| ## |
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 |
|
E |
134 |
36 |
13016 |
◊ |
B |
x,y,z |
1_555 |
135 |
36 |
13030 |
1237.4 |
-2.5 |
0.812 |
14 |
9 |
0 |
0.540 |
2 |
|
G |
142 |
37 |
12778 |
◊ |
A |
x,y,z |
1_555 |
136 |
37 |
12784 |
1221.9 |
-4.0 |
0.805 |
13 |
8 |
0 |
0.540 |
3 |
|
H |
130 |
36 |
13027 |
◊ |
F |
x,y,z |
1_555 |
139 |
37 |
13058 |
1220.5 |
-3.4 |
0.779 |
15 |
10 |
0 |
0.540 |
4 |
|
D |
134 |
37 |
12868 |
◊ |
C |
x,y,z |
1_555 |
133 |
37 |
12755 |
1213.7 |
-2.8 |
0.829 |
11 |
7 |
0 |
0.540 |
| Average: |
1223.4 |
-3.2 |
0.806 |
13 |
9 |
0 |
0.540 |
| 2 |
5 |
|
H |
101 |
29 |
13027 |
◊ |
B |
-x,y,-z |
2_555 |
103 |
28 |
13030 |
825.9 |
-10.0 |
0.252 |
8 |
0 |
0 |
0.589 |
6 |
|
E |
96 |
27 |
13016 |
◊ |
F |
-x,y-1,-z |
2_545 |
102 |
29 |
13058 |
791.7 |
-9.0 |
0.273 |
9 |
0 |
0 |
0.589 |
7 |
|
D |
95 |
28 |
12868 |
◊ |
G |
-x-1/2,y-1/2,-z |
4_445 |
94 |
28 |
12778 |
776.3 |
-10.1 |
0.244 |
9 |
0 |
0 |
0.589 |
8 |
|
C |
97 |
27 |
12755 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
93 |
28 |
12784 |
773.9 |
-9.7 |
0.291 |
9 |
0 |
0 |
0.589 |
| Average: |
792.0 |
-9.7 |
0.265 |
9 |
0 |
0 |
0.589 |
| 3 |
9 |
|
E |
74 |
24 |
13016 |
◊ |
C |
x,y,z |
1_555 |
70 |
23 |
12755 |
640.4 |
0.0 |
0.833 |
11 |
0 |
0 |
0.000 |
10 |
|
H |
78 |
25 |
13027 |
◊ |
A |
x,y,z |
1_555 |
72 |
24 |
12784 |
625.0 |
-0.7 |
0.797 |
9 |
0 |
0 |
0.000 |
11 |
|
G |
75 |
25 |
12778 |
◊ |
F |
x,y,z |
1_555 |
71 |
23 |
13058 |
622.8 |
-0.4 |
0.817 |
9 |
0 |
0 |
0.000 |
12 |
|
D |
70 |
24 |
12868 |
◊ |
B |
x,y,z |
1_555 |
74 |
23 |
13030 |
622.0 |
-0.2 |
0.821 |
9 |
0 |
0 |
0.000 |
| Average: |
627.5 |
-0.3 |
0.817 |
10 |
0 |
0 |
0.000 |
| 4 |
13 |
|
[UYD]D:501 |
27 |
1 |
618 |
f |
D |
x,y,z |
1_555 |
45 |
15 |
12868 |
326.2 |
-0.7 |
0.558 |
4 |
0 |
0 |
0.248 |
14 |
|
[UYD]G:501 |
28 |
1 |
620 |
f |
G |
x,y,z |
1_555 |
43 |
15 |
12778 |
323.8 |
-0.2 |
0.616 |
5 |
0 |
0 |
0.248 |
15 |
|
[UYD]E:501 |
29 |
1 |
618 |
f |
E |
x,y,z |
1_555 |
44 |
15 |
13016 |
323.5 |
-0.6 |
0.565 |
4 |
0 |
0 |
0.248 |
16 |
|
[UYD]H:502 |
27 |
1 |
616 |
f |
H |
x,y,z |
1_555 |
45 |
14 |
13027 |
323.3 |
-0.1 |
0.616 |
6 |
0 |
0 |
0.248 |
17 |
|
[UYD]C:501 |
28 |
1 |
617 |
f |
C |
x,y,z |
1_555 |
44 |
14 |
12755 |
322.9 |
-0.7 |
0.591 |
3 |
0 |
0 |
0.248 |
18 |
|
[UYD]A:501 |
29 |
1 |
615 |
f |
A |
x,y,z |
1_555 |
44 |
16 |
12784 |
322.2 |
-1.0 |
0.553 |
6 |
0 |
0 |
0.248 |
19 |
|
[UYD]F:501 |
29 |
1 |
615 |
f |
F |
x,y,z |
1_555 |
43 |
14 |
13058 |
320.6 |
-0.6 |
0.568 |
6 |
0 |
0 |
0.248 |
20 |
|
[UYD]B:501 |
28 |
1 |
608 |
f |
B |
x,y,z |
1_555 |
42 |
14 |
13030 |
318.0 |
-0.5 |
0.586 |
4 |
0 |
0 |
0.248 |
| Average: |
322.6 |
-0.6 |
0.581 |
5 |
0 |
0 |
0.248 |
| 5 |
21 |
|
[EDO]F:502 |
4 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
18 |
10 |
13058 |
117.5 |
3.3 |
0.616 |
2 |
0 |
0 |
0.000 |
| 6 |
22 |
|
[EDO]A:502 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
12784 |
113.3 |
2.9 |
0.387 |
1 |
0 |
0 |
0.000 |
| 7 |
23 |
|
[EDO]B:508 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
13030 |
108.6 |
3.9 |
0.679 |
3 |
0 |
0 |
0.000 |
| 8 |
24 |
|
[DMS]B:510 |
4 |
1 |
208 |
◊ |
B |
x,y,z |
1_555 |
14 |
7 |
13030 |
105.6 |
2.2 |
0.551 |
0 |
0 |
0 |
0.000 |
| 9 |
25 |
|
[DMS]A:506 |
4 |
1 |
209 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
12784 |
103.2 |
3.7 |
0.569 |
0 |
0 |
0 |
0.000 |
| 10 |
26 |
|
[DMS]B:509 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
13030 |
101.7 |
1.5 |
0.425 |
1 |
0 |
0 |
0.000 |
| 11 |
27 |
|
[DMS]H:506 |
4 |
1 |
210 |
◊ |
H |
x,y,z |
1_555 |
14 |
7 |
13027 |
100.6 |
1.7 |
0.412 |
1 |
0 |
0 |
0.000 |
| 12 |
28 |
|
[DMS]D:506 |
4 |
1 |
210 |
◊ |
D |
x,y,z |
1_555 |
12 |
6 |
12868 |
100.0 |
2.9 |
0.563 |
0 |
0 |
0 |
0.000 |
29 |
|
[DMS]G:505 |
4 |
1 |
209 |
◊ |
G |
x,y,z |
1_555 |
12 |
6 |
12778 |
99.0 |
2.9 |
0.567 |
0 |
0 |
0 |
0.000 |
| Average: |
99.5 |
2.9 |
0.565 |
0 |
0 |
0 |
0.000 |
| 13 |
30 |
|
[DMS]C:506 |
4 |
1 |
209 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
12755 |
99.9 |
1.3 |
0.411 |
2 |
0 |
0 |
0.000 |
| 14 |
31 |
|
[DMS]F:507 |
4 |
1 |
210 |
◊ |
F |
x,y,z |
1_555 |
13 |
7 |
13058 |
99.8 |
1.5 |
0.416 |
0 |
0 |
0 |
0.000 |
32 |
|
[DMS]E:506 |
4 |
1 |
210 |
◊ |
E |
x,y,z |
1_555 |
13 |
7 |
13016 |
99.3 |
1.6 |
0.417 |
0 |
0 |
0 |
0.000 |
| Average: |
99.6 |
1.6 |
0.416 |
0 |
0 |
0 |
0.000 |
| 15 |
33 |
|
[EDO]F:503 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
14 |
7 |
13058 |
96.1 |
2.9 |
0.512 |
3 |
0 |
0 |
0.000 |
| 16 |
34 |
|
[EDO]C:505 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
14 |
7 |
12755 |
93.3 |
2.9 |
0.519 |
2 |
0 |
0 |
0.000 |
| 17 |
35 |
|
[DMS]B:512 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
13030 |
89.7 |
2.8 |
0.586 |
1 |
0 |
0 |
0.000 |
| 18 |
36 |
|
[EDO]B:502 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
13030 |
88.8 |
2.7 |
0.295 |
2 |
0 |
0 |
0.000 |
| 19 |
37 |
|
[EDO]B:505 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
15 |
5 |
13030 |
87.9 |
3.0 |
0.323 |
3 |
0 |
0 |
0.000 |
| 20 |
38 |
|
[EDO]D:503 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
12868 |
86.8 |
1.5 |
0.227 |
0 |
0 |
0 |
0.000 |
| 21 |
39 |
|
F |
10 |
4 |
13058 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
13030 |
86.3 |
0.7 |
0.776 |
2 |
1 |
0 |
0.000 |
40 |
|
H |
8 |
4 |
13027 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
13016 |
68.6 |
-0.6 |
0.483 |
0 |
0 |
0 |
0.000 |
| Average: |
77.4 |
0.1 |
0.630 |
1 |
1 |
0 |
0.000 |
| 22 |
41 |
|
[EDO]G:502 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
16 |
6 |
12778 |
86.2 |
1.4 |
0.220 |
1 |
0 |
0 |
0.000 |
| 23 |
42 |
|
[EDO]F:504 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
16 |
6 |
13058 |
86.0 |
1.2 |
0.221 |
1 |
0 |
0 |
0.000 |
43 |
|
[EDO]C:502 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
12755 |
84.7 |
1.9 |
0.276 |
1 |
0 |
0 |
0.000 |
44 |
|
[EDO]A:503 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
12784 |
80.7 |
1.2 |
0.726 |
1 |
0 |
0 |
0.000 |
| Average: |
83.8 |
1.4 |
0.408 |
1 |
0 |
0 |
0.000 |
| 24 |
45 |
|
[EDO]B:503 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13030 |
84.7 |
2.6 |
0.297 |
1 |
0 |
0 |
0.000 |
| 25 |
46 |
|
[DMS]E:507 |
4 |
1 |
209 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
13016 |
84.2 |
1.7 |
0.399 |
1 |
0 |
0 |
0.000 |
| 26 |
47 |
|
[DMS]B:511 |
4 |
1 |
210 |
◊ |
H |
-x,y,-z |
2_555 |
16 |
5 |
13027 |
82.3 |
3.0 |
0.523 |
0 |
0 |
0 |
0.000 |
| 27 |
48 |
|
[EDO]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
13030 |
82.1 |
1.6 |
0.776 |
1 |
0 |
0 |
0.000 |
| 28 |
49 |
|
[EDO]D:505 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
12868 |
80.1 |
2.0 |
0.836 |
2 |
0 |
0 |
0.000 |
| 29 |
50 |
|
[EDO]E:503 |
4 |
1 |
185 |
◊ |
F |
-x,y-1,-z |
2_545 |
15 |
6 |
13058 |
80.0 |
2.6 |
0.466 |
0 |
0 |
0 |
0.000 |
| 30 |
51 |
|
[DMS]D:507 |
4 |
1 |
209 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
12868 |
79.7 |
2.4 |
0.533 |
1 |
0 |
0 |
0.000 |
| 31 |
52 |
|
[EDO]E:505 |
4 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
13016 |
79.1 |
1.8 |
0.820 |
1 |
0 |
0 |
0.000 |
| 32 |
53 |
|
[EDO]H:503 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
14 |
7 |
13027 |
78.7 |
1.2 |
0.221 |
1 |
0 |
0 |
0.000 |
| 33 |
54 |
|
[EDO]F:506 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
11 |
3 |
13058 |
78.4 |
2.3 |
0.301 |
3 |
0 |
0 |
0.000 |
| 34 |
55 |
|
[DMS]B:511 |
4 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
13030 |
78.0 |
0.6 |
0.394 |
0 |
0 |
0 |
0.000 |
| 35 |
56 |
|
[EDO]H:505 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
12 |
3 |
13027 |
77.6 |
2.2 |
0.289 |
1 |
0 |
0 |
0.000 |
| 36 |
57 |
|
[DMS]F:508 |
4 |
1 |
209 |
f |
F |
x,y,z |
1_555 |
15 |
5 |
13058 |
77.2 |
2.3 |
0.539 |
2 |
0 |
0 |
0.000 |
| 37 |
58 |
|
[EDO]D:502 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
12755 |
76.6 |
2.1 |
0.287 |
2 |
0 |
0 |
0.000 |
| 38 |
59 |
|
[EDO]A:505 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
12784 |
75.7 |
1.5 |
0.817 |
1 |
0 |
0 |
0.000 |
| 39 |
60 |
|
[DMS]D:507 |
4 |
1 |
209 |
f |
G |
-x-1/2,y-1/2,-z |
4_445 |
14 |
5 |
12778 |
75.6 |
1.6 |
0.399 |
0 |
0 |
0 |
0.000 |
| 40 |
61 |
|
[EDO]G:504 |
4 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
10 |
3 |
12778 |
75.0 |
1.7 |
0.836 |
2 |
0 |
0 |
0.000 |
| 41 |
62 |
|
E |
15 |
5 |
13016 |
◊ |
[DMS]F:508 |
-x,y-1,-z |
2_545 |
4 |
1 |
209 |
74.6 |
1.5 |
0.399 |
0 |
0 |
0 |
0.000 |
| 42 |
63 |
|
[EDO]B:507 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
13030 |
74.5 |
2.3 |
0.296 |
1 |
0 |
0 |
0.000 |
| 43 |
64 |
|
[EDO]D:502 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
12868 |
73.4 |
2.0 |
0.860 |
1 |
0 |
0 |
0.000 |
| 44 |
65 |
|
[EDO]B:506 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
13030 |
73.4 |
1.8 |
0.310 |
0 |
0 |
0 |
0.000 |
| 45 |
66 |
|
[EDO]A:504 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
12784 |
72.2 |
2.0 |
0.354 |
0 |
0 |
0 |
0.000 |
67 |
|
[EDO]F:505 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
11 |
4 |
13058 |
71.5 |
1.8 |
0.305 |
0 |
0 |
0 |
0.000 |
| Average: |
71.9 |
1.9 |
0.330 |
0 |
0 |
0 |
0.000 |
| 46 |
68 |
|
[EDO]C:503 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
12755 |
72.2 |
1.8 |
0.357 |
0 |
0 |
0 |
0.000 |
69 |
|
[EDO]E:504 |
4 |
1 |
183 |
◊ |
E |
x,y,z |
1_555 |
11 |
4 |
13016 |
70.4 |
1.9 |
0.309 |
0 |
0 |
0 |
0.000 |
| Average: |
71.3 |
1.8 |
0.333 |
0 |
0 |
0 |
0.000 |
| 47 |
70 |
|
[EDO]B:503 |
4 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
9 |
4 |
13016 |
72.1 |
1.9 |
0.856 |
2 |
0 |
0 |
0.000 |
| 48 |
71 |
|
E |
9 |
2 |
13016 |
◊ |
F |
x,y-1,z |
1_545 |
7 |
4 |
13058 |
72.0 |
-0.7 |
0.375 |
1 |
0 |
0 |
0.000 |
| 49 |
72 |
|
[EDO]C:504 |
4 |
1 |
183 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
15 |
5 |
12784 |
71.6 |
2.4 |
0.489 |
0 |
0 |
0 |
0.000 |
| 50 |
73 |
|
[EDO]C:504 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
12755 |
69.2 |
1.7 |
0.288 |
1 |
0 |
0 |
0.000 |
| 51 |
74 |
|
[EDO]D:504 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
15 |
6 |
12868 |
68.9 |
1.2 |
0.214 |
0 |
0 |
0 |
0.000 |
| 52 |
75 |
|
[UYD]C:501 |
9 |
1 |
617 |
◊ |
[UYD]A:501 |
-x-1/2,y-1/2,-z-1 |
4_444 |
8 |
1 |
615 |
68.4 |
-1.5 |
0.389 |
0 |
0 |
0 |
0.065 |
76 |
|
[UYD]D:501 |
9 |
1 |
618 |
◊ |
[UYD]G:501 |
-x-1/2,y-1/2,-z |
4_445 |
9 |
1 |
620 |
66.0 |
-1.5 |
0.397 |
0 |
0 |
0 |
0.065 |
77 |
|
[UYD]H:502 |
9 |
1 |
616 |
◊ |
[UYD]B:501 |
-x,y,-z |
2_555 |
9 |
1 |
608 |
65.6 |
-1.5 |
0.388 |
0 |
0 |
0 |
0.065 |
78 |
|
[UYD]E:501 |
8 |
1 |
618 |
◊ |
[UYD]F:501 |
-x,y-1,-z |
2_545 |
9 |
1 |
615 |
63.8 |
-1.4 |
0.408 |
0 |
0 |
0 |
0.065 |
| Average: |
65.9 |
-1.5 |
0.396 |
0 |
0 |
0 |
0.065 |
| 53 |
79 |
|
[EDO]H:503 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
13058 |
67.3 |
2.4 |
0.318 |
1 |
0 |
0 |
0.000 |
| 54 |
80 |
|
[EDO]B:504 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
10 |
3 |
13016 |
66.8 |
2.2 |
0.910 |
2 |
0 |
0 |
0.000 |
| 55 |
81 |
|
[EDO]A:503 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
12778 |
66.4 |
2.5 |
0.325 |
1 |
0 |
0 |
0.000 |
82 |
|
[EDO]C:502 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
12868 |
63.4 |
2.2 |
0.319 |
1 |
0 |
0 |
0.000 |
83 |
|
[EDO]F:504 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
10 |
3 |
13027 |
61.9 |
2.1 |
0.884 |
1 |
0 |
0 |
0.000 |
| Average: |
63.9 |
2.3 |
0.509 |
1 |
0 |
0 |
0.000 |
| 56 |
84 |
|
[EDO]E:503 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
13016 |
66.4 |
1.9 |
0.915 |
4 |
0 |
0 |
0.000 |
| 57 |
85 |
|
[EDO]E:502 |
3 |
1 |
183 |
◊ |
F |
-x,y-1,-z |
2_545 |
12 |
4 |
13058 |
65.9 |
2.0 |
0.262 |
0 |
0 |
0 |
0.000 |
| 58 |
86 |
|
[EDO]G:502 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
12784 |
63.6 |
2.1 |
0.940 |
2 |
0 |
0 |
0.000 |
| 59 |
87 |
|
[EDO]G:503 |
3 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
13 |
5 |
12778 |
63.4 |
1.4 |
0.459 |
0 |
0 |
0 |
0.000 |
| 60 |
88 |
|
[EDO]H:504 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
13027 |
63.3 |
1.2 |
0.183 |
1 |
0 |
0 |
0.000 |
| 61 |
89 |
|
[EDO]D:503 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
12755 |
61.1 |
2.3 |
0.916 |
1 |
0 |
0 |
0.000 |
| 62 |
90 |
|
C |
7 |
6 |
12755 |
◊ |
G |
x,y-1,z |
1_545 |
7 |
4 |
12778 |
59.6 |
-0.8 |
0.419 |
0 |
0 |
0 |
0.000 |
| 63 |
91 |
|
[CL]E:508 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
13016 |
55.8 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.786 |
92 |
|
[CL]F:509 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
7 |
4 |
13058 |
54.9 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.786 |
93 |
|
[CL]H:507 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
13027 |
54.6 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.786 |
94 |
|
[CL]B:513 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
13030 |
53.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.786 |
95 |
|
[CL]A:507 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
12784 |
53.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.786 |
96 |
|
[CL]D:508 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
12868 |
53.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.786 |
97 |
|
[CL]G:506 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
9 |
5 |
12778 |
51.1 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.786 |
98 |
|
[CL]C:507 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
12755 |
50.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.786 |
| Average: |
53.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.786 |
| 64 |
99 |
|
C |
7 |
6 |
12755 |
◊ |
[EDO]A:504 |
-x-1/2,y-1/2,-z-1 |
4_444 |
4 |
1 |
186 |
49.1 |
0.8 |
0.625 |
1 |
0 |
0 |
0.000 |
100 |
|
E |
8 |
5 |
13016 |
◊ |
[EDO]F:505 |
-x,y-1,-z |
2_545 |
4 |
1 |
185 |
48.2 |
0.8 |
0.604 |
0 |
0 |
0 |
0.000 |
| Average: |
48.6 |
0.8 |
0.615 |
1 |
0 |
0 |
0.000 |
| 65 |
101 |
|
[EDO]B:506 |
4 |
1 |
183 |
◊ |
H |
-x,y,-z |
2_555 |
9 |
5 |
13027 |
49.0 |
0.8 |
0.636 |
0 |
0 |
0 |
0.000 |
| 66 |
102 |
|
[EDO]E:504 |
4 |
1 |
183 |
◊ |
F |
-x,y-1,-z |
2_545 |
8 |
5 |
13058 |
46.4 |
0.7 |
0.627 |
0 |
0 |
0 |
0.000 |
| 67 |
103 |
|
[EDO]H:504 |
4 |
1 |
184 |
◊ |
B |
-x,y,-z |
2_555 |
7 |
4 |
13030 |
43.5 |
0.5 |
0.622 |
0 |
0 |
0 |
0.000 |
| 68 |
104 |
|
H |
10 |
2 |
13027 |
◊ |
F |
-x,y,-z |
2_555 |
3 |
1 |
13058 |
42.1 |
-1.0 |
0.244 |
0 |
0 |
0 |
0.000 |
| 69 |
105 |
|
D |
7 |
5 |
12868 |
◊ |
[EDO]G:503 |
-x-1/2,y-1/2,-z |
4_445 |
4 |
1 |
184 |
41.3 |
0.6 |
0.645 |
0 |
0 |
0 |
0.000 |
| 70 |
106 |
|
[CL]G:506 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
12784 |
41.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.503 |
107 |
|
[CL]C:507 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
4 |
12868 |
41.1 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.503 |
108 |
|
[CL]B:513 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
6 |
4 |
13016 |
39.7 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.503 |
109 |
|
[CL]D:508 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
12755 |
39.1 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.503 |
110 |
|
[CL]E:508 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
13030 |
39.0 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.503 |
111 |
|
[CL]F:509 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
6 |
4 |
13027 |
39.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.503 |
112 |
|
[CL]H:507 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
13058 |
38.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.503 |
113 |
|
[CL]A:507 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
6 |
4 |
12778 |
36.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.503 |
| Average: |
39.3 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.503 |
| 71 |
114 |
|
[DMS]B:509 |
3 |
1 |
209 |
◊ |
E |
x,y,z |
1_555 |
5 |
1 |
13016 |
41.1 |
1.4 |
0.353 |
0 |
0 |
0 |
0.000 |
| 72 |
115 |
|
[EDO]H:504 |
4 |
1 |
184 |
f |
[UYD]H:502 |
x,y,z |
1_555 |
6 |
1 |
616 |
41.0 |
0.6 |
0.654 |
0 |
0 |
0 |
0.000 |
| 73 |
116 |
|
[EDO]D:504 |
4 |
1 |
184 |
◊ |
G |
-x-1/2,y-1/2,-z |
4_445 |
6 |
4 |
12778 |
41.0 |
0.7 |
0.577 |
0 |
0 |
0 |
0.000 |
| 74 |
117 |
|
[EDO]G:503 |
4 |
1 |
184 |
◊ |
[UYD]G:501 |
x,y,z |
1_555 |
6 |
1 |
620 |
40.8 |
0.5 |
0.664 |
0 |
0 |
0 |
0.000 |
| 75 |
118 |
|
[EDO]C:503 |
4 |
1 |
182 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
7 |
5 |
12784 |
40.5 |
0.6 |
0.599 |
0 |
0 |
0 |
0.000 |
| 76 |
119 |
|
[EDO]D:504 |
4 |
1 |
184 |
◊ |
[UYD]D:501 |
x,y,z |
1_555 |
5 |
1 |
618 |
38.0 |
0.5 |
0.662 |
0 |
0 |
0 |
0.000 |
| 77 |
120 |
|
[EDO]C:503 |
4 |
1 |
182 |
◊ |
[UYD]C:501 |
x,y,z |
1_555 |
5 |
1 |
617 |
37.9 |
0.2 |
0.655 |
0 |
0 |
0 |
0.000 |
| 78 |
121 |
|
D |
5 |
2 |
12868 |
◊ |
[UYD]G:501 |
-x-1/2,y-1/2,-z |
4_445 |
3 |
1 |
620 |
37.6 |
-0.6 |
0.449 |
0 |
0 |
0 |
0.052 |
122 |
|
[UYD]D:501 |
3 |
1 |
618 |
◊ |
G |
-x-1/2,y-1/2,-z |
4_445 |
5 |
2 |
12778 |
37.4 |
-0.6 |
0.455 |
0 |
0 |
0 |
0.052 |
123 |
|
[UYD]E:501 |
2 |
1 |
618 |
◊ |
F |
-x,y-1,-z |
2_545 |
5 |
2 |
13058 |
37.0 |
-0.6 |
0.383 |
0 |
0 |
0 |
0.052 |
124 |
|
[UYD]C:501 |
3 |
1 |
617 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
6 |
2 |
12784 |
36.7 |
-0.6 |
0.452 |
0 |
0 |
0 |
0.052 |
125 |
|
[UYD]H:502 |
3 |
1 |
616 |
◊ |
B |
-x,y,-z |
2_555 |
5 |
2 |
13030 |
36.0 |
-0.6 |
0.446 |
0 |
0 |
0 |
0.052 |
126 |
|
C |
6 |
2 |
12755 |
◊ |
[UYD]A:501 |
-x-1/2,y-1/2,-z-1 |
4_444 |
3 |
1 |
615 |
35.9 |
-0.6 |
0.457 |
0 |
0 |
0 |
0.052 |
127 |
|
[UYD]B:501 |
3 |
1 |
608 |
◊ |
H |
-x,y,-z |
2_555 |
5 |
2 |
13027 |
35.5 |
-0.6 |
0.462 |
0 |
0 |
0 |
0.052 |
128 |
|
E |
6 |
2 |
13016 |
◊ |
[UYD]F:501 |
-x,y-1,-z |
2_545 |
2 |
1 |
615 |
34.6 |
-0.6 |
0.408 |
0 |
0 |
0 |
0.052 |
| Average: |
36.4 |
-0.6 |
0.439 |
0 |
0 |
0 |
0.052 |
| 79 |
129 |
|
[EDO]F:505 |
4 |
1 |
185 |
◊ |
[UYD]F:501 |
x,y,z |
1_555 |
6 |
1 |
615 |
37.2 |
0.1 |
0.642 |
0 |
0 |
0 |
0.000 |
130 |
|
[EDO]A:504 |
4 |
1 |
186 |
◊ |
[UYD]A:501 |
x,y,z |
1_555 |
6 |
1 |
615 |
36.2 |
0.1 |
0.655 |
0 |
0 |
0 |
0.000 |
| Average: |
36.7 |
0.1 |
0.649 |
0 |
0 |
0 |
0.000 |
| 80 |
131 |
|
[EDO]E:504 |
4 |
1 |
183 |
◊ |
[UYD]E:501 |
x,y,z |
1_555 |
6 |
1 |
618 |
37.1 |
0.2 |
0.656 |
0 |
0 |
0 |
0.000 |
| 81 |
132 |
|
[EDO]E:502 |
3 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
13016 |
36.7 |
0.1 |
0.485 |
0 |
0 |
0 |
0.000 |
| 82 |
133 |
|
[EDO]B:506 |
4 |
1 |
183 |
f |
[UYD]B:501 |
x,y,z |
1_555 |
5 |
1 |
608 |
35.7 |
0.1 |
0.641 |
0 |
0 |
0 |
0.000 |
| 83 |
134 |
|
[EDO]C:505 |
2 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
5 |
1 |
12868 |
31.5 |
0.9 |
0.848 |
0 |
0 |
0 |
0.000 |
| 84 |
135 |
|
[DMS]C:506 |
2 |
1 |
209 |
◊ |
E |
x,y,z |
1_555 |
7 |
4 |
13016 |
29.8 |
1.3 |
0.762 |
0 |
0 |
0 |
0.000 |
| 85 |
136 |
|
[EDO]F:503 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
5 |
1 |
13027 |
28.5 |
0.9 |
0.832 |
0 |
0 |
0 |
0.000 |
| 86 |
137 |
|
[DMS]H:506 |
3 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
12784 |
26.2 |
1.0 |
0.385 |
0 |
0 |
0 |
0.000 |
| 87 |
138 |
|
[DMS]B:510 |
3 |
1 |
208 |
f |
D |
x,y,z |
1_555 |
6 |
4 |
12868 |
26.0 |
1.0 |
0.393 |
0 |
0 |
0 |
0.000 |
| 88 |
139 |
|
[DMS]E:506 |
3 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
5 |
5 |
12755 |
19.8 |
0.5 |
0.391 |
0 |
0 |
0 |
0.000 |
140 |
|
[DMS]F:507 |
2 |
1 |
210 |
f |
G |
x,y,z |
1_555 |
5 |
5 |
12778 |
18.6 |
0.5 |
0.573 |
0 |
0 |
0 |
0.000 |
| Average: |
19.2 |
0.5 |
0.482 |
0 |
0 |
0 |
0.000 |
| 89 |
141 |
|
[EDO]H:504 |
2 |
1 |
184 |
◊ |
[UYD]B:501 |
-x,y,-z |
2_555 |
2 |
1 |
608 |
17.6 |
0.5 |
0.831 |
1 |
0 |
0 |
0.000 |
| 90 |
142 |
|
[UYD]D:501 |
2 |
1 |
618 |
◊ |
[EDO]G:503 |
-x-1/2,y-1/2,-z |
4_445 |
2 |
1 |
184 |
15.6 |
0.2 |
0.779 |
0 |
0 |
0 |
0.000 |
| 91 |
143 |
|
[DMS]B:510 |
1 |
1 |
208 |
f |
[EDO]B:505 |
x,y,z |
1_555 |
2 |
1 |
185 |
12.7 |
0.8 |
0.707 |
0 |
0 |
0 |
0.000 |
| 92 |
144 |
|
[DMS]D:506 |
2 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
13030 |
12.3 |
-0.2 |
0.572 |
0 |
0 |
0 |
0.010 |
145 |
|
[DMS]G:505 |
2 |
1 |
209 |
f |
F |
x,y,z |
1_555 |
3 |
3 |
13058 |
10.3 |
-0.1 |
0.565 |
0 |
0 |
0 |
0.010 |
| Average: |
11.3 |
-0.2 |
0.568 |
0 |
0 |
0 |
0.010 |
| 93 |
146 |
|
[EDO]C:503 |
1 |
1 |
182 |
◊ |
[UYD]A:501 |
-x-1/2,y-1/2,-z-1 |
4_444 |
2 |
1 |
615 |
10.7 |
0.2 |
0.823 |
0 |
0 |
0 |
0.000 |
| 94 |
147 |
|
[EDO]E:504 |
1 |
1 |
183 |
◊ |
[UYD]F:501 |
-x,y-1,-z |
2_545 |
2 |
1 |
615 |
10.3 |
0.1 |
0.781 |
0 |
0 |
0 |
0.000 |
| 95 |
148 |
|
[EDO]D:504 |
2 |
1 |
184 |
◊ |
[UYD]G:501 |
-x-1/2,y-1/2,-z |
4_445 |
2 |
1 |
620 |
9.4 |
0.1 |
0.738 |
0 |
0 |
0 |
0.000 |
| 96 |
149 |
|
[EDO]D:504 |
2 |
1 |
184 |
f |
[EDO]G:503 |
-x-1/2,y-1/2,-z |
4_445 |
2 |
1 |
184 |
9.0 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 97 |
150 |
|
F |
5 |
4 |
13058 |
◊ |
F |
-x,y,-z |
2_555 |
5 |
4 |
13058 |
8.9 |
-0.2 |
0.556 |
0 |
0 |
0 |
0.000 |
| 98 |
151 |
|
[EDO]E:502 |
1 |
1 |
183 |
◊ |
[DMS]F:508 |
-x,y-1,-z |
2_545 |
1 |
1 |
209 |
8.8 |
0.2 |
0.500 |
0 |
0 |
0 |
0.000 |
| 99 |
152 |
|
[DMS]A:506 |
2 |
1 |
209 |
f |
H |
x,y,z |
1_555 |
3 |
3 |
13027 |
8.1 |
-0.2 |
0.559 |
0 |
0 |
0 |
0.008 |
| 100 |
153 |
|
[UYD]C:501 |
2 |
1 |
617 |
◊ |
[EDO]A:504 |
-x-1/2,y-1/2,-z-1 |
4_444 |
2 |
1 |
186 |
7.0 |
0.1 |
0.783 |
0 |
0 |
0 |
0.000 |
154 |
|
[UYD]E:501 |
1 |
1 |
618 |
◊ |
[EDO]F:505 |
-x,y-1,-z |
2_545 |
2 |
1 |
185 |
4.0 |
0.1 |
0.851 |
0 |
0 |
0 |
0.000 |
| Average: |
5.5 |
0.1 |
0.817 |
0 |
0 |
0 |
0.000 |
| 101 |
155 |
|
[EDO]H:505 |
1 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
2 |
1 |
13016 |
6.5 |
0.1 |
0.858 |
0 |
0 |
0 |
0.000 |
| 102 |
156 |
|
H |
1 |
1 |
13027 |
◊ |
H |
-x,y,-z-1 |
2_554 |
1 |
1 |
13027 |
6.3 |
-0.2 |
0.265 |
0 |
0 |
0 |
0.000 |
| 103 |
157 |
|
[EDO]B:502 |
1 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
2 |
2 |
12868 |
6.0 |
0.1 |
0.839 |
0 |
0 |
0 |
0.000 |
| 104 |
158 |
|
[EDO]B:506 |
1 |
1 |
183 |
◊ |
[UYD]H:502 |
-x,y,-z |
2_555 |
2 |
1 |
616 |
3.9 |
0.1 |
0.808 |
0 |
0 |
0 |
0.000 |
| 105 |
159 |
|
[EDO]H:504 |
1 |
1 |
184 |
◊ |
[EDO]B:506 |
-x,y,-z |
2_555 |
1 |
1 |
183 |
2.7 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 106 |
160 |
|
[EDO]E:504 |
1 |
1 |
183 |
f |
[EDO]F:505 |
-x,y-1,-z |
2_545 |
1 |
1 |
185 |
1.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 107 |
161 |
|
[EDO]C:503 |
1 |
1 |
182 |
f |
[EDO]A:504 |
-x-1/2,y-1/2,-z-1 |
4_444 |
1 |
1 |
186 |
1.1 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|