## |
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 |
|
D |
150 |
44 |
16790 |
◊ |
A |
x,y,z |
1_555 |
152 |
45 |
16589 |
1500.2 |
-29.0 |
0.000 |
8 |
2 |
1 |
0.220 |
2 |
|
C |
155 |
45 |
16730 |
◊ |
B |
x,y,z |
1_555 |
152 |
43 |
16871 |
1483.1 |
-28.9 |
0.000 |
8 |
4 |
1 |
0.220 |
Average: |
1491.7 |
-28.9 |
0.000 |
8 |
3 |
1 |
0.220 |
2 |
3 |
|
A |
51 |
17 |
16589 |
◊ |
B |
y-1,x,-z |
4_455 |
51 |
19 |
16871 |
519.8 |
-4.5 |
0.165 |
3 |
2 |
0 |
0.000 |
3 |
4 |
|
C |
44 |
14 |
16730 |
◊ |
A |
x,y,z |
1_555 |
42 |
13 |
16589 |
453.3 |
-1.6 |
0.482 |
10 |
0 |
0 |
0.000 |
5 |
|
D |
43 |
15 |
16790 |
◊ |
B |
x,y,z |
1_555 |
44 |
15 |
16871 |
448.5 |
-1.4 |
0.497 |
10 |
0 |
0 |
0.000 |
Average: |
450.9 |
-1.5 |
0.489 |
10 |
0 |
0 |
0.000 |
4 |
6 |
|
D |
41 |
16 |
16790 |
◊ |
C |
x-y,-y+1,-z-1/3 |
5_564 |
46 |
16 |
16730 |
416.4 |
-6.1 |
0.103 |
2 |
0 |
0 |
0.000 |
5 |
7 |
|
D |
20 |
7 |
16790 |
◊ |
B |
x-y,-y+1,-z-1/3 |
5_564 |
19 |
7 |
16871 |
214.6 |
-0.4 |
0.533 |
3 |
0 |
0 |
0.000 |
8 |
|
A |
23 |
7 |
16589 |
◊ |
C |
x-y,-y+1,-z-1/3 |
5_564 |
19 |
7 |
16730 |
182.1 |
-1.2 |
0.442 |
2 |
0 |
0 |
0.000 |
Average: |
198.3 |
-0.8 |
0.487 |
3 |
0 |
0 |
0.000 |
6 |
9 |
|
[ELH]B:512 |
18 |
1 |
415 |
f |
B |
x,y,z |
1_555 |
17 |
8 |
16871 |
177.6 |
-3.5 |
0.314 |
4 |
0 |
0 |
0.026 |
7 |
10 |
|
[ELH]A:515 |
16 |
1 |
402 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
16589 |
174.4 |
-2.8 |
0.554 |
3 |
0 |
0 |
0.025 |
8 |
11 |
|
[NAG]A:505 |
13 |
1 |
358 |
cf |
A |
x,y,z |
1_555 |
23 |
10 |
16589 |
172.7 |
5.2 |
0.498 |
4 |
0 |
0 |
0.000 |
12 |
|
[NAG]C:509 |
13 |
1 |
361 |
cf |
C |
x,y,z |
1_555 |
21 |
10 |
16730 |
172.2 |
5.3 |
0.502 |
3 |
0 |
0 |
0.000 |
13 |
|
[NAG]D:504 |
13 |
1 |
361 |
cf |
D |
x,y,z |
1_555 |
25 |
10 |
16790 |
170.2 |
4.1 |
0.396 |
3 |
0 |
0 |
0.000 |
14 |
|
[NAG]B:507 |
12 |
1 |
356 |
cf |
B |
x,y,z |
1_555 |
21 |
10 |
16871 |
167.8 |
4.4 |
0.427 |
3 |
0 |
0 |
0.000 |
Average: |
170.7 |
4.8 |
0.456 |
3 |
0 |
0 |
0.000 |
9 |
15 |
|
A |
20 |
7 |
16589 |
◊ |
A |
x-y,-y,-z-1/3 |
5_554 |
20 |
7 |
16589 |
153.9 |
-3.0 |
0.179 |
0 |
0 |
0 |
0.009 |
10 |
16 |
|
[NAG]C:506 |
12 |
1 |
361 |
cf |
C |
x,y,z |
1_555 |
21 |
6 |
16730 |
148.2 |
4.7 |
0.489 |
1 |
0 |
0 |
0.000 |
11 |
17 |
|
[NAG]D:506 |
12 |
1 |
362 |
cf |
D |
x,y,z |
1_555 |
21 |
7 |
16790 |
147.7 |
4.7 |
0.484 |
1 |
0 |
0 |
0.000 |
18 |
|
[NAG]A:512 |
12 |
1 |
359 |
cf |
A |
x,y,z |
1_555 |
18 |
5 |
16589 |
113.0 |
2.9 |
0.307 |
0 |
0 |
0 |
0.000 |
Average: |
130.4 |
3.8 |
0.395 |
1 |
0 |
0 |
0.000 |
12 |
19 |
|
[NAG]C:503 |
12 |
1 |
364 |
cf |
C |
x,y,z |
1_555 |
19 |
4 |
16730 |
128.5 |
4.4 |
0.440 |
1 |
0 |
0 |
0.000 |
20 |
|
[NAG]D:509 |
10 |
1 |
360 |
cf |
D |
x,y,z |
1_555 |
20 |
4 |
16790 |
121.1 |
4.3 |
0.533 |
1 |
0 |
0 |
0.000 |
Average: |
124.8 |
4.3 |
0.487 |
1 |
0 |
0 |
0.000 |
13 |
21 |
|
[NAG]A:509 |
10 |
1 |
362 |
cf |
A |
x,y,z |
1_555 |
19 |
4 |
16589 |
124.3 |
4.1 |
0.482 |
1 |
0 |
0 |
0.000 |
14 |
22 |
|
[SO4]A:503 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
16589 |
123.6 |
-17.9 |
0.754 |
5 |
0 |
0 |
0.120 |
15 |
23 |
|
[NAG]B:503 |
11 |
1 |
361 |
cf |
B |
x,y,z |
1_555 |
18 |
4 |
16871 |
117.2 |
2.9 |
0.357 |
2 |
0 |
0 |
0.000 |
16 |
24 |
|
[NAG]B:508 |
12 |
1 |
360 |
cf |
B |
x,y,z |
1_555 |
18 |
5 |
16871 |
113.1 |
3.0 |
0.328 |
0 |
0 |
0 |
0.000 |
17 |
25 |
|
D |
9 |
3 |
16790 |
◊ |
A |
x-y,-y,-z-1/3 |
5_554 |
14 |
3 |
16589 |
101.0 |
-2.3 |
0.129 |
0 |
0 |
0 |
0.013 |
18 |
26 |
|
[NAG]C:505 |
9 |
1 |
364 |
cf |
C |
x,y,z |
1_555 |
12 |
5 |
16730 |
98.7 |
2.7 |
0.378 |
2 |
0 |
0 |
0.000 |
27 |
|
[NAG]D:511 |
9 |
1 |
364 |
cf |
D |
x,y,z |
1_555 |
12 |
5 |
16790 |
98.3 |
2.9 |
0.421 |
1 |
0 |
0 |
0.000 |
28 |
|
[NAG]B:506 |
10 |
1 |
364 |
cf |
B |
x,y,z |
1_555 |
13 |
4 |
16871 |
97.2 |
2.9 |
0.366 |
1 |
0 |
0 |
0.000 |
29 |
|
[NAG]A:506 |
9 |
1 |
362 |
cf |
A |
x,y,z |
1_555 |
10 |
5 |
16589 |
95.4 |
3.1 |
0.429 |
0 |
0 |
0 |
0.000 |
Average: |
97.4 |
2.9 |
0.399 |
1 |
0 |
0 |
0.000 |
19 |
30 |
|
[EDO]D:505 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
5 |
16790 |
95.2 |
2.4 |
0.417 |
1 |
0 |
0 |
0.000 |
20 |
31 |
|
[EDO]D:514 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
16790 |
94.7 |
3.1 |
0.484 |
1 |
0 |
0 |
0.000 |
21 |
32 |
|
[EDO]B:516 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
16871 |
90.5 |
2.3 |
0.285 |
1 |
0 |
0 |
0.000 |
22 |
33 |
|
[EDO]A:516 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
16589 |
90.1 |
4.3 |
0.590 |
2 |
0 |
0 |
0.000 |
23 |
34 |
|
D |
14 |
4 |
16790 |
f |
[GOL]C:513 |
x-y,-y+1,-z-1/3 |
5_564 |
5 |
1 |
222 |
88.6 |
-0.7 |
0.422 |
0 |
0 |
0 |
0.004 |
24 |
35 |
|
[SO4]D:503 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
16790 |
88.5 |
-13.3 |
0.660 |
4 |
0 |
0 |
0.090 |
25 |
36 |
|
[SO4]C:510 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
16730 |
85.6 |
-15.9 |
0.322 |
5 |
0 |
0 |
0.091 |
26 |
37 |
|
[SO4]A:504 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
16589 |
85.3 |
-12.3 |
0.723 |
4 |
0 |
0 |
0.084 |
27 |
38 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
16871 |
83.1 |
-12.7 |
0.664 |
3 |
0 |
0 |
0.071 |
28 |
39 |
|
[SO4]C:511 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
16871 |
80.7 |
-10.6 |
0.686 |
0 |
0 |
0 |
0.053 |
29 |
40 |
|
[SO4]B:511 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
16871 |
80.5 |
-11.5 |
0.771 |
2 |
0 |
0 |
0.062 |
30 |
41 |
|
[NAG]B:506 |
8 |
1 |
364 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
16790 |
80.1 |
1.5 |
0.289 |
2 |
0 |
0 |
0.000 |
42 |
|
[NAG]D:511 |
8 |
1 |
364 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
16871 |
78.8 |
1.4 |
0.298 |
2 |
0 |
0 |
0.000 |
43 |
|
[NAG]A:506 |
7 |
1 |
362 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
16730 |
77.0 |
1.0 |
0.268 |
2 |
0 |
0 |
0.000 |
44 |
|
[NAG]C:505 |
7 |
1 |
364 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
16589 |
73.9 |
1.3 |
0.314 |
1 |
0 |
0 |
0.000 |
Average: |
77.4 |
1.3 |
0.292 |
2 |
0 |
0 |
0.000 |
31 |
45 |
|
[EDO]B:518 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
16871 |
74.3 |
1.1 |
0.663 |
1 |
0 |
0 |
0.000 |
32 |
46 |
|
[SO4]D:512 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
16790 |
73.5 |
-12.6 |
0.707 |
4 |
0 |
0 |
0.086 |
33 |
47 |
|
[FUC]D:510 |
8 |
1 |
281 |
cf |
[NAG]D:509 |
x,y,z |
1_555 |
8 |
1 |
360 |
73.5 |
2.6 |
0.132 |
0 |
0 |
0 |
0.000 |
34 |
48 |
|
[FUC]C:504 |
7 |
1 |
284 |
c |
[NAG]C:503 |
x,y,z |
1_555 |
8 |
1 |
364 |
72.2 |
2.5 |
0.158 |
0 |
0 |
0 |
0.000 |
49 |
|
[FUC]A:510 |
7 |
1 |
279 |
c |
[NAG]A:509 |
x,y,z |
1_555 |
8 |
1 |
362 |
69.4 |
2.6 |
0.125 |
0 |
0 |
0 |
0.000 |
Average: |
70.8 |
2.6 |
0.142 |
0 |
0 |
0 |
0.000 |
35 |
50 |
|
[FUC]B:510 |
7 |
1 |
278 |
c |
[NAG]B:508 |
x,y,z |
1_555 |
8 |
1 |
360 |
72.0 |
2.5 |
0.138 |
0 |
0 |
0 |
0.000 |
51 |
|
[FUC]A:514 |
7 |
1 |
279 |
c |
[NAG]A:512 |
x,y,z |
1_555 |
8 |
1 |
359 |
71.3 |
2.6 |
0.125 |
0 |
0 |
0 |
0.000 |
Average: |
71.6 |
2.5 |
0.131 |
0 |
0 |
0 |
0.000 |
36 |
52 |
|
[FUC]A:510 |
8 |
1 |
279 |
◊ |
[NAG]A:511 |
x,y,z |
1_555 |
8 |
1 |
359 |
71.5 |
3.3 |
0.151 |
0 |
0 |
0 |
0.000 |
53 |
|
[FUC]B:510 |
8 |
1 |
278 |
◊ |
[NAG]B:509 |
x,y,z |
1_555 |
7 |
1 |
363 |
65.6 |
3.0 |
0.139 |
0 |
0 |
0 |
0.000 |
Average: |
68.5 |
3.1 |
0.145 |
0 |
0 |
0 |
0.000 |
37 |
54 |
|
[NAG]A:513 |
9 |
1 |
365 |
cf |
[NAG]A:512 |
x,y,z |
1_555 |
7 |
1 |
359 |
71.2 |
1.7 |
0.082 |
0 |
0 |
0 |
0.000 |
55 |
|
[NAG]B:509 |
8 |
1 |
363 |
cf |
[NAG]B:508 |
x,y,z |
1_555 |
7 |
1 |
360 |
70.9 |
1.8 |
0.098 |
0 |
0 |
0 |
0.000 |
Average: |
71.0 |
1.7 |
0.090 |
0 |
0 |
0 |
0.000 |
38 |
56 |
|
[FUC]A:508 |
7 |
1 |
282 |
cf |
[NAG]A:506 |
x,y,z |
1_555 |
7 |
1 |
362 |
71.1 |
2.6 |
0.136 |
0 |
0 |
0 |
0.000 |
39 |
57 |
|
[FUC]B:504 |
7 |
1 |
282 |
cf |
[NAG]B:503 |
x,y,z |
1_555 |
8 |
1 |
361 |
70.9 |
2.4 |
0.130 |
0 |
0 |
0 |
0.000 |
40 |
58 |
|
[NAG]D:507 |
8 |
1 |
363 |
cf |
[NAG]D:506 |
x,y,z |
1_555 |
6 |
1 |
362 |
70.7 |
1.8 |
0.107 |
1 |
0 |
0 |
0.000 |
59 |
|
[NAG]A:507 |
9 |
1 |
362 |
cf |
[NAG]A:506 |
x,y,z |
1_555 |
6 |
1 |
362 |
67.9 |
1.4 |
0.100 |
0 |
0 |
0 |
0.000 |
60 |
|
[NAG]C:507 |
10 |
1 |
363 |
cf |
[NAG]C:506 |
x,y,z |
1_555 |
6 |
1 |
361 |
67.8 |
1.3 |
0.085 |
0 |
0 |
0 |
0.000 |
Average: |
68.8 |
1.5 |
0.097 |
0 |
0 |
0 |
0.000 |
41 |
61 |
|
[EDO]B:517 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
16871 |
69.4 |
1.0 |
0.696 |
1 |
0 |
0 |
0.000 |
42 |
62 |
|
[NAG]A:511 |
7 |
1 |
359 |
cf |
[NAG]A:509 |
x,y,z |
1_555 |
7 |
1 |
362 |
68.6 |
1.5 |
0.095 |
0 |
0 |
0 |
0.000 |
43 |
63 |
|
[FUC]A:514 |
7 |
1 |
279 |
◊ |
[NAG]A:513 |
x,y,z |
1_555 |
7 |
1 |
365 |
67.5 |
3.0 |
0.159 |
0 |
0 |
0 |
0.000 |
44 |
64 |
|
[FUC]C:508 |
7 |
1 |
282 |
cf |
[NAG]C:506 |
x,y,z |
1_555 |
8 |
1 |
361 |
66.9 |
2.6 |
0.121 |
0 |
0 |
0 |
0.000 |
45 |
65 |
|
A |
4 |
1 |
16589 |
◊ |
C |
y-1,x,-z |
4_455 |
10 |
4 |
16730 |
66.3 |
1.8 |
0.799 |
0 |
0 |
0 |
0.000 |
46 |
66 |
|
[FUC]D:508 |
7 |
1 |
281 |
cf |
[NAG]D:506 |
x,y,z |
1_555 |
7 |
1 |
362 |
64.6 |
2.4 |
0.135 |
0 |
0 |
0 |
0.000 |
47 |
67 |
|
[NA]D:513 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
16589 |
64.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.041 |
68 |
|
[NA]B:514 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
16730 |
62.3 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.041 |
Average: |
63.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.041 |
48 |
69 |
|
[EDO]C:512 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
16730 |
63.6 |
3.0 |
0.969 |
1 |
0 |
0 |
0.000 |
49 |
70 |
|
[FUC]D:508 |
7 |
1 |
281 |
f |
[NAG]D:507 |
x,y,z |
1_555 |
8 |
1 |
363 |
62.6 |
2.5 |
0.116 |
1 |
0 |
0 |
0.000 |
50 |
71 |
|
[NAG]B:509 |
5 |
1 |
363 |
f |
B |
x,y,z |
1_555 |
11 |
2 |
16871 |
61.9 |
2.1 |
0.532 |
0 |
0 |
0 |
0.000 |
51 |
72 |
|
[NAG]C:507 |
5 |
1 |
363 |
f |
C |
x,y,z |
1_555 |
12 |
3 |
16730 |
61.9 |
2.2 |
0.577 |
1 |
0 |
0 |
0.000 |
73 |
|
[NAG]D:507 |
5 |
1 |
363 |
f |
D |
x,y,z |
1_555 |
12 |
3 |
16790 |
60.1 |
2.2 |
0.549 |
0 |
0 |
0 |
0.000 |
74 |
|
[NAG]A:513 |
5 |
1 |
365 |
f |
A |
x,y,z |
1_555 |
12 |
3 |
16589 |
56.7 |
2.0 |
0.544 |
0 |
0 |
0 |
0.000 |
Average: |
59.6 |
2.1 |
0.557 |
0 |
0 |
0 |
0.000 |
52 |
75 |
|
[FUC]C:508 |
8 |
1 |
282 |
f |
[NAG]C:507 |
x,y,z |
1_555 |
7 |
1 |
363 |
60.4 |
2.6 |
0.132 |
0 |
0 |
0 |
0.000 |
53 |
76 |
|
[SO4]C:511 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
16730 |
58.8 |
-7.5 |
0.814 |
2 |
0 |
0 |
0.042 |
54 |
77 |
|
[FUC]A:508 |
6 |
1 |
282 |
f |
[NAG]A:507 |
x,y,z |
1_555 |
7 |
1 |
362 |
57.4 |
2.7 |
0.211 |
0 |
0 |
0 |
0.000 |
55 |
78 |
|
[ELH]B:512 |
9 |
1 |
415 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
16730 |
51.6 |
0.1 |
0.916 |
0 |
0 |
0 |
0.000 |
56 |
79 |
|
[FUC]D:508 |
4 |
1 |
281 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
16790 |
50.8 |
1.6 |
0.504 |
0 |
0 |
0 |
0.000 |
57 |
80 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
16871 |
50.0 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.108 |
81 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
16589 |
49.1 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.108 |
82 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
16730 |
47.7 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.108 |
83 |
|
[FE]D:502 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
16790 |
46.8 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.108 |
Average: |
48.4 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.108 |
58 |
84 |
|
[NA]B:513 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16871 |
47.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.037 |
59 |
85 |
|
[NA]B:514 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
16871 |
46.0 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.032 |
86 |
|
[NA]D:513 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
16790 |
45.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.032 |
Average: |
45.9 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.032 |
60 |
87 |
|
[GOL]C:513 |
4 |
1 |
222 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
16730 |
44.4 |
-0.0 |
0.511 |
0 |
0 |
0 |
0.000 |
61 |
88 |
|
[FUC]C:504 |
3 |
1 |
284 |
◊ |
[FUC]D:510 |
x-y,-y+1,-z-1/3 |
5_564 |
4 |
1 |
281 |
41.6 |
1.5 |
0.312 |
0 |
0 |
0 |
0.000 |
62 |
89 |
|
[NAG]A:507 |
4 |
1 |
362 |
◊ |
C |
x,y,z |
1_555 |
9 |
2 |
16730 |
41.0 |
0.3 |
0.314 |
0 |
0 |
0 |
0.000 |
63 |
90 |
|
[NAG]D:506 |
3 |
1 |
362 |
◊ |
B |
x-y,-y+1,-z-1/3 |
5_564 |
3 |
2 |
16871 |
39.3 |
0.9 |
0.451 |
0 |
0 |
0 |
0.000 |
91 |
|
A |
3 |
2 |
16589 |
◊ |
[NAG]C:506 |
x-y,-y+1,-z-1/3 |
5_564 |
3 |
1 |
361 |
32.0 |
0.4 |
0.273 |
0 |
0 |
0 |
0.000 |
Average: |
35.7 |
0.6 |
0.362 |
0 |
0 |
0 |
0.000 |
64 |
92 |
|
[FUC]C:508 |
4 |
1 |
282 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
16730 |
36.9 |
1.1 |
0.428 |
0 |
0 |
0 |
0.000 |
65 |
93 |
|
[ELH]A:515 |
7 |
1 |
402 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
16790 |
36.7 |
0.1 |
0.929 |
0 |
0 |
0 |
0.000 |
66 |
94 |
|
[ELH]B:512 |
4 |
1 |
415 |
cf |
[FE]B:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
36.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.015 |
95 |
|
[ELH]A:515 |
4 |
1 |
402 |
cf |
[FE]A:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
36.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.015 |
Average: |
36.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.015 |
67 |
96 |
|
[SO4]A:504 |
4 |
1 |
185 |
◊ |
D |
x-y,-y,-z-1/3 |
5_554 |
5 |
1 |
16790 |
35.1 |
-4.5 |
0.548 |
0 |
0 |
0 |
0.026 |
68 |
97 |
|
[NAG]A:507 |
3 |
1 |
362 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
16589 |
34.8 |
0.7 |
0.321 |
0 |
0 |
0 |
0.000 |
69 |
98 |
|
[EDO]D:514 |
3 |
1 |
185 |
f |
[SO4]D:512 |
x,y,z |
1_555 |
4 |
1 |
186 |
33.9 |
-1.7 |
0.999 |
0 |
0 |
0 |
0.010 |
70 |
99 |
|
[SO4]C:510 |
3 |
1 |
185 |
f |
[FE]C:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.2 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.034 |
71 |
100 |
|
[FUC]A:514 |
4 |
1 |
279 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
16589 |
31.7 |
0.8 |
0.385 |
0 |
0 |
0 |
0.000 |
72 |
101 |
|
[ZN]B:501 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
6 |
16871 |
31.6 |
-24.2 |
0.000 |
0 |
0 |
0 |
0.270 |
102 |
|
[ZN]A:501 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
6 |
16589 |
30.8 |
-22.6 |
0.000 |
0 |
0 |
0 |
0.270 |
103 |
|
[ZN]C:501 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
16730 |
30.6 |
-24.0 |
0.000 |
0 |
0 |
0 |
0.270 |
104 |
|
[ZN]D:501 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
16790 |
30.5 |
-22.7 |
0.000 |
0 |
0 |
0 |
0.270 |
Average: |
30.9 |
-23.4 |
0.000 |
0 |
0 |
0 |
0.270 |
73 |
105 |
|
[SO4]D:512 |
4 |
1 |
186 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
30.2 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.037 |
74 |
106 |
|
[NA]B:513 |
1 |
1 |
125 |
f |
[SO4]C:511 |
x,y,z |
1_555 |
4 |
1 |
184 |
29.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.031 |
75 |
107 |
|
[EDO]D:514 |
2 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
16589 |
27.0 |
0.8 |
0.948 |
1 |
0 |
0 |
0.000 |
76 |
108 |
|
[ELH]A:515 |
3 |
1 |
402 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.8 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.055 |
109 |
|
[ELH]B:512 |
3 |
1 |
415 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.1 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.055 |
Average: |
25.5 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.055 |
77 |
110 |
|
A |
5 |
3 |
16589 |
◊ |
[EDO]B:518 |
y-1,x,-z |
4_455 |
3 |
1 |
184 |
25.6 |
1.0 |
0.929 |
0 |
0 |
0 |
0.000 |
78 |
111 |
|
[IPA]B:515 |
3 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
16871 |
25.1 |
0.8 |
0.884 |
0 |
0 |
0 |
0.000 |
79 |
112 |
|
[EDO]B:517 |
2 |
1 |
184 |
f |
[NAG]B:508 |
x,y,z |
1_555 |
2 |
1 |
360 |
23.3 |
1.2 |
0.799 |
0 |
0 |
0 |
0.000 |
80 |
113 |
|
[NA]B:513 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
16730 |
23.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.010 |
81 |
114 |
|
[FUC]B:510 |
4 |
1 |
278 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
16871 |
23.1 |
0.5 |
0.300 |
0 |
0 |
0 |
0.000 |
82 |
115 |
|
[SO4]C:510 |
3 |
1 |
185 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.0 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.058 |
83 |
116 |
|
[SO4]D:512 |
3 |
1 |
186 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
21.4 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.069 |
84 |
117 |
|
[NAG]A:511 |
3 |
1 |
359 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
16589 |
15.8 |
0.9 |
0.412 |
0 |
0 |
0 |
0.000 |
85 |
118 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.8 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.041 |
86 |
119 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.7 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.047 |
87 |
120 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.4 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.039 |
88 |
121 |
|
[FE]D:502 |
1 |
1 |
137 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.1 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.046 |
89 |
122 |
|
[NAG]C:505 |
2 |
1 |
364 |
◊ |
[NAG]A:509 |
x,y,z |
1_555 |
1 |
1 |
362 |
13.7 |
0.9 |
0.537 |
0 |
0 |
0 |
0.000 |
90 |
123 |
|
[NAG]D:511 |
2 |
1 |
364 |
◊ |
[NAG]B:503 |
x,y,z |
1_555 |
2 |
1 |
361 |
13.0 |
0.8 |
0.234 |
0 |
0 |
0 |
0.000 |
91 |
124 |
|
[NAG]C:503 |
1 |
1 |
364 |
◊ |
[NAG]A:507 |
x,y,z |
1_555 |
5 |
1 |
362 |
12.6 |
0.8 |
0.357 |
0 |
0 |
0 |
0.000 |
92 |
125 |
|
[NAG]C:503 |
2 |
1 |
364 |
◊ |
[NAG]A:506 |
x,y,z |
1_555 |
1 |
1 |
362 |
10.3 |
0.4 |
0.253 |
0 |
0 |
0 |
0.000 |
126 |
|
[NAG]D:509 |
2 |
1 |
360 |
◊ |
[NAG]B:506 |
x,y,z |
1_555 |
1 |
1 |
364 |
8.2 |
0.5 |
0.409 |
0 |
0 |
0 |
0.000 |
Average: |
9.3 |
0.5 |
0.331 |
0 |
0 |
0 |
0.000 |
93 |
127 |
|
[FUC]C:504 |
1 |
1 |
284 |
◊ |
[NAG]D:509 |
x-y,-y+1,-z-1/3 |
5_564 |
1 |
1 |
360 |
9.1 |
0.2 |
0.239 |
0 |
0 |
0 |
0.000 |
94 |
128 |
|
[SO4]D:503 |
2 |
1 |
185 |
◊ |
B |
x-y,-y+1,-z-1/3 |
5_564 |
1 |
1 |
16871 |
8.2 |
-0.9 |
0.890 |
0 |
0 |
0 |
0.000 |
95 |
129 |
|
A |
2 |
2 |
16589 |
f |
[FUC]B:510 |
y-1,x,-z |
4_455 |
1 |
1 |
278 |
7.7 |
-0.3 |
0.271 |
0 |
0 |
0 |
0.002 |
96 |
130 |
|
[NAG]C:503 |
1 |
1 |
364 |
◊ |
[FUC]D:510 |
x-y,-y+1,-z-1/3 |
5_564 |
1 |
1 |
281 |
7.5 |
0.2 |
0.239 |
0 |
0 |
0 |
0.000 |
97 |
131 |
|
[FUC]D:510 |
1 |
1 |
281 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
16790 |
5.9 |
0.3 |
0.399 |
0 |
0 |
0 |
0.000 |
98 |
132 |
|
[FUC]C:504 |
1 |
1 |
284 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16730 |
5.2 |
0.2 |
0.399 |
0 |
0 |
0 |
0.000 |
99 |
133 |
|
[FUC]A:510 |
1 |
1 |
279 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
16589 |
4.7 |
0.2 |
0.397 |
0 |
0 |
0 |
0.000 |
100 |
134 |
|
[FUC]A:508 |
1 |
1 |
282 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
16589 |
4.5 |
0.2 |
0.398 |
0 |
0 |
0 |
0.000 |
101 |
135 |
|
A |
2 |
1 |
16589 |
◊ |
[FUC]C:508 |
x-y,-y+1,-z-1/3 |
5_564 |
1 |
1 |
282 |
4.3 |
-0.0 |
0.301 |
0 |
0 |
0 |
0.000 |
102 |
136 |
|
[FUC]B:504 |
1 |
1 |
282 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
16871 |
3.7 |
0.2 |
0.392 |
0 |
0 |
0 |
0.000 |
103 |
137 |
|
[FUC]D:508 |
1 |
1 |
281 |
◊ |
B |
x-y,-y+1,-z-1/3 |
5_564 |
2 |
1 |
16871 |
3.5 |
-0.0 |
0.310 |
0 |
0 |
0 |
0.000 |
104 |
138 |
|
[SO4]C:510 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
16871 |
2.4 |
-0.3 |
0.861 |
0 |
0 |
0 |
0.001 |
105 |
139 |
|
[EDO]D:514 |
1 |
1 |
185 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
2.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
106 |
140 |
|
[FUC]A:508 |
1 |
1 |
282 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16730 |
1.2 |
0.1 |
0.380 |
0 |
0 |
0 |
0.000 |
107 |
141 |
|
[EDO]D:514 |
1 |
1 |
185 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
108 |
142 |
|
[SO4]D:512 |
1 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
16589 |
0.2 |
-0.0 |
0.812 |
0 |
0 |
0 |
0.000 |
|