| ## |
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 |
|
B |
93 |
22 |
12322 |
◊ |
A |
x,y,z |
1_555 |
102 |
23 |
12292 |
893.6 |
-7.0 |
0.595 |
13 |
7 |
0 |
0.000 |
2 |
|
D |
96 |
22 |
12117 |
◊ |
C |
x,y,z |
1_555 |
95 |
21 |
12222 |
841.6 |
-6.8 |
0.575 |
12 |
7 |
0 |
0.000 |
| Average: |
867.6 |
-6.9 |
0.585 |
13 |
7 |
0 |
0.000 |
| 2 |
3 |
|
C |
63 |
17 |
12222 |
◊ |
A |
x,y,z |
1_555 |
64 |
20 |
12292 |
605.7 |
-14.7 |
0.016 |
1 |
0 |
0 |
0.106 |
| 3 |
4 |
|
C |
54 |
18 |
12222 |
◊ |
A |
x-1/2,-y-1,-z-1/2 |
4_444 |
53 |
17 |
12292 |
511.3 |
-0.9 |
0.809 |
7 |
9 |
0 |
0.000 |
| 4 |
5 |
|
D |
50 |
13 |
12117 |
◊ |
B |
x-1/2,-y,-z-1/2 |
4_454 |
47 |
13 |
12322 |
439.2 |
-0.0 |
0.843 |
8 |
3 |
0 |
0.000 |
| 5 |
6 |
|
B |
48 |
14 |
12322 |
◊ |
B |
-x+2,y,-z-1 |
2_754 |
48 |
14 |
12322 |
426.6 |
-11.2 |
0.011 |
0 |
0 |
0 |
0.000 |
| 6 |
7 |
|
D |
42 |
15 |
12117 |
◊ |
D |
-x,y,-z |
2_555 |
42 |
15 |
12117 |
389.8 |
-11.2 |
0.008 |
0 |
0 |
0 |
0.000 |
| 7 |
8 |
|
[D8F]A:416 |
17 |
1 |
442 |
f |
A |
x,y,z |
1_555 |
50 |
21 |
12292 |
317.1 |
-5.0 |
0.453 |
2 |
0 |
0 |
0.082 |
9 |
|
[D8F]D:1423 |
17 |
1 |
450 |
f |
D |
x,y,z |
1_555 |
50 |
21 |
12117 |
314.5 |
-5.1 |
0.449 |
0 |
0 |
0 |
0.082 |
10 |
|
[D8F]C:817 |
17 |
1 |
439 |
f |
C |
x,y,z |
1_555 |
49 |
20 |
12222 |
309.2 |
-4.9 |
0.448 |
2 |
0 |
0 |
0.082 |
| Average: |
313.6 |
-5.0 |
0.450 |
1 |
0 |
0 |
0.082 |
| 8 |
11 |
|
[D8F]B:623 |
17 |
1 |
445 |
f |
B |
x,y,z |
1_555 |
50 |
22 |
12322 |
315.4 |
-5.1 |
0.435 |
1 |
0 |
0 |
0.000 |
| 9 |
12 |
|
[GOL]B:619 |
6 |
1 |
224 |
f |
B |
x,y,z |
1_555 |
22 |
11 |
12322 |
151.7 |
-0.9 |
0.506 |
7 |
0 |
0 |
0.000 |
| 10 |
13 |
|
[GOL]D:1410 |
6 |
1 |
218 |
f |
D |
x,y,z |
1_555 |
24 |
12 |
12117 |
146.2 |
-1.0 |
0.569 |
3 |
0 |
0 |
0.000 |
| 11 |
14 |
|
[DMS]A:415 |
4 |
1 |
206 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
12292 |
134.5 |
2.6 |
0.463 |
1 |
0 |
0 |
0.000 |
| 12 |
15 |
|
[CCN]B:618 |
3 |
1 |
177 |
f |
B |
x,y,z |
1_555 |
24 |
8 |
12322 |
121.4 |
3.1 |
0.415 |
0 |
0 |
0 |
0.000 |
| 13 |
16 |
|
[GOL]C:813 |
6 |
1 |
221 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
12222 |
119.8 |
-1.5 |
0.377 |
0 |
0 |
0 |
0.010 |
| 14 |
17 |
|
[GOL]C:814 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
12222 |
112.5 |
-0.2 |
0.598 |
2 |
0 |
0 |
0.008 |
| 15 |
18 |
|
[GOL]A:401 |
6 |
1 |
220 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
12292 |
108.0 |
-2.3 |
0.328 |
1 |
0 |
0 |
0.038 |
| 16 |
19 |
|
[GOL]C:802 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
18 |
8 |
12222 |
106.8 |
-2.2 |
0.328 |
1 |
0 |
0 |
0.018 |
| 17 |
20 |
|
[EDO]C:815 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
16 |
9 |
12222 |
103.3 |
2.5 |
0.481 |
3 |
0 |
0 |
0.000 |
| 18 |
21 |
|
[NPO]B:621 |
10 |
1 |
275 |
◊ |
B |
-x+2,y,-z-1 |
2_754 |
21 |
8 |
12322 |
101.7 |
0.2 |
0.076 |
1 |
0 |
0 |
0.000 |
| 19 |
22 |
|
[NPO]D:1421 |
10 |
1 |
279 |
◊ |
D |
-x,y,-z |
2_555 |
19 |
7 |
12117 |
101.6 |
2.3 |
0.067 |
0 |
0 |
0 |
0.000 |
| 20 |
23 |
|
[DMS]A:406 |
4 |
1 |
204 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
12292 |
101.4 |
5.3 |
0.654 |
1 |
0 |
0 |
0.000 |
| 21 |
24 |
|
[NPO]D:1421 |
10 |
1 |
279 |
f |
D |
x,y,z |
1_555 |
19 |
7 |
12117 |
100.8 |
2.3 |
0.067 |
0 |
0 |
0 |
0.000 |
| 22 |
25 |
|
[EDO]B:608 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
12322 |
100.7 |
2.9 |
0.507 |
3 |
0 |
0 |
0.000 |
| 23 |
26 |
|
[GOL]C:816 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12222 |
98.2 |
0.9 |
0.764 |
6 |
0 |
0 |
0.012 |
| 24 |
27 |
|
[CCN]D:1419 |
3 |
1 |
178 |
f |
D |
x,y,z |
1_555 |
19 |
7 |
12117 |
98.0 |
2.1 |
0.361 |
0 |
0 |
0 |
0.000 |
| 25 |
28 |
|
[EDO]C:806 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
12222 |
96.7 |
3.4 |
0.332 |
4 |
0 |
0 |
0.000 |
| 26 |
29 |
|
[CCN]D:1420 |
3 |
1 |
177 |
f |
D |
x,y,z |
1_555 |
18 |
5 |
12117 |
96.5 |
3.6 |
0.517 |
0 |
0 |
0 |
0.000 |
| 27 |
30 |
|
[NPO]B:620 |
10 |
1 |
275 |
◊ |
B |
x,y,z |
1_555 |
21 |
8 |
12322 |
96.2 |
0.5 |
0.100 |
0 |
0 |
0 |
0.000 |
| 28 |
31 |
|
[CCN]B:614 |
3 |
1 |
176 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
12322 |
96.0 |
3.2 |
0.398 |
0 |
0 |
0 |
0.000 |
| 29 |
32 |
|
[CCN]C:811 |
3 |
1 |
176 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
12222 |
94.5 |
2.3 |
0.352 |
0 |
0 |
0 |
0.000 |
| 30 |
33 |
|
[GOL]D:1401 |
6 |
1 |
215 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
12117 |
92.6 |
0.4 |
0.712 |
3 |
0 |
0 |
0.000 |
| 31 |
34 |
|
[BUA]B:615 |
6 |
1 |
231 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
12322 |
91.9 |
2.6 |
0.111 |
0 |
0 |
0 |
0.000 |
| 32 |
35 |
|
[EDO]B:606 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
12322 |
90.5 |
1.4 |
0.204 |
0 |
0 |
0 |
0.000 |
| 33 |
36 |
|
[DMS]A:414 |
4 |
1 |
206 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
12292 |
90.3 |
3.4 |
0.618 |
0 |
0 |
0 |
0.000 |
| 34 |
37 |
|
[CCN]C:808 |
3 |
1 |
176 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
12222 |
87.6 |
2.1 |
0.364 |
0 |
0 |
0 |
0.000 |
| 35 |
38 |
|
[EDO]D:1422 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
12117 |
87.1 |
2.0 |
0.282 |
2 |
0 |
0 |
0.000 |
| 36 |
39 |
|
[CCN]A:418 |
3 |
1 |
177 |
◊ |
B |
x,y,z |
1_555 |
17 |
6 |
12322 |
85.4 |
2.8 |
0.504 |
0 |
0 |
0 |
0.000 |
| 37 |
40 |
|
[EDO]A:405 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
12292 |
85.1 |
1.9 |
0.376 |
0 |
0 |
0 |
0.000 |
| 38 |
41 |
|
[CCN]C:807 |
3 |
1 |
176 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
12222 |
85.0 |
2.8 |
0.439 |
0 |
0 |
0 |
0.000 |
| 39 |
42 |
|
[EDO]B:603 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
12322 |
84.4 |
1.0 |
0.224 |
2 |
0 |
0 |
0.000 |
43 |
|
[EDO]C:804 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
12222 |
83.2 |
0.9 |
0.206 |
2 |
0 |
0 |
0.000 |
| Average: |
83.8 |
0.9 |
0.215 |
2 |
0 |
0 |
0.000 |
| 40 |
44 |
|
[EDO]D:1405 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
12117 |
83.9 |
0.8 |
0.207 |
2 |
0 |
0 |
0.000 |
45 |
|
[EDO]A:402 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
12292 |
83.0 |
0.8 |
0.218 |
2 |
0 |
0 |
0.000 |
| Average: |
83.5 |
0.8 |
0.213 |
2 |
0 |
0 |
0.001 |
| 41 |
46 |
|
[EDO]B:605 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
12322 |
83.6 |
1.9 |
0.227 |
1 |
0 |
0 |
0.000 |
| 42 |
47 |
|
[CCN]D:1416 |
3 |
1 |
179 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
12117 |
83.5 |
2.7 |
0.458 |
0 |
0 |
0 |
0.000 |
| 43 |
48 |
|
[CCN]A:411 |
3 |
1 |
177 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
12292 |
83.1 |
1.6 |
0.299 |
0 |
0 |
0 |
0.000 |
| 44 |
49 |
|
[CCN]D:1408 |
3 |
1 |
177 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
12117 |
83.0 |
3.2 |
0.510 |
0 |
0 |
0 |
0.000 |
| 45 |
50 |
|
[DMS]A:407 |
4 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12292 |
82.6 |
2.4 |
0.509 |
1 |
0 |
0 |
0.000 |
| 46 |
51 |
|
[EDO]C:805 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
12222 |
81.7 |
2.3 |
0.274 |
2 |
0 |
0 |
0.000 |
| 47 |
52 |
|
[EDO]C:812 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
13 |
5 |
12222 |
81.0 |
1.3 |
0.224 |
0 |
0 |
0 |
0.000 |
| 48 |
53 |
|
[SO4]A:420 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12292 |
80.6 |
-11.8 |
0.866 |
4 |
0 |
0 |
0.189 |
| 49 |
54 |
|
[CCN]A:408 |
3 |
1 |
176 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12292 |
80.1 |
1.8 |
0.315 |
0 |
0 |
0 |
0.000 |
| 50 |
55 |
|
[DMS]D:1409 |
4 |
1 |
210 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
12117 |
79.8 |
-0.1 |
0.294 |
1 |
0 |
0 |
0.000 |
| 51 |
56 |
|
[EDO]B:602 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
12322 |
79.3 |
1.6 |
0.819 |
4 |
0 |
0 |
0.000 |
| 52 |
57 |
|
D |
17 |
6 |
12117 |
◊ |
[DIO]B:604 |
x-1/2,-y,-z-1/2 |
4_454 |
6 |
1 |
215 |
79.0 |
2.7 |
0.114 |
1 |
0 |
0 |
0.000 |
| 53 |
58 |
|
[DIO]B:604 |
6 |
1 |
215 |
◊ |
B |
x,y,z |
1_555 |
17 |
6 |
12322 |
78.9 |
2.9 |
0.114 |
1 |
0 |
0 |
0.000 |
| 54 |
59 |
|
[CCN]B:607 |
3 |
1 |
176 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
12322 |
78.1 |
2.4 |
0.412 |
0 |
0 |
0 |
0.000 |
| 55 |
60 |
|
[EDO]C:801 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
12222 |
75.5 |
1.9 |
0.296 |
2 |
0 |
0 |
0.000 |
| 56 |
61 |
|
[EDO]A:404 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
12322 |
75.5 |
0.9 |
0.587 |
2 |
0 |
0 |
0.000 |
| 57 |
62 |
|
[CCN]D:1407 |
3 |
1 |
176 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
12117 |
75.4 |
2.4 |
0.434 |
0 |
0 |
0 |
0.000 |
| 58 |
63 |
|
[EDO]C:801 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
12117 |
75.3 |
1.4 |
0.207 |
0 |
0 |
0 |
0.000 |
| 59 |
64 |
|
[EDO]D:1402 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
12222 |
75.3 |
0.8 |
0.651 |
3 |
0 |
0 |
0.004 |
| 60 |
65 |
|
[DMS]C:819 |
4 |
1 |
210 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
12117 |
74.9 |
1.3 |
0.475 |
0 |
0 |
0 |
0.000 |
| 61 |
66 |
|
[DMS]B:622 |
3 |
1 |
204 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
12322 |
74.2 |
2.6 |
0.579 |
2 |
0 |
0 |
0.000 |
| 62 |
67 |
|
[EDO]C:818 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
13 |
4 |
12117 |
73.7 |
1.8 |
0.239 |
0 |
0 |
0 |
0.000 |
| 63 |
68 |
|
[CCN]D:1415 |
3 |
1 |
177 |
◊ |
D |
-x,y,-z |
2_555 |
8 |
5 |
12117 |
72.3 |
1.7 |
0.765 |
0 |
0 |
0 |
0.000 |
| 64 |
69 |
|
[EDO]B:601 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
12292 |
71.8 |
0.8 |
0.590 |
2 |
0 |
0 |
0.002 |
| 65 |
70 |
|
[DMS]B:616 |
4 |
1 |
211 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
12322 |
70.7 |
1.4 |
0.326 |
1 |
0 |
0 |
0.000 |
| 66 |
71 |
|
[CCN]B:609 |
3 |
1 |
176 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
12322 |
70.6 |
0.6 |
0.500 |
0 |
0 |
0 |
0.000 |
| 67 |
72 |
|
[GOL]C:809 |
6 |
1 |
218 |
◊ |
C |
x,y,z |
1_555 |
10 |
6 |
12222 |
69.1 |
1.2 |
0.785 |
3 |
0 |
0 |
0.000 |
| 68 |
73 |
|
[EDO]A:404 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
12 |
4 |
12292 |
68.1 |
2.3 |
0.312 |
1 |
0 |
0 |
0.000 |
| 69 |
74 |
|
[EDO]D:1402 |
3 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
12117 |
67.3 |
2.1 |
0.299 |
1 |
0 |
0 |
0.000 |
| 70 |
75 |
|
[CCN]A:413 |
3 |
1 |
177 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12292 |
67.3 |
0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 71 |
76 |
|
[EDO]A:412 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
12292 |
66.3 |
0.9 |
0.736 |
1 |
0 |
0 |
0.000 |
| 72 |
77 |
|
[EDO]B:601 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
12322 |
66.1 |
2.2 |
0.308 |
1 |
0 |
0 |
0.000 |
| 73 |
78 |
|
[CCN]D:1417 |
3 |
1 |
177 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
12117 |
65.2 |
1.4 |
0.635 |
0 |
0 |
0 |
0.000 |
| 74 |
79 |
|
[CCN]B:613 |
3 |
1 |
176 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
12322 |
63.9 |
1.2 |
0.748 |
0 |
0 |
0 |
0.000 |
| 75 |
80 |
|
[CCN]D:1411 |
3 |
1 |
177 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
12117 |
62.7 |
1.2 |
0.706 |
0 |
0 |
0 |
0.000 |
| 76 |
81 |
|
[CCN]D:1403 |
3 |
1 |
176 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
12222 |
62.2 |
1.7 |
0.800 |
0 |
0 |
0 |
0.000 |
| 77 |
82 |
|
[NPO]B:621 |
9 |
1 |
275 |
◊ |
[NPO]B:620 |
-x+2,y,-z-1 |
2_754 |
8 |
1 |
275 |
62.0 |
2.9 |
0.009 |
0 |
0 |
0 |
0.000 |
| 78 |
83 |
|
[CCN]B:610 |
3 |
1 |
176 |
f |
B |
x,y,z |
1_555 |
12 |
3 |
12322 |
60.9 |
1.4 |
0.835 |
0 |
0 |
0 |
0.000 |
| 79 |
84 |
|
[EDO]B:624 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
12322 |
60.8 |
2.5 |
0.982 |
2 |
0 |
0 |
0.000 |
| 80 |
85 |
|
[EDO]C:803 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
12222 |
60.7 |
2.4 |
0.333 |
1 |
0 |
0 |
0.000 |
| 81 |
86 |
|
C |
12 |
3 |
12222 |
f |
[CCN]A:410 |
x-1/2,-y-1,-z-1/2 |
4_444 |
3 |
1 |
177 |
59.1 |
1.2 |
0.758 |
0 |
0 |
0 |
0.000 |
| 82 |
87 |
|
[CCN]D:1415 |
3 |
1 |
177 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
12117 |
59.0 |
1.4 |
0.560 |
0 |
0 |
0 |
0.000 |
| 83 |
88 |
|
[CCN]A:410 |
3 |
1 |
177 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
12292 |
57.0 |
1.5 |
0.849 |
0 |
0 |
0 |
0.000 |
| 84 |
89 |
|
[NPO]B:620 |
9 |
1 |
275 |
f |
B |
-x+2,y,-z-1 |
2_754 |
10 |
3 |
12322 |
55.4 |
-0.8 |
0.002 |
0 |
0 |
0 |
0.000 |
| 85 |
90 |
|
[EDO]D:1414 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
12117 |
54.8 |
2.5 |
0.979 |
2 |
0 |
0 |
0.000 |
| 86 |
91 |
|
[NA]C:821 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
12222 |
54.5 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.040 |
| 87 |
92 |
|
[CCN]A:409 |
3 |
1 |
177 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
12292 |
54.2 |
1.3 |
0.841 |
0 |
0 |
0 |
0.000 |
| 88 |
93 |
|
[DMS]B:617 |
3 |
1 |
209 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
12322 |
53.1 |
0.6 |
0.350 |
0 |
0 |
0 |
0.000 |
| 89 |
94 |
|
[EDO]D:1404 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
9 |
5 |
12117 |
51.2 |
1.1 |
0.775 |
2 |
0 |
0 |
0.000 |
| 90 |
95 |
|
[EDO]D:1406 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
12117 |
50.7 |
0.9 |
0.627 |
0 |
0 |
0 |
0.000 |
| 91 |
96 |
|
[EDO]D:1404 |
4 |
1 |
184 |
◊ |
B |
x-1/2,-y,-z-1/2 |
4_454 |
6 |
3 |
12322 |
49.8 |
0.9 |
0.625 |
0 |
0 |
0 |
0.000 |
| 92 |
97 |
|
D |
5 |
3 |
12117 |
◊ |
[DMS]B:617 |
x-1/2,-y,-z-1/2 |
4_454 |
3 |
1 |
209 |
49.5 |
0.7 |
0.356 |
1 |
0 |
0 |
0.000 |
| 93 |
98 |
|
[NPO]B:621 |
10 |
1 |
275 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
12322 |
49.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 94 |
99 |
|
[SO4]A:419 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
12292 |
49.5 |
-5.0 |
0.963 |
2 |
0 |
0 |
0.082 |
| 95 |
100 |
|
[EDO]D:1406 |
2 |
1 |
184 |
◊ |
B |
x-1/2,-y,-z-1/2 |
4_454 |
9 |
5 |
12322 |
48.7 |
1.3 |
0.548 |
1 |
0 |
0 |
0.000 |
| 96 |
101 |
|
[CCN]D:1408 |
3 |
1 |
177 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
12222 |
48.1 |
2.0 |
0.930 |
0 |
0 |
0 |
0.000 |
| 97 |
102 |
|
[DMS]C:820 |
4 |
1 |
212 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
12222 |
47.4 |
1.9 |
0.483 |
1 |
0 |
0 |
0.000 |
| 98 |
103 |
|
[GOL]C:813 |
5 |
1 |
221 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
12292 |
47.1 |
-0.9 |
0.314 |
0 |
0 |
0 |
0.006 |
| 99 |
104 |
|
[DMS]B:612 |
4 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
12322 |
47.1 |
2.2 |
0.487 |
1 |
0 |
0 |
0.000 |
| 100 |
105 |
|
C |
4 |
3 |
12222 |
f |
[CCN]A:409 |
x-1/2,-y-1,-z-1/2 |
4_444 |
3 |
1 |
177 |
44.2 |
0.7 |
0.478 |
0 |
0 |
0 |
0.000 |
| 101 |
106 |
|
[EDO]C:805 |
4 |
1 |
185 |
f |
[GOL]C:809 |
x,y,z |
1_555 |
3 |
1 |
218 |
42.3 |
1.4 |
0.866 |
2 |
0 |
0 |
0.000 |
| 102 |
107 |
|
[GOL]C:814 |
4 |
1 |
218 |
◊ |
A |
x-1/2,-y-1,-z-1/2 |
4_444 |
3 |
2 |
12292 |
42.0 |
-0.2 |
0.517 |
1 |
0 |
0 |
0.000 |
| 103 |
108 |
|
[GOL]C:809 |
4 |
1 |
218 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
12117 |
41.5 |
-0.6 |
0.470 |
0 |
0 |
0 |
0.000 |
| 104 |
109 |
|
[DMS]B:611 |
3 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
12322 |
40.5 |
0.7 |
0.248 |
0 |
0 |
0 |
0.000 |
| 105 |
110 |
|
[DMS]D:1413 |
4 |
1 |
210 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
12117 |
39.3 |
0.2 |
0.362 |
1 |
0 |
0 |
0.000 |
| 106 |
111 |
|
D |
5 |
2 |
12117 |
◊ |
[DMS]B:622 |
x-1/2,-y,-z-1/2 |
4_454 |
3 |
1 |
204 |
38.7 |
0.2 |
0.228 |
0 |
0 |
0 |
0.000 |
| 107 |
112 |
|
[EDO]C:818 |
3 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
12222 |
37.7 |
1.3 |
0.945 |
0 |
0 |
0 |
0.000 |
| 108 |
113 |
|
[CCN]D:1403 |
3 |
1 |
176 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
12117 |
37.4 |
1.5 |
0.960 |
0 |
0 |
0 |
0.000 |
| 109 |
114 |
|
[CCN]A:418 |
3 |
1 |
177 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
12292 |
37.3 |
1.2 |
0.796 |
0 |
0 |
0 |
0.000 |
| 110 |
115 |
|
[DMS]B:612 |
3 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
5 |
1 |
12292 |
37.1 |
-0.0 |
0.324 |
0 |
0 |
0 |
0.000 |
| 111 |
116 |
|
[CCN]A:411 |
2 |
1 |
177 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
12222 |
37.0 |
1.1 |
0.345 |
0 |
0 |
0 |
0.000 |
| 112 |
117 |
|
[DMS]C:820 |
3 |
1 |
212 |
f |
D |
x,y,z |
1_555 |
7 |
2 |
12117 |
36.4 |
-0.5 |
0.287 |
0 |
0 |
0 |
0.000 |
| 113 |
118 |
|
[EDO]B:624 |
3 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
12292 |
36.2 |
0.9 |
0.828 |
0 |
0 |
0 |
0.000 |
| 114 |
119 |
|
[SO4]A:419 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
12322 |
35.6 |
-4.6 |
0.675 |
0 |
0 |
0 |
0.000 |
| 115 |
120 |
|
[CCN]A:418 |
3 |
1 |
177 |
f |
[DMS]B:612 |
x,y,z |
1_555 |
3 |
1 |
210 |
35.5 |
1.3 |
0.451 |
0 |
0 |
0 |
0.000 |
| 116 |
121 |
|
[NPO]B:621 |
10 |
1 |
275 |
◊ |
[NPO]B:620 |
x,y,z |
1_555 |
10 |
1 |
275 |
34.1 |
1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 117 |
122 |
|
[NPO]B:621 |
10 |
1 |
275 |
f |
[NPO]B:621 |
-x+2,y,-z-1 |
2_754 |
10 |
1 |
275 |
33.7 |
1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 118 |
123 |
|
[NPO]B:620 |
10 |
1 |
275 |
◊ |
[NPO]B:620 |
-x+2,y,-z-1 |
2_754 |
10 |
1 |
275 |
31.6 |
1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 119 |
124 |
|
[DMS]C:819 |
3 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
5 |
1 |
12222 |
30.5 |
-0.1 |
0.282 |
0 |
0 |
0 |
0.000 |
| 120 |
125 |
|
[EDO]D:1414 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
12222 |
30.1 |
0.8 |
0.851 |
0 |
0 |
0 |
0.000 |
| 121 |
126 |
|
[CCN]D:1403 |
1 |
1 |
176 |
f |
[EDO]C:818 |
x,y,z |
1_555 |
3 |
1 |
183 |
27.9 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 122 |
127 |
|
[DIO]B:604 |
3 |
1 |
215 |
f |
[DMS]B:617 |
x,y,z |
1_555 |
3 |
1 |
209 |
27.4 |
-0.0 |
0.048 |
0 |
0 |
0 |
0.000 |
| 123 |
128 |
|
[CCN]D:1420 |
2 |
1 |
177 |
f |
[DMS]D:1413 |
x,y,z |
1_555 |
2 |
1 |
210 |
25.8 |
1.4 |
0.661 |
0 |
0 |
0 |
0.000 |
| 124 |
129 |
|
[GOL]D:1401 |
4 |
1 |
215 |
◊ |
[DMS]B:622 |
x-1/2,-y,-z-1/2 |
4_454 |
1 |
1 |
204 |
25.7 |
0.8 |
0.517 |
0 |
0 |
0 |
0.000 |
| 125 |
130 |
|
[EDO]C:812 |
2 |
1 |
185 |
◊ |
[GOL]C:813 |
x,y,z |
1_555 |
3 |
1 |
221 |
24.4 |
0.7 |
0.866 |
1 |
0 |
0 |
0.000 |
| 126 |
131 |
|
[CCN]C:811 |
3 |
1 |
176 |
f |
[EDO]C:815 |
x,y,z |
1_555 |
2 |
1 |
183 |
23.5 |
1.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 127 |
132 |
|
[CCN]A:411 |
3 |
1 |
177 |
◊ |
[EDO]C:812 |
x,y,z |
1_555 |
2 |
1 |
185 |
23.3 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
| 128 |
133 |
|
[CCN]B:618 |
3 |
1 |
177 |
f |
[CCN]B:614 |
x,y,z |
1_555 |
1 |
1 |
176 |
20.9 |
1.3 |
0.816 |
0 |
0 |
0 |
0.000 |
| 129 |
134 |
|
[D8F]C:817 |
2 |
1 |
439 |
f |
[EDO]C:815 |
x,y,z |
1_555 |
1 |
1 |
183 |
20.6 |
0.4 |
0.499 |
0 |
0 |
0 |
0.000 |
| 130 |
135 |
|
[EDO]D:1404 |
1 |
1 |
184 |
f |
[DMS]B:617 |
x-1/2,-y,-z-1/2 |
4_454 |
1 |
1 |
209 |
14.9 |
1.0 |
0.500 |
0 |
0 |
0 |
0.000 |
| 131 |
136 |
|
[CCN]A:411 |
2 |
1 |
177 |
f |
[GOL]C:813 |
x,y,z |
1_555 |
3 |
1 |
221 |
14.3 |
0.2 |
0.707 |
0 |
0 |
0 |
0.000 |
| 132 |
137 |
|
[D8F]A:416 |
2 |
1 |
442 |
f |
[DMS]A:415 |
x,y,z |
1_555 |
2 |
1 |
206 |
13.7 |
0.3 |
0.572 |
0 |
0 |
0 |
0.000 |
| 133 |
138 |
|
[NA]C:821 |
1 |
1 |
125 |
f |
[GOL]C:802 |
x,y,z |
1_555 |
1 |
1 |
218 |
13.6 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.009 |
| 134 |
139 |
|
[D8F]B:623 |
2 |
1 |
445 |
f |
[GOL]B:619 |
x,y,z |
1_555 |
1 |
1 |
224 |
12.1 |
-0.0 |
0.614 |
0 |
0 |
0 |
0.000 |
| 135 |
140 |
|
[CCN]D:1408 |
1 |
1 |
177 |
f |
[EDO]D:1414 |
x,y,z |
1_555 |
1 |
1 |
184 |
11.8 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 136 |
141 |
|
[EDO]D:1406 |
2 |
1 |
184 |
f |
[DMS]B:617 |
x-1/2,-y,-z-1/2 |
4_454 |
3 |
1 |
209 |
9.8 |
0.3 |
0.451 |
0 |
0 |
0 |
0.000 |
| 137 |
142 |
|
[D8F]D:1423 |
2 |
1 |
450 |
f |
[GOL]D:1410 |
x,y,z |
1_555 |
1 |
1 |
218 |
9.6 |
-0.0 |
0.620 |
0 |
0 |
0 |
0.000 |
| 138 |
143 |
|
D |
2 |
1 |
12117 |
◊ |
[EDO]B:602 |
x-1/2,-y,-z-1/2 |
4_454 |
2 |
1 |
183 |
9.5 |
0.0 |
0.606 |
0 |
0 |
0 |
0.000 |
| 139 |
144 |
|
[CCN]B:607 |
2 |
1 |
176 |
f |
[DMS]B:616 |
x,y,z |
1_555 |
1 |
1 |
211 |
8.6 |
0.2 |
0.500 |
0 |
0 |
0 |
0.000 |
| 140 |
145 |
|
[GOL]D:1401 |
2 |
1 |
215 |
◊ |
B |
x-1/2,-y,-z-1/2 |
4_454 |
2 |
1 |
12322 |
8.4 |
-0.0 |
0.525 |
0 |
0 |
0 |
0.000 |
| 141 |
146 |
|
[BUA]B:615 |
1 |
1 |
231 |
f |
[EDO]A:412 |
x,y,z |
1_555 |
1 |
1 |
184 |
6.9 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 142 |
147 |
|
[EDO]A:412 |
1 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
2 |
2 |
12322 |
5.1 |
-0.0 |
0.689 |
0 |
0 |
0 |
0.000 |
| 143 |
148 |
|
[EDO]C:812 |
1 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
12292 |
4.8 |
-0.0 |
0.559 |
0 |
0 |
0 |
0.000 |
| 144 |
149 |
|
[CCN]B:609 |
2 |
1 |
176 |
f |
[EDO]B:601 |
x,y,z |
1_555 |
1 |
1 |
185 |
3.8 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 145 |
150 |
|
[CCN]D:1420 |
2 |
1 |
177 |
f |
[CCN]D:1407 |
x,y,z |
1_555 |
1 |
1 |
176 |
3.8 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 146 |
151 |
|
[EDO]C:804 |
2 |
1 |
183 |
◊ |
A |
x-1/2,-y-1,-z-1/2 |
4_444 |
1 |
1 |
12292 |
3.4 |
0.2 |
0.928 |
0 |
0 |
0 |
0.000 |
| 147 |
152 |
|
[EDO]D:1406 |
1 |
1 |
184 |
f |
[DIO]B:604 |
x-1/2,-y,-z-1/2 |
4_454 |
1 |
1 |
215 |
1.0 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 148 |
153 |
|
[EDO]D:1404 |
1 |
1 |
184 |
f |
[DIO]B:604 |
x-1/2,-y,-z-1/2 |
4_454 |
1 |
1 |
215 |
0.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|