x,y,z |
1_555 |
26 |
12 |
15613 |
261.3 |
-2.0 |
0.403 |
2 |
0 |
0 |
0.000 |
20 |
|
L |
26 |
11 |
15611 |
◊ |
B |
x-1,y,z |
1_455 |
25 |
11 |
15564 |
261.1 |
-2.1 |
0.385 |
2 |
0 |
0 |
0.000 |
21 |
|
I |
26 |
11 |
15460 |
◊ |
A |
x,y,z |
1_555 |
28 |
11 |
15547 |
260.5 |
-1.8 |
0.395 |
3 |
0 |
0 |
0.000 |
22 |
|
J |
25 |
12 |
15584 |
◊ |
G |
x,y,z-1 |
1_554 |
25 |
10 |
15613 |
259.6 |
-1.6 |
0.446 |
2 |
0 |
0 |
0.000 |
23 |
|
B |
26 |
12 |
15564 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
29 |
11 |
15575 |
258.2 |
-1.9 |
0.412 |
2 |
0 |
0 |
0.000 |
24 |
|
J |
26 |
11 |
15584 |
◊ |
K |
x,y,z-1 |
1_554 |
26 |
11 |
15522 |
257.1 |
-2.3 |
0.352 |
1 |
0 |
0 |
0.000 |
| Average: |
263.1 |
-1.9 |
0.407 |
2 |
0 |
0 |
0.000 |
| 8 |
25 |
|
D |
27 |
12 |
15525 |
◊ |
A |
x,y,z |
1_555 |
27 |
12 |
15547 |
261.2 |
-1.7 |
0.434 |
2 |
0 |
0 |
0.000 |
26 |
|
L |
28 |
11 |
15611 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
26 |
11 |
15575 |
259.2 |
-2.1 |
0.388 |
2 |
0 |
0 |
0.000 |
| Average: |
260.2 |
-1.9 |
0.411 |
2 |
0 |
0 |
0.000 |
| 9 |
27 |
|
K |
30 |
10 |
15522 |
◊ |
D |
x,y,z |
1_555 |
26 |
12 |
15525 |
261.2 |
-1.5 |
0.374 |
3 |
1 |
0 |
0.000 |
| 10 |
28 |
|
C |
34 |
10 |
15581 |
◊ |
F |
x-1,y,z |
1_455 |
31 |
7 |
15575 |
253.5 |
0.6 |
0.719 |
2 |
3 |
0 |
0.000 |
29 |
|
I |
32 |
10 |
15460 |
◊ |
G |
-x,y-1/2,-z+2 |
2_547 |
29 |
6 |
15613 |
245.3 |
-1.0 |
0.434 |
0 |
2 |
0 |
0.000 |
30 |
|
A |
27 |
6 |
15547 |
◊ |
J |
-x,y-1/2,-z+1 |
2_546 |
29 |
8 |
15584 |
238.4 |
0.1 |
0.666 |
1 |
1 |
0 |
0.000 |
31 |
|
B |
27 |
8 |
15564 |
◊ |
H |
-x+1,y-1/2,-z+1 |
2_646 |
27 |
6 |
15625 |
211.1 |
-1.2 |
0.466 |
0 |
2 |
0 |
0.000 |
| Average: |
237.1 |
-0.4 |
0.571 |
1 |
2 |
0 |
0.000 |
| 11 |
32 |
|
[PG4]I:404 |
13 |
1 |
410 |
cf |
I |
x,y,z |
1_555 |
31 |
17 |
15460 |
230.8 |
7.2 |
0.534 |
3 |
0 |
0 |
0.000 |
| 12 |
33 |
|
J |
26 |
11 |
15584 |
◊ |
C |
x,y,z |
1_555 |
27 |
10 |
15581 |
204.6 |
2.9 |
0.896 |
3 |
3 |
0 |
0.000 |
| 13 |
34 |
|
A |
32 |
9 |
15547 |
◊ |
G |
-x,y-1/2,-z+1 |
2_546 |
17 |
5 |
15613 |
196.6 |
3.6 |
0.889 |
5 |
2 |
0 |
0.000 |
35 |
|
F |
31 |
10 |
15575 |
◊ |
H |
x,y,z-1 |
1_554 |
18 |
6 |
15625 |
185.8 |
4.2 |
0.902 |
6 |
2 |
0 |
0.000 |
| Average: |
191.2 |
3.9 |
0.895 |
6 |
2 |
0 |
0.000 |
| 14 |
36 |
|
[PGE]K:404 |
10 |
1 |
332 |
f |
K |
x,y,z |
1_555 |
26 |
14 |
15522 |
189.7 |
6.9 |
0.544 |
5 |
0 |
0 |
0.000 |
| 15 |
37 |
|
[GLC]B:401 |
12 |
1 |
306 |
f |
B |
x,y,z |
1_555 |
38 |
16 |
15564 |
188.0 |
3.3 |
0.537 |
2 |
0 |
0 |
0.000 |
38 |
|
[GLC]E:401 |
12 |
1 |
303 |
f |
E |
x,y,z |
1_555 |
36 |
15 |
15621 |
187.5 |
3.3 |
0.528 |
2 |
0 |
0 |
0.000 |
39 |
|
[GLC]D:401 |
12 |
1 |
305 |
f |
D |
x,y,z |
1_555 |
35 |
15 |
15525 |
187.2 |
3.3 |
0.539 |
2 |
0 |
0 |
0.000 |
40 |
|
[GLC]K:401 |
12 |
1 |
305 |
f |
K |
x,y,z |
1_555 |
33 |
15 |
15522 |
167.1 |
2.9 |
0.504 |
2 |
0 |
0 |
0.000 |
41 |
|
[GLC]L:401 |
12 |
1 |
305 |
f |
L |
x,y,z |
1_555 |
33 |
14 |
15611 |
166.2 |
2.8 |
0.527 |
2 |
0 |
0 |
0.000 |
| Average: |
179.2 |
3.1 |
0.527 |
2 |
0 |
0 |
0.000 |
| 16 |
42 |
|
[GLC]C:401 |
12 |
1 |
306 |
f |
C |
x,y,z |
1_555 |
37 |
15 |
15581 |
187.8 |
3.1 |
0.535 |
2 |
0 |
0 |
0.000 |
43 |
|
[GLC]H:401 |
12 |
1 |
307 |
f |
H |
x,y,z |
1_555 |
34 |
15 |
15625 |
187.6 |
3.3 |
0.520 |
2 |
0 |
0 |
0.000 |
44 |
|
[GLC]J:401 |
12 |
1 |
303 |
f |
J |
x,y,z |
1_555 |
35 |
15 |
15584 |
186.6 |
3.3 |
0.528 |
3 |
0 |
0 |
0.000 |
45 |
|
[GLC]F:401 |
12 |
1 |
302 |
f |
F |
x,y,z |
1_555 |
37 |
17 |
15575 |
185.0 |
3.2 |
0.511 |
2 |
0 |
0 |
0.000 |
46 |
|
[GLC]A:401 |
12 |
1 |
304 |
f |
A |
x,y,z |
1_555 |
33 |
15 |
15547 |
184.3 |
3.7 |
0.543 |
3 |
0 |
0 |
0.000 |
47 |
|
[GLC]G:401 |
12 |
1 |
302 |
f |
G |
x,y,z |
1_555 |
32 |
14 |
15613 |
183.5 |
3.5 |
0.535 |
3 |
0 |
0 |
0.000 |
48 |
|
[GLC]I:401 |
12 |
1 |
304 |
f |
I |
x,y,z |
1_555 |
37 |
17 |
15460 |
173.9 |
3.0 |
0.505 |
3 |
0 |
0 |
0.000 |
| Average: |
184.1 |
3.3 |
0.525 |
3 |
0 |
0 |
0.000 |
| 17 |
49 |
|
[PGE]B:404 |
10 |
1 |
325 |
f |
B |
x,y,z |
1_555 |
24 |
13 |
15564 |
186.2 |
6.6 |
0.514 |
6 |
0 |
0 |
0.000 |
| 18 |
50 |
|
[PGE]C:404 |
10 |
1 |
321 |
f |
C |
x,y,z |
1_555 |
25 |
13 |
15581 |
184.4 |
6.7 |
0.546 |
5 |
0 |
0 |
0.000 |
| 19 |
51 |
|
B |
24 |
7 |
15564 |
◊ |
G |
-x,y-1/2,-z+1 |
2_546 |
24 |
10 |
15613 |
175.7 |
-1.3 |
0.477 |
0 |
0 |
0 |
0.000 |
52 |
|
I |
23 |
6 |
15460 |
◊ |
H |
-x+1,y-1/2,-z+2 |
2_647 |
16 |
7 |
15625 |
170.3 |
-1.1 |
0.472 |
0 |
0 |
0 |
0.000 |
| Average: |
173.0 |
-1.2 |
0.474 |
0 |
0 |
0 |
0.000 |
| 20 |
53 |
|
L |
20 |
9 |
15611 |
◊ |
E |
x,y,z |
1_555 |
14 |
6 |
15621 |
167.2 |
-1.8 |
0.210 |
1 |
1 |
0 |
0.000 |
| 21 |
54 |
|
[GLC]G:402 |
11 |
1 |
296 |
f |
G |
x,y,z |
1_555 |
33 |
11 |
15613 |
165.5 |
2.6 |
0.459 |
7 |
0 |
0 |
0.019 |
55 |
|
[GLC]D:402 |
11 |
1 |
295 |
f |
D |
x,y,z |
1_555 |
34 |
11 |
15525 |
165.3 |
2.7 |
0.461 |
6 |
0 |
0 |
0.019 |
56 |
|
[GLC]H:402 |
11 |
1 |
298 |
f |
H |
x,y,z |
1_555 |
32 |
11 |
15625 |
163.9 |
2.6 |
0.430 |
7 |
0 |
0 |
0.019 |
57 |
|
[GLC]J:402 |
11 |
1 |
295 |
f |
J |
x,y,z |
1_555 |
33 |
11 |
15584 |
163.9 |
2.6 |
0.465 |
5 |
0 |
0 |
0.019 |
58 |
|
[GLC]E:402 |
11 |
1 |
293 |
f |
E |
x,y,z |
1_555 |
33 |
11 |
15621 |
163.8 |
2.4 |
0.435 |
7 |
0 |
0 |
0.019 |
59 |
|
[GLC]F:402 |
11 |
1 |
294 |
f |
F |
x,y,z |
1_555 |
31 |
11 |
15575 |
163.5 |
2.7 |
0.435 |
7 |
0 |
0 |
0.019 |
60 |
|
[GLC]C:402 |
11 |
1 |
295 |
f |
C |
x,y,z |
1_555 |
33 |
11 |
15581 |
162.5 |
2.8 |
0.458 |
6 |
0 |
0 |
0.019 |
61 |
|
[GLC]B:402 |
11 |
1 |
293 |
f |
B |
x,y,z |
1_555 |
33 |
11 |
15564 |
162.4 |
2.9 |
0.475 |
7 |
0 |
0 |
0.019 |
62 |
|
[GLC]A:402 |
11 |
1 |
292 |
f |
A |
x,y,z |
1_555 |
33 |
11 |
15547 |
161.6 |
2.9 |
0.427 |
6 |
0 |
0 |
0.019 |
63 |
|
[GLC]I:402 |
11 |
1 |
292 |
f |
I |
x,y,z |
1_555 |
33 |
11 |
15460 |
155.8 |
2.8 |
0.460 |
6 |
0 |
0 |
0.019 |
64 |
|
[GLC]L:402 |
11 |
1 |
294 |
f |
L |
x,y,z |
1_555 |
32 |
11 |
15611 |
153.4 |
2.6 |
0.475 |
6 |
0 |
0 |
0.019 |
65 |
|
[GLC]K:402 |
11 |
1 |
292 |
f |
K |
x,y,z |
1_555 |
34 |
11 |
15522 |
150.2 |
2.3 |
0.445 |
6 |
0 |
0 |
0.019 |
| Average: |
161.0 |
2.7 |
0.452 |
6 |
0 |
0 |
0.019 |
| 22 |
66 |
|
J |
23 |
11 |
15584 |
◊ |
F |
x,y,z |
1_555 |
20 |
8 |
15575 |
140.9 |
1.1 |
0.772 |
1 |
0 |
0 |
0.000 |
| 23 |
67 |
|
[PO4]I:406 |
5 |
1 |
189 |
f |
I |
x,y,z |
1_555 |
12 |
6 |
15460 |
89.1 |
-6.2 |
0.635 |
2 |
0 |
0 |
0.202 |
| 24 |
68 |
|
[PO4]E:404 |
5 |
1 |
188 |
f |
H |
x-1,y,z |
1_455 |
12 |
8 |
15625 |
88.3 |
-7.3 |
0.654 |
1 |
0 |
0 |
0.174 |
| 25 |
69 |
|
[PO4]G:404 |
5 |
1 |
188 |
f |
G |
x,y,z |
1_555 |
13 |
8 |
15613 |
87.3 |
-6.9 |
0.659 |
1 |
0 |
0 |
0.189 |
| 26 |
70 |
|
[SO4]K:405 |
5 |
1 |
184 |
f |
K |
x,y,z |
1_555 |
12 |
6 |
15522 |
85.4 |
-13.0 |
0.638 |
3 |
0 |
0 |
0.274 |
| 27 |
71 |
|
[PO4]J:405 |
5 |
1 |
190 |
f |
J |
x,y,z |
1_555 |
11 |
6 |
15584 |
84.8 |
-6.1 |
0.613 |
2 |
0 |
0 |
0.156 |
| 28 |
72 |
|
[SO4]C:405 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
15581 |
84.2 |
-13.1 |
0.660 |
2 |
0 |
0 |
0.361 |
| 29 |
73 |
|
[SO4]L:405 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
11 |
6 |
15611 |
83.8 |
-13.3 |
0.641 |
2 |
0 |
0 |
0.249 |
| 30 |
74 |
|
L |
11 |
2 |
15611 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
15525 |
80.4 |
-0.9 |
0.299 |
0 |
0 |
0 |
0.000 |
75 |
|
E |
5 |
5 |
15621 |
◊ |
K |
x-1,y,z |
1_455 |
9 |
4 |
15522 |
78.0 |
-0.7 |
0.272 |
0 |
0 |
0 |
0.000 |
| Average: |
79.2 |
-0.8 |
0.285 |
0 |
0 |
0 |
0.000 |
| 31 |
76 |
|
[PO4]L:404 |
5 |
1 |
189 |
f |
L |
x,y,z |
1_555 |
12 |
7 |
15611 |
74.0 |
-6.2 |
0.636 |
0 |
0 |
0 |
0.110 |
| 32 |
77 |
|
[PO4]D:405 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
15525 |
71.7 |
-4.0 |
0.815 |
1 |
0 |
0 |
0.078 |
| 33 |
78 |
|
[SO4]K:406 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
14 |
7 |
15522 |
70.1 |
-13.1 |
0.640 |
1 |
0 |
0 |
0.258 |
| 34 |
79 |
|
A |
8 |
4 |
15547 |
◊ |
B |
x-1,y,z |
1_455 |
9 |
5 |
15564 |
65.0 |
1.2 |
0.816 |
0 |
0 |
0 |
0.000 |
80 |
|
J |
7 |
4 |
15584 |
◊ |
H |
x,y,z-1 |
1_554 |
6 |
2 |
15625 |
43.8 |
0.7 |
0.785 |
0 |
0 |
0 |
0.000 |
| Average: |
54.4 |
1.0 |
0.800 |
0 |
0 |
0 |
0.000 |
| 35 |
81 |
|
[GLC]F:402 |
6 |
1 |
294 |
cf |
[GLC]F:401 |
x,y,z |
1_555 |
5 |
1 |
302 |
64.6 |
1.8 |
0.222 |
0 |
0 |
0 |
0.000 |
82 |
|
[GLC]H:402 |
6 |
1 |
298 |
cf |
[GLC]H:401 |
x,y,z |
1_555 |
6 |
1 |
307 |
63.2 |
1.4 |
0.168 |
0 |
0 |
0 |
0.000 |
83 |
|
[GLC]G:402 |
6 |
1 |
296 |
cf |
[GLC]G:401 |
x,y,z |
1_555 |
6 |
1 |
302 |
62.3 |
1.5 |
0.141 |
0 |
0 |
0 |
0.000 |
84 |
|
[GLC]A:402 |
6 |
1 |
292 |
cf |
[GLC]A:401 |
x,y,z |
1_555 |
7 |
1 |
304 |
62.2 |
1.5 |
0.124 |
0 |
0 |
0 |
0.000 |
85 |
|
[GLC]C:402 |
7 |
1 |
295 |
cf |
[GLC]C:401 |
x,y,z |
1_555 |
6 |
1 |
306 |
61.4 |
1.5 |
0.164 |
0 |
0 |
0 |
0.000 |
86 |
|
[GLC]B:402 |
6 |
1 |
293 |
cf |
[GLC]B:401 |
x,y,z |
1_555 |
5 |
1 |
306 |
60.6 |
1.5 |
0.205 |
0 |
0 |
0 |
0.000 |
87 |
|
[GLC]I:402 |
6 |
1 |
292 |
cf |
[GLC]I:401 |
x,y,z |
1_555 |
5 |
1 |
304 |
56.5 |
1.5 |
0.171 |
0 |
0 |
0 |
0.000 |
| Average: |
61.6 |
1.5 |
0.171 |
0 |
0 |
0 |
0.000 |
| 36 |
88 |
|
[GLC]J:402 |
7 |
1 |
295 |
cf |
[GLC]J:401 |
x,y,z |
1_555 |
6 |
1 |
303 |
62.1 |
1.7 |
0.154 |
0 |
0 |
0 |
0.000 |
89 |
|
[GLC]D:402 |
6 |
1 |
295 |
cf |
[GLC]D:401 |
x,y,z |
1_555 |
6 |
1 |
305 |
61.7 |
1.5 |
0.187 |
0 |
0 |
0 |
0.000 |
90 |
|
[GLC]E:402 |
7 |
1 |
293 |
cf |
[GLC]E:401 |
x,y,z |
1_555 |
7 |
1 |
303 |
61.1 |
1.5 |
0.129 |
0 |
0 |
0 |
0.000 |
91 |
|
[GLC]L:402 |
6 |
1 |
294 |
cf |
[GLC]L:401 |
x,y,z |
1_555 |
6 |
1 |
305 |
56.2 |
1.3 |
0.173 |
0 |
0 |
0 |
0.000 |
92 |
|
[GLC]K:402 |
6 |
1 |
292 |
cf |
[GLC]K:401 |
x,y,z |
1_555 |
6 |
1 |
305 |
55.5 |
1.3 |
0.157 |
0 |
0 |
0 |
0.000 |
| Average: |
59.3 |
1.5 |
0.160 |
0 |
0 |
0 |
0.000 |
| 37 |
93 |
|
[PO4]D:404 |
4 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
15525 |
59.5 |
-2.6 |
0.899 |
2 |
0 |
0 |
0.061 |
| 38 |
94 |
|
[NA]H:404 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
15625 |
59.2 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.185 |
| 39 |
95 |
|
[CU]H:403 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
9 |
4 |
15625 |
49.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.777 |
96 |
|
[CU]E:403 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
10 |
4 |
15621 |
49.1 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.777 |
97 |
|
[CU]I:403 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
15460 |
48.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.777 |
98 |
|
[CU]D:403 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
15525 |
48.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.777 |
99 |
|
[CU]L:403 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
15611 |
48.0 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.777 |
100 |
|
[CU]K:403 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
7 |
3 |
15522 |
48.0 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.777 |
101 |
|
[CU]A:403 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
15547 |
47.8 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.777 |
102 |
|
[CU]F:403 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
15575 |
47.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.777 |
103 |
|
[CU]G:403 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
4 |
15613 |
47.5 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.777 |
104 |
|
[CU]C:403 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
15581 |
47.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.777 |
105 |
|
[CU]J:403 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
7 |
3 |
15584 |
47.3 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.777 |
106 |
|
[CU]B:403 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
15564 |
47.3 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.777 |
| Average: |
48.0 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.777 |
| 40 |
107 |
|
[NA]I:405 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
8 |
6 |
15460 |
48.0 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.241 |
| 41 |
108 |
|
[CU]A:403 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
15564 |
45.6 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.612 |
109 |
|
[CU]L:403 |
1 |
1 |
125 |
◊ |
D |
x-1,y,z |
1_455 |
7 |
4 |
15525 |
45.4 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.612 |
110 |
|
L |
8 |
5 |
15611 |
◊ |
[CU]D:403 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
45.3 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.612 |
111 |
|
I |
8 |
4 |
15460 |
◊ |
[CU]F:403 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
125 |
45.2 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.612 |
112 |
|
[CU]B:403 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
15547 |
44.9 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.612 |
113 |
|
[CU]K:403 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
15621 |
44.4 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.612 |
114 |
|
[CU]E:403 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
8 |
4 |
15522 |
44.0 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.612 |
115 |
|
[CU]I:403 |
1 |
1 |
125 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
4 |
15575 |
43.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.612 |
116 |
|
[CU]C:403 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
7 |
4 |
15613 |
43.7 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.612 |
117 |
|
[CU]G:403 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
15581 |
43.6 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.612 |
118 |
|
J |
9 |
4 |
15584 |
◊ |
[CU]H:403 |
x-1,y,z-1 |
1_454 |
1 |
1 |
125 |
43.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.612 |
119 |
|
[CU]J:403 |
1 |
1 |
125 |
◊ |
H |
x-1,y,z-1 |
1_454 |
7 |
4 |
15625 |
43.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.612 |
| Average: |
44.4 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.612 |
| 42 |
120 |
|
[SO4]K:406 |
4 |
1 |
185 |
cf |
[GLC]K:401 |
x,y,z |
1_555 |
6 |
1 |
305 |
44.1 |
-4.4 |
0.459 |
0 |
0 |
0 |
0.084 |
| 43 |
121 |
|
[PO4]G:404 |
4 |
1 |
188 |
◊ |
K |
x,y,z |
1_555 |
6 |
3 |
15522 |
43.2 |
-2.8 |
0.509 |
1 |
0 |
0 |
0.000 |
| 44 |
122 |
|
L |
5 |
3 |
15611 |
◊ |
[PO4]D:404 |
x-1,y,z |
1_455 |
4 |
1 |
189 |
42.6 |
-1.0 |
0.966 |
2 |
0 |
0 |
0.033 |
| 45 |
123 |
|
[PO4]L:404 |
4 |
1 |
189 |
f |
[GLC]L:401 |
x,y,z |
1_555 |
4 |
1 |
305 |
41.1 |
-1.3 |
0.616 |
0 |
0 |
0 |
0.022 |
| 46 |
124 |
|
A |
6 |
3 |
15547 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
6 |
3 |
15575 |
38.1 |
-0.0 |
0.612 |
0 |
0 |
0 |
0.000 |
| 47 |
125 |
|
L |
4 |
2 |
15611 |
◊ |
[PO4]D:405 |
x-1,y,z |
1_455 |
4 |
1 |
189 |
37.0 |
-1.6 |
0.856 |
0 |
0 |
0 |
0.028 |
| 48 |
126 |
|
[PO4]E:404 |
4 |
1 |
188 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
15621 |
35.0 |
-2.3 |
0.413 |
1 |
0 |
0 |
0.000 |
| 49 |
127 |
|
[NA]I:405 |
1 |
1 |
125 |
f |
[GLC]I:401 |
x,y,z |
1_555 |
4 |
1 |
304 |
29.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.075 |
| 50 |
128 |
|
J |
3 |
2 |
15584 |
◊ |
F |
x-1,y,z |
1_455 |
5 |
4 |
15575 |
24.3 |
1.4 |
0.911 |
0 |
0 |
0 |
0.000 |
129 |
|
A |
4 |
3 |
15547 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
4 |
2 |
15581 |
21.3 |
0.0 |
0.627 |
0 |
0 |
0 |
0.000 |
| Average: |
22.8 |
0.7 |
0.769 |
0 |
0 |
0 |
0.000 |
| 51 |
130 |
|
[SO4]K:406 |
3 |
1 |
185 |
f |
[GLC]K:402 |
x,y,z |
1_555 |
2 |
1 |
292 |
20.3 |
-1.9 |
0.594 |
0 |
0 |
0 |
0.036 |
| 52 |
131 |
|
[PO4]L:404 |
3 |
1 |
189 |
f |
[GLC]L:402 |
x,y,z |
1_555 |
3 |
1 |
294 |
19.1 |
-0.5 |
0.553 |
0 |
0 |
0 |
0.010 |
| 53 |
132 |
|
J |
2 |
1 |
15584 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
15525 |
16.3 |
0.0 |
0.522 |
0 |
0 |
0 |
0.000 |
| 54 |
133 |
|
[NA]I:405 |
1 |
1 |
125 |
f |
[GLC]I:402 |
x,y,z |
1_555 |
2 |
1 |
292 |
10.7 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| 55 |
134 |
|
[PO4]D:405 |
2 |
1 |
189 |
f |
[PO4]D:404 |
x,y,z |
1_555 |
1 |
1 |
189 |
5.5 |
-0.6 |
0.876 |
0 |
0 |
0 |
0.010 |
| 56 |
135 |
|
[PO4]I:406 |
1 |
1 |
189 |
f |
[GLC]I:401 |
x,y,z |
1_555 |
1 |
1 |
304 |
4.1 |
-0.2 |
0.365 |
0 |
0 |
0 |
0.006 |
| 57 |
136 |
|
D |
1 |
1 |
15525 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
15581 |
3.0 |
0.1 |
0.571 |
0 |
0 |
0 |
0.000 |
| 58 |
137 |
|
[SO4]L:405 |
1 |
1 |
185 |
f |
[GLC]L:401 |
x,y,z |
1_555 |
1 |
1 |
305 |
2.5 |
-0.3 |
0.408 |
0 |
0 |
0 |
0.006 |
| 59 |
138 |
|
[PO4]J:405 |
1 |
1 |
190 |
f |
[GLC]J:401 |
x,y,z |
1_555 |
1 |
1 |
303 |
1.2 |
-0.1 |
0.365 |
0 |
0 |
0 |
0.001 |
|