| ## |
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 |
|
F |
127 |
36 |
9505 |
◊ |
E |
x,y,z |
1_555 |
135 |
37 |
9134 |
1093.2 |
-4.2 |
0.732 |
19 |
5 |
0 |
0.276 |
2 |
|
B |
126 |
34 |
9431 |
◊ |
A |
x,y,z |
1_555 |
119 |
33 |
9375 |
1049.8 |
-3.8 |
0.618 |
18 |
11 |
0 |
0.276 |
3 |
|
H |
119 |
34 |
9282 |
◊ |
G |
x,y,z |
1_555 |
123 |
35 |
8783 |
1044.3 |
-2.2 |
0.779 |
21 |
5 |
0 |
0.276 |
4 |
|
D |
108 |
30 |
9349 |
◊ |
C |
x,y,z |
1_555 |
117 |
34 |
9282 |
963.6 |
-2.9 |
0.695 |
15 |
5 |
0 |
0.276 |
| Average: |
1037.7 |
-3.3 |
0.706 |
18 |
7 |
0 |
0.276 |
| 2 |
5 |
|
B |
36 |
12 |
9431 |
◊ |
F |
x-1/2,-y+1/2,-z |
4_455 |
33 |
12 |
9505 |
379.8 |
-3.7 |
0.331 |
4 |
1 |
0 |
0.000 |
| 3 |
6 |
|
C |
33 |
10 |
9282 |
◊ |
H |
-x+1/2,y-1/2,-z+1 |
3_546 |
30 |
11 |
9282 |
329.6 |
-6.4 |
0.095 |
3 |
0 |
0 |
0.000 |
| 4 |
7 |
|
C |
29 |
10 |
9282 |
◊ |
A |
x,y,z |
1_555 |
38 |
12 |
9375 |
272.4 |
-0.5 |
0.407 |
1 |
0 |
0 |
0.000 |
| 5 |
8 |
|
C |
32 |
9 |
9282 |
◊ |
E |
-x+1/2,y-1/2,-z+1 |
3_546 |
36 |
11 |
9134 |
268.6 |
2.2 |
0.862 |
5 |
2 |
0 |
0.000 |
| 6 |
9 |
|
[EPE]E:1211 |
15 |
1 |
410 |
◊ |
E |
x,y,z |
1_555 |
36 |
13 |
9134 |
243.6 |
6.9 |
0.285 |
5 |
0 |
0 |
0.000 |
| 7 |
10 |
|
[EPE]A:1216 |
15 |
1 |
408 |
◊ |
A |
x,y,z |
1_555 |
37 |
13 |
9375 |
240.9 |
6.3 |
0.222 |
2 |
0 |
0 |
0.000 |
11 |
|
[EPE]D:1210 |
14 |
1 |
406 |
◊ |
D |
x,y,z |
1_555 |
41 |
13 |
9349 |
236.9 |
6.2 |
0.308 |
2 |
0 |
0 |
0.000 |
| Average: |
238.9 |
6.3 |
0.265 |
2 |
0 |
0 |
0.000 |
| 8 |
12 |
|
[EPE]C:1219 |
15 |
1 |
406 |
◊ |
C |
x,y,z |
1_555 |
35 |
12 |
9282 |
238.4 |
6.6 |
0.218 |
6 |
0 |
0 |
0.000 |
| 9 |
13 |
|
[EPE]B:1225 |
15 |
1 |
407 |
◊ |
B |
x,y,z |
1_555 |
38 |
14 |
9431 |
238.3 |
6.3 |
0.225 |
3 |
0 |
0 |
0.000 |
| 10 |
14 |
|
[EPE]H:1210 |
15 |
1 |
407 |
◊ |
H |
x,y,z |
1_555 |
34 |
11 |
9282 |
237.4 |
6.2 |
0.228 |
2 |
0 |
0 |
0.000 |
| 11 |
15 |
|
[EPE]G:1215 |
15 |
1 |
411 |
◊ |
G |
x,y,z |
1_555 |
38 |
13 |
8783 |
236.5 |
5.9 |
0.200 |
4 |
0 |
0 |
0.000 |
| 12 |
16 |
|
G |
29 |
10 |
8783 |
◊ |
F |
x-1/2,-y+1/2,-z+1 |
4_456 |
26 |
8 |
9505 |
213.8 |
-0.4 |
0.674 |
4 |
3 |
0 |
0.000 |
| 13 |
17 |
|
[EPE]F:1218 |
15 |
1 |
410 |
◊ |
F |
x,y,z |
1_555 |
35 |
9 |
9505 |
206.9 |
3.8 |
0.068 |
0 |
0 |
0 |
0.000 |
| 14 |
18 |
|
A |
23 |
7 |
9375 |
◊ |
E |
-x+1/2,y-1/2,-z+1 |
3_546 |
24 |
4 |
9134 |
187.8 |
-2.4 |
0.393 |
0 |
0 |
0 |
0.000 |
| 15 |
19 |
|
C |
21 |
4 |
9282 |
◊ |
D |
x,y,z-1 |
1_554 |
16 |
6 |
9349 |
175.3 |
-1.7 |
0.359 |
0 |
0 |
0 |
0.000 |
| 16 |
20 |
|
B |
21 |
7 |
9431 |
◊ |
G |
x,y,z-1 |
1_554 |
22 |
8 |
8783 |
172.6 |
-1.3 |
0.521 |
0 |
0 |
0 |
0.000 |
| 17 |
21 |
|
[SGN]B:1210 |
15 |
1 |
437 |
f |
B |
x,y,z |
1_555 |
22 |
7 |
9431 |
164.4 |
2.1 |
0.306 |
4 |
0 |
0 |
0.000 |
| 18 |
22 |
|
B |
22 |
7 |
9431 |
◊ |
D |
x-1/2,-y+1/2,-z+1 |
4_456 |
13 |
4 |
9349 |
161.3 |
-0.3 |
0.558 |
2 |
4 |
0 |
0.000 |
| 19 |
23 |
|
D |
22 |
9 |
9349 |
◊ |
[SGN]G:1209 |
-x+1/2,y-1/2,-z+2 |
3_547 |
13 |
1 |
444 |
148.3 |
0.4 |
0.247 |
0 |
0 |
0 |
0.000 |
| 20 |
24 |
|
[SGN]B:1220 |
14 |
1 |
440 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
9431 |
145.7 |
1.3 |
0.268 |
3 |
0 |
0 |
0.000 |
25 |
|
[SGN]C:1214 |
14 |
1 |
435 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
9282 |
141.9 |
1.3 |
0.272 |
4 |
0 |
0 |
0.000 |
26 |
|
[SGN]B:1212 |
13 |
1 |
439 |
◊ |
H |
x,y,z |
1_555 |
13 |
5 |
9282 |
116.9 |
1.2 |
0.283 |
4 |
0 |
0 |
0.000 |
| Average: |
134.9 |
1.3 |
0.274 |
4 |
0 |
0 |
0.000 |
| 21 |
27 |
|
[SGN]C:1212 |
14 |
1 |
439 |
◊ |
F |
x,y,z |
1_555 |
23 |
7 |
9505 |
135.1 |
1.2 |
0.242 |
0 |
0 |
0 |
0.000 |
| 22 |
28 |
|
F |
13 |
5 |
9505 |
◊ |
D |
x,y,z-1 |
1_554 |
17 |
6 |
9349 |
133.5 |
-0.9 |
0.526 |
1 |
0 |
0 |
0.000 |
| 23 |
29 |
|
G |
16 |
5 |
8783 |
◊ |
D |
x-1/2,-y+1/2,-z+2 |
4_457 |
18 |
6 |
9349 |
133.1 |
-2.6 |
0.283 |
1 |
0 |
0 |
0.000 |
| 24 |
30 |
|
[SGN]A:1210 |
14 |
1 |
439 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
16 |
6 |
9134 |
124.7 |
1.4 |
0.288 |
3 |
0 |
0 |
0.000 |
| 25 |
31 |
|
[SGN]F:1212 |
13 |
1 |
440 |
◊ |
F |
x,y,z |
1_555 |
14 |
5 |
9505 |
122.2 |
1.3 |
0.324 |
4 |
0 |
0 |
0.000 |
32 |
|
[SGN]G:1211 |
14 |
1 |
441 |
◊ |
G |
x,y,z |
1_555 |
16 |
6 |
8783 |
118.2 |
1.2 |
0.249 |
3 |
0 |
0 |
0.000 |
| Average: |
120.2 |
1.3 |
0.286 |
4 |
0 |
0 |
0.000 |
| 26 |
33 |
|
[SO4]F:1216 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
23 |
8 |
9505 |
115.0 |
-19.1 |
0.704 |
7 |
0 |
0 |
0.349 |
| 27 |
34 |
|
B |
13 |
4 |
9431 |
◊ |
A |
x,y,z-1 |
1_554 |
9 |
4 |
9375 |
111.1 |
-0.3 |
0.588 |
0 |
0 |
0 |
0.000 |
35 |
|
F |
13 |
4 |
9505 |
◊ |
E |
x,y,z-1 |
1_554 |
9 |
5 |
9134 |
79.2 |
-1.4 |
0.357 |
0 |
0 |
0 |
0.000 |
| Average: |
95.2 |
-0.9 |
0.472 |
0 |
0 |
0 |
0.000 |
| 28 |
36 |
|
[SO4]B:1216 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
9431 |
109.8 |
-19.3 |
0.709 |
9 |
0 |
0 |
0.478 |
| 29 |
37 |
|
[SO4]E:1210 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
18 |
8 |
9134 |
109.3 |
-18.0 |
0.731 |
5 |
0 |
0 |
0.317 |
| 30 |
38 |
|
[SO4]D:1209 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
19 |
8 |
9349 |
107.4 |
-19.1 |
0.707 |
5 |
0 |
0 |
0.156 |
| 31 |
39 |
|
[SO4]C:1209 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
9282 |
106.9 |
-17.9 |
0.698 |
7 |
0 |
0 |
0.149 |
| 32 |
40 |
|
[IDS]F:1215 |
7 |
1 |
356 |
◊ |
F |
x,y,z |
1_555 |
13 |
6 |
9505 |
103.4 |
1.1 |
0.659 |
2 |
0 |
0 |
0.000 |
| 33 |
41 |
|
[SO4]A:1215 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
9375 |
100.5 |
-15.9 |
0.722 |
3 |
0 |
0 |
0.353 |
| 34 |
42 |
|
[SO4]H:1209 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
19 |
8 |
9282 |
96.8 |
-14.2 |
0.800 |
3 |
0 |
0 |
0.101 |
| 35 |
43 |
|
[SGN]B:1220 |
10 |
1 |
440 |
cf |
[IDS]B:1219 |
x,y,z |
1_555 |
9 |
1 |
368 |
96.0 |
0.9 |
0.364 |
0 |
0 |
0 |
0.000 |
44 |
|
[SGN]B:1214 |
11 |
1 |
441 |
cf |
[IDS]B:1213 |
x,y,z |
1_555 |
11 |
1 |
369 |
95.2 |
1.1 |
0.355 |
1 |
0 |
0 |
0.000 |
45 |
|
[SGN]A:1210 |
10 |
1 |
439 |
cf |
[IDS]A:1209 |
x,y,z |
1_555 |
10 |
1 |
379 |
90.6 |
1.0 |
0.379 |
1 |
0 |
0 |
0.000 |
46 |
|
[SGN]G:1211 |
10 |
1 |
441 |
cf |
[IDS]G:1210 |
x,y,z |
1_555 |
10 |
1 |
369 |
88.6 |
1.0 |
0.375 |
1 |
0 |
0 |
0.000 |
| Average: |
92.6 |
1.0 |
0.368 |
1 |
0 |
0 |
0.000 |
| 36 |
47 |
|
[IDS]C:1217 |
7 |
1 |
369 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
9282 |
93.9 |
1.2 |
0.722 |
3 |
0 |
0 |
0.000 |
| 37 |
48 |
|
[SGN]C:1216 |
11 |
1 |
442 |
cf |
[IDS]C:1215 |
x,y,z |
1_555 |
10 |
1 |
366 |
93.5 |
1.1 |
0.358 |
2 |
0 |
0 |
0.000 |
49 |
|
[SGN]G:1213 |
10 |
1 |
443 |
cf |
[IDS]G:1212 |
x,y,z |
1_555 |
12 |
1 |
371 |
86.6 |
0.5 |
0.352 |
0 |
0 |
0 |
0.000 |
50 |
|
[SGN]A:1212 |
10 |
1 |
443 |
cf |
[IDS]A:1211 |
x,y,z |
1_555 |
11 |
1 |
372 |
86.5 |
0.7 |
0.376 |
0 |
0 |
0 |
0.000 |
51 |
|
[SGN]B:1222 |
10 |
1 |
442 |
cf |
[IDS]B:1221 |
x,y,z |
1_555 |
11 |
1 |
370 |
83.4 |
0.6 |
0.333 |
0 |
0 |
0 |
0.000 |
| Average: |
87.5 |
0.7 |
0.355 |
1 |
0 |
0 |
0.000 |
| 38 |
52 |
|
[IDS]A:1209 |
11 |
1 |
379 |
◊ |
A |
x,y,z |
1_555 |
9 |
6 |
9375 |
93.1 |
-1.5 |
0.479 |
1 |
0 |
0 |
0.000 |
53 |
|
D |
7 |
4 |
9349 |
◊ |
[IDS]G:1210 |
-x+1/2,y-1/2,-z+2 |
3_547 |
7 |
1 |
369 |
62.5 |
-0.6 |
0.544 |
1 |
0 |
0 |
0.000 |
| Average: |
77.8 |
-1.1 |
0.511 |
1 |
0 |
0 |
0.000 |
| 39 |
54 |
|
[SGN]F:1212 |
9 |
1 |
440 |
cf |
[IDS]F:1211 |
x,y,z |
1_555 |
10 |
1 |
370 |
90.6 |
1.1 |
0.436 |
1 |
0 |
0 |
0.000 |
| 40 |
55 |
|
[SO4]F:1217 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
17 |
7 |
9505 |
89.6 |
-13.9 |
0.777 |
3 |
0 |
0 |
0.238 |
| 41 |
56 |
|
[SGN]F:1214 |
10 |
1 |
442 |
cf |
[IDS]F:1213 |
x,y,z |
1_555 |
10 |
1 |
369 |
89.1 |
0.7 |
0.348 |
1 |
0 |
0 |
0.000 |
| 42 |
57 |
|
[SGN]B:1212 |
9 |
1 |
439 |
cf |
[IDS]B:1211 |
x,y,z |
1_555 |
10 |
1 |
372 |
88.3 |
1.1 |
0.410 |
1 |
0 |
0 |
0.000 |
| 43 |
58 |
|
[IDS]B:1221 |
8 |
1 |
370 |
◊ |
B |
x,y,z |
1_555 |
11 |
6 |
9431 |
87.8 |
-2.9 |
0.344 |
2 |
0 |
0 |
0.000 |
59 |
|
[IDS]C:1215 |
6 |
1 |
366 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
9282 |
69.3 |
-2.8 |
0.307 |
2 |
0 |
0 |
0.000 |
| Average: |
78.6 |
-2.8 |
0.326 |
2 |
0 |
0 |
0.000 |
| 44 |
60 |
|
[SGN]A:1212 |
12 |
1 |
443 |
cf |
[IDS]A:1213 |
x,y,z |
1_555 |
9 |
1 |
366 |
86.8 |
0.7 |
0.181 |
0 |
0 |
0 |
0.000 |
61 |
|
[SGN]B:1222 |
10 |
1 |
442 |
cf |
[IDS]B:1223 |
x,y,z |
1_555 |
9 |
1 |
367 |
85.4 |
0.8 |
0.213 |
0 |
0 |
0 |
0.000 |
| Average: |
86.1 |
0.8 |
0.197 |
0 |
0 |
0 |
0.000 |
| 45 |
62 |
|
H |
9 |
3 |
9282 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
9134 |
84.9 |
1.2 |
0.716 |
2 |
0 |
0 |
0.000 |
| 46 |
63 |
|
[SGN]C:1214 |
10 |
1 |
435 |
cf |
[IDS]C:1213 |
x,y,z |
1_555 |
10 |
1 |
369 |
84.8 |
0.9 |
0.356 |
1 |
0 |
0 |
0.000 |
| 47 |
64 |
|
[SGN]B:1222 |
9 |
1 |
442 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
9431 |
84.1 |
1.6 |
0.455 |
1 |
0 |
0 |
0.000 |
65 |
|
[SGN]F:1214 |
6 |
1 |
442 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
9505 |
69.4 |
1.6 |
0.571 |
1 |
0 |
0 |
0.000 |
66 |
|
[SGN]G:1213 |
6 |
1 |
443 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
8783 |
65.0 |
1.4 |
0.555 |
1 |
0 |
0 |
0.000 |
67 |
|
[SGN]B:1214 |
5 |
1 |
441 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
9282 |
51.4 |
-0.0 |
0.251 |
1 |
0 |
0 |
0.000 |
| Average: |
67.5 |
1.1 |
0.458 |
1 |
0 |
0 |
0.000 |
| 48 |
68 |
|
[IDS]B:1223 |
7 |
1 |
367 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
9431 |
83.6 |
1.1 |
0.714 |
2 |
0 |
0 |
0.000 |
| 49 |
69 |
|
[SGN]G:1213 |
10 |
1 |
443 |
cf |
[IDS]G:1214 |
x,y,z |
1_555 |
10 |
1 |
360 |
83.4 |
0.8 |
0.193 |
0 |
0 |
0 |
0.000 |
70 |
|
[SGN]F:1214 |
11 |
1 |
442 |
cf |
[IDS]F:1215 |
x,y,z |
1_555 |
9 |
1 |
356 |
79.9 |
0.9 |
0.173 |
0 |
0 |
0 |
0.000 |
| Average: |
81.7 |
0.9 |
0.183 |
0 |
0 |
0 |
0.000 |
| 50 |
71 |
|
[SGN]C:1210 |
11 |
1 |
447 |
f |
D |
x,y,z-1 |
1_554 |
12 |
5 |
9349 |
83.2 |
0.8 |
0.312 |
1 |
0 |
0 |
0.000 |
| 51 |
72 |
|
[SGN]F:1210 |
9 |
1 |
449 |
cf |
[IDS]F:1211 |
x,y,z |
1_555 |
10 |
1 |
370 |
82.7 |
1.9 |
0.226 |
0 |
0 |
0 |
0.000 |
73 |
|
[SGN]B:1218 |
9 |
1 |
438 |
cf |
[IDS]B:1219 |
x,y,z |
1_555 |
11 |
1 |
368 |
80.8 |
1.8 |
0.231 |
0 |
0 |
0 |
0.000 |
| Average: |
81.8 |
1.8 |
0.229 |
0 |
0 |
0 |
0.000 |
| 52 |
74 |
|
[SGN]B:1218 |
10 |
1 |
438 |
f |
C |
x,y,z-1 |
1_554 |
13 |
7 |
9282 |
82.1 |
0.5 |
0.287 |
0 |
0 |
0 |
0.000 |
| 53 |
75 |
|
[SGN]B:1220 |
9 |
1 |
440 |
cf |
[IDS]B:1221 |
x,y,z |
1_555 |
10 |
1 |
370 |
82.0 |
1.8 |
0.219 |
0 |
0 |
0 |
0.000 |
76 |
|
[SGN]A:1210 |
9 |
1 |
439 |
cf |
[IDS]A:1211 |
x,y,z |
1_555 |
10 |
1 |
372 |
81.8 |
1.8 |
0.221 |
0 |
0 |
0 |
0.000 |
77 |
|
[SGN]G:1211 |
9 |
1 |
441 |
cf |
[IDS]G:1212 |
x,y,z |
1_555 |
10 |
1 |
371 |
77.5 |
1.9 |
0.210 |
0 |
0 |
0 |
0.000 |
78 |
|
[SGN]C:1214 |
7 |
1 |
435 |
cf |
[IDS]C:1215 |
x,y,z |
1_555 |
10 |
1 |
366 |
76.9 |
1.8 |
0.274 |
0 |
0 |
0 |
0.000 |
| Average: |
79.6 |
1.8 |
0.231 |
0 |
0 |
0 |
0.000 |
| 54 |
79 |
|
[SGN]F:1212 |
10 |
1 |
440 |
cf |
[IDS]F:1213 |
x,y,z |
1_555 |
10 |
1 |
369 |
82.0 |
1.6 |
0.215 |
0 |
0 |
0 |
0.000 |
| 55 |
80 |
|
D |
11 |
4 |
9349 |
◊ |
[IDS]G:1212 |
-x+1/2,y-1/2,-z+2 |
3_547 |
7 |
1 |
371 |
81.9 |
1.1 |
0.693 |
2 |
0 |
0 |
0.000 |
| 56 |
81 |
|
[SGN]C:1210 |
10 |
1 |
447 |
cf |
[IDS]C:1211 |
x,y,z |
1_555 |
11 |
1 |
365 |
81.6 |
1.4 |
0.220 |
0 |
0 |
0 |
0.000 |
| 57 |
82 |
|
G |
13 |
5 |
8783 |
◊ |
[SGN]C:1216 |
x-1/2,-y+1/2,-z+1 |
4_456 |
5 |
1 |
442 |
79.8 |
0.3 |
0.420 |
1 |
0 |
0 |
0.000 |
| 58 |
83 |
|
[IDS]A:1213 |
6 |
1 |
366 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
9 |
5 |
9134 |
78.9 |
0.9 |
0.689 |
2 |
0 |
0 |
0.000 |
| 59 |
84 |
|
[IDS]B:1217 |
8 |
1 |
378 |
◊ |
A |
x,y,z-1 |
1_554 |
10 |
5 |
9375 |
78.5 |
1.5 |
0.764 |
2 |
0 |
0 |
0.000 |
| 60 |
85 |
|
[SGN]C:1212 |
8 |
1 |
439 |
cf |
[IDS]C:1213 |
x,y,z |
1_555 |
10 |
1 |
369 |
78.4 |
1.5 |
0.205 |
0 |
0 |
0 |
0.000 |
| 61 |
86 |
|
[IDS]B:1209 |
8 |
1 |
376 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
9431 |
78.3 |
0.2 |
0.524 |
1 |
0 |
0 |
0.006 |
| 62 |
87 |
|
[IDS]A:1211 |
7 |
1 |
372 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
9375 |
77.8 |
1.4 |
0.723 |
2 |
0 |
0 |
0.000 |
| 63 |
88 |
|
[EPE]A:1216 |
8 |
1 |
408 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
9282 |
77.8 |
1.0 |
0.032 |
1 |
0 |
0 |
0.000 |
| 64 |
89 |
|
[IDS]B:1215 |
5 |
1 |
363 |
◊ |
H |
x,y,z |
1_555 |
10 |
5 |
9282 |
77.1 |
0.3 |
0.518 |
1 |
0 |
0 |
0.000 |
| 65 |
90 |
|
[EPE]C:1219 |
7 |
1 |
406 |
f |
E |
-x+1/2,y-1/2,-z+1 |
3_546 |
9 |
4 |
9134 |
77.1 |
1.3 |
0.058 |
2 |
0 |
0 |
0.000 |
| 66 |
91 |
|
[SGN]C:1218 |
9 |
1 |
430 |
cf |
[IDS]C:1217 |
x,y,z |
1_555 |
7 |
1 |
369 |
76.8 |
0.4 |
0.173 |
0 |
0 |
0 |
0.000 |
| 67 |
92 |
|
[SGN]B:1212 |
8 |
1 |
439 |
cf |
[IDS]B:1213 |
x,y,z |
1_555 |
10 |
1 |
369 |
75.6 |
1.8 |
0.241 |
0 |
0 |
0 |
0.000 |
| 68 |
93 |
|
H |
8 |
4 |
9282 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
9431 |
74.4 |
-1.2 |
0.342 |
0 |
0 |
0 |
0.000 |
| 69 |
94 |
|
[SGN]B:1210 |
7 |
1 |
437 |
cf |
[IDS]B:1211 |
x,y,z |
1_555 |
9 |
1 |
372 |
74.4 |
1.6 |
0.264 |
0 |
0 |
0 |
0.000 |
| 70 |
95 |
|
[SGN]C:1216 |
10 |
1 |
442 |
cf |
[IDS]C:1217 |
x,y,z |
1_555 |
11 |
1 |
369 |
74.2 |
1.7 |
0.211 |
0 |
0 |
0 |
0.000 |
| 71 |
96 |
|
[IDS]G:1214 |
5 |
1 |
360 |
◊ |
G |
x,y,z |
1_555 |
13 |
5 |
8783 |
73.7 |
0.3 |
0.556 |
1 |
0 |
0 |
0.000 |
| 72 |
97 |
|
[SGN]G:1209 |
9 |
1 |
444 |
cf |
[IDS]G:1210 |
x,y,z |
1_555 |
9 |
1 |
369 |
73.5 |
1.4 |
0.202 |
0 |
0 |
0 |
0.000 |
| 73 |
98 |
|
[SGN]B:1224 |
8 |
1 |
435 |
cf |
[IDS]B:1223 |
x,y,z |
1_555 |
9 |
1 |
367 |
73.0 |
0.4 |
0.241 |
0 |
0 |
0 |
0.000 |
99 |
|
[SGN]A:1214 |
8 |
1 |
433 |
cf |
[IDS]A:1213 |
x,y,z |
1_555 |
7 |
1 |
366 |
70.0 |
0.6 |
0.227 |
0 |
0 |
0 |
0.000 |
| Average: |
71.5 |
0.5 |
0.234 |
0 |
0 |
0 |
0.000 |
| 74 |
100 |
|
[SGN]B:1214 |
10 |
1 |
441 |
cf |
[IDS]B:1215 |
x,y,z |
1_555 |
8 |
1 |
363 |
72.8 |
1.7 |
0.190 |
0 |
0 |
0 |
0.000 |
| 75 |
101 |
|
[SGN]B:1218 |
9 |
1 |
438 |
cf |
[IDS]B:1217 |
x,y,z |
1_555 |
6 |
1 |
378 |
71.4 |
0.6 |
0.348 |
1 |
0 |
0 |
0.000 |
| 76 |
102 |
|
[SGN]C:1216 |
6 |
1 |
442 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
9282 |
70.2 |
1.6 |
0.599 |
0 |
0 |
0 |
0.000 |
103 |
|
[SGN]A:1212 |
6 |
1 |
443 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
9 |
4 |
9134 |
67.0 |
1.6 |
0.589 |
1 |
0 |
0 |
0.000 |
| Average: |
68.6 |
1.6 |
0.594 |
1 |
0 |
0 |
0.000 |
| 77 |
104 |
|
[SGN]B:1210 |
11 |
1 |
437 |
cf |
[IDS]B:1209 |
x,y,z |
1_555 |
7 |
1 |
376 |
68.7 |
0.1 |
0.218 |
0 |
0 |
0 |
0.000 |
| 78 |
105 |
|
[SGN]C:1212 |
9 |
1 |
439 |
cf |
[IDS]C:1211 |
x,y,z |
1_555 |
7 |
1 |
365 |
68.6 |
0.4 |
0.301 |
0 |
0 |
0 |
0.000 |
| 79 |
106 |
|
[IDS]A:1211 |
6 |
1 |
372 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
7 |
5 |
9134 |
59.7 |
-2.3 |
0.366 |
3 |
0 |
0 |
0.000 |
107 |
|
[IDS]G:1212 |
5 |
1 |
371 |
◊ |
G |
x,y,z |
1_555 |
6 |
4 |
8783 |
48.1 |
-2.0 |
0.350 |
3 |
0 |
0 |
0.000 |
| Average: |
53.9 |
-2.2 |
0.358 |
3 |
0 |
0 |
0.000 |
| 80 |
108 |
|
[IDS]F:1213 |
6 |
1 |
369 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
9505 |
54.2 |
-2.8 |
0.309 |
1 |
0 |
0 |
0.000 |
| 81 |
109 |
|
[IDS]B:1221 |
8 |
1 |
370 |
f |
C |
x,y,z-1 |
1_554 |
7 |
4 |
9282 |
53.4 |
1.3 |
0.723 |
1 |
0 |
0 |
0.000 |
| 82 |
110 |
|
[SGN]C:1218 |
4 |
1 |
430 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
9282 |
51.0 |
0.3 |
0.250 |
0 |
0 |
0 |
0.000 |
| 83 |
111 |
|
C |
9 |
2 |
9282 |
◊ |
[EPE]E:1211 |
-x+1/2,y-1/2,-z+1 |
3_546 |
4 |
1 |
410 |
50.7 |
0.6 |
0.103 |
1 |
0 |
0 |
0.000 |
| 84 |
112 |
|
[SGN]F:1210 |
8 |
1 |
449 |
◊ |
H |
x,y,z-1 |
1_554 |
5 |
2 |
9282 |
49.9 |
1.6 |
0.347 |
1 |
0 |
0 |
0.000 |
| 85 |
113 |
|
[IDS]C:1213 |
7 |
1 |
369 |
◊ |
F |
x,y,z |
1_555 |
8 |
5 |
9505 |
48.0 |
0.4 |
0.632 |
0 |
0 |
0 |
0.000 |
| 86 |
114 |
|
D |
5 |
3 |
9349 |
◊ |
[SGN]G:1213 |
-x+1/2,y-1/2,-z+2 |
3_547 |
4 |
1 |
443 |
47.0 |
0.9 |
0.505 |
1 |
0 |
0 |
0.000 |
| 87 |
115 |
|
[SGN]A:1212 |
6 |
1 |
443 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
9375 |
46.3 |
0.8 |
0.408 |
1 |
0 |
0 |
0.000 |
| 88 |
116 |
|
[IDS]B:1211 |
6 |
1 |
372 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
9431 |
44.7 |
0.3 |
0.632 |
0 |
0 |
0 |
0.000 |
| 89 |
117 |
|
[SGN]A:1210 |
8 |
1 |
439 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
9375 |
43.3 |
0.6 |
0.304 |
0 |
0 |
0 |
0.000 |
| 90 |
118 |
|
[EPE]B:1225 |
5 |
1 |
407 |
f |
D |
x-1/2,-y+1/2,-z+1 |
4_456 |
4 |
2 |
9349 |
40.7 |
0.2 |
0.047 |
0 |
0 |
0 |
0.000 |
| 91 |
119 |
|
G |
4 |
1 |
8783 |
◊ |
G |
-x,-y+1,z |
2_565 |
4 |
1 |
8783 |
40.1 |
0.8 |
0.862 |
0 |
0 |
0 |
0.000 |
| 92 |
120 |
|
G |
5 |
1 |
8783 |
f |
[EPE]F:1218 |
x-1/2,-y+1/2,-z+1 |
4_456 |
4 |
1 |
410 |
39.0 |
0.2 |
0.080 |
0 |
0 |
0 |
0.000 |
| 93 |
121 |
|
[IDS]B:1213 |
5 |
1 |
369 |
◊ |
H |
x,y,z |
1_555 |
6 |
4 |
9282 |
38.8 |
-2.2 |
0.299 |
0 |
0 |
0 |
0.000 |
| 94 |
122 |
|
[SGN]B:1224 |
4 |
1 |
435 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
9431 |
38.0 |
0.8 |
0.245 |
0 |
0 |
0 |
0.000 |
| 95 |
123 |
|
[EPE]G:1215 |
4 |
1 |
411 |
f |
F |
x-1/2,-y+1/2,-z+1 |
4_456 |
7 |
3 |
9505 |
37.8 |
0.1 |
0.076 |
0 |
0 |
0 |
0.000 |
| 96 |
124 |
|
G |
2 |
2 |
8783 |
◊ |
[IDS]C:1215 |
x-1/2,-y+1/2,-z+1 |
4_456 |
4 |
1 |
366 |
36.4 |
0.1 |
0.237 |
0 |
0 |
0 |
0.000 |
| 97 |
125 |
|
[SGN]F:1210 |
3 |
1 |
449 |
f |
E |
x,y,z-1 |
1_554 |
8 |
4 |
9134 |
33.4 |
0.1 |
0.420 |
0 |
0 |
0 |
0.000 |
| 98 |
126 |
|
[SGN]B:1220 |
5 |
1 |
440 |
f |
C |
x,y,z-1 |
1_554 |
3 |
2 |
9282 |
32.3 |
1.3 |
0.404 |
1 |
0 |
0 |
0.000 |
| 99 |
127 |
|
[SGN]B:1222 |
3 |
1 |
442 |
f |
C |
x,y,z-1 |
1_554 |
5 |
2 |
9282 |
31.2 |
0.3 |
0.422 |
0 |
0 |
0 |
0.000 |
| 100 |
128 |
|
[SGN]C:1210 |
3 |
1 |
447 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
9505 |
29.6 |
0.1 |
0.364 |
0 |
0 |
0 |
0.000 |
| 101 |
129 |
|
[IDS]B:1219 |
7 |
1 |
368 |
f |
C |
x,y,z-1 |
1_554 |
2 |
1 |
9282 |
28.9 |
-0.3 |
0.602 |
0 |
0 |
0 |
0.002 |
| 102 |
130 |
|
[SGN]B:1218 |
1 |
1 |
438 |
◊ |
A |
x,y,z-1 |
1_554 |
5 |
3 |
9375 |
24.9 |
0.2 |
0.537 |
0 |
0 |
0 |
0.000 |
| 103 |
131 |
|
[SGN]B:1218 |
3 |
1 |
438 |
f |
[SO4]C:1209 |
x,y,z-1 |
1_554 |
4 |
1 |
184 |
23.1 |
-2.5 |
0.499 |
0 |
0 |
0 |
0.018 |
| 104 |
132 |
|
[IDS]C:1211 |
3 |
1 |
365 |
◊ |
F |
x,y,z |
1_555 |
6 |
3 |
9505 |
22.8 |
0.2 |
0.586 |
0 |
0 |
0 |
0.000 |
| 105 |
133 |
|
D |
5 |
3 |
9349 |
◊ |
[SGN]G:1211 |
-x+1/2,y-1/2,-z+2 |
3_547 |
4 |
1 |
441 |
22.7 |
0.1 |
0.338 |
0 |
0 |
0 |
0.000 |
| 106 |
134 |
|
[SGN]B:1222 |
3 |
1 |
442 |
◊ |
E |
-x+1/2,y-1/2,-z |
3_545 |
2 |
1 |
9134 |
21.8 |
-0.1 |
0.230 |
0 |
0 |
0 |
0.000 |
| 107 |
135 |
|
[SGN]A:1214 |
3 |
1 |
433 |
f |
E |
-x+1/2,y-1/2,-z+1 |
3_546 |
1 |
1 |
9134 |
21.1 |
-0.1 |
0.113 |
0 |
0 |
0 |
0.002 |
| 108 |
136 |
|
[SO4]E:1210 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
9505 |
20.0 |
-2.4 |
0.488 |
0 |
0 |
0 |
0.038 |
| 109 |
137 |
|
[SGN]A:1214 |
3 |
1 |
433 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
3 |
1 |
9134 |
18.8 |
0.5 |
0.315 |
0 |
0 |
0 |
0.000 |
| 110 |
138 |
|
[SGN]B:1224 |
3 |
1 |
435 |
◊ |
E |
-x+1/2,y-1/2,-z |
3_545 |
2 |
1 |
9134 |
18.7 |
0.7 |
0.324 |
0 |
0 |
0 |
0.000 |
| 111 |
139 |
|
[IDS]F:1215 |
2 |
1 |
356 |
f |
[IDS]F:1213 |
x,y,z |
1_555 |
3 |
1 |
369 |
18.7 |
-0.6 |
0.384 |
0 |
0 |
0 |
0.009 |
| 112 |
140 |
|
[IDS]B:1215 |
2 |
1 |
363 |
f |
[IDS]B:1213 |
x,y,z |
1_555 |
3 |
1 |
369 |
18.2 |
-0.7 |
0.383 |
0 |
0 |
0 |
0.015 |
| 113 |
141 |
|
[IDS]C:1217 |
1 |
1 |
369 |
f |
[IDS]C:1215 |
x,y,z |
1_555 |
2 |
1 |
366 |
16.3 |
-0.7 |
0.336 |
0 |
0 |
0 |
0.005 |
| 114 |
142 |
|
[IDS]A:1213 |
2 |
1 |
366 |
f |
[IDS]A:1211 |
x,y,z |
1_555 |
3 |
1 |
372 |
15.4 |
-0.4 |
0.429 |
0 |
0 |
0 |
0.006 |
143 |
|
[IDS]B:1223 |
2 |
1 |
367 |
f |
[IDS]B:1221 |
x,y,z |
1_555 |
3 |
1 |
370 |
10.8 |
0.0 |
0.469 |
0 |
0 |
0 |
0.006 |
| Average: |
13.1 |
-0.2 |
0.449 |
0 |
0 |
0 |
0.006 |
| 115 |
144 |
|
B |
1 |
1 |
9431 |
◊ |
C |
x,y,z-1 |
1_554 |
3 |
1 |
9282 |
13.8 |
0.6 |
0.815 |
0 |
0 |
0 |
0.000 |
| 116 |
145 |
|
[EPE]E:1211 |
3 |
1 |
410 |
f |
H |
x,y,z |
1_555 |
2 |
1 |
9282 |
11.0 |
0.1 |
0.102 |
0 |
0 |
0 |
0.000 |
| 117 |
146 |
|
[IDS]G:1214 |
2 |
1 |
360 |
f |
[IDS]G:1212 |
x,y,z |
1_555 |
3 |
1 |
371 |
10.9 |
-0.4 |
0.390 |
0 |
0 |
0 |
0.000 |
| 118 |
147 |
|
[IDS]B:1211 |
3 |
1 |
372 |
f |
[IDS]B:1209 |
x,y,z |
1_555 |
2 |
1 |
376 |
10.9 |
-0.4 |
0.369 |
0 |
0 |
0 |
0.007 |
| 119 |
148 |
|
[IDS]B:1221 |
1 |
1 |
370 |
◊ |
E |
-x+1/2,y-1/2,-z |
3_545 |
1 |
1 |
9134 |
10.2 |
-0.0 |
0.301 |
0 |
0 |
0 |
0.000 |
| 120 |
149 |
|
[IDS]C:1211 |
2 |
1 |
365 |
f |
D |
x,y,z-1 |
1_554 |
2 |
1 |
9349 |
9.0 |
0.1 |
0.518 |
0 |
0 |
0 |
0.000 |
| 121 |
150 |
|
[SGN]F:1210 |
1 |
1 |
449 |
f |
[EPE]H:1210 |
x,y,z-1 |
1_554 |
1 |
1 |
407 |
8.2 |
0.4 |
0.224 |
0 |
0 |
0 |
0.000 |
| 122 |
151 |
|
[SGN]B:1224 |
2 |
1 |
435 |
f |
[SGN]B:1222 |
x,y,z |
1_555 |
1 |
1 |
442 |
7.7 |
0.2 |
0.191 |
0 |
0 |
0 |
0.000 |
152 |
|
[SGN]A:1214 |
1 |
1 |
433 |
f |
[SGN]A:1212 |
x,y,z |
1_555 |
1 |
1 |
443 |
3.4 |
0.1 |
0.242 |
0 |
0 |
0 |
0.000 |
| Average: |
5.5 |
0.1 |
0.217 |
0 |
0 |
0 |
0.000 |
| 123 |
153 |
|
A |
2 |
2 |
9375 |
◊ |
F |
x-1/2,-y+1/2,-z+1 |
4_456 |
2 |
1 |
9505 |
7.1 |
-0.0 |
0.565 |
0 |
0 |
0 |
0.000 |
154 |
|
B |
1 |
1 |
9431 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
9134 |
2.9 |
-0.1 |
0.418 |
0 |
0 |
0 |
0.000 |
| Average: |
5.0 |
-0.1 |
0.492 |
0 |
0 |
0 |
0.000 |
| 124 |
155 |
|
[SO4]B:1216 |
1 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
9375 |
6.3 |
-0.6 |
0.772 |
0 |
0 |
0 |
0.013 |
| 125 |
156 |
|
[IDS]C:1213 |
2 |
1 |
369 |
f |
[IDS]C:1211 |
x,y,z |
1_555 |
2 |
1 |
365 |
6.1 |
-0.1 |
0.432 |
0 |
0 |
0 |
0.001 |
| 126 |
157 |
|
[IDS]A:1209 |
2 |
1 |
379 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
9134 |
4.2 |
0.0 |
0.577 |
0 |
0 |
0 |
0.000 |
158 |
|
[IDS]G:1210 |
2 |
1 |
369 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8783 |
2.2 |
0.0 |
0.562 |
0 |
0 |
0 |
0.000 |
| Average: |
3.2 |
0.0 |
0.569 |
0 |
0 |
0 |
0.000 |
| 127 |
159 |
|
[IDS]C:1213 |
3 |
1 |
369 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9282 |
3.7 |
0.1 |
0.604 |
0 |
0 |
0 |
0.000 |
| 128 |
160 |
|
G |
1 |
1 |
8783 |
◊ |
[SGN]C:1218 |
x-1/2,-y+1/2,-z+1 |
4_456 |
3 |
1 |
430 |
2.5 |
0.2 |
0.243 |
0 |
0 |
0 |
0.000 |
| 129 |
161 |
|
[IDS]B:1213 |
1 |
1 |
369 |
f |
[IDS]B:1211 |
x,y,z |
1_555 |
1 |
1 |
372 |
1.8 |
0.0 |
0.375 |
0 |
0 |
0 |
0.000 |
162 |
|
[IDS]C:1215 |
1 |
1 |
366 |
f |
[IDS]C:1213 |
x,y,z |
1_555 |
1 |
1 |
369 |
1.2 |
0.0 |
0.375 |
0 |
0 |
0 |
0.000 |
| Average: |
1.5 |
0.0 |
0.375 |
0 |
0 |
0 |
0.000 |
| 130 |
163 |
|
G |
1 |
1 |
8783 |
◊ |
[IDS]C:1217 |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
369 |
1.7 |
-0.0 |
0.494 |
0 |
0 |
0 |
0.000 |
| 131 |
164 |
|
[SGN]C:1216 |
1 |
1 |
442 |
f |
[SGN]C:1214 |
x,y,z |
1_555 |
1 |
1 |
435 |
1.4 |
0.0 |
0.235 |
0 |
0 |
0 |
0.000 |
| 132 |
165 |
|
[IDS]B:1221 |
2 |
1 |
370 |
f |
[IDS]B:1219 |
x,y,z |
1_555 |
2 |
1 |
368 |
0.8 |
-0.0 |
0.445 |
0 |
0 |
0 |
0.000 |
166 |
|
[IDS]F:1213 |
1 |
1 |
369 |
f |
[IDS]F:1211 |
x,y,z |
1_555 |
1 |
1 |
370 |
0.7 |
0.0 |
0.375 |
0 |
0 |
0 |
0.000 |
167 |
|
[IDS]A:1211 |
1 |
1 |
372 |
f |
[IDS]A:1209 |
x,y,z |
1_555 |
1 |
1 |
379 |
0.3 |
-0.0 |
0.364 |
0 |
0 |
0 |
0.000 |
| Average: |
0.6 |
0.0 |
0.395 |
0 |
0 |
0 |
0.000 |
| 133 |
168 |
|
[IDS]B:1219 |
1 |
1 |
368 |
f |
[IDS]B:1217 |
x,y,z |
1_555 |
1 |
1 |
378 |
0.7 |
0.0 |
0.332 |
0 |
0 |
0 |
0.000 |
| 134 |
169 |
|
F |
1 |
1 |
9505 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9282 |
0.6 |
-0.0 |
0.559 |
0 |
0 |
0 |
0.000 |
| 135 |
170 |
|
[IDS]B:1209 |
1 |
1 |
376 |
◊ |
G |
x,y,z-1 |
1_554 |
1 |
1 |
8783 |
0.6 |
0.0 |
0.448 |
0 |
0 |
0 |
0.000 |
| 136 |
171 |
|
[SGN]B:1214 |
1 |
1 |
441 |
f |
[SGN]B:1212 |
x,y,z |
1_555 |
1 |
1 |
439 |
0.3 |
0.0 |
0.235 |
0 |
0 |
0 |
0.000 |
| 137 |
172 |
|
D |
1 |
1 |
9349 |
◊ |
H |
-x+1/2,y-1/2,-z+2 |
3_547 |
1 |
1 |
9282 |
0.3 |
0.0 |
0.643 |
0 |
0 |
0 |
0.000 |
| 138 |
173 |
|
[SGN]B:1220 |
1 |
1 |
440 |
f |
[SGN]B:1218 |
x,y,z |
1_555 |
1 |
1 |
438 |
0.1 |
0.0 |
0.235 |
0 |
0 |
0 |
0.000 |
|