| ## |
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 |
286 |
76 |
23604 |
◊ |
C |
x,y,z |
1_555 |
285 |
73 |
23638 |
2800.0 |
-34.3 |
0.028 |
34 |
9 |
0 |
0.483 |
2 |
|
B |
274 |
77 |
22940 |
◊ |
A |
x,y,z |
1_555 |
279 |
75 |
23576 |
2789.4 |
-32.5 |
0.032 |
34 |
8 |
0 |
0.483 |
| Average: |
2794.7 |
-33.4 |
0.030 |
34 |
9 |
0 |
0.483 |
| 2 |
3 |
|
C |
158 |
42 |
23638 |
◊ |
A |
x,y,z |
1_555 |
158 |
41 |
23576 |
1585.6 |
-10.0 |
0.416 |
22 |
7 |
0 |
0.307 |
4 |
|
D |
152 |
40 |
23604 |
◊ |
B |
x,y,z |
1_555 |
153 |
41 |
22940 |
1559.3 |
-6.0 |
0.595 |
26 |
13 |
0 |
0.307 |
| Average: |
1572.5 |
-8.0 |
0.506 |
24 |
10 |
0 |
0.307 |
| 3 |
5 |
|
D |
77 |
24 |
23604 |
◊ |
C |
-x-1,y-1/2,-z-1/2 |
3_444 |
65 |
23 |
23638 |
650.7 |
3.5 |
0.907 |
16 |
7 |
0 |
0.000 |
| 4 |
6 |
|
A |
77 |
23 |
23576 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
61 |
19 |
22940 |
627.4 |
-2.2 |
0.615 |
10 |
6 |
0 |
0.000 |
| 5 |
7 |
|
[ATP]D:605 |
31 |
1 |
577 |
f |
D |
x,y,z |
1_555 |
61 |
31 |
23604 |
370.5 |
-2.0 |
0.563 |
13 |
0 |
0 |
0.166 |
8 |
|
[ATP]A:606 |
31 |
1 |
580 |
f |
A |
x,y,z |
1_555 |
58 |
32 |
23576 |
366.9 |
-1.3 |
0.592 |
13 |
0 |
0 |
0.166 |
9 |
|
[ATP]B:606 |
31 |
1 |
579 |
f |
B |
x,y,z |
1_555 |
61 |
31 |
22940 |
354.3 |
-0.2 |
0.636 |
12 |
0 |
0 |
0.166 |
| Average: |
363.9 |
-1.2 |
0.597 |
13 |
0 |
0 |
0.166 |
| 6 |
10 |
|
[FBP]C:601 |
20 |
1 |
479 |
f |
C |
x,y,z |
1_555 |
48 |
20 |
23638 |
332.4 |
-5.3 |
0.680 |
19 |
0 |
0 |
0.738 |
11 |
|
[FBP]A:601 |
20 |
1 |
476 |
f |
A |
x,y,z |
1_555 |
47 |
20 |
23576 |
328.9 |
-5.1 |
0.660 |
20 |
0 |
0 |
0.738 |
12 |
|
[FBP]D:601 |
20 |
1 |
476 |
f |
D |
x,y,z |
1_555 |
46 |
19 |
23604 |
327.9 |
-5.3 |
0.655 |
17 |
0 |
0 |
0.738 |
13 |
|
[FBP]B:601 |
20 |
1 |
475 |
f |
B |
x,y,z |
1_555 |
52 |
21 |
22940 |
321.6 |
-4.3 |
0.673 |
21 |
0 |
0 |
0.738 |
| Average: |
327.7 |
-5.0 |
0.667 |
19 |
0 |
0 |
0.738 |
| 7 |
14 |
|
C |
23 |
6 |
23638 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
24 |
10 |
23576 |
209.0 |
-0.4 |
0.607 |
3 |
0 |
0 |
0.007 |
| 8 |
15 |
|
[PGE]B:608 |
10 |
1 |
333 |
f |
B |
x,y,z |
1_555 |
32 |
11 |
22940 |
206.1 |
5.6 |
0.434 |
3 |
0 |
0 |
0.000 |
| 9 |
16 |
|
[PEG]A:615 |
7 |
1 |
268 |
f |
A |
x,y,z |
1_555 |
28 |
14 |
23576 |
173.7 |
4.6 |
0.516 |
3 |
0 |
0 |
0.000 |
| 10 |
17 |
|
[PG4]A:616 |
11 |
1 |
377 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
23576 |
136.9 |
2.4 |
0.323 |
1 |
0 |
0 |
0.000 |
| 11 |
18 |
|
[EDO]D:614 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
23 |
12 |
23604 |
124.5 |
3.7 |
0.482 |
3 |
0 |
0 |
0.000 |
| 12 |
19 |
|
[EDO]B:613 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
29 |
13 |
22940 |
124.0 |
3.6 |
0.492 |
3 |
0 |
0 |
0.000 |
| 13 |
20 |
|
[PG4]A:616 |
10 |
1 |
377 |
f |
C |
x,y,z |
1_555 |
16 |
4 |
23638 |
123.3 |
1.3 |
0.241 |
1 |
0 |
0 |
0.000 |
| 14 |
21 |
|
D |
12 |
4 |
23604 |
◊ |
B |
x-1,y,z |
1_455 |
17 |
6 |
22940 |
122.2 |
0.1 |
0.630 |
2 |
3 |
0 |
0.005 |
| 15 |
22 |
|
[OXL]C:604 |
6 |
1 |
200 |
◊ |
C |
x,y,z |
1_555 |
15 |
10 |
23638 |
110.3 |
1.8 |
0.466 |
6 |
0 |
0 |
0.046 |
23 |
|
[OXL]B:607 |
6 |
1 |
199 |
◊ |
B |
x,y,z |
1_555 |
19 |
12 |
22940 |
83.0 |
1.3 |
0.484 |
5 |
0 |
0 |
0.046 |
| Average: |
96.6 |
1.5 |
0.475 |
6 |
0 |
0 |
0.046 |
| 16 |
24 |
|
[EDO]B:617 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
8 |
22940 |
109.0 |
2.2 |
0.367 |
0 |
0 |
0 |
0.000 |
| 17 |
25 |
|
[EDO]D:609 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
25 |
10 |
23604 |
108.1 |
3.1 |
0.537 |
5 |
0 |
0 |
0.000 |
| 18 |
26 |
|
[EDO]A:609 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
24 |
9 |
23576 |
107.9 |
3.1 |
0.551 |
5 |
0 |
0 |
0.000 |
| 19 |
27 |
|
[EDO]C:610 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
10 |
23638 |
107.4 |
1.8 |
0.312 |
2 |
0 |
0 |
0.000 |
| 20 |
28 |
|
[EDO]B:612 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
22940 |
101.8 |
4.0 |
0.566 |
4 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[EDO]D:607 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
22 |
6 |
23604 |
100.5 |
3.1 |
0.457 |
1 |
0 |
0 |
0.000 |
| 22 |
30 |
|
[EDO]C:611 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
23638 |
100.5 |
3.8 |
0.534 |
2 |
0 |
0 |
0.000 |
| 23 |
31 |
|
[EDO]B:610 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
22940 |
100.3 |
3.6 |
0.502 |
0 |
0 |
0 |
0.000 |
| 24 |
32 |
|
[EDO]A:611 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
23576 |
99.8 |
3.8 |
0.568 |
1 |
0 |
0 |
0.000 |
| 25 |
33 |
|
[EDO]A:608 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
20 |
7 |
23576 |
98.4 |
2.7 |
0.480 |
1 |
0 |
0 |
0.000 |
| 26 |
34 |
|
[EDO]A:610 |
4 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
23576 |
97.9 |
3.1 |
0.523 |
1 |
0 |
0 |
0.000 |
| 27 |
35 |
|
[PEG]D:615 |
7 |
1 |
260 |
f |
D |
x,y,z |
1_555 |
15 |
5 |
23604 |
97.7 |
1.0 |
0.171 |
3 |
0 |
0 |
0.007 |
| 28 |
36 |
|
[EDO]C:607 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
23638 |
97.6 |
2.1 |
0.265 |
3 |
0 |
0 |
0.000 |
| 29 |
37 |
|
[EDO]B:614 |
4 |
1 |
180 |
◊ |
B |
x,y,z |
1_555 |
26 |
8 |
22940 |
97.4 |
2.3 |
0.264 |
0 |
0 |
0 |
0.000 |
| 30 |
38 |
|
[EDO]D:608 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
23604 |
96.9 |
2.7 |
0.494 |
4 |
0 |
0 |
0.000 |
| 31 |
39 |
|
[EDO]A:612 |
4 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
23576 |
91.4 |
2.8 |
0.545 |
0 |
0 |
0 |
0.000 |
| 32 |
40 |
|
[EDO]D:612 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
23604 |
89.0 |
2.7 |
0.302 |
3 |
0 |
0 |
0.000 |
| 33 |
41 |
|
[EDO]C:606 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
23638 |
88.7 |
3.3 |
0.561 |
2 |
0 |
0 |
0.000 |
| 34 |
42 |
|
[EDO]A:614 |
4 |
1 |
184 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
16 |
6 |
22940 |
88.7 |
2.3 |
0.447 |
0 |
0 |
0 |
0.000 |
| 35 |
43 |
|
[EDO]C:608 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
23638 |
87.8 |
3.0 |
0.538 |
0 |
0 |
0 |
0.000 |
| 36 |
44 |
|
[EDO]C:613 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
13 |
6 |
23638 |
87.4 |
1.9 |
0.233 |
0 |
0 |
0 |
0.000 |
| 37 |
45 |
|
[EDO]C:612 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
23638 |
84.4 |
2.6 |
0.295 |
4 |
0 |
0 |
0.000 |
| 38 |
46 |
|
[EDO]D:613 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
23604 |
84.3 |
2.1 |
0.284 |
5 |
0 |
0 |
0.002 |
| 39 |
47 |
|
[OXL]D:606 |
6 |
1 |
198 |
◊ |
D |
x,y,z |
1_555 |
18 |
12 |
23604 |
82.5 |
1.4 |
0.555 |
5 |
0 |
0 |
0.018 |
| 40 |
48 |
|
[EDO]B:609 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
22940 |
81.8 |
1.9 |
0.285 |
4 |
0 |
0 |
0.000 |
| 41 |
49 |
|
[OXL]A:607 |
6 |
1 |
199 |
◊ |
A |
x,y,z |
1_555 |
19 |
12 |
23576 |
81.7 |
1.3 |
0.532 |
6 |
0 |
0 |
0.031 |
| 42 |
50 |
|
[EDO]B:615 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
23576 |
81.1 |
1.2 |
0.164 |
0 |
0 |
0 |
0.000 |
| 43 |
51 |
|
[EDO]A:613 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
23576 |
80.8 |
1.3 |
0.675 |
4 |
0 |
0 |
0.011 |
| 44 |
52 |
|
[EDO]D:610 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
23604 |
79.3 |
2.2 |
0.300 |
2 |
0 |
0 |
0.000 |
| 45 |
53 |
|
[PEG]D:615 |
6 |
1 |
260 |
◊ |
C |
-x-1,y-1/2,-z-1/2 |
3_444 |
12 |
5 |
23638 |
79.2 |
2.5 |
0.342 |
0 |
0 |
0 |
0.000 |
| 46 |
54 |
|
[EDO]C:605 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
23604 |
79.1 |
1.1 |
0.184 |
0 |
0 |
0 |
0.000 |
| 47 |
55 |
|
[EDO]C:608 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
17 |
7 |
23604 |
77.1 |
1.7 |
0.834 |
1 |
0 |
0 |
0.000 |
| 48 |
56 |
|
[EDO]A:612 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
22940 |
77.1 |
2.0 |
0.292 |
0 |
0 |
0 |
0.000 |
| 49 |
57 |
|
[EDO]B:616 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
23604 |
73.0 |
1.1 |
0.169 |
0 |
0 |
0 |
0.000 |
| 50 |
58 |
|
[PGE]B:608 |
6 |
1 |
333 |
f |
[ATP]B:606 |
x,y,z |
1_555 |
9 |
1 |
579 |
70.4 |
2.2 |
0.256 |
0 |
0 |
0 |
0.000 |
| 51 |
59 |
|
[EDO]B:616 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
22940 |
66.8 |
1.3 |
0.252 |
2 |
0 |
0 |
0.000 |
| 52 |
60 |
|
[EDO]C:609 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
23638 |
65.1 |
1.2 |
0.714 |
1 |
0 |
0 |
0.000 |
| 53 |
61 |
|
[EDO]C:609 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
23604 |
61.4 |
1.0 |
0.480 |
0 |
0 |
0 |
0.000 |
| 54 |
62 |
|
[EDO]B:611 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
11 |
2 |
23604 |
59.0 |
1.1 |
0.690 |
0 |
0 |
0 |
0.000 |
| 55 |
63 |
|
[CL]D:616 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
23604 |
56.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.160 |
| 56 |
64 |
|
[EDO]D:611 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
23604 |
53.2 |
1.5 |
0.868 |
0 |
0 |
0 |
0.000 |
| 57 |
65 |
|
[MG]C:603 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
11 |
9 |
23638 |
52.2 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.482 |
66 |
|
[MG]D:604 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
11 |
9 |
23604 |
44.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.482 |
67 |
|
[MG]A:604 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
9 |
23576 |
44.0 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.482 |
68 |
|
[MG]B:603 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
10 |
22940 |
43.9 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.482 |
| Average: |
46.1 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.482 |
| 58 |
69 |
|
[EDO]D:608 |
3 |
1 |
186 |
f |
[ATP]D:605 |
x,y,z |
1_555 |
8 |
1 |
577 |
48.5 |
1.6 |
0.267 |
1 |
0 |
0 |
0.000 |
| 59 |
70 |
|
[EDO]B:611 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
22940 |
48.5 |
1.5 |
0.260 |
0 |
0 |
0 |
0.000 |
| 60 |
71 |
|
[MG]B:605 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
7 |
22940 |
47.8 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.204 |
72 |
|
[MG]A:605 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
23576 |
43.0 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.204 |
| Average: |
45.4 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.204 |
| 61 |
73 |
|
[EDO]A:610 |
3 |
1 |
188 |
f |
[ATP]A:606 |
x,y,z |
1_555 |
6 |
1 |
580 |
46.6 |
1.3 |
0.712 |
1 |
0 |
0 |
0.000 |
| 62 |
74 |
|
C |
4 |
1 |
23638 |
◊ |
B |
x-1,y,z |
1_455 |
6 |
1 |
22940 |
44.0 |
0.3 |
0.699 |
0 |
0 |
0 |
0.000 |
| 63 |
75 |
|
[EDO]A:614 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
23576 |
43.3 |
1.1 |
0.833 |
0 |
0 |
0 |
0.000 |
| 64 |
76 |
|
[MG]C:602 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
23638 |
41.2 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.310 |
77 |
|
[MG]D:603 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
23604 |
32.0 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.310 |
78 |
|
[MG]A:602 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
8 |
23576 |
29.6 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.310 |
79 |
|
[MG]B:602 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
7 |
22940 |
29.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.310 |
| Average: |
33.0 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.310 |
| 65 |
80 |
|
[PG4]A:616 |
4 |
1 |
377 |
◊ |
[EDO]C:613 |
x,y,z |
1_555 |
3 |
1 |
186 |
41.0 |
2.0 |
0.512 |
0 |
0 |
0 |
0.000 |
| 66 |
81 |
|
[PEG]D:615 |
4 |
1 |
260 |
◊ |
[EDO]D:611 |
x,y,z |
1_555 |
3 |
1 |
184 |
39.5 |
1.6 |
0.326 |
1 |
0 |
0 |
0.000 |
| 67 |
82 |
|
[EDO]A:611 |
3 |
1 |
185 |
f |
[EDO]A:608 |
x,y,z |
1_555 |
4 |
1 |
186 |
38.9 |
1.9 |
1.000 |
0 |
0 |
0 |
0.000 |
| 68 |
83 |
|
[EDO]B:617 |
3 |
1 |
185 |
f |
[FBP]B:601 |
x,y,z |
1_555 |
4 |
1 |
475 |
38.7 |
-0.4 |
0.667 |
1 |
0 |
0 |
0.023 |
| 69 |
84 |
|
[EDO]C:607 |
3 |
1 |
187 |
f |
[EDO]C:606 |
x,y,z |
1_555 |
4 |
1 |
183 |
37.8 |
2.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 70 |
85 |
|
C |
4 |
2 |
23638 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
22940 |
36.4 |
-0.1 |
0.594 |
0 |
0 |
0 |
0.000 |
86 |
|
D |
3 |
2 |
23604 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
23576 |
17.0 |
1.1 |
0.920 |
0 |
0 |
0 |
0.000 |
| Average: |
26.7 |
0.5 |
0.757 |
0 |
0 |
0 |
0.000 |
| 71 |
87 |
|
[MG]A:603 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
23576 |
35.4 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.095 |
88 |
|
[MG]D:602 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
23604 |
34.4 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.095 |
89 |
|
[MG]B:604 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
7 |
22940 |
34.4 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.095 |
| Average: |
34.7 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.095 |
| 72 |
90 |
|
[EDO]D:611 |
3 |
1 |
184 |
f |
C |
-x-1,y-1/2,-z-1/2 |
3_444 |
5 |
2 |
23638 |
35.4 |
1.0 |
0.761 |
0 |
0 |
0 |
0.000 |
| 73 |
91 |
|
[OXL]D:606 |
5 |
1 |
198 |
◊ |
[ATP]D:605 |
x,y,z |
1_555 |
4 |
1 |
577 |
34.7 |
0.6 |
0.353 |
0 |
0 |
0 |
0.000 |
| 74 |
92 |
|
[OXL]A:607 |
5 |
1 |
199 |
◊ |
[ATP]A:606 |
x,y,z |
1_555 |
4 |
1 |
580 |
34.4 |
0.9 |
0.362 |
0 |
0 |
0 |
0.000 |
| 75 |
93 |
|
[OXL]B:607 |
5 |
1 |
199 |
◊ |
[ATP]B:606 |
x,y,z |
1_555 |
4 |
1 |
579 |
33.0 |
1.1 |
0.357 |
0 |
0 |
0 |
0.000 |
| 76 |
94 |
|
[EDO]C:605 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
23638 |
33.0 |
0.9 |
0.839 |
1 |
0 |
0 |
0.000 |
| 77 |
95 |
|
[OXL]C:604 |
4 |
1 |
200 |
◊ |
[MG]C:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.0 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.185 |
96 |
|
[OXL]B:607 |
4 |
1 |
199 |
◊ |
[MG]B:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.1 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.185 |
| Average: |
28.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.185 |
| 78 |
97 |
|
[EDO]D:607 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
22940 |
31.9 |
1.4 |
0.977 |
1 |
0 |
0 |
0.000 |
| 79 |
98 |
|
[EDO]B:615 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
22940 |
31.7 |
0.8 |
0.849 |
1 |
0 |
0 |
0.000 |
| 80 |
99 |
|
[EDO]C:612 |
2 |
1 |
185 |
f |
[EDO]C:611 |
x,y,z |
1_555 |
3 |
1 |
186 |
31.5 |
1.7 |
0.707 |
0 |
0 |
0 |
0.000 |
| 81 |
100 |
|
[EDO]B:616 |
3 |
1 |
187 |
◊ |
[EDO]B:614 |
x,y,z |
1_555 |
2 |
1 |
180 |
31.4 |
1.8 |
0.707 |
0 |
0 |
0 |
0.000 |
| 82 |
101 |
|
[ATP]D:605 |
4 |
1 |
577 |
f |
[MG]D:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.9 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.130 |
102 |
|
[ATP]A:606 |
4 |
1 |
580 |
f |
[MG]A:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.7 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.130 |
103 |
|
[ATP]B:606 |
5 |
1 |
579 |
f |
[MG]B:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.5 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.130 |
| Average: |
30.7 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.130 |
| 83 |
104 |
|
A |
5 |
4 |
23576 |
x |
A |
x-1/2,-y+1/2,-z |
4_455 |
6 |
4 |
23576 |
30.8 |
-0.2 |
0.580 |
0 |
0 |
0 |
0.000 |
| 84 |
105 |
|
[CL]D:616 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
23638 |
28.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.032 |
| 85 |
106 |
|
[OXL]D:606 |
4 |
1 |
198 |
◊ |
[MG]D:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.063 |
107 |
|
[OXL]A:607 |
4 |
1 |
199 |
◊ |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.063 |
| Average: |
23.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.063 |
| 86 |
108 |
|
[EDO]B:614 |
2 |
1 |
180 |
f |
D |
x,y,z |
1_555 |
3 |
2 |
23604 |
24.3 |
0.5 |
0.321 |
0 |
0 |
0 |
0.000 |
| 87 |
109 |
|
[ATP]D:605 |
3 |
1 |
577 |
f |
[MG]D:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.045 |
110 |
|
[ATP]A:606 |
3 |
1 |
580 |
f |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.045 |
111 |
|
[ATP]B:606 |
3 |
1 |
579 |
f |
[MG]B:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
21.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.045 |
| Average: |
22.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.045 |
| 88 |
112 |
|
[ATP]D:605 |
1 |
1 |
577 |
f |
[MG]D:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
21.0 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
113 |
|
[ATP]B:606 |
1 |
1 |
579 |
f |
[MG]B:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.051 |
114 |
|
[ATP]A:606 |
1 |
1 |
580 |
f |
[MG]A:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
| Average: |
20.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
| 89 |
115 |
|
[ATP]A:606 |
5 |
1 |
580 |
f |
[MG]A:605 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.037 |
116 |
|
[ATP]B:606 |
3 |
1 |
579 |
f |
[MG]B:605 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| Average: |
14.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.037 |
| 90 |
117 |
|
[OXL]A:607 |
6 |
1 |
199 |
◊ |
[MG]A:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.028 |
| 91 |
118 |
|
[OXL]B:607 |
5 |
1 |
199 |
◊ |
[MG]B:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.031 |
119 |
|
[OXL]D:606 |
5 |
1 |
198 |
◊ |
[MG]D:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.031 |
| Average: |
15.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.031 |
| 92 |
120 |
|
[MG]A:605 |
1 |
1 |
98 |
f |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.044 |
| 93 |
121 |
|
[EDO]C:613 |
1 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
23576 |
7.7 |
0.3 |
0.911 |
0 |
0 |
0 |
0.000 |
| 94 |
122 |
|
[MG]B:605 |
1 |
1 |
98 |
f |
[MG]B:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.041 |
| 95 |
123 |
|
[OXL]C:604 |
1 |
1 |
200 |
◊ |
[MG]C:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
4.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.020 |
124 |
|
[OXL]B:607 |
1 |
1 |
199 |
◊ |
[MG]B:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
1.4 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.020 |
| Average: |
2.9 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.020 |
| 96 |
125 |
|
[ATP]D:605 |
2 |
1 |
577 |
◊ |
C |
-x-1,y-1/2,-z-1/2 |
3_444 |
1 |
1 |
23638 |
3.2 |
0.0 |
0.415 |
0 |
0 |
0 |
0.000 |
| 97 |
126 |
|
[MG]B:604 |
1 |
1 |
98 |
f |
[MG]B:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.9 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.016 |
| 98 |
127 |
|
[OXL]A:607 |
1 |
1 |
199 |
◊ |
[MG]A:605 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
| 99 |
128 |
|
[MG]A:603 |
1 |
1 |
98 |
f |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.012 |
| 100 |
129 |
|
[MG]D:603 |
1 |
1 |
98 |
f |
[MG]D:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.009 |
| 101 |
130 |
|
[OXL]D:606 |
1 |
1 |
198 |
◊ |
[MG]D:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.006 |
| 102 |
131 |
|
[OXL]A:607 |
1 |
1 |
199 |
◊ |
[MG]A:604 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.004 |
| 103 |
132 |
|
[OXL]B:607 |
1 |
1 |
199 |
◊ |
[MG]B:605 |
x,y,z |
1_555 |
1 |
1 |
98 |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.003 |
| 104 |
133 |
|
[MG]A:604 |
1 |
1 |
98 |
f |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.003 |
| 105 |
134 |
|
[MG]D:604 |
1 |
1 |
98 |
f |
[MG]D:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.003 |
| 106 |
135 |
|
[MG]B:603 |
1 |
1 |
98 |
f |
[MG]B:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.3 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
|