| ## |
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 |
95 |
24 |
11646 |
◊ |
A |
x,y,z |
1_555 |
78 |
20 |
12223 |
731.6 |
-5.4 |
0.333 |
9 |
2 |
0 |
0.064 |
2 |
|
C |
74 |
18 |
11882 |
◊ |
B |
x,y,z |
1_555 |
84 |
20 |
11736 |
714.7 |
-6.1 |
0.251 |
8 |
2 |
0 |
0.064 |
3 |
|
F |
75 |
18 |
11774 |
◊ |
E |
x,y,z |
1_555 |
79 |
20 |
11609 |
698.1 |
-6.4 |
0.226 |
9 |
2 |
0 |
0.064 |
| Average: |
714.8 |
-6.0 |
0.270 |
9 |
2 |
0 |
0.064 |
| 2 |
4 |
|
B |
69 |
20 |
11736 |
◊ |
A |
x,y,z |
1_555 |
65 |
17 |
12223 |
663.6 |
-1.2 |
0.566 |
9 |
7 |
0 |
0.068 |
5 |
|
E |
67 |
18 |
11609 |
◊ |
A |
x,y,z |
1_555 |
70 |
20 |
12223 |
663.6 |
-1.7 |
0.570 |
10 |
7 |
0 |
0.068 |
6 |
|
E |
71 |
20 |
11609 |
◊ |
B |
x,y,z |
1_555 |
68 |
18 |
11736 |
649.9 |
-1.8 |
0.516 |
9 |
7 |
0 |
0.068 |
7 |
|
F |
68 |
18 |
11774 |
◊ |
C |
x,y,z |
1_555 |
69 |
20 |
11882 |
640.4 |
-1.0 |
0.537 |
10 |
7 |
0 |
0.068 |
8 |
|
D |
68 |
20 |
11646 |
◊ |
C |
x,y,z |
1_555 |
64 |
18 |
11882 |
639.8 |
-0.5 |
0.612 |
10 |
8 |
0 |
0.068 |
9 |
|
F |
69 |
20 |
11774 |
◊ |
D |
x,y,z |
1_555 |
64 |
17 |
11646 |
613.3 |
-2.3 |
0.447 |
9 |
7 |
0 |
0.068 |
| Average: |
645.1 |
-1.4 |
0.541 |
10 |
7 |
0 |
0.068 |
| 3 |
10 |
|
A |
45 |
14 |
12223 |
◊ |
B |
x-1,y,z |
1_455 |
44 |
11 |
11736 |
417.7 |
0.5 |
0.684 |
7 |
4 |
0 |
0.000 |
11 |
|
D |
44 |
11 |
11646 |
◊ |
C |
x-1,y,z |
1_455 |
42 |
14 |
11882 |
395.3 |
0.1 |
0.657 |
6 |
2 |
0 |
0.000 |
| Average: |
406.5 |
0.3 |
0.671 |
7 |
3 |
0 |
0.000 |
| 4 |
12 |
|
F |
44 |
14 |
11774 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
35 |
12 |
12223 |
312.8 |
0.1 |
0.637 |
3 |
2 |
0 |
0.000 |
| 5 |
13 |
|
E |
29 |
7 |
11609 |
◊ |
D |
x,y,z-1 |
1_554 |
24 |
6 |
11646 |
203.4 |
0.7 |
0.702 |
1 |
0 |
0 |
0.000 |
| 6 |
14 |
|
A |
21 |
8 |
12223 |
◊ |
C |
x-1,y,z-1 |
1_454 |
23 |
8 |
11882 |
159.4 |
0.8 |
0.644 |
1 |
0 |
0 |
0.000 |
| 7 |
15 |
|
E |
16 |
8 |
11609 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
18 |
8 |
11736 |
135.9 |
-1.8 |
0.317 |
2 |
0 |
0 |
0.000 |
| 8 |
16 |
|
[GOA]F:309 |
5 |
1 |
193 |
f |
F |
x,y,z |
1_555 |
22 |
9 |
11774 |
117.7 |
2.6 |
0.518 |
1 |
0 |
0 |
0.000 |
| 9 |
17 |
|
[EDO]C:312 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
11882 |
112.6 |
3.0 |
0.423 |
2 |
0 |
0 |
0.000 |
| 10 |
18 |
|
[SO4]D:313 |
5 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
11646 |
112.5 |
-18.4 |
0.541 |
1 |
0 |
0 |
0.091 |
| 11 |
19 |
|
[SO4]B:316 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
11736 |
112.4 |
-18.0 |
0.526 |
1 |
0 |
0 |
0.089 |
| 12 |
20 |
|
[SO4]E:313 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
16 |
8 |
11609 |
111.9 |
-18.0 |
0.527 |
0 |
0 |
0 |
0.109 |
| 13 |
21 |
|
[SO4]C:319 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
11882 |
111.8 |
-18.1 |
0.531 |
0 |
0 |
0 |
0.087 |
| 14 |
22 |
|
[SO4]F:311 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
17 |
7 |
11774 |
111.7 |
-18.2 |
0.518 |
0 |
0 |
0 |
0.109 |
| 15 |
23 |
|
[URE]B:308 |
4 |
1 |
178 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
11736 |
111.3 |
1.2 |
0.626 |
3 |
0 |
0 |
0.000 |
| 16 |
24 |
|
[URE]E:309 |
4 |
1 |
178 |
f |
E |
x,y,z |
1_555 |
17 |
7 |
11609 |
110.3 |
1.5 |
0.663 |
3 |
0 |
0 |
0.000 |
| 17 |
25 |
|
[PEG]B:317 |
7 |
1 |
256 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
11736 |
110.1 |
1.5 |
0.206 |
0 |
0 |
0 |
0.000 |
| 18 |
26 |
|
[URE]A:310 |
4 |
1 |
178 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
12223 |
107.8 |
0.0 |
0.372 |
2 |
0 |
0 |
0.004 |
| 19 |
27 |
|
[PEG]B:318 |
7 |
1 |
257 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
11736 |
105.8 |
1.4 |
0.240 |
2 |
0 |
0 |
0.000 |
| 20 |
28 |
|
[URE]C:311 |
4 |
1 |
179 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
11882 |
104.4 |
0.9 |
0.463 |
3 |
0 |
0 |
0.002 |
| 21 |
29 |
|
[FMT]D:304 |
3 |
1 |
150 |
f |
D |
x,y,z |
1_555 |
21 |
9 |
11646 |
101.8 |
-0.7 |
0.328 |
0 |
0 |
0 |
0.006 |
30 |
|
[FMT]A:308 |
3 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
12223 |
91.3 |
-0.5 |
0.356 |
0 |
0 |
0 |
0.006 |
| Average: |
96.5 |
-0.6 |
0.342 |
0 |
0 |
0 |
0.006 |
| 22 |
31 |
|
[GOA]C:316 |
5 |
1 |
191 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
11882 |
100.9 |
2.1 |
0.396 |
1 |
0 |
0 |
0.000 |
| 23 |
32 |
|
[FMT]B:305 |
3 |
1 |
150 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
11736 |
99.4 |
-0.6 |
0.326 |
0 |
0 |
0 |
0.003 |
| 24 |
33 |
|
[SO4]B:315 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
11736 |
97.1 |
-12.9 |
0.833 |
2 |
0 |
0 |
0.066 |
| 25 |
34 |
|
[URE]C:309 |
4 |
1 |
178 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
11882 |
97.0 |
1.1 |
0.549 |
3 |
0 |
0 |
0.001 |
| 26 |
35 |
|
[SO4]D:312 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
11646 |
96.8 |
-14.5 |
0.735 |
3 |
0 |
0 |
0.076 |
| 27 |
36 |
|
[FMT]F:303 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
17 |
7 |
11774 |
96.7 |
0.5 |
0.677 |
1 |
0 |
0 |
0.000 |
| 28 |
37 |
|
[URE]C:307 |
4 |
1 |
179 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
11882 |
95.9 |
0.9 |
0.480 |
3 |
0 |
0 |
0.002 |
| 29 |
38 |
|
[SO4]B:314 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
11736 |
94.4 |
-14.4 |
0.702 |
1 |
0 |
0 |
0.071 |
| 30 |
39 |
|
[FMT]E:307 |
3 |
1 |
150 |
f |
E |
x,y,z |
1_555 |
17 |
10 |
11609 |
93.8 |
0.9 |
0.741 |
2 |
0 |
0 |
0.000 |
| 31 |
40 |
|
[SO4]D:310 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
23 |
10 |
11646 |
93.7 |
-13.3 |
0.832 |
3 |
0 |
0 |
0.071 |
| 32 |
41 |
|
[SO4]D:311 |
5 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
11646 |
93.6 |
-12.1 |
0.854 |
2 |
0 |
0 |
0.062 |
| 33 |
42 |
|
[SO4]B:313 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
23 |
10 |
11736 |
93.3 |
-13.3 |
0.828 |
3 |
0 |
0 |
0.070 |
| 34 |
43 |
|
[EDO]A:317 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
12223 |
92.8 |
2.4 |
0.274 |
2 |
0 |
0 |
0.000 |
| 35 |
44 |
|
[SO4]C:318 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
22 |
10 |
11882 |
92.5 |
-13.2 |
0.828 |
3 |
0 |
0 |
0.070 |
| 36 |
45 |
|
[FMT]E:305 |
3 |
1 |
150 |
f |
E |
x,y,z |
1_555 |
18 |
8 |
11609 |
92.4 |
-0.5 |
0.358 |
0 |
0 |
0 |
0.003 |
| 37 |
46 |
|
[SO4]A:318 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
23 |
10 |
12223 |
92.2 |
-13.2 |
0.827 |
4 |
0 |
0 |
0.072 |
| 38 |
47 |
|
[SO4]E:312 |
5 |
1 |
182 |
f |
E |
x,y,z |
1_555 |
22 |
10 |
11609 |
92.1 |
-13.3 |
0.833 |
3 |
0 |
0 |
0.088 |
| 39 |
48 |
|
[SO4]F:310 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
23 |
10 |
11774 |
91.8 |
-13.4 |
0.821 |
3 |
0 |
0 |
0.089 |
| 40 |
49 |
|
[FMT]A:309 |
3 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
12223 |
91.5 |
0.1 |
0.412 |
0 |
0 |
0 |
0.000 |
| 41 |
50 |
|
[URE]E:310 |
4 |
1 |
179 |
◊ |
E |
x,y,z |
1_555 |
16 |
7 |
11609 |
91.0 |
1.0 |
0.543 |
1 |
0 |
0 |
0.000 |
| 42 |
51 |
|
[SO4]E:314 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
18 |
6 |
11609 |
90.9 |
-12.5 |
0.769 |
2 |
0 |
0 |
0.081 |
| 43 |
52 |
|
[EDO]A:313 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
12223 |
86.3 |
1.6 |
0.229 |
3 |
0 |
0 |
0.000 |
| 44 |
53 |
|
[FMT]D:305 |
3 |
1 |
150 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
11646 |
85.5 |
0.0 |
0.586 |
1 |
0 |
0 |
0.002 |
| 45 |
54 |
|
[URE]C:310 |
4 |
1 |
177 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
11882 |
82.4 |
0.7 |
0.435 |
1 |
0 |
0 |
0.000 |
| 46 |
55 |
|
[EDO]B:311 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
11736 |
82.2 |
2.4 |
0.296 |
4 |
0 |
0 |
0.000 |
| 47 |
56 |
|
[EDO]D:308 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
11646 |
81.9 |
2.0 |
0.272 |
2 |
0 |
0 |
0.000 |
| 48 |
57 |
|
[CL]A:304 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
12223 |
80.6 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.052 |
58 |
|
[CL]C:303 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
11882 |
77.9 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.052 |
| Average: |
79.2 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.052 |
| 49 |
59 |
|
[FMT]D:307 |
3 |
1 |
150 |
◊ |
D |
x,y,z |
1_555 |
12 |
7 |
11646 |
80.1 |
0.1 |
0.408 |
0 |
0 |
0 |
0.000 |
| 50 |
60 |
|
[FMT]B:307 |
3 |
1 |
150 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
11736 |
80.1 |
0.1 |
0.611 |
0 |
0 |
0 |
0.000 |
| 51 |
61 |
|
[EDO]F:308 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
11774 |
79.5 |
2.0 |
0.773 |
3 |
0 |
0 |
0.000 |
| 52 |
62 |
|
[EDO]F:307 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
19 |
6 |
11646 |
78.6 |
1.5 |
0.400 |
1 |
0 |
0 |
0.000 |
| 53 |
63 |
|
[URE]A:312 |
4 |
1 |
178 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
12223 |
78.3 |
0.4 |
0.453 |
2 |
0 |
0 |
0.000 |
| 54 |
64 |
|
[EDO]C:313 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
18 |
6 |
11774 |
78.2 |
2.4 |
0.476 |
1 |
0 |
0 |
0.000 |
| 55 |
65 |
|
[CL]A:301 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
12223 |
77.7 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.106 |
66 |
|
[CL]B:301 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
11736 |
76.3 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.106 |
67 |
|
[CL]D:301 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
11646 |
73.9 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.106 |
68 |
|
[CL]C:301 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
11882 |
69.9 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.106 |
| Average: |
74.4 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.106 |
| 56 |
69 |
|
[URE]F:305 |
4 |
1 |
178 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
11774 |
77.1 |
0.8 |
0.413 |
2 |
0 |
0 |
0.000 |
| 57 |
70 |
|
[EDO]E:311 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
19 |
6 |
11736 |
76.7 |
2.4 |
0.488 |
1 |
0 |
0 |
0.000 |
| 58 |
71 |
|
[EDO]C:314 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
19 |
5 |
11882 |
75.8 |
2.1 |
0.492 |
1 |
0 |
0 |
0.000 |
| 59 |
72 |
|
[GOA]D:309 |
5 |
1 |
193 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
11646 |
73.1 |
0.3 |
0.411 |
2 |
0 |
0 |
0.003 |
| 60 |
73 |
|
[EDO]A:314 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
12223 |
72.5 |
1.5 |
0.221 |
1 |
0 |
0 |
0.000 |
| 61 |
74 |
|
[URE]B:309 |
4 |
1 |
179 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
11736 |
71.9 |
0.9 |
0.476 |
1 |
0 |
0 |
0.000 |
| 62 |
75 |
|
[FMT]E:308 |
3 |
1 |
149 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
11609 |
71.8 |
0.8 |
0.714 |
1 |
0 |
0 |
0.000 |
| 63 |
76 |
|
[SO4]C:317 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
11 |
4 |
11774 |
70.8 |
-9.2 |
0.649 |
2 |
0 |
0 |
0.061 |
| 64 |
77 |
|
[URE]A:312 |
4 |
1 |
178 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
11736 |
70.3 |
-0.1 |
0.291 |
2 |
0 |
0 |
0.005 |
| 65 |
78 |
|
E |
9 |
7 |
11609 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
15 |
6 |
12223 |
70.3 |
1.3 |
0.795 |
0 |
0 |
0 |
0.000 |
| 66 |
79 |
|
[GOA]C:315 |
5 |
1 |
192 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
11736 |
69.8 |
0.7 |
0.614 |
0 |
0 |
0 |
0.000 |
| 67 |
80 |
|
[SO4]A:319 |
5 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
12223 |
69.6 |
-9.7 |
0.773 |
3 |
0 |
0 |
0.053 |
| 68 |
81 |
|
[EDO]B:312 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
11736 |
69.4 |
1.6 |
0.251 |
1 |
0 |
0 |
0.000 |
| 69 |
82 |
|
[URE]C:306 |
4 |
1 |
177 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
11882 |
67.8 |
-0.0 |
0.341 |
2 |
0 |
0 |
0.004 |
| 70 |
83 |
|
[CL]C:302 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
11882 |
67.6 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.043 |
| 71 |
84 |
|
[EDO]A:316 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
12223 |
67.3 |
0.9 |
0.397 |
1 |
0 |
0 |
0.000 |
| 72 |
85 |
|
[GOA]D:309 |
5 |
1 |
193 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
11774 |
66.9 |
1.5 |
0.341 |
1 |
0 |
0 |
0.000 |
| 73 |
86 |
|
[URE]A:311 |
3 |
1 |
178 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
12223 |
66.7 |
0.0 |
0.394 |
1 |
0 |
0 |
0.002 |
| 74 |
87 |
|
[CL]A:303 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
12223 |
66.5 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.042 |
| 75 |
88 |
|
[URE]B:310 |
4 |
1 |
178 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
11736 |
66.4 |
0.1 |
0.285 |
1 |
0 |
0 |
0.001 |
| 76 |
89 |
|
[EDO]B:312 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
11609 |
66.3 |
1.5 |
0.223 |
2 |
0 |
0 |
0.000 |
| 77 |
90 |
|
[SO4]C:317 |
5 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
11882 |
66.1 |
-9.2 |
0.616 |
0 |
0 |
0 |
0.015 |
| 78 |
91 |
|
[CL]A:302 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
12223 |
65.0 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.049 |
| 79 |
92 |
|
[EDO]C:313 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
11882 |
63.8 |
1.2 |
0.714 |
2 |
0 |
0 |
0.000 |
| 80 |
93 |
|
[EDO]C:314 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
14 |
6 |
11646 |
63.7 |
1.5 |
0.258 |
2 |
0 |
0 |
0.000 |
| 81 |
94 |
|
[EDO]F:307 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
13 |
6 |
11774 |
63.7 |
1.6 |
0.257 |
2 |
0 |
0 |
0.000 |
| 82 |
95 |
|
[EDO]A:315 |
3 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
12223 |
63.1 |
1.7 |
0.281 |
2 |
0 |
0 |
0.000 |
| 83 |
96 |
|
[FMT]E:306 |
3 |
1 |
150 |
◊ |
E |
x,y,z |
1_555 |
13 |
6 |
11609 |
62.3 |
-0.0 |
0.393 |
1 |
0 |
0 |
0.000 |
| 84 |
97 |
|
[EDO]E:311 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
14 |
6 |
11609 |
61.8 |
1.1 |
0.711 |
2 |
0 |
0 |
0.000 |
| 85 |
98 |
|
[URE]F:306 |
4 |
1 |
177 |
f |
F |
x,y,z |
1_555 |
10 |
3 |
11774 |
61.8 |
0.1 |
0.338 |
1 |
0 |
0 |
0.002 |
| 86 |
99 |
|
[FMT]B:306 |
3 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
11736 |
61.3 |
0.4 |
0.630 |
1 |
0 |
0 |
0.000 |
| 87 |
100 |
|
[FMT]D:306 |
3 |
1 |
151 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
11646 |
59.4 |
0.2 |
0.635 |
1 |
0 |
0 |
0.000 |
| 88 |
101 |
|
[EDO]A:316 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
11646 |
59.3 |
2.1 |
0.315 |
1 |
0 |
0 |
0.000 |
| 89 |
102 |
|
E |
9 |
3 |
11609 |
◊ |
[PEG]B:318 |
-x+1,y-1/2,-z |
2_645 |
5 |
1 |
257 |
58.3 |
2.4 |
0.439 |
0 |
0 |
0 |
0.000 |
| 90 |
103 |
|
[FMT]F:304 |
3 |
1 |
150 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
11774 |
57.2 |
-0.5 |
0.352 |
0 |
0 |
0 |
0.003 |
| 91 |
104 |
|
[GOA]C:315 |
4 |
1 |
192 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
11882 |
56.1 |
1.4 |
0.930 |
2 |
0 |
0 |
0.000 |
| 92 |
105 |
|
[CL]E:301 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
9 |
4 |
11609 |
55.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.041 |
| 93 |
106 |
|
[URE]C:306 |
4 |
1 |
177 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
11646 |
55.4 |
-0.0 |
0.333 |
0 |
0 |
0 |
0.000 |
| 94 |
107 |
|
[URE]C:308 |
4 |
1 |
177 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
11882 |
54.8 |
0.5 |
0.409 |
1 |
0 |
0 |
0.000 |
| 95 |
108 |
|
[URE]F:306 |
4 |
1 |
177 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
11609 |
52.7 |
-0.3 |
0.183 |
0 |
0 |
0 |
0.002 |
| 96 |
109 |
|
[CL]E:301 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
12223 |
50.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.011 |
| 97 |
110 |
|
F |
9 |
5 |
11774 |
◊ |
[URE]A:311 |
-x,y-1/2,-z |
2_545 |
3 |
1 |
178 |
50.0 |
0.2 |
0.451 |
1 |
0 |
0 |
0.000 |
| 98 |
111 |
|
[NA]A:305 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
8 |
5 |
11646 |
49.5 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.072 |
112 |
|
[NA]B:302 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
8 |
6 |
11736 |
49.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.072 |
113 |
|
[NA]E:302 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
7 |
5 |
11609 |
48.8 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.072 |
114 |
|
[NA]E:302 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
7 |
5 |
11774 |
48.7 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.072 |
115 |
|
[NA]B:302 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
8 |
6 |
11882 |
48.6 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.072 |
116 |
|
[NA]A:305 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
8 |
6 |
12223 |
48.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
48.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.072 |
| 99 |
117 |
|
[EDO]A:313 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
11736 |
39.9 |
0.5 |
0.371 |
0 |
0 |
0 |
0.000 |
| 100 |
118 |
|
F |
7 |
3 |
11774 |
◊ |
[SO4]A:319 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
182 |
37.3 |
-4.0 |
0.856 |
0 |
0 |
0 |
0.000 |
| 101 |
119 |
|
[URE]E:310 |
3 |
1 |
179 |
f |
[FMT]E:306 |
x,y,z |
1_555 |
2 |
1 |
150 |
34.9 |
0.0 |
0.264 |
1 |
0 |
0 |
0.002 |
| 102 |
120 |
|
F |
4 |
3 |
11774 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
3 |
11882 |
33.2 |
0.0 |
0.522 |
0 |
0 |
0 |
0.000 |
| 103 |
121 |
|
[MG]E:303 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
11609 |
33.2 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.071 |
122 |
|
[MG]B:303 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
11736 |
32.7 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.071 |
123 |
|
[MG]C:304 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
11882 |
32.7 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.071 |
124 |
|
[MG]D:302 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
5 |
11646 |
32.6 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.071 |
125 |
|
[MG]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
7 |
5 |
11774 |
32.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.071 |
126 |
|
[MG]A:306 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
12223 |
32.5 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.071 |
| Average: |
32.7 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.071 |
| 104 |
127 |
|
[MG]A:307 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
12223 |
33.1 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.072 |
128 |
|
[MG]B:304 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
11736 |
33.0 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.072 |
129 |
|
[MG]C:305 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
11882 |
32.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.072 |
130 |
|
[MG]F:302 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
9 |
6 |
11774 |
32.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.072 |
131 |
|
[MG]E:304 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
8 |
6 |
11609 |
32.7 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.072 |
132 |
|
[MG]D:303 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
11646 |
32.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
32.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.072 |
| 105 |
133 |
|
[FMT]B:307 |
2 |
1 |
150 |
f |
[FMT]B:306 |
x,y,z |
1_555 |
2 |
1 |
149 |
30.8 |
-0.1 |
0.556 |
0 |
0 |
0 |
0.000 |
| 106 |
134 |
|
F |
3 |
2 |
11774 |
◊ |
D |
-x,y-1/2,-z+1 |
2_546 |
4 |
2 |
11646 |
30.7 |
-0.5 |
0.377 |
0 |
0 |
0 |
0.000 |
| 107 |
135 |
|
F |
2 |
1 |
11774 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11736 |
30.2 |
0.7 |
0.450 |
0 |
0 |
0 |
0.000 |
136 |
|
C |
3 |
1 |
11882 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
12223 |
26.0 |
-0.8 |
0.175 |
0 |
0 |
0 |
0.000 |
137 |
|
E |
3 |
1 |
11609 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11646 |
16.5 |
-0.4 |
0.319 |
0 |
0 |
0 |
0.000 |
| Average: |
24.2 |
-0.2 |
0.314 |
0 |
0 |
0 |
0.001 |
| 108 |
138 |
|
[GOA]C:316 |
2 |
1 |
191 |
f |
[CL]C:302 |
x,y,z |
1_555 |
1 |
1 |
125 |
28.8 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.011 |
| 109 |
139 |
|
[URE]C:310 |
2 |
1 |
177 |
f |
[CL]C:301 |
x,y,z |
1_555 |
1 |
1 |
125 |
27.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.019 |
140 |
|
[URE]C:307 |
1 |
1 |
179 |
f |
[CL]C:303 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.019 |
| Average: |
24.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.019 |
| 110 |
141 |
|
[FMT]E:306 |
2 |
1 |
150 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
11736 |
26.1 |
-0.6 |
0.197 |
0 |
0 |
0 |
0.003 |
| 111 |
142 |
|
[GOA]D:309 |
3 |
1 |
193 |
f |
[EDO]F:307 |
x,y,z |
1_555 |
2 |
1 |
184 |
25.4 |
0.9 |
1.000 |
1 |
0 |
0 |
0.000 |
| 112 |
143 |
|
[EDO]E:311 |
3 |
1 |
184 |
f |
[EDO]B:312 |
x,y,z |
1_555 |
3 |
1 |
184 |
25.3 |
1.0 |
1.000 |
1 |
0 |
0 |
0.000 |
| 113 |
144 |
|
[EDO]C:314 |
2 |
1 |
183 |
f |
[URE]C:306 |
x,y,z |
1_555 |
3 |
1 |
177 |
24.8 |
0.8 |
0.559 |
1 |
0 |
0 |
0.000 |
| 114 |
145 |
|
[FMT]D:306 |
2 |
1 |
151 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
11882 |
24.7 |
-0.3 |
0.196 |
0 |
0 |
0 |
0.002 |
| 115 |
146 |
|
[SO4]B:313 |
3 |
1 |
184 |
f |
[MG]B:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.0 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.025 |
| 116 |
147 |
|
[SO4]A:318 |
3 |
1 |
184 |
f |
[MG]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.049 |
148 |
|
[SO4]D:310 |
3 |
1 |
184 |
f |
[MG]D:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.4 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.049 |
149 |
|
[SO4]E:312 |
3 |
1 |
182 |
f |
[MG]E:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.9 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.049 |
| Average: |
23.4 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.049 |
| 117 |
150 |
|
[SO4]C:318 |
3 |
1 |
184 |
f |
[MG]C:304 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.024 |
| 118 |
151 |
|
[SO4]F:310 |
4 |
1 |
184 |
f |
[MG]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.030 |
152 |
|
[SO4]D:310 |
3 |
1 |
184 |
f |
[MG]D:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.030 |
| Average: |
23.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.030 |
| 119 |
153 |
|
[GOA]C:316 |
2 |
1 |
191 |
f |
[GOA]C:315 |
x,y,z |
1_555 |
3 |
1 |
192 |
23.2 |
1.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 120 |
154 |
|
[SO4]B:313 |
3 |
1 |
184 |
f |
[MG]B:304 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.024 |
| 121 |
155 |
|
[SO4]C:317 |
4 |
1 |
183 |
f |
[EDO]C:313 |
x,y,z |
1_555 |
2 |
1 |
185 |
23.0 |
-2.4 |
0.999 |
1 |
0 |
0 |
0.017 |
| 122 |
156 |
|
[FMT]B:306 |
2 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
12223 |
22.9 |
-0.2 |
0.208 |
0 |
0 |
0 |
0.001 |
| 123 |
157 |
|
[SO4]E:312 |
4 |
1 |
182 |
f |
[MG]E:304 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
158 |
|
[SO4]A:318 |
3 |
1 |
184 |
f |
[MG]A:307 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
22.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
| 124 |
159 |
|
[SO4]C:318 |
3 |
1 |
184 |
f |
[MG]C:305 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| 125 |
160 |
|
[SO4]F:310 |
4 |
1 |
184 |
f |
[MG]F:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
| 126 |
161 |
|
[PEG]B:318 |
1 |
1 |
257 |
f |
[EDO]B:311 |
x,y,z |
1_555 |
2 |
1 |
185 |
22.0 |
0.1 |
0.378 |
0 |
0 |
0 |
0.000 |
| 127 |
162 |
|
[FMT]D:307 |
1 |
1 |
150 |
◊ |
[FMT]D:306 |
x,y,z |
1_555 |
2 |
1 |
151 |
21.8 |
0.2 |
0.430 |
0 |
0 |
0 |
0.000 |
| 128 |
163 |
|
[SO4]D:311 |
4 |
1 |
183 |
◊ |
C |
x-1,y,z |
1_455 |
3 |
1 |
11882 |
21.6 |
-1.9 |
0.896 |
0 |
0 |
0 |
0.000 |
| 129 |
164 |
|
[FMT]F:304 |
3 |
1 |
150 |
◊ |
D |
-x,y-1/2,-z+1 |
2_546 |
2 |
1 |
11646 |
19.5 |
0.0 |
0.404 |
0 |
0 |
0 |
0.000 |
| 130 |
165 |
|
A |
2 |
1 |
12223 |
◊ |
[SO4]B:315 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
17.7 |
-1.6 |
0.905 |
0 |
0 |
0 |
0.000 |
| 131 |
166 |
|
[URE]C:307 |
1 |
1 |
179 |
f |
[URE]C:306 |
x,y,z |
1_555 |
2 |
1 |
177 |
17.3 |
0.0 |
0.395 |
0 |
0 |
0 |
0.000 |
| 132 |
167 |
|
E |
3 |
1 |
11609 |
◊ |
F |
x,y,z-1 |
1_554 |
2 |
1 |
11774 |
17.3 |
0.6 |
0.768 |
0 |
0 |
0 |
0.000 |
| 133 |
168 |
|
[MG]E:304 |
1 |
1 |
98 |
f |
[MG]E:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.019 |
| 134 |
169 |
|
[MG]C:305 |
1 |
1 |
98 |
f |
[MG]C:304 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.015 |
| 135 |
170 |
|
[MG]F:302 |
1 |
1 |
98 |
f |
[MG]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.2 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.018 |
| 136 |
171 |
|
[MG]D:303 |
1 |
1 |
98 |
f |
[MG]D:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.015 |
| 137 |
172 |
|
[MG]A:307 |
1 |
1 |
98 |
f |
[MG]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.014 |
| 138 |
173 |
|
[MG]B:304 |
1 |
1 |
98 |
f |
[MG]B:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.014 |
| 139 |
174 |
|
A |
4 |
2 |
12223 |
◊ |
D |
x,y,z-1 |
1_554 |
2 |
2 |
11646 |
14.4 |
0.2 |
0.516 |
0 |
0 |
0 |
0.000 |
| 140 |
175 |
|
[PEG]B:317 |
1 |
1 |
256 |
f |
[SO4]B:316 |
x,y,z |
1_555 |
1 |
1 |
183 |
12.8 |
-1.8 |
0.338 |
0 |
0 |
0 |
0.009 |
| 141 |
176 |
|
[GOA]C:315 |
3 |
1 |
192 |
f |
[CL]C:302 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.9 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.003 |
| 142 |
177 |
|
F |
2 |
1 |
11774 |
◊ |
[URE]C:311 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
179 |
6.1 |
0.3 |
0.634 |
0 |
0 |
0 |
0.000 |
| 143 |
178 |
|
[URE]A:310 |
1 |
1 |
178 |
◊ |
C |
x-1,y,z-1 |
1_454 |
1 |
1 |
11882 |
5.2 |
0.1 |
0.600 |
0 |
0 |
0 |
0.000 |
| 144 |
179 |
|
[URE]E:310 |
1 |
1 |
179 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
11736 |
3.7 |
-0.1 |
0.414 |
0 |
0 |
0 |
0.000 |
| 145 |
180 |
|
E |
1 |
1 |
11609 |
◊ |
[PEG]B:317 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
256 |
3.0 |
-0.0 |
0.236 |
0 |
0 |
0 |
0.000 |
| 146 |
181 |
|
[EDO]A:314 |
1 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
11609 |
1.0 |
0.0 |
0.718 |
0 |
0 |
0 |
0.000 |
| 147 |
182 |
|
[URE]C:309 |
1 |
1 |
178 |
f |
[URE]C:308 |
x,y,z |
1_555 |
1 |
1 |
177 |
0.9 |
0.0 |
0.500 |
0 |
0 |
0 |
0.000 |
| 148 |
183 |
|
E |
1 |
1 |
11609 |
f |
[FMT]D:307 |
x,y,z-1 |
1_554 |
1 |
1 |
150 |
0.8 |
0.0 |
0.488 |
0 |
0 |
0 |
0.000 |
|