| ## |
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 |
|
H |
80 |
16 |
2843 |
◊ |
G |
x,y,z |
1_555 |
79 |
16 |
2984 |
634.2 |
-1.0 |
0.348 |
2 |
0 |
0 |
0.000 |
2 |
|
L |
76 |
16 |
2810 |
◊ |
K |
x,y,z |
1_555 |
76 |
15 |
2978 |
622.9 |
-1.9 |
0.357 |
0 |
0 |
0 |
0.000 |
3 |
|
F |
75 |
15 |
2920 |
◊ |
E |
x,y,z |
1_555 |
73 |
16 |
2737 |
597.5 |
-2.8 |
0.281 |
0 |
0 |
0 |
0.000 |
4 |
|
B |
72 |
15 |
3018 |
◊ |
A |
x,y,z |
1_555 |
71 |
15 |
2698 |
562.6 |
-2.0 |
0.403 |
2 |
0 |
0 |
0.000 |
5 |
|
D |
62 |
15 |
2420 |
◊ |
C |
x,y,z |
1_555 |
70 |
15 |
2916 |
528.0 |
-5.3 |
0.314 |
1 |
0 |
0 |
0.000 |
6 |
|
J |
61 |
16 |
2396 |
◊ |
I |
x,y,z |
1_555 |
64 |
16 |
2690 |
489.4 |
-6.9 |
0.222 |
1 |
0 |
0 |
0.000 |
| Average: |
572.4 |
-3.3 |
0.321 |
1 |
0 |
0 |
0.000 |
| 2 |
7 |
|
[DMU]H:509 |
29 |
1 |
735 |
f |
H |
x,y,z |
1_555 |
38 |
7 |
2843 |
282.7 |
-3.0 |
0.304 |
1 |
0 |
0 |
0.056 |
| 3 |
8 |
|
L |
25 |
9 |
2810 |
◊ |
I |
-x,-y-1,z |
4_545 |
33 |
8 |
2690 |
278.3 |
2.4 |
0.619 |
0 |
0 |
0 |
0.000 |
| 4 |
9 |
|
[DMU]I:510 |
19 |
1 |
565 |
f |
I |
x,y,z |
1_555 |
30 |
8 |
2690 |
252.3 |
-3.3 |
0.435 |
3 |
0 |
0 |
0.081 |
| 5 |
10 |
|
C |
24 |
6 |
2916 |
◊ |
B |
x,y,z |
1_555 |
25 |
7 |
3018 |
225.7 |
1.9 |
0.665 |
1 |
0 |
0 |
0.000 |
| 6 |
11 |
|
E |
25 |
6 |
2737 |
◊ |
D |
x,y,z |
1_555 |
26 |
7 |
2420 |
218.8 |
2.0 |
0.689 |
0 |
0 |
0 |
0.000 |
| 7 |
12 |
|
[DMU]B:502 |
19 |
1 |
572 |
◊ |
B |
x,y,z |
1_555 |
30 |
7 |
3018 |
218.0 |
-0.0 |
0.632 |
0 |
0 |
0 |
0.000 |
| 8 |
13 |
|
I |
18 |
6 |
2690 |
◊ |
D |
x,y,z |
1_555 |
18 |
6 |
2420 |
209.8 |
6.0 |
0.941 |
7 |
16 |
0 |
0.000 |
14 |
|
H |
18 |
6 |
2843 |
◊ |
E |
x-y,x,z-1/3 |
6_554 |
20 |
6 |
2737 |
206.3 |
5.8 |
0.893 |
8 |
15 |
0 |
0.000 |
15 |
|
G |
18 |
6 |
2984 |
◊ |
F |
x-y,x,z-1/3 |
6_554 |
18 |
6 |
2920 |
205.8 |
6.6 |
0.914 |
10 |
14 |
0 |
0.000 |
16 |
|
K |
18 |
6 |
2978 |
◊ |
B |
-y,x-y-1,z-2/3 |
2_544 |
19 |
6 |
3018 |
203.2 |
6.4 |
0.940 |
8 |
15 |
0 |
0.000 |
17 |
|
J |
18 |
6 |
2396 |
◊ |
C |
x,y,z |
1_555 |
18 |
6 |
2916 |
201.6 |
6.3 |
0.956 |
8 |
14 |
0 |
0.000 |
| Average: |
205.3 |
6.2 |
0.929 |
8 |
15 |
0 |
0.000 |
| 9 |
18 |
|
[DMU]A:501 |
16 |
1 |
595 |
◊ |
H |
x,y,z |
1_555 |
29 |
7 |
2843 |
205.4 |
-1.0 |
0.456 |
1 |
0 |
0 |
0.000 |
| 10 |
19 |
|
L |
18 |
6 |
2810 |
◊ |
A |
-y,x-y-1,z-2/3 |
2_544 |
19 |
6 |
2698 |
191.9 |
5.5 |
0.899 |
7 |
14 |
0 |
0.000 |
| 11 |
20 |
|
[DMU]J:511 |
16 |
1 |
476 |
f |
J |
x,y,z |
1_555 |
23 |
5 |
2396 |
168.9 |
-5.2 |
0.301 |
1 |
0 |
0 |
0.083 |
| 12 |
21 |
|
[DMU]B:503 |
15 |
1 |
447 |
f |
C |
x,y,z |
1_555 |
23 |
6 |
2916 |
161.5 |
-3.2 |
0.220 |
1 |
0 |
0 |
0.083 |
| 13 |
22 |
|
[DMU]A:501 |
17 |
1 |
595 |
f |
A |
x,y,z |
1_555 |
24 |
5 |
2698 |
160.5 |
-4.3 |
0.243 |
2 |
0 |
0 |
0.066 |
| 14 |
23 |
|
[DMU]L:516 |
10 |
1 |
377 |
◊ |
L |
x,y,z |
1_555 |
23 |
7 |
2810 |
159.7 |
-0.9 |
0.616 |
0 |
0 |
0 |
0.000 |
| 15 |
24 |
|
L |
19 |
5 |
2810 |
◊ |
B |
-y,x-y-1,z-2/3 |
2_544 |
19 |
5 |
3018 |
159.3 |
-2.6 |
0.238 |
0 |
0 |
0 |
0.000 |
25 |
|
G |
19 |
5 |
2984 |
◊ |
E |
x-y,x,z-1/3 |
6_554 |
19 |
5 |
2737 |
151.1 |
-2.5 |
0.220 |
0 |
0 |
0 |
0.000 |
26 |
|
I |
19 |
5 |
2690 |
◊ |
C |
x,y,z |
1_555 |
19 |
5 |
2916 |
150.2 |
-2.4 |
0.249 |
0 |
0 |
0 |
0.000 |
27 |
|
J |
19 |
5 |
2396 |
◊ |
D |
x,y,z |
1_555 |
19 |
5 |
2420 |
149.6 |
-2.5 |
0.367 |
0 |
0 |
0 |
0.000 |
28 |
|
K |
18 |
4 |
2978 |
◊ |
A |
-y,x-y-1,z-2/3 |
2_544 |
17 |
4 |
2698 |
143.0 |
-2.5 |
0.235 |
0 |
0 |
0 |
0.000 |
29 |
|
H |
19 |
5 |
2843 |
◊ |
F |
x-y,x,z-1/3 |
6_554 |
20 |
5 |
2920 |
142.9 |
-2.3 |
0.224 |
0 |
0 |
0 |
0.000 |
| Average: |
149.3 |
-2.5 |
0.256 |
0 |
0 |
0 |
0.000 |
| 16 |
30 |
|
[DMU]G:508 |
9 |
1 |
350 |
◊ |
G |
x,y,z |
1_555 |
20 |
6 |
2984 |
157.7 |
1.4 |
0.697 |
0 |
0 |
0 |
0.000 |
| 17 |
31 |
|
C |
22 |
4 |
2916 |
◊ |
A |
x,y,z |
1_555 |
19 |
5 |
2698 |
157.1 |
3.1 |
0.734 |
1 |
0 |
0 |
0.000 |
32 |
|
D |
4 |
3 |
2420 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
3018 |
39.5 |
-0.1 |
0.565 |
0 |
0 |
0 |
0.000 |
| Average: |
98.3 |
1.5 |
0.650 |
1 |
0 |
0 |
0.000 |
| 18 |
33 |
|
[DMU]K:512 |
10 |
1 |
374 |
◊ |
K |
x,y,z |
1_555 |
19 |
5 |
2978 |
151.0 |
-0.1 |
0.718 |
0 |
0 |
0 |
0.000 |
| 19 |
34 |
|
G |
19 |
3 |
2984 |
◊ |
F |
x,y,z |
1_555 |
13 |
5 |
2920 |
149.8 |
3.7 |
0.680 |
0 |
0 |
0 |
0.000 |
| 20 |
35 |
|
H |
14 |
5 |
2843 |
◊ |
A |
x,y,z-1 |
1_554 |
13 |
5 |
2698 |
148.2 |
-0.8 |
0.411 |
2 |
0 |
0 |
0.000 |
| 21 |
36 |
|
[DMU]J:513 |
14 |
1 |
419 |
f |
K |
x,y,z |
1_555 |
22 |
6 |
2978 |
146.7 |
-3.5 |
0.326 |
0 |
0 |
0 |
0.036 |
| 22 |
37 |
|
E |
18 |
5 |
2737 |
◊ |
B |
x,y,z |
1_555 |
12 |
1 |
3018 |
143.5 |
4.8 |
0.775 |
0 |
0 |
0 |
0.000 |
| 23 |
38 |
|
H |
13 |
1 |
2843 |
◊ |
F |
x,y,z |
1_555 |
21 |
5 |
2920 |
143.2 |
5.3 |
0.790 |
0 |
0 |
0 |
0.000 |
| 24 |
39 |
|
[DMU]H:509 |
11 |
1 |
735 |
◊ |
A |
x,y,z |
1_555 |
19 |
5 |
2698 |
142.2 |
-1.9 |
0.383 |
0 |
0 |
0 |
0.000 |
| 25 |
40 |
|
[DMU]I:510 |
14 |
1 |
565 |
◊ |
L |
-x,-y-1,z |
4_545 |
21 |
5 |
2810 |
137.3 |
-2.1 |
0.360 |
0 |
0 |
0 |
0.000 |
| 26 |
41 |
|
F |
12 |
1 |
2920 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
2698 |
128.2 |
3.2 |
0.578 |
0 |
0 |
0 |
0.000 |
| 27 |
42 |
|
[DMU]J:515 |
7 |
1 |
292 |
f |
K |
x,y,z |
1_555 |
18 |
4 |
2978 |
126.2 |
-1.1 |
0.695 |
0 |
0 |
0 |
0.012 |
| 28 |
43 |
|
[DMU]B:503 |
13 |
1 |
447 |
◊ |
[DMU]B:502 |
x,y,z |
1_555 |
16 |
1 |
572 |
126.0 |
0.4 |
0.574 |
2 |
0 |
0 |
0.000 |
| 29 |
44 |
|
H |
19 |
7 |
2843 |
◊ |
C |
x,y,z |
1_555 |
11 |
1 |
2916 |
123.7 |
3.4 |
0.622 |
0 |
0 |
0 |
0.000 |
| 30 |
45 |
|
[DMU]B:503 |
11 |
1 |
447 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
3018 |
116.6 |
1.4 |
0.478 |
1 |
0 |
0 |
0.000 |
| 31 |
46 |
|
H |
15 |
5 |
2843 |
◊ |
A |
x,y,z |
1_555 |
18 |
5 |
2698 |
114.4 |
-1.6 |
0.304 |
0 |
0 |
0 |
0.000 |
| 32 |
47 |
|
K |
15 |
4 |
2978 |
◊ |
B |
-y,x-y-1,z+1/3 |
2_545 |
14 |
2 |
3018 |
105.2 |
0.5 |
0.565 |
0 |
0 |
0 |
0.000 |
48 |
|
J |
16 |
4 |
2396 |
◊ |
C |
x,y,z-1 |
1_554 |
11 |
2 |
2916 |
94.6 |
-0.0 |
0.557 |
0 |
0 |
0 |
0.000 |
49 |
|
G |
11 |
2 |
2984 |
◊ |
F |
x-y,x,z+2/3 |
6_555 |
15 |
4 |
2920 |
94.0 |
-0.5 |
0.395 |
0 |
0 |
0 |
0.000 |
| Average: |
97.9 |
-0.0 |
0.505 |
0 |
0 |
0 |
0.000 |
| 33 |
50 |
|
K |
10 |
2 |
2978 |
◊ |
I |
x,y,z |
1_555 |
15 |
6 |
2690 |
104.0 |
-0.1 |
0.402 |
0 |
0 |
0 |
0.000 |
| 34 |
51 |
|
[DMU]H:509 |
11 |
1 |
735 |
◊ |
E |
x-y,x,z-1/3 |
6_554 |
12 |
3 |
2737 |
103.5 |
0.2 |
0.550 |
0 |
0 |
0 |
0.000 |
| 35 |
52 |
|
[DMU]D:506 |
7 |
1 |
296 |
◊ |
D |
x,y,z |
1_555 |
16 |
5 |
2420 |
102.9 |
-0.7 |
0.521 |
0 |
0 |
0 |
0.000 |
| 36 |
53 |
|
[DMU]F:507 |
6 |
1 |
269 |
◊ |
F |
x,y,z |
1_555 |
15 |
4 |
2920 |
101.0 |
-0.2 |
0.417 |
0 |
0 |
0 |
0.000 |
| 37 |
54 |
|
[DMU]J:513 |
8 |
1 |
419 |
◊ |
[DMU]J:511 |
x,y,z |
1_555 |
11 |
1 |
476 |
96.5 |
1.6 |
0.737 |
0 |
0 |
0 |
0.000 |
| 38 |
55 |
|
[DMU]B:505 |
8 |
1 |
343 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
2420 |
93.1 |
-1.4 |
0.430 |
0 |
0 |
0 |
0.021 |
| 39 |
56 |
|
[DMU]B:502 |
9 |
1 |
572 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
2698 |
90.6 |
-1.6 |
0.443 |
0 |
0 |
0 |
0.020 |
| 40 |
57 |
|
[DMU]B:505 |
7 |
1 |
343 |
◊ |
E |
x,y,z |
1_555 |
11 |
3 |
2737 |
89.7 |
-1.3 |
0.344 |
0 |
0 |
0 |
0.000 |
| 41 |
58 |
|
[DMU]D:504 |
7 |
1 |
291 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
2420 |
89.1 |
-2.4 |
0.478 |
0 |
0 |
0 |
0.037 |
| 42 |
59 |
|
[DMU]D:506 |
7 |
1 |
296 |
f |
E |
x,y,z |
1_555 |
15 |
4 |
2737 |
88.5 |
-2.1 |
0.400 |
0 |
0 |
0 |
0.064 |
| 43 |
60 |
|
K |
12 |
1 |
2978 |
◊ |
J |
x,y,z |
1_555 |
9 |
3 |
2396 |
86.8 |
3.5 |
0.929 |
0 |
0 |
0 |
0.000 |
| 44 |
61 |
|
K |
8 |
3 |
2978 |
◊ |
I |
x,y,z-1 |
1_554 |
9 |
3 |
2690 |
79.8 |
-0.4 |
0.418 |
2 |
0 |
0 |
0.000 |
62 |
|
L |
9 |
3 |
2810 |
◊ |
J |
x,y,z-1 |
1_554 |
6 |
3 |
2396 |
66.2 |
-0.4 |
0.479 |
2 |
0 |
0 |
0.000 |
| Average: |
73.0 |
-0.4 |
0.448 |
2 |
0 |
0 |
0.000 |
| 45 |
63 |
|
G |
10 |
3 |
2984 |
◊ |
E |
x,y,z-1 |
1_554 |
9 |
3 |
2737 |
79.1 |
-0.3 |
0.441 |
2 |
0 |
0 |
0.000 |
| 46 |
64 |
|
[DMU]G:508 |
6 |
1 |
350 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
2843 |
76.2 |
-1.2 |
0.416 |
0 |
0 |
0 |
0.019 |
| 47 |
65 |
|
H |
9 |
3 |
2843 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
2 |
2920 |
74.6 |
-0.5 |
0.373 |
2 |
0 |
0 |
0.000 |
| 48 |
66 |
|
G |
8 |
1 |
2984 |
◊ |
E |
x,y,z |
1_555 |
7 |
1 |
2737 |
73.8 |
3.9 |
0.897 |
0 |
0 |
0 |
0.000 |
| 49 |
67 |
|
[ACE]L:0 |
3 |
1 |
171 |
cf |
L |
x,y,z |
1_555 |
5 |
4 |
2810 |
71.8 |
-0.3 |
0.694 |
3 |
0 |
0 |
0.049 |
| 50 |
68 |
|
[ACE]E:0 |
3 |
1 |
171 |
cf |
E |
x,y,z |
1_555 |
6 |
4 |
2737 |
70.8 |
-0.3 |
0.697 |
2 |
0 |
0 |
0.196 |
69 |
|
[ACE]G:0 |
3 |
1 |
171 |
cf |
G |
x,y,z |
1_555 |
6 |
4 |
2984 |
59.5 |
-0.3 |
0.663 |
2 |
0 |
0 |
0.196 |
70 |
|
[ACE]D:0 |
3 |
1 |
171 |
cf |
D |
x,y,z |
1_555 |
5 |
3 |
2420 |
58.8 |
-0.2 |
0.737 |
2 |
0 |
0 |
0.196 |
| Average: |
63.0 |
-0.3 |
0.699 |
2 |
0 |
0 |
0.196 |
| 51 |
71 |
|
[ACE]I:0 |
3 |
1 |
171 |
cf |
I |
x,y,z |
1_555 |
8 |
4 |
2690 |
69.7 |
-0.2 |
0.706 |
2 |
0 |
0 |
0.018 |
| 52 |
72 |
|
[DMU]L:516 |
8 |
1 |
377 |
◊ |
I |
-x,-y-1,z |
4_545 |
7 |
1 |
2690 |
69.0 |
1.3 |
0.874 |
0 |
0 |
0 |
0.000 |
| 53 |
73 |
|
L |
9 |
2 |
2810 |
◊ |
I |
x,y,z-1 |
1_554 |
10 |
2 |
2690 |
68.4 |
-0.2 |
0.483 |
0 |
0 |
0 |
0.000 |
| 54 |
74 |
|
D |
10 |
4 |
2420 |
◊ |
B |
x,y,z-1 |
1_554 |
8 |
2 |
3018 |
68.3 |
-1.1 |
0.348 |
1 |
0 |
0 |
0.000 |
75 |
|
C |
7 |
3 |
2916 |
◊ |
A |
x,y,z-1 |
1_554 |
9 |
3 |
2698 |
67.1 |
-0.7 |
0.394 |
2 |
0 |
0 |
0.000 |
| Average: |
67.7 |
-0.9 |
0.371 |
2 |
0 |
0 |
0.000 |
| 55 |
76 |
|
[DMU]J:511 |
6 |
1 |
476 |
◊ |
K |
x,y,z |
1_555 |
7 |
2 |
2978 |
63.8 |
-0.2 |
0.513 |
1 |
0 |
0 |
0.000 |
| 56 |
77 |
|
F |
9 |
3 |
2920 |
◊ |
B |
x,y,z |
1_555 |
6 |
1 |
3018 |
62.8 |
-0.4 |
0.395 |
0 |
0 |
0 |
0.000 |
| 57 |
78 |
|
H |
10 |
2 |
2843 |
◊ |
E |
x,y,z-1 |
1_554 |
10 |
2 |
2737 |
61.9 |
0.2 |
0.540 |
0 |
0 |
0 |
0.000 |
| 58 |
79 |
|
[ACE]J:0 |
3 |
1 |
171 |
cf |
J |
x,y,z |
1_555 |
7 |
4 |
2396 |
60.2 |
-0.2 |
0.758 |
2 |
0 |
0 |
0.017 |
| 59 |
80 |
|
F |
5 |
1 |
2920 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
2420 |
60.0 |
0.5 |
0.651 |
0 |
0 |
0 |
0.000 |
| 60 |
81 |
|
H |
9 |
2 |
2843 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
2737 |
59.8 |
4.0 |
0.943 |
0 |
0 |
0 |
0.000 |
| 61 |
82 |
|
[ACE]K:0 |
3 |
1 |
171 |
cf |
K |
x,y,z |
1_555 |
7 |
4 |
2978 |
59.7 |
-0.2 |
0.697 |
2 |
0 |
0 |
0.012 |
| 62 |
83 |
|
D |
10 |
2 |
2420 |
◊ |
A |
x,y,z-1 |
1_554 |
11 |
2 |
2698 |
59.5 |
0.5 |
0.637 |
0 |
0 |
0 |
0.000 |
| 63 |
84 |
|
G |
5 |
1 |
2984 |
◊ |
D |
x,y,z |
1_555 |
8 |
2 |
2420 |
59.4 |
3.5 |
0.939 |
0 |
0 |
0 |
0.000 |
| 64 |
85 |
|
[ACE]F:0 |
3 |
1 |
171 |
cf |
F |
x,y,z |
1_555 |
6 |
4 |
2920 |
59.2 |
-0.2 |
0.676 |
2 |
0 |
0 |
0.100 |
| 65 |
86 |
|
[DMU]K:512 |
5 |
1 |
374 |
f |
L |
x,y,z |
1_555 |
9 |
3 |
2810 |
59.0 |
-1.7 |
0.435 |
0 |
0 |
0 |
0.051 |
| 66 |
87 |
|
[DMU]D:506 |
6 |
1 |
296 |
◊ |
[DMU]B:505 |
x,y,z |
1_555 |
5 |
1 |
343 |
58.2 |
-0.7 |
0.583 |
0 |
0 |
0 |
0.000 |
| 67 |
88 |
|
[ACE]B:0 |
3 |
1 |
171 |
cf |
B |
x,y,z |
1_555 |
7 |
4 |
3018 |
57.1 |
-0.6 |
0.590 |
2 |
0 |
0 |
0.135 |
| 68 |
89 |
|
[ACE]A:0 |
3 |
1 |
173 |
cf |
A |
x,y,z |
1_555 |
5 |
4 |
2698 |
56.5 |
-0.2 |
0.707 |
2 |
0 |
0 |
0.014 |
| 69 |
90 |
|
[DMU]I:514 |
7 |
1 |
302 |
f |
K |
x,y,z |
1_555 |
7 |
1 |
2978 |
56.4 |
-0.6 |
0.618 |
1 |
0 |
0 |
0.010 |
| 70 |
91 |
|
H |
7 |
3 |
2843 |
◊ |
F |
x-y,x,z+2/3 |
6_555 |
7 |
2 |
2920 |
55.9 |
0.2 |
0.523 |
2 |
0 |
0 |
0.000 |
92 |
|
K |
6 |
2 |
2978 |
◊ |
A |
-y,x-y-1,z+1/3 |
2_545 |
6 |
3 |
2698 |
53.6 |
0.2 |
0.563 |
2 |
0 |
0 |
0.000 |
93 |
|
J |
6 |
2 |
2396 |
◊ |
D |
x,y,z-1 |
1_554 |
4 |
2 |
2420 |
49.3 |
-0.4 |
0.530 |
1 |
0 |
0 |
0.000 |
| Average: |
52.9 |
0.0 |
0.539 |
2 |
0 |
0 |
0.000 |
| 71 |
94 |
|
[DMU]L:516 |
4 |
1 |
377 |
f |
K |
x,y,z |
1_555 |
10 |
4 |
2978 |
55.0 |
-1.7 |
0.432 |
0 |
0 |
0 |
0.017 |
| 72 |
95 |
|
[ACE]C:0 |
3 |
1 |
172 |
cf |
C |
x,y,z |
1_555 |
6 |
4 |
2916 |
54.6 |
-0.1 |
0.697 |
2 |
0 |
0 |
0.024 |
| 73 |
96 |
|
[ACE]H:0 |
3 |
1 |
170 |
cf |
H |
x,y,z |
1_555 |
5 |
4 |
2843 |
54.2 |
-0.1 |
0.698 |
2 |
0 |
0 |
0.016 |
| 74 |
97 |
|
[DMU]J:515 |
6 |
1 |
292 |
◊ |
J |
x,y,z |
1_555 |
7 |
1 |
2396 |
54.0 |
1.3 |
0.911 |
0 |
0 |
0 |
0.000 |
| 75 |
98 |
|
[DMU]F:507 |
6 |
1 |
269 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
2984 |
52.4 |
1.1 |
0.601 |
0 |
0 |
0 |
0.000 |
| 76 |
99 |
|
[NH2]B:26 |
1 |
1 |
117 |
c |
B |
x,y,z |
1_555 |
6 |
4 |
3018 |
51.5 |
0.7 |
0.677 |
0 |
0 |
0 |
0.000 |
100 |
|
[NH2]F:26 |
1 |
1 |
117 |
c |
F |
x,y,z |
1_555 |
8 |
4 |
2920 |
34.5 |
0.4 |
0.648 |
0 |
0 |
0 |
0.000 |
101 |
|
[NH2]K:26 |
1 |
1 |
117 |
c |
K |
x,y,z |
1_555 |
8 |
4 |
2978 |
34.1 |
0.4 |
0.679 |
0 |
0 |
0 |
0.000 |
102 |
|
K |
4 |
2 |
2978 |
◊ |
[NH2]A:26 |
-y,x-y-1,z-2/3 |
2_544 |
1 |
1 |
117 |
24.8 |
0.1 |
0.644 |
0 |
0 |
0 |
0.000 |
103 |
|
[NH2]I:26 |
1 |
1 |
117 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
2916 |
22.7 |
-0.1 |
0.555 |
0 |
0 |
0 |
0.000 |
104 |
|
[NH2]L:26 |
1 |
1 |
117 |
◊ |
B |
-y,x-y-1,z-2/3 |
2_544 |
4 |
2 |
3018 |
22.6 |
-0.0 |
0.645 |
0 |
0 |
0 |
0.000 |
| Average: |
31.7 |
0.2 |
0.641 |
0 |
0 |
0 |
0.000 |
| 77 |
105 |
|
[DMU]D:504 |
4 |
1 |
291 |
f |
[DMU]B:505 |
x,y,z |
1_555 |
5 |
1 |
343 |
50.9 |
-1.6 |
0.600 |
0 |
0 |
0 |
0.025 |
| 78 |
106 |
|
[ACE]E:0 |
3 |
1 |
171 |
◊ |
F |
x,y,z |
1_555 |
8 |
2 |
2920 |
50.8 |
-1.1 |
0.527 |
0 |
0 |
0 |
0.000 |
107 |
|
[ACE]J:0 |
2 |
1 |
171 |
◊ |
I |
x,y,z |
1_555 |
7 |
2 |
2690 |
35.9 |
-0.9 |
0.559 |
0 |
0 |
0 |
0.000 |
| Average: |
43.3 |
-1.0 |
0.543 |
0 |
0 |
0 |
0.000 |
| 79 |
108 |
|
[DMU]D:504 |
4 |
1 |
291 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
3018 |
50.5 |
1.6 |
0.918 |
0 |
0 |
0 |
0.000 |
| 80 |
109 |
|
[DMU]B:502 |
6 |
1 |
572 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
2916 |
49.7 |
-0.8 |
0.403 |
0 |
0 |
0 |
0.000 |
| 81 |
110 |
|
[ACE]I:0 |
3 |
1 |
171 |
◊ |
J |
x,y,z |
1_555 |
8 |
2 |
2396 |
49.7 |
-1.0 |
0.645 |
0 |
0 |
0 |
0.000 |
| 82 |
111 |
|
[DMU]I:514 |
4 |
1 |
302 |
◊ |
L |
x,y,z |
1_555 |
6 |
1 |
2810 |
49.3 |
-0.9 |
0.390 |
0 |
0 |
0 |
0.000 |
| 83 |
112 |
|
[DMU]I:514 |
5 |
1 |
302 |
◊ |
I |
x,y,z |
1_555 |
8 |
1 |
2690 |
49.2 |
0.1 |
0.639 |
2 |
0 |
0 |
0.000 |
| 84 |
113 |
|
[ACE]L:0 |
3 |
1 |
171 |
◊ |
K |
x,y,z |
1_555 |
8 |
2 |
2978 |
49.1 |
-1.0 |
0.579 |
0 |
0 |
0 |
0.000 |
| 85 |
114 |
|
[ACE]D:0 |
3 |
1 |
171 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
2916 |
48.4 |
-0.9 |
0.542 |
0 |
0 |
0 |
0.000 |
| 86 |
115 |
|
[DMU]A:501 |
5 |
1 |
595 |
◊ |
F |
x,y,z |
1_555 |
6 |
1 |
2920 |
47.5 |
1.5 |
0.711 |
0 |
0 |
0 |
0.000 |
| 87 |
116 |
|
[DMU]H:509 |
6 |
1 |
735 |
◊ |
[DMU]A:501 |
x,y,z |
1_555 |
6 |
1 |
595 |
46.9 |
0.6 |
0.656 |
0 |
0 |
0 |
0.000 |
| 88 |
117 |
|
[ACE]H:0 |
3 |
1 |
170 |
◊ |
G |
x,y,z |
1_555 |
10 |
3 |
2984 |
46.7 |
-0.8 |
0.522 |
0 |
0 |
0 |
0.000 |
| 89 |
118 |
|
[DMU]G:508 |
5 |
1 |
350 |
f |
[DMU]F:507 |
x,y,z |
1_555 |
5 |
1 |
269 |
46.5 |
-0.5 |
0.499 |
0 |
0 |
0 |
0.007 |
| 90 |
119 |
|
[ACE]A:0 |
3 |
1 |
173 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
3018 |
45.6 |
-0.9 |
0.550 |
0 |
0 |
0 |
0.000 |
| 91 |
120 |
|
[NH2]L:26 |
1 |
1 |
117 |
c |
L |
x,y,z |
1_555 |
6 |
4 |
2810 |
44.9 |
0.6 |
0.667 |
0 |
0 |
0 |
0.000 |
121 |
|
[NH2]D:26 |
1 |
1 |
117 |
c |
D |
x,y,z |
1_555 |
7 |
4 |
2420 |
43.7 |
0.3 |
0.692 |
0 |
0 |
0 |
0.000 |
122 |
|
[NH2]G:26 |
1 |
1 |
117 |
c |
G |
x,y,z |
1_555 |
4 |
1 |
2984 |
42.8 |
-0.0 |
0.514 |
0 |
0 |
0 |
0.000 |
123 |
|
[NH2]H:26 |
1 |
1 |
117 |
c |
H |
x,y,z |
1_555 |
5 |
4 |
2843 |
40.0 |
0.5 |
0.670 |
0 |
0 |
0 |
0.000 |
124 |
|
[NH2]I:26 |
1 |
1 |
117 |
c |
I |
x,y,z |
1_555 |
7 |
4 |
2690 |
38.6 |
0.4 |
0.668 |
0 |
0 |
0 |
0.000 |
125 |
|
[NH2]A:26 |
1 |
1 |
117 |
c |
A |
x,y,z |
1_555 |
5 |
2 |
2698 |
36.1 |
0.1 |
0.563 |
0 |
0 |
0 |
0.000 |
126 |
|
[NH2]C:26 |
1 |
1 |
117 |
c |
C |
x,y,z |
1_555 |
5 |
2 |
2916 |
35.1 |
0.0 |
0.571 |
0 |
0 |
0 |
0.000 |
127 |
|
[NH2]E:26 |
1 |
1 |
117 |
c |
E |
x,y,z |
1_555 |
5 |
2 |
2737 |
34.6 |
0.1 |
0.559 |
0 |
0 |
0 |
0.000 |
128 |
|
[NH2]J:26 |
1 |
1 |
117 |
c |
J |
x,y,z |
1_555 |
5 |
2 |
2396 |
34.0 |
0.1 |
0.649 |
0 |
0 |
0 |
0.000 |
129 |
|
[NH2]D:26 |
1 |
1 |
117 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
2396 |
19.2 |
-0.0 |
0.632 |
0 |
0 |
0 |
0.000 |
130 |
|
[NH2]H:26 |
1 |
1 |
117 |
◊ |
F |
x-y,x,z-1/3 |
6_554 |
1 |
1 |
2920 |
14.5 |
-0.1 |
0.409 |
0 |
0 |
0 |
0.000 |
| Average: |
34.9 |
0.2 |
0.600 |
0 |
0 |
0 |
0.000 |
| 92 |
131 |
|
[DMU]J:513 |
5 |
1 |
419 |
◊ |
J |
x,y,z |
1_555 |
5 |
1 |
2396 |
43.7 |
0.5 |
0.627 |
0 |
0 |
0 |
0.000 |
| 93 |
132 |
|
G |
6 |
1 |
2984 |
◊ |
C |
x,y,z |
1_555 |
6 |
1 |
2916 |
43.6 |
2.3 |
0.832 |
0 |
0 |
0 |
0.000 |
| 94 |
133 |
|
[DMU]B:505 |
3 |
1 |
343 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
3018 |
41.0 |
0.4 |
0.647 |
0 |
0 |
0 |
0.000 |
| 95 |
134 |
|
[ACE]B:0 |
3 |
1 |
171 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
2698 |
40.9 |
-0.6 |
0.633 |
0 |
0 |
0 |
0.000 |
| 96 |
135 |
|
[DMU]A:501 |
3 |
1 |
595 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
2984 |
40.7 |
0.4 |
0.540 |
0 |
0 |
0 |
0.000 |
| 97 |
136 |
|
[DMU]L:516 |
4 |
1 |
377 |
◊ |
[DMU]I:514 |
-x,-y-1,z |
4_545 |
7 |
1 |
302 |
40.0 |
1.0 |
0.829 |
0 |
0 |
0 |
0.000 |
| 98 |
137 |
|
[DMU]D:504 |
3 |
1 |
291 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
2916 |
39.8 |
0.7 |
0.839 |
0 |
0 |
0 |
0.000 |
| 99 |
138 |
|
[DMU]H:509 |
3 |
1 |
735 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
2916 |
39.1 |
0.6 |
0.516 |
0 |
0 |
0 |
0.000 |
| 100 |
139 |
|
[ACE]G:0 |
3 |
1 |
171 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
2843 |
39.0 |
-0.9 |
0.523 |
0 |
0 |
0 |
0.000 |
| 101 |
140 |
|
H |
6 |
1 |
2843 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
3018 |
38.6 |
1.5 |
0.747 |
0 |
0 |
0 |
0.000 |
141 |
|
G |
3 |
1 |
2984 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
2698 |
23.0 |
1.1 |
0.790 |
0 |
0 |
0 |
0.000 |
| Average: |
30.8 |
1.3 |
0.768 |
0 |
0 |
0 |
0.000 |
| 102 |
142 |
|
[DMU]J:515 |
5 |
1 |
292 |
◊ |
L |
x,y,z |
1_555 |
4 |
1 |
2810 |
37.4 |
0.1 |
0.795 |
0 |
0 |
0 |
0.000 |
| 103 |
143 |
|
[ACE]H:0 |
2 |
1 |
170 |
◊ |
F |
x-y,x,z+2/3 |
6_555 |
8 |
3 |
2920 |
37.2 |
-0.6 |
0.566 |
0 |
0 |
0 |
0.000 |
| 104 |
144 |
|
K |
8 |
3 |
2978 |
◊ |
[ACE]A:0 |
-y,x-y-1,z+1/3 |
2_545 |
2 |
1 |
173 |
37.2 |
-0.6 |
0.581 |
0 |
0 |
0 |
0.000 |
| 105 |
145 |
|
[NH2]J:26 |
1 |
1 |
117 |
◊ |
D |
x,y,z-1 |
1_554 |
4 |
2 |
2420 |
36.9 |
0.2 |
0.696 |
0 |
0 |
0 |
0.000 |
146 |
|
G |
6 |
2 |
2984 |
◊ |
[NH2]E:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
32.4 |
-0.1 |
0.584 |
0 |
0 |
0 |
0.000 |
147 |
|
[NH2]D:26 |
1 |
1 |
117 |
◊ |
B |
x,y,z-1 |
1_554 |
5 |
2 |
3018 |
30.6 |
-0.1 |
0.592 |
0 |
0 |
0 |
0.000 |
148 |
|
C |
6 |
2 |
2916 |
◊ |
[NH2]A:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
29.1 |
-0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
149 |
|
K |
6 |
2 |
2978 |
◊ |
[NH2]I:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
27.4 |
-0.1 |
0.619 |
0 |
0 |
0 |
0.000 |
150 |
|
[NH2]L:26 |
1 |
1 |
117 |
◊ |
J |
x,y,z-1 |
1_554 |
4 |
2 |
2396 |
23.6 |
-0.1 |
0.684 |
0 |
0 |
0 |
0.000 |
151 |
|
[NH2]H:26 |
1 |
1 |
117 |
◊ |
F |
x,y,z-1 |
1_554 |
4 |
2 |
2920 |
23.6 |
-0.1 |
0.570 |
0 |
0 |
0 |
0.000 |
152 |
|
[NH2]G:26 |
1 |
1 |
117 |
◊ |
G |
x-y,x,z+2/3 |
6_555 |
4 |
1 |
2984 |
9.5 |
0.1 |
0.713 |
0 |
0 |
0 |
0.000 |
| Average: |
26.6 |
-0.0 |
0.634 |
0 |
0 |
0 |
0.000 |
| 106 |
153 |
|
[ACE]K:0 |
2 |
1 |
171 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
2810 |
36.2 |
-0.9 |
0.548 |
0 |
0 |
0 |
0.000 |
| 107 |
154 |
|
D |
6 |
1 |
2420 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
2698 |
35.1 |
2.3 |
0.914 |
0 |
0 |
0 |
0.000 |
| 108 |
155 |
|
J |
8 |
3 |
2396 |
◊ |
[ACE]D:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
34.2 |
-0.6 |
0.640 |
0 |
0 |
0 |
0.000 |
| 109 |
156 |
|
E |
5 |
1 |
2737 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
2698 |
34.0 |
2.2 |
0.884 |
0 |
0 |
0 |
0.000 |
| 110 |
157 |
|
[ACE]C:0 |
3 |
1 |
172 |
◊ |
D |
x,y,z |
1_555 |
8 |
2 |
2420 |
33.6 |
-0.8 |
0.604 |
0 |
0 |
0 |
0.000 |
| 111 |
158 |
|
L |
6 |
2 |
2810 |
◊ |
[ACE]J:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
33.6 |
-0.6 |
0.663 |
0 |
0 |
0 |
0.000 |
| 112 |
159 |
|
[ACE]K:0 |
2 |
1 |
171 |
◊ |
I |
x,y,z-1 |
1_554 |
7 |
2 |
2690 |
32.9 |
-0.6 |
0.668 |
0 |
0 |
0 |
0.000 |
| 113 |
160 |
|
[DMU]H:509 |
4 |
1 |
735 |
◊ |
[DMU]B:502 |
x,y,z |
1_555 |
2 |
1 |
572 |
31.1 |
-1.0 |
0.394 |
0 |
0 |
0 |
0.000 |
| 114 |
161 |
|
H |
6 |
2 |
2843 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
2420 |
30.7 |
2.0 |
0.886 |
0 |
0 |
0 |
0.000 |
| 115 |
162 |
|
[ACE]F:0 |
3 |
1 |
171 |
◊ |
E |
x,y,z |
1_555 |
7 |
2 |
2737 |
29.5 |
-0.7 |
0.568 |
0 |
0 |
0 |
0.000 |
| 116 |
163 |
|
[DMU]I:510 |
2 |
1 |
565 |
◊ |
K |
x,y,z |
1_555 |
4 |
1 |
2978 |
28.2 |
0.2 |
0.554 |
0 |
0 |
0 |
0.000 |
| 117 |
164 |
|
G |
4 |
2 |
2984 |
f |
[NH2]E:26 |
x-y,x,z-1/3 |
6_554 |
1 |
1 |
117 |
28.0 |
0.2 |
0.701 |
0 |
0 |
0 |
0.000 |
| 118 |
165 |
|
[ACE]C:0 |
2 |
1 |
172 |
◊ |
A |
x,y,z-1 |
1_554 |
6 |
1 |
2698 |
27.9 |
-0.5 |
0.664 |
0 |
0 |
0 |
0.000 |
| 119 |
166 |
|
H |
5 |
2 |
2843 |
◊ |
[ACE]F:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
27.0 |
-0.5 |
0.659 |
0 |
0 |
0 |
0.000 |
| 120 |
167 |
|
H |
7 |
3 |
2843 |
◊ |
[NH2]F:26 |
x-y,x,z+2/3 |
6_555 |
1 |
1 |
117 |
26.5 |
0.3 |
0.727 |
0 |
0 |
0 |
0.000 |
168 |
|
[NH2]K:26 |
1 |
1 |
117 |
◊ |
A |
-y,x-y-1,z+1/3 |
2_545 |
6 |
3 |
2698 |
25.0 |
0.3 |
0.741 |
0 |
0 |
0 |
0.000 |
| Average: |
25.7 |
0.3 |
0.734 |
0 |
0 |
0 |
0.000 |
| 121 |
169 |
|
[ACE]G:0 |
2 |
1 |
171 |
◊ |
E |
x,y,z-1 |
1_554 |
5 |
2 |
2737 |
25.7 |
-0.4 |
0.691 |
0 |
0 |
0 |
0.000 |
| 122 |
170 |
|
[DMU]D:504 |
1 |
1 |
291 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
2737 |
25.3 |
-0.8 |
0.458 |
0 |
0 |
0 |
0.000 |
| 123 |
171 |
|
D |
5 |
1 |
2420 |
◊ |
[ACE]B:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
25.0 |
-0.5 |
0.708 |
0 |
0 |
0 |
0.000 |
| 124 |
172 |
|
[ACE]G:0 |
2 |
1 |
171 |
◊ |
[ACE]F:0 |
x,y,z-1 |
1_554 |
1 |
1 |
171 |
24.7 |
-0.8 |
0.770 |
0 |
0 |
0 |
0.000 |
| 125 |
173 |
|
F |
5 |
1 |
2920 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
2916 |
24.5 |
0.3 |
0.440 |
0 |
0 |
0 |
0.000 |
| 126 |
174 |
|
[NH2]G:26 |
1 |
1 |
117 |
◊ |
F |
x-y,x,z+2/3 |
6_555 |
4 |
1 |
2920 |
24.4 |
1.0 |
0.870 |
0 |
0 |
0 |
0.000 |
175 |
|
J |
4 |
1 |
2396 |
◊ |
[NH2]C:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
23.1 |
1.0 |
0.940 |
0 |
0 |
0 |
0.000 |
176 |
|
K |
4 |
1 |
2978 |
◊ |
[NH2]B:26 |
-y,x-y-1,z+1/3 |
2_545 |
1 |
1 |
117 |
15.7 |
0.6 |
0.838 |
0 |
0 |
0 |
0.000 |
| Average: |
21.0 |
0.9 |
0.883 |
0 |
0 |
0 |
0.000 |
| 127 |
177 |
|
[NH2]K:26 |
1 |
1 |
117 |
f |
B |
-y,x-y-1,z+1/3 |
2_545 |
5 |
1 |
3018 |
23.9 |
0.4 |
0.764 |
0 |
0 |
0 |
0.000 |
178 |
|
G |
5 |
1 |
2984 |
f |
[NH2]F:26 |
x-y,x,z+2/3 |
6_555 |
1 |
1 |
117 |
23.8 |
0.3 |
0.733 |
0 |
0 |
0 |
0.000 |
179 |
|
[NH2]J:26 |
1 |
1 |
117 |
f |
C |
x,y,z-1 |
1_554 |
2 |
1 |
2916 |
14.7 |
0.3 |
0.830 |
0 |
0 |
0 |
0.000 |
| Average: |
20.8 |
0.3 |
0.776 |
0 |
0 |
0 |
0.000 |
| 128 |
180 |
|
[ACE]C:0 |
1 |
1 |
172 |
◊ |
B |
x,y,z-1 |
1_554 |
2 |
1 |
3018 |
23.9 |
-0.4 |
0.594 |
0 |
0 |
0 |
0.000 |
| 129 |
181 |
|
[DMU]H:509 |
3 |
1 |
735 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
2984 |
23.6 |
-0.3 |
0.427 |
0 |
0 |
0 |
0.000 |
| 130 |
182 |
|
[ACE]C:0 |
1 |
1 |
172 |
◊ |
[ACE]B:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
21.8 |
-0.7 |
0.770 |
0 |
0 |
0 |
0.000 |
| 131 |
183 |
|
[ACE]K:0 |
1 |
1 |
171 |
◊ |
[ACE]J:0 |
x,y,z-1 |
1_554 |
1 |
1 |
171 |
21.5 |
-0.7 |
0.667 |
0 |
0 |
0 |
0.000 |
| 132 |
184 |
|
[DMU]G:508 |
1 |
1 |
350 |
◊ |
[DMU]A:501 |
x,y,z |
1_555 |
3 |
1 |
595 |
21.5 |
-0.7 |
0.611 |
0 |
0 |
0 |
0.000 |
| 133 |
185 |
|
[DMU]B:502 |
2 |
1 |
572 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
2920 |
20.2 |
0.3 |
0.585 |
0 |
0 |
0 |
0.000 |
| 134 |
186 |
|
G |
2 |
1 |
2984 |
◊ |
[ACE]F:0 |
x,y,z-1 |
1_554 |
1 |
1 |
171 |
19.3 |
-0.0 |
0.682 |
0 |
0 |
0 |
0.000 |
| 135 |
187 |
|
H |
2 |
1 |
2843 |
x |
H |
x,y,z-1 |
1_554 |
2 |
1 |
2843 |
18.7 |
-0.1 |
0.438 |
0 |
0 |
0 |
0.000 |
188 |
|
A |
1 |
1 |
2698 |
x |
A |
x,y,z-1 |
1_554 |
2 |
1 |
2698 |
4.5 |
-0.1 |
0.481 |
0 |
0 |
0 |
0.000 |
| Average: |
11.6 |
-0.1 |
0.460 |
0 |
0 |
0 |
0.000 |
| 136 |
189 |
|
[ACE]H:0 |
2 |
1 |
170 |
◊ |
[NH2]F:26 |
x-y,x,z+2/3 |
6_555 |
1 |
1 |
117 |
18.3 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
190 |
|
[NH2]K:26 |
1 |
1 |
117 |
◊ |
[ACE]A:0 |
-y,x-y-1,z+1/3 |
2_545 |
2 |
1 |
173 |
16.7 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| Average: |
17.5 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| 137 |
191 |
|
[NH2]G:26 |
1 |
1 |
117 |
◊ |
E |
x-y,x,z-1/3 |
6_554 |
2 |
1 |
2737 |
18.2 |
0.2 |
0.720 |
0 |
0 |
0 |
0.000 |
192 |
|
L |
3 |
1 |
2810 |
◊ |
[NH2]B:26 |
-y,x-y-1,z-2/3 |
2_544 |
1 |
1 |
117 |
16.9 |
0.4 |
0.797 |
0 |
0 |
0 |
0.000 |
193 |
|
[NH2]C:26 |
1 |
1 |
117 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
2690 |
15.0 |
0.2 |
0.772 |
0 |
0 |
0 |
0.000 |
194 |
|
[NH2]J:26 |
1 |
1 |
117 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
2420 |
7.9 |
0.1 |
0.777 |
0 |
0 |
0 |
0.000 |
195 |
|
H |
1 |
1 |
2843 |
◊ |
[NH2]F:26 |
x-y,x,z-1/3 |
6_554 |
1 |
1 |
117 |
4.9 |
0.1 |
0.876 |
0 |
0 |
0 |
0.000 |
196 |
|
[NH2]K:26 |
1 |
1 |
117 |
◊ |
A |
-y,x-y-1,z-2/3 |
2_544 |
1 |
1 |
2698 |
4.2 |
-0.0 |
0.627 |
0 |
0 |
0 |
0.000 |
| Average: |
11.2 |
0.1 |
0.762 |
0 |
0 |
0 |
0.000 |
| 138 |
197 |
|
[NH2]H:26 |
1 |
1 |
117 |
◊ |
A |
x,y,z-1 |
1_554 |
2 |
1 |
2698 |
17.9 |
0.8 |
0.920 |
0 |
0 |
0 |
0.000 |
| 139 |
198 |
|
[DMU]J:515 |
1 |
1 |
292 |
f |
[NH2]C:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
17.7 |
-0.1 |
0.926 |
0 |
0 |
0 |
0.001 |
| 140 |
199 |
|
[NH2]G:26 |
1 |
1 |
117 |
◊ |
[NH2]E:26 |
x-y,x,z-1/3 |
6_554 |
1 |
1 |
117 |
17.3 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 141 |
200 |
|
[DMU]H:509 |
1 |
1 |
735 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
3018 |
17.3 |
0.2 |
0.529 |
0 |
0 |
0 |
0.000 |
| 142 |
201 |
|
[DMU]L:516 |
3 |
1 |
377 |
f |
[DMU]J:515 |
x,y,z |
1_555 |
3 |
1 |
292 |
17.3 |
-0.6 |
0.732 |
0 |
0 |
0 |
0.006 |
| 143 |
202 |
|
[DMU]I:514 |
3 |
1 |
302 |
◊ |
I |
x,y,z-1 |
1_554 |
2 |
1 |
2690 |
15.9 |
-0.1 |
0.577 |
0 |
0 |
0 |
0.000 |
| 144 |
203 |
|
[DMU]G:508 |
2 |
1 |
350 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
2916 |
14.2 |
0.2 |
0.743 |
0 |
0 |
0 |
0.000 |
| 145 |
204 |
|
[NH2]J:26 |
1 |
1 |
117 |
◊ |
[ACE]D:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
14.0 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| 146 |
205 |
|
A |
1 |
1 |
2698 |
◊ |
F |
x-y,x,z+2/3 |
6_555 |
1 |
1 |
2920 |
13.8 |
0.4 |
0.473 |
0 |
0 |
0 |
0.000 |
206 |
|
K |
1 |
1 |
2978 |
◊ |
H |
-y,x-y-1,z+1/3 |
2_545 |
1 |
1 |
2843 |
10.6 |
0.3 |
0.502 |
0 |
0 |
0 |
0.000 |
| Average: |
12.2 |
0.4 |
0.487 |
0 |
0 |
0 |
0.000 |
| 147 |
207 |
|
[NH2]I:26 |
1 |
1 |
117 |
◊ |
[NH2]C:26 |
x,y,z |
1_555 |
1 |
1 |
117 |
13.0 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 148 |
208 |
|
K |
2 |
1 |
2978 |
f |
[NH2]C:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
12.9 |
0.1 |
0.735 |
0 |
0 |
0 |
0.000 |
209 |
|
J |
1 |
1 |
2396 |
f |
[NH2]B:26 |
-y,x-y-1,z+1/3 |
2_545 |
1 |
1 |
117 |
4.3 |
-0.0 |
0.675 |
0 |
0 |
0 |
0.000 |
| Average: |
8.6 |
0.0 |
0.705 |
0 |
0 |
0 |
0.000 |
| 149 |
210 |
|
[DMU]K:512 |
2 |
1 |
374 |
◊ |
[DMU]J:513 |
x,y,z |
1_555 |
1 |
1 |
419 |
12.1 |
-0.4 |
0.545 |
0 |
0 |
0 |
0.000 |
| 150 |
211 |
|
C |
1 |
1 |
2916 |
◊ |
[ACE]B:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
12.1 |
0.0 |
0.833 |
0 |
0 |
0 |
0.000 |
| 151 |
212 |
|
[DMU]L:516 |
1 |
1 |
377 |
f |
[DMU]J:513 |
x,y,z |
1_555 |
2 |
1 |
419 |
12.1 |
-0.4 |
0.630 |
0 |
0 |
0 |
0.004 |
| 152 |
213 |
|
[DMU]J:515 |
1 |
1 |
292 |
◊ |
C |
x,y,z-1 |
1_554 |
2 |
1 |
2916 |
11.4 |
-0.4 |
0.570 |
0 |
0 |
0 |
0.000 |
| 153 |
214 |
|
[DMU]J:515 |
2 |
1 |
292 |
f |
[DMU]J:513 |
x,y,z |
1_555 |
2 |
1 |
419 |
11.0 |
-0.4 |
0.604 |
0 |
0 |
0 |
0.004 |
| 154 |
215 |
|
[ACE]G:0 |
1 |
1 |
171 |
◊ |
F |
x,y,z-1 |
1_554 |
1 |
1 |
2920 |
10.9 |
0.0 |
0.719 |
0 |
0 |
0 |
0.000 |
| 155 |
216 |
|
[NH2]H:26 |
1 |
1 |
117 |
f |
H |
x,y,z-1 |
1_554 |
2 |
1 |
2843 |
10.5 |
-0.1 |
0.612 |
0 |
0 |
0 |
0.001 |
217 |
|
A |
2 |
1 |
2698 |
f |
[NH2]A:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
7.4 |
-0.0 |
0.645 |
0 |
0 |
0 |
0.001 |
218 |
|
[NH2]D:26 |
1 |
1 |
117 |
f |
D |
x,y,z-1 |
1_554 |
1 |
1 |
2420 |
1.3 |
-0.0 |
0.747 |
0 |
0 |
0 |
0.001 |
| Average: |
6.4 |
-0.0 |
0.668 |
0 |
0 |
0 |
0.001 |
| 156 |
219 |
|
L |
1 |
1 |
2810 |
◊ |
K |
-x,-y-1,z |
4_545 |
1 |
1 |
2978 |
9.3 |
0.2 |
0.508 |
0 |
0 |
0 |
0.000 |
| 157 |
220 |
|
[NH2]K:26 |
1 |
1 |
117 |
◊ |
[NH2]A:26 |
-y,x-y-1,z-2/3 |
2_544 |
1 |
1 |
117 |
8.8 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 158 |
221 |
|
C |
1 |
1 |
2916 |
◊ |
B |
x,y,z-1 |
1_554 |
2 |
1 |
3018 |
8.5 |
0.2 |
0.712 |
0 |
0 |
0 |
0.000 |
| 159 |
222 |
|
[ACE]K:0 |
1 |
1 |
171 |
◊ |
J |
x,y,z-1 |
1_554 |
1 |
1 |
2396 |
8.3 |
-0.0 |
0.742 |
0 |
0 |
0 |
0.000 |
| 160 |
223 |
|
G |
3 |
1 |
2984 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
3018 |
8.1 |
0.1 |
0.460 |
0 |
0 |
0 |
0.000 |
| 161 |
224 |
|
K |
1 |
1 |
2978 |
◊ |
[ACE]J:0 |
x,y,z-1 |
1_554 |
1 |
1 |
171 |
7.6 |
-0.0 |
0.714 |
0 |
0 |
0 |
0.000 |
| 162 |
225 |
|
E |
1 |
1 |
2737 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
2916 |
7.1 |
0.1 |
0.614 |
0 |
0 |
0 |
0.000 |
| 163 |
226 |
|
[NH2]J:26 |
1 |
1 |
117 |
◊ |
[NH2]D:26 |
x,y,z |
1_555 |
1 |
1 |
117 |
7.0 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 164 |
227 |
|
K |
1 |
1 |
2978 |
◊ |
I |
-x,-y-1,z |
4_545 |
1 |
1 |
2690 |
6.6 |
-0.2 |
0.397 |
0 |
0 |
0 |
0.000 |
| 165 |
228 |
|
[DMU]K:512 |
1 |
1 |
374 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
2396 |
6.5 |
-0.2 |
0.568 |
0 |
0 |
0 |
0.000 |
| 166 |
229 |
|
[NH2]L:26 |
1 |
1 |
117 |
◊ |
[NH2]B:26 |
-y,x-y-1,z-2/3 |
2_544 |
1 |
1 |
117 |
6.1 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 167 |
230 |
|
E |
1 |
1 |
2737 |
x |
E |
x,y,z-1 |
1_554 |
1 |
1 |
2737 |
5.4 |
0.2 |
0.790 |
0 |
0 |
0 |
0.000 |
| 168 |
231 |
|
[DMU]J:513 |
1 |
1 |
419 |
◊ |
I |
-x,-y-1,z |
4_545 |
1 |
1 |
2690 |
5.1 |
0.1 |
0.587 |
0 |
0 |
0 |
0.000 |
| 169 |
232 |
|
[DMU]A:501 |
1 |
1 |
595 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
2916 |
5.1 |
0.1 |
0.638 |
0 |
0 |
0 |
0.000 |
| 170 |
233 |
|
[DMU]J:515 |
1 |
1 |
292 |
◊ |
I |
x,y,z-1 |
1_554 |
2 |
1 |
2690 |
4.1 |
-0.0 |
0.735 |
0 |
0 |
0 |
0.000 |
| 171 |
234 |
|
[DMU]J:515 |
1 |
1 |
292 |
◊ |
[NH2]I:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
3.6 |
-0.0 |
0.926 |
0 |
0 |
0 |
0.000 |
| 172 |
235 |
|
K |
3 |
2 |
2978 |
◊ |
C |
x,y,z-1 |
1_554 |
2 |
1 |
2916 |
3.3 |
-0.1 |
0.522 |
0 |
0 |
0 |
0.000 |
| 173 |
236 |
|
H |
1 |
1 |
2843 |
◊ |
[NH2]A:26 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
2.3 |
0.1 |
0.876 |
0 |
0 |
0 |
0.000 |
| 174 |
237 |
|
[DMU]I:510 |
1 |
1 |
565 |
f |
[ACE]I:0 |
x,y,z |
1_555 |
2 |
1 |
171 |
2.2 |
-0.0 |
0.696 |
0 |
0 |
0 |
0.000 |
| 175 |
238 |
|
G |
1 |
1 |
2984 |
◊ |
F |
x,y,z-1 |
1_554 |
1 |
1 |
2920 |
1.4 |
0.0 |
0.673 |
0 |
0 |
0 |
0.000 |
| 176 |
239 |
|
G |
1 |
1 |
2984 |
x |
G |
x-y,x,z+2/3 |
6_555 |
1 |
1 |
2984 |
1.3 |
-0.0 |
0.580 |
0 |
0 |
0 |
0.000 |
| 177 |
240 |
|
[NH2]L:26 |
1 |
1 |
117 |
f |
K |
x,y,z-1 |
1_554 |
1 |
1 |
2978 |
1.2 |
0.1 |
0.851 |
0 |
0 |
0 |
0.000 |
| 178 |
241 |
|
[DMU]J:515 |
1 |
1 |
292 |
◊ |
[DMU]J:511 |
x,y,z |
1_555 |
1 |
1 |
476 |
0.7 |
-0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
| 179 |
242 |
|
D |
1 |
1 |
2420 |
◊ |
E |
x,y,z-1 |
1_554 |
1 |
1 |
2737 |
0.5 |
-0.0 |
0.582 |
0 |
0 |
0 |
0.000 |
| 180 |
243 |
|
[DMU]H:509 |
1 |
1 |
735 |
◊ |
F |
x-y,x,z-1/3 |
6_554 |
1 |
1 |
2920 |
0.3 |
0.0 |
0.533 |
0 |
0 |
0 |
0.000 |
| 181 |
244 |
|
[DMU]D:506 |
1 |
1 |
296 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
3018 |
0.2 |
-0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
|