| ## |
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 |
|
A |
109 |
31 |
35789 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
106 |
28 |
35792 |
962.6 |
-5.1 |
0.269 |
11 |
3 |
0 |
0.000 |
2 |
|
B |
108 |
31 |
35883 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
108 |
30 |
35657 |
960.3 |
-5.4 |
0.252 |
10 |
4 |
0 |
0.000 |
| Average: |
961.4 |
-5.3 |
0.261 |
11 |
4 |
0 |
0.000 |
| 2 |
3 |
|
A |
53 |
13 |
35789 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
50 |
12 |
35883 |
412.9 |
3.9 |
0.863 |
6 |
3 |
0 |
0.000 |
| 3 |
4 |
|
C |
45 |
19 |
35792 |
◊ |
B |
x,y,z |
1_555 |
43 |
15 |
35883 |
351.3 |
0.5 |
0.615 |
3 |
0 |
0 |
0.000 |
5 |
|
D |
35 |
16 |
35657 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
43 |
16 |
35789 |
305.6 |
-1.7 |
0.387 |
1 |
0 |
0 |
0.000 |
| Average: |
328.5 |
-0.6 |
0.501 |
2 |
0 |
0 |
0.000 |
| 4 |
6 |
|
A |
26 |
8 |
35789 |
◊ |
C |
x-1,y,z |
1_455 |
43 |
15 |
35792 |
346.8 |
3.2 |
0.731 |
2 |
0 |
0 |
0.000 |
| 5 |
7 |
|
B |
33 |
12 |
35883 |
◊ |
A |
x,y,z |
1_555 |
39 |
18 |
35789 |
292.3 |
3.3 |
0.865 |
4 |
1 |
0 |
0.000 |
| 6 |
8 |
|
D |
31 |
11 |
35657 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
3_645 |
27 |
8 |
35883 |
257.9 |
1.1 |
0.698 |
4 |
1 |
0 |
0.000 |
| 7 |
9 |
|
C |
33 |
9 |
35792 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
29 |
9 |
35789 |
247.4 |
-1.1 |
0.407 |
2 |
0 |
0 |
0.000 |
10 |
|
D |
32 |
8 |
35657 |
◊ |
B |
x,y,z |
1_555 |
27 |
8 |
35883 |
242.4 |
-1.0 |
0.393 |
2 |
0 |
0 |
0.000 |
| Average: |
244.9 |
-1.1 |
0.400 |
2 |
0 |
0 |
0.000 |
| 8 |
11 |
|
D |
22 |
8 |
35657 |
x |
D |
x-1/2,-y-1/2,-z+1 |
4_446 |
18 |
3 |
35657 |
200.5 |
1.1 |
0.546 |
4 |
6 |
0 |
0.000 |
| 9 |
12 |
|
[NAG]D:1004 |
12 |
1 |
359 |
cf |
D |
x,y,z |
1_555 |
26 |
10 |
35657 |
184.1 |
7.1 |
0.673 |
3 |
0 |
0 |
0.000 |
13 |
|
[NAG]C:1105 |
13 |
1 |
359 |
cf |
C |
x,y,z |
1_555 |
24 |
10 |
35792 |
183.7 |
7.0 |
0.652 |
4 |
0 |
0 |
0.000 |
14 |
|
[NAG]B:1005 |
13 |
1 |
359 |
cf |
B |
x,y,z |
1_555 |
27 |
10 |
35883 |
178.6 |
6.7 |
0.602 |
3 |
0 |
0 |
0.000 |
15 |
|
[NAG]A:1005 |
13 |
1 |
360 |
cf |
A |
x,y,z |
1_555 |
26 |
10 |
35789 |
177.7 |
6.7 |
0.610 |
3 |
0 |
0 |
0.000 |
| Average: |
181.0 |
6.9 |
0.634 |
3 |
0 |
0 |
0.000 |
| 10 |
16 |
|
[NAG]C:1110 |
13 |
1 |
362 |
cf |
C |
x,y,z |
1_555 |
19 |
9 |
35792 |
153.5 |
3.9 |
0.352 |
2 |
0 |
0 |
0.000 |
17 |
|
[NAG]D:1010 |
13 |
1 |
359 |
cf |
D |
x,y,z |
1_555 |
16 |
8 |
35657 |
153.0 |
3.9 |
0.338 |
2 |
0 |
0 |
0.000 |
| Average: |
153.2 |
3.9 |
0.345 |
2 |
0 |
0 |
0.000 |
| 11 |
18 |
|
[NAG]B:1010 |
13 |
1 |
357 |
cf |
B |
x,y,z |
1_555 |
22 |
9 |
35883 |
153.3 |
3.3 |
0.290 |
1 |
0 |
0 |
0.000 |
| 12 |
19 |
|
[NAG]B:1001 |
11 |
1 |
361 |
cf |
B |
x,y,z |
1_555 |
19 |
9 |
35883 |
153.0 |
4.6 |
0.504 |
0 |
0 |
0 |
0.000 |
| 13 |
20 |
|
[NAG]A:1010 |
12 |
1 |
355 |
cf |
A |
x,y,z |
1_555 |
19 |
10 |
35789 |
151.3 |
4.0 |
0.368 |
1 |
0 |
0 |
0.000 |
| 14 |
21 |
|
[NAG]A:1001 |
10 |
1 |
358 |
cf |
A |
x,y,z |
1_555 |
18 |
8 |
35789 |
149.1 |
4.6 |
0.573 |
0 |
0 |
0 |
0.000 |
22 |
|
[NAG]D:1001 |
11 |
1 |
360 |
cf |
D |
x,y,z |
1_555 |
17 |
7 |
35657 |
148.9 |
4.7 |
0.522 |
0 |
0 |
0 |
0.000 |
| Average: |
149.0 |
4.6 |
0.547 |
0 |
0 |
0 |
0.000 |
| 15 |
23 |
|
[NAG]D:1019 |
10 |
1 |
360 |
cf |
D |
x,y,z |
1_555 |
19 |
9 |
35657 |
145.5 |
4.1 |
0.512 |
1 |
0 |
0 |
0.000 |
| 16 |
24 |
|
[NAG]B:1017 |
10 |
1 |
360 |
cf |
B |
x,y,z |
1_555 |
20 |
9 |
35883 |
144.3 |
4.0 |
0.513 |
1 |
0 |
0 |
0.000 |
25 |
|
[NAG]A:1016 |
10 |
1 |
360 |
cf |
A |
x,y,z |
1_555 |
19 |
9 |
35789 |
141.2 |
3.8 |
0.476 |
1 |
0 |
0 |
0.000 |
| Average: |
142.8 |
3.9 |
0.495 |
1 |
0 |
0 |
0.000 |
| 17 |
26 |
|
[NAG]B:1012 |
10 |
1 |
361 |
cf |
B |
x,y,z |
1_555 |
18 |
8 |
35883 |
140.2 |
3.8 |
0.482 |
2 |
0 |
0 |
0.000 |
| 18 |
27 |
|
[NAG]C:1126 |
10 |
1 |
349 |
cf |
C |
x,y,z |
1_555 |
17 |
7 |
35792 |
136.8 |
3.3 |
0.485 |
1 |
0 |
0 |
0.000 |
28 |
|
[NAG]A:1018 |
10 |
1 |
350 |
cf |
A |
x,y,z |
1_555 |
16 |
7 |
35789 |
134.2 |
3.4 |
0.487 |
1 |
0 |
0 |
0.000 |
| Average: |
135.5 |
3.4 |
0.486 |
1 |
0 |
0 |
0.000 |
| 19 |
29 |
|
[NAG]C:1114 |
9 |
1 |
362 |
cf |
C |
x,y,z |
1_555 |
20 |
8 |
35792 |
136.3 |
3.6 |
0.493 |
1 |
0 |
0 |
0.000 |
30 |
|
[NAG]D:1013 |
9 |
1 |
361 |
cf |
D |
x,y,z |
1_555 |
19 |
8 |
35657 |
132.4 |
3.9 |
0.516 |
1 |
0 |
0 |
0.000 |
31 |
|
[NAG]A:1012 |
9 |
1 |
360 |
cf |
A |
x,y,z |
1_555 |
19 |
8 |
35789 |
130.1 |
3.5 |
0.484 |
0 |
0 |
0 |
0.000 |
| Average: |
132.9 |
3.7 |
0.497 |
1 |
0 |
0 |
0.000 |
| 20 |
32 |
|
[NAG]C:1120 |
9 |
1 |
357 |
cf |
C |
x,y,z |
1_555 |
16 |
8 |
35792 |
135.0 |
3.4 |
0.491 |
0 |
0 |
0 |
0.000 |
| 21 |
33 |
|
[NAG]B:1019 |
9 |
1 |
353 |
cf |
B |
x,y,z |
1_555 |
19 |
7 |
35883 |
132.3 |
3.9 |
0.541 |
0 |
0 |
0 |
0.000 |
| 22 |
34 |
|
[EDO]A:1032 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
28 |
9 |
35789 |
132.1 |
3.2 |
0.539 |
0 |
0 |
0 |
0.000 |
| 23 |
35 |
|
[NAG]C:1101 |
8 |
1 |
365 |
cf |
C |
x,y,z |
1_555 |
15 |
6 |
35792 |
126.0 |
4.1 |
0.607 |
0 |
0 |
0 |
0.000 |
| 24 |
36 |
|
[EDO]C:1144 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
23 |
9 |
35792 |
124.5 |
3.2 |
0.411 |
1 |
0 |
0 |
0.000 |
| 25 |
37 |
|
[NAG]D:1011 |
11 |
1 |
363 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
15 |
6 |
35789 |
120.1 |
2.1 |
0.262 |
2 |
0 |
0 |
0.000 |
| 26 |
38 |
|
[EDO]B:1033 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
23 |
12 |
35883 |
118.6 |
3.9 |
0.585 |
4 |
0 |
0 |
0.000 |
| 27 |
39 |
|
[EDO]D:1031 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
22 |
7 |
35657 |
118.6 |
3.4 |
0.441 |
1 |
0 |
0 |
0.000 |
| 28 |
40 |
|
[EDO]A:1034 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
22 |
9 |
35789 |
118.2 |
3.9 |
0.499 |
4 |
0 |
0 |
0.000 |
| 29 |
41 |
|
[EDO]C:1140 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
23 |
9 |
35792 |
118.1 |
3.5 |
0.484 |
2 |
0 |
0 |
0.000 |
| 30 |
42 |
|
[NAG]D:1021 |
10 |
1 |
362 |
cf |
D |
x,y,z |
1_555 |
20 |
7 |
35657 |
117.5 |
2.9 |
0.378 |
0 |
0 |
0 |
0.000 |
| 31 |
43 |
|
[NAG]B:1021 |
12 |
1 |
357 |
cf |
B |
x,y,z |
1_555 |
16 |
7 |
35883 |
117.2 |
3.4 |
0.290 |
0 |
0 |
0 |
0.000 |
| 32 |
44 |
|
[EDO]D:1029 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
35657 |
116.0 |
3.4 |
0.574 |
1 |
0 |
0 |
0.000 |
| 33 |
45 |
|
[EDO]C:1138 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
18 |
8 |
35792 |
113.5 |
3.3 |
0.477 |
1 |
0 |
0 |
0.000 |
| 34 |
46 |
|
[EDO]B:1032 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
10 |
35883 |
113.0 |
3.7 |
0.506 |
1 |
0 |
0 |
0.000 |
| 35 |
47 |
|
[EDO]A:1037 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
9 |
35789 |
111.9 |
2.4 |
0.379 |
2 |
0 |
0 |
0.000 |
| 36 |
48 |
|
[EDO]C:1141 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
20 |
7 |
35792 |
110.9 |
3.0 |
0.423 |
1 |
0 |
0 |
0.000 |
| 37 |
49 |
|
[EDO]A:1026 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
11 |
35789 |
110.7 |
3.6 |
0.494 |
3 |
0 |
0 |
0.000 |
| 38 |
50 |
|
[EDO]D:1027 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
18 |
11 |
35657 |
110.4 |
3.8 |
0.471 |
1 |
0 |
0 |
0.000 |
| 39 |
51 |
|
[EDO]A:1028 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
35789 |
110.2 |
4.0 |
0.660 |
2 |
0 |
0 |
0.000 |
| 40 |
52 |
|
[EDO]C:1136 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
18 |
10 |
35792 |
110.1 |
2.5 |
0.321 |
0 |
0 |
0 |
0.000 |
| 41 |
53 |
|
[EDO]C:1135 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
9 |
35792 |
109.2 |
3.9 |
0.543 |
4 |
0 |
0 |
0.000 |
| 42 |
54 |
|
[NAG]C:1128 |
7 |
1 |
355 |
cf |
C |
x,y,z |
1_555 |
12 |
4 |
35792 |
109.1 |
3.7 |
0.657 |
1 |
0 |
0 |
0.000 |
| 43 |
55 |
|
[EDO]A:1035 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
35789 |
108.4 |
3.0 |
0.442 |
5 |
0 |
0 |
0.000 |
| 44 |
56 |
|
[EDO]B:1028 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
35883 |
107.7 |
4.0 |
0.661 |
2 |
0 |
0 |
0.000 |
| 45 |
57 |
|
[EDO]A:1039 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
35789 |
107.5 |
3.6 |
0.537 |
3 |
0 |
0 |
0.000 |
| 46 |
58 |
|
[EDO]B:1026 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
7 |
35883 |
105.8 |
2.4 |
0.361 |
2 |
0 |
0 |
0.000 |
| 47 |
59 |
|
[EDO]A:1029 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
35789 |
105.8 |
3.8 |
0.600 |
3 |
0 |
0 |
0.000 |
| 48 |
60 |
|
[EDO]A:1027 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
35789 |
105.7 |
3.1 |
0.386 |
1 |
0 |
0 |
0.000 |
| 49 |
61 |
|
[EDO]B:1025 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
19 |
9 |
35883 |
105.3 |
4.1 |
0.617 |
2 |
0 |
0 |
0.000 |
| 50 |
62 |
|
[EDO]C:1142 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
35792 |
104.8 |
3.1 |
0.508 |
4 |
0 |
0 |
0.000 |
| 51 |
63 |
|
[NAG]A:1022 |
7 |
1 |
352 |
cf |
A |
x,y,z |
1_555 |
11 |
3 |
35789 |
103.7 |
2.6 |
0.493 |
0 |
0 |
0 |
0.000 |
| 52 |
64 |
|
[EDO]C:1146 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
16 |
9 |
35792 |
102.9 |
4.3 |
0.656 |
6 |
0 |
0 |
0.000 |
| 53 |
65 |
|
[EDO]B:1031 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
35883 |
100.9 |
4.1 |
0.604 |
3 |
0 |
0 |
0.000 |
| 54 |
66 |
|
[EDO]C:1143 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
35792 |
99.9 |
3.0 |
0.500 |
3 |
0 |
0 |
0.000 |
| 55 |
67 |
|
[EDO]A:1024 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
35789 |
99.8 |
2.1 |
0.339 |
5 |
0 |
0 |
0.000 |
| 56 |
68 |
|
[EDO]A:1030 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
35789 |
98.2 |
2.0 |
0.334 |
1 |
0 |
0 |
0.000 |
| 57 |
69 |
|
[EDO]A:1040 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
35789 |
98.0 |
4.1 |
0.638 |
2 |
0 |
0 |
0.000 |
| 58 |
70 |
|
[BMA]D:1007 |
9 |
1 |
291 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
35792 |
97.8 |
1.3 |
0.216 |
2 |
0 |
0 |
0.000 |
71 |
|
[BMA]C:1109 |
7 |
1 |
290 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
35657 |
86.5 |
1.8 |
0.385 |
0 |
0 |
0 |
0.000 |
| Average: |
92.2 |
1.6 |
0.300 |
1 |
0 |
0 |
0.000 |
| 59 |
72 |
|
[EDO]D:1028 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
35657 |
97.8 |
2.9 |
0.457 |
4 |
0 |
0 |
0.000 |
| 60 |
73 |
|
[EDO]C:1139 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
35792 |
97.1 |
3.1 |
0.468 |
5 |
0 |
0 |
0.000 |
| 61 |
74 |
|
[EDO]A:1033 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
35789 |
96.8 |
2.5 |
0.394 |
2 |
0 |
0 |
0.000 |
| 62 |
75 |
|
[NAG]C:1111 |
9 |
1 |
362 |
◊ |
B |
x,y,z |
1_555 |
17 |
6 |
35883 |
96.6 |
1.3 |
0.257 |
1 |
0 |
0 |
0.000 |
| 63 |
76 |
|
[EDO]B:1030 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
17 |
7 |
35883 |
96.1 |
3.1 |
0.508 |
4 |
0 |
0 |
0.000 |
| 64 |
77 |
|
[BMA]C:1130 |
8 |
1 |
295 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
16 |
6 |
35792 |
95.5 |
0.8 |
0.261 |
0 |
0 |
0 |
0.000 |
| 65 |
78 |
|
[NAG]D:1025 |
8 |
1 |
360 |
cf |
D |
x,y,z |
1_555 |
11 |
3 |
35657 |
94.8 |
3.2 |
0.493 |
1 |
0 |
0 |
0.000 |
| 66 |
79 |
|
[EDO]D:1030 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
35657 |
93.7 |
3.2 |
0.523 |
1 |
0 |
0 |
0.000 |
| 67 |
80 |
|
[NAG]D:1023 |
9 |
1 |
358 |
cf |
D |
x,y,z |
1_555 |
12 |
3 |
35657 |
92.2 |
3.1 |
0.415 |
0 |
0 |
0 |
0.000 |
| 68 |
81 |
|
[EDO]B:1027 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
18 |
7 |
35883 |
91.9 |
3.0 |
0.462 |
2 |
0 |
0 |
0.000 |
| 69 |
82 |
|
[BMA]C:1131 |
9 |
1 |
292 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
17 |
6 |
35792 |
90.9 |
1.4 |
0.299 |
0 |
0 |
0 |
0.000 |
| 70 |
83 |
|
[EDO]B:1023 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
35883 |
87.3 |
1.9 |
0.206 |
0 |
0 |
0 |
0.000 |
| 71 |
84 |
|
[NAG]D:1016 |
8 |
1 |
356 |
cf |
D |
x,y,z |
1_555 |
10 |
4 |
35657 |
86.6 |
3.1 |
0.495 |
0 |
0 |
0 |
0.000 |
| 72 |
85 |
|
[EDO]C:1145 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
35792 |
86.3 |
2.6 |
0.273 |
1 |
0 |
0 |
0.000 |
| 73 |
86 |
|
[NAG]B:1014 |
9 |
1 |
357 |
cf |
B |
x,y,z |
1_555 |
8 |
3 |
35883 |
86.2 |
3.1 |
0.457 |
0 |
0 |
0 |
0.000 |
| 74 |
87 |
|
[EDO]B:1029 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
35883 |
84.6 |
2.0 |
0.226 |
2 |
0 |
0 |
0.000 |
| 75 |
88 |
|
[EDO]B:1034 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
35883 |
84.6 |
1.6 |
0.170 |
1 |
0 |
0 |
0.000 |
| 76 |
89 |
|
[EDO]A:1031 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
35789 |
82.2 |
1.7 |
0.162 |
1 |
0 |
0 |
0.000 |
| 77 |
90 |
|
[NAG]D:1011 |
8 |
1 |
363 |
cf |
[NAG]D:1010 |
x,y,z |
1_555 |
8 |
1 |
359 |
82.0 |
2.5 |
0.119 |
1 |
0 |
0 |
0.000 |
| 78 |
91 |
|
[NAG]C:1117 |
8 |
1 |
356 |
cf |
C |
x,y,z |
1_555 |
9 |
2 |
35792 |
81.5 |
2.3 |
0.361 |
1 |
0 |
0 |
0.000 |
| 79 |
92 |
|
[NAG]A:1015 |
10 |
1 |
343 |
cf |
A |
x,y,z |
1_555 |
8 |
4 |
35789 |
80.8 |
2.2 |
0.153 |
1 |
0 |
0 |
0.000 |
| 80 |
93 |
|
[EDO]A:1025 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
35789 |
78.2 |
2.5 |
0.308 |
1 |
0 |
0 |
0.000 |
| 81 |
94 |
|
[EDO]A:1038 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
3 |
35789 |
78.1 |
1.6 |
0.204 |
0 |
0 |
0 |
0.000 |
| 82 |
95 |
|
[NAG]C:1111 |
9 |
1 |
362 |
cf |
[NAG]C:1110 |
x,y,z |
1_555 |
6 |
1 |
362 |
77.5 |
2.2 |
0.133 |
1 |
0 |
0 |
0.000 |
| 83 |
96 |
|
[NAG]C:1115 |
9 |
1 |
363 |
cf |
[NAG]C:1114 |
x,y,z |
1_555 |
6 |
1 |
362 |
76.9 |
1.9 |
0.105 |
1 |
0 |
0 |
0.000 |
97 |
|
[NAG]B:1006 |
9 |
1 |
358 |
cf |
[NAG]B:1005 |
x,y,z |
1_555 |
6 |
1 |
359 |
70.4 |
1.6 |
0.092 |
0 |
0 |
0 |
0.000 |
98 |
|
[NAG]A:1017 |
9 |
1 |
358 |
cf |
[NAG]A:1016 |
x,y,z |
1_555 |
6 |
1 |
360 |
66.4 |
1.2 |
0.080 |
0 |
0 |
0 |
0.000 |
| Average: |
71.2 |
1.6 |
0.092 |
0 |
0 |
0 |
0.000 |
| 84 |
99 |
|
[NAG]D:1017 |
9 |
1 |
354 |
cf |
D |
x,y,z |
1_555 |
6 |
3 |
35657 |
75.9 |
1.3 |
0.290 |
0 |
0 |
0 |
0.000 |
| 85 |
100 |
|
[EDO]A:1036 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
35789 |
75.2 |
1.7 |
0.246 |
2 |
0 |
0 |
0.000 |
| 86 |
101 |
|
[NAG]B:1015 |
9 |
1 |
362 |
cf |
[NAG]B:1014 |
x,y,z |
1_555 |
7 |
1 |
357 |
74.8 |
2.0 |
0.103 |
0 |
0 |
0 |
0.000 |
102 |
|
[NAG]D:1020 |
8 |
1 |
355 |
cf |
[NAG]D:1019 |
x,y,z |
1_555 |
6 |
1 |
360 |
69.9 |
1.9 |
0.117 |
0 |
0 |
0 |
0.000 |
| Average: |
72.4 |
1.9 |
0.110 |
0 |
0 |
0 |
0.000 |
| 87 |
103 |
|
[NAG]A:1002 |
9 |
1 |
363 |
cf |
[NAG]A:1001 |
x,y,z |
1_555 |
7 |
1 |
358 |
74.3 |
1.8 |
0.102 |
0 |
0 |
0 |
0.000 |
104 |
|
[NAG]A:1011 |
10 |
1 |
353 |
cf |
[NAG]A:1010 |
x,y,z |
1_555 |
7 |
1 |
355 |
72.9 |
1.7 |
0.080 |
0 |
0 |
0 |
0.000 |
| Average: |
73.6 |
1.8 |
0.091 |
0 |
0 |
0 |
0.000 |
| 88 |
105 |
|
[EDO]B:1024 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
35883 |
73.8 |
2.3 |
0.275 |
0 |
0 |
0 |
0.000 |
| 89 |
106 |
|
[NAG]B:1011 |
8 |
1 |
355 |
cf |
[NAG]B:1010 |
x,y,z |
1_555 |
7 |
1 |
357 |
72.6 |
1.8 |
0.104 |
0 |
0 |
0 |
0.000 |
| 90 |
107 |
|
[NAG]D:1022 |
9 |
1 |
359 |
cf |
[NAG]D:1021 |
x,y,z |
1_555 |
7 |
1 |
362 |
72.5 |
1.6 |
0.091 |
1 |
0 |
0 |
0.000 |
| 91 |
108 |
|
[NAG]C:1102 |
10 |
1 |
363 |
cf |
[NAG]C:1101 |
x,y,z |
1_555 |
8 |
1 |
365 |
71.9 |
2.4 |
0.091 |
0 |
0 |
0 |
0.000 |
| 92 |
109 |
|
[NAG]A:1013 |
10 |
1 |
362 |
cf |
[NAG]A:1012 |
x,y,z |
1_555 |
6 |
1 |
360 |
71.4 |
1.6 |
0.085 |
0 |
0 |
0 |
0.000 |
110 |
|
[NAG]C:1106 |
10 |
1 |
361 |
cf |
[NAG]C:1105 |
x,y,z |
1_555 |
6 |
1 |
359 |
70.8 |
1.6 |
0.090 |
0 |
0 |
0 |
0.000 |
111 |
|
[NAG]B:1002 |
8 |
1 |
359 |
cf |
[NAG]B:1001 |
x,y,z |
1_555 |
6 |
1 |
361 |
68.9 |
1.7 |
0.111 |
1 |
0 |
0 |
0.000 |
112 |
|
[NAG]A:1006 |
8 |
1 |
361 |
cf |
[NAG]A:1005 |
x,y,z |
1_555 |
6 |
1 |
360 |
68.8 |
1.4 |
0.101 |
0 |
0 |
0 |
0.000 |
113 |
|
[NAG]D:1005 |
9 |
1 |
361 |
cf |
[NAG]D:1004 |
x,y,z |
1_555 |
6 |
1 |
359 |
68.5 |
1.3 |
0.088 |
0 |
0 |
0 |
0.000 |
114 |
|
[NAG]C:1121 |
10 |
1 |
361 |
cf |
[NAG]C:1120 |
x,y,z |
1_555 |
6 |
1 |
357 |
68.2 |
1.4 |
0.072 |
0 |
0 |
0 |
0.000 |
115 |
|
[NAG]C:1129 |
9 |
1 |
359 |
cf |
[NAG]C:1128 |
x,y,z |
1_555 |
6 |
1 |
355 |
62.2 |
0.9 |
0.079 |
0 |
0 |
0 |
0.000 |
| Average: |
68.4 |
1.4 |
0.089 |
0 |
0 |
0 |
0.000 |
| 93 |
116 |
|
[NAG]C:1127 |
8 |
1 |
361 |
cf |
[NAG]C:1126 |
x,y,z |
1_555 |
5 |
1 |
349 |
71.0 |
1.5 |
0.130 |
1 |
0 |
0 |
0.000 |
117 |
|
[NAG]A:1019 |
8 |
1 |
354 |
cf |
[NAG]A:1018 |
x,y,z |
1_555 |
7 |
1 |
350 |
70.8 |
1.4 |
0.092 |
1 |
0 |
0 |
0.000 |
118 |
|
[NAG]B:1018 |
8 |
1 |
358 |
cf |
[NAG]B:1017 |
x,y,z |
1_555 |
7 |
1 |
360 |
70.1 |
1.8 |
0.108 |
0 |
0 |
0 |
0.000 |
| Average: |
70.7 |
1.6 |
0.110 |
1 |
0 |
0 |
0.000 |
| 94 |
119 |
|
D |
9 |
4 |
35657 |
◊ |
[BMA]A:1004 |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
1 |
291 |
70.8 |
0.8 |
0.300 |
0 |
0 |
0 |
0.000 |
| 95 |
120 |
|
[NAG]B:1013 |
9 |
1 |
354 |
cf |
[NAG]B:1012 |
x,y,z |
1_555 |
5 |
1 |
361 |
69.9 |
1.8 |
0.083 |
1 |
0 |
0 |
0.000 |
| 96 |
121 |
|
[NAG]C:1118 |
10 |
1 |
359 |
cf |
C |
x,y,z |
1_555 |
5 |
2 |
35792 |
69.7 |
2.1 |
0.280 |
1 |
0 |
0 |
0.000 |
| 97 |
122 |
|
[NAG]D:1002 |
10 |
1 |
352 |
cf |
[NAG]D:1001 |
x,y,z |
1_555 |
6 |
1 |
360 |
69.5 |
1.6 |
0.067 |
0 |
0 |
0 |
0.000 |
123 |
|
[NAG]C:1119 |
10 |
1 |
354 |
cf |
[NAG]C:1118 |
x,y,z |
1_555 |
6 |
1 |
359 |
69.4 |
1.5 |
0.065 |
0 |
0 |
0 |
0.000 |
| Average: |
69.5 |
1.5 |
0.066 |
0 |
0 |
0 |
0.000 |
| 98 |
124 |
|
[NAG]D:1010 |
9 |
1 |
359 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
11 |
3 |
35789 |
69.5 |
1.4 |
0.245 |
0 |
0 |
0 |
0.000 |
125 |
|
[NAG]C:1110 |
9 |
1 |
362 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
35883 |
64.8 |
0.9 |
0.208 |
1 |
0 |
0 |
0.000 |
| Average: |
67.1 |
1.2 |
0.227 |
1 |
0 |
0 |
0.000 |
| 99 |
126 |
|
[BMA]B:1008 |
6 |
1 |
289 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
35657 |
69.4 |
0.7 |
0.227 |
0 |
0 |
0 |
0.000 |
| 100 |
127 |
|
[BMA]B:1007 |
6 |
1 |
295 |
cf |
[NAG]B:1006 |
x,y,z |
1_555 |
6 |
1 |
358 |
69.0 |
1.6 |
0.143 |
0 |
0 |
0 |
0.000 |
| 101 |
128 |
|
[BMA]A:1020 |
6 |
1 |
290 |
cf |
[NAG]A:1019 |
x,y,z |
1_555 |
6 |
1 |
354 |
68.7 |
1.3 |
0.127 |
1 |
0 |
0 |
0.000 |
| 102 |
129 |
|
[NAG]D:1014 |
8 |
1 |
354 |
cf |
[NAG]D:1013 |
x,y,z |
1_555 |
5 |
1 |
361 |
68.2 |
1.3 |
0.092 |
1 |
0 |
0 |
0.000 |
| 103 |
130 |
|
[BMA]D:1015 |
7 |
1 |
287 |
cf |
[NAG]D:1014 |
x,y,z |
1_555 |
7 |
1 |
354 |
67.4 |
2.5 |
0.145 |
0 |
0 |
0 |
0.000 |
| 104 |
131 |
|
[BMA]B:1003 |
6 |
1 |
286 |
cf |
[NAG]B:1002 |
x,y,z |
1_555 |
4 |
1 |
359 |
66.7 |
1.4 |
0.166 |
0 |
0 |
0 |
0.000 |
| 105 |
132 |
|
[NAG]B:1020 |
8 |
1 |
358 |
cf |
[NAG]B:1019 |
x,y,z |
1_555 |
6 |
1 |
353 |
66.1 |
1.4 |
0.097 |
2 |
0 |
0 |
0.000 |
| 106 |
133 |
|
[NAG]D:1018 |
7 |
1 |
357 |
cf |
[NAG]D:1017 |
x,y,z |
1_555 |
7 |
1 |
354 |
64.8 |
1.5 |
0.126 |
1 |
0 |
0 |
0.000 |
| 107 |
134 |
|
[BMA]D:1008 |
5 |
1 |
287 |
cf |
[BMA]D:1006 |
x,y,z |
1_555 |
6 |
1 |
289 |
64.7 |
2.4 |
0.245 |
0 |
0 |
0 |
0.000 |
| 108 |
135 |
|
[BMA]C:1132 |
6 |
1 |
292 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
9 |
3 |
35792 |
64.6 |
2.2 |
0.507 |
0 |
0 |
0 |
0.000 |
| 109 |
136 |
|
[BMA]B:1009 |
6 |
1 |
287 |
cf |
[BMA]B:1007 |
x,y,z |
1_555 |
6 |
1 |
295 |
64.6 |
2.4 |
0.214 |
0 |
0 |
0 |
0.000 |
| 110 |
137 |
|
[NAG]D:1024 |
8 |
1 |
361 |
cf |
[NAG]D:1023 |
x,y,z |
1_555 |
6 |
1 |
358 |
64.2 |
1.2 |
0.085 |
0 |
0 |
0 |
0.000 |
| 111 |
138 |
|
[BMA]B:1016 |
5 |
1 |
291 |
cf |
[NAG]B:1015 |
x,y,z |
1_555 |
6 |
1 |
362 |
64.1 |
1.6 |
0.158 |
1 |
0 |
0 |
0.000 |
| 112 |
139 |
|
[BMA]C:1107 |
7 |
1 |
291 |
cf |
[NAG]C:1106 |
x,y,z |
1_555 |
6 |
1 |
361 |
63.7 |
1.6 |
0.133 |
0 |
0 |
0 |
0.000 |
140 |
|
[BMA]C:1130 |
6 |
1 |
295 |
cf |
[NAG]C:1129 |
x,y,z |
1_555 |
6 |
1 |
359 |
61.4 |
1.6 |
0.142 |
0 |
0 |
0 |
0.000 |
| Average: |
62.5 |
1.6 |
0.138 |
0 |
0 |
0 |
0.000 |
| 113 |
141 |
|
[BMA]A:1007 |
7 |
1 |
293 |
cf |
[NAG]A:1006 |
x,y,z |
1_555 |
6 |
1 |
361 |
62.7 |
1.1 |
0.105 |
1 |
0 |
0 |
0.000 |
142 |
|
[BMA]D:1006 |
7 |
1 |
289 |
cf |
[NAG]D:1005 |
x,y,z |
1_555 |
6 |
1 |
361 |
60.9 |
1.0 |
0.097 |
0 |
0 |
0 |
0.000 |
| Average: |
61.8 |
1.1 |
0.101 |
1 |
0 |
0 |
0.000 |
| 114 |
143 |
|
[BMA]D:1003 |
6 |
1 |
290 |
cf |
[NAG]D:1002 |
x,y,z |
1_555 |
9 |
1 |
352 |
62.3 |
1.3 |
0.064 |
0 |
0 |
0 |
0.000 |
| 115 |
144 |
|
[BMA]D:1012 |
5 |
1 |
292 |
cf |
[NAG]D:1011 |
x,y,z |
1_555 |
5 |
1 |
363 |
61.7 |
1.7 |
0.199 |
0 |
0 |
0 |
0.000 |
| 116 |
145 |
|
[BMA]A:1014 |
6 |
1 |
292 |
cf |
[NAG]A:1013 |
x,y,z |
1_555 |
6 |
1 |
362 |
61.7 |
1.6 |
0.151 |
0 |
0 |
0 |
0.000 |
| 117 |
146 |
|
D |
9 |
2 |
35657 |
◊ |
[NAG]B:1021 |
-x+1,y-1/2,-z+1/2 |
3_645 |
6 |
1 |
357 |
60.9 |
-0.2 |
0.164 |
0 |
0 |
0 |
0.000 |
| 118 |
147 |
|
[BMA]A:1003 |
5 |
1 |
292 |
cf |
[NAG]A:1002 |
x,y,z |
1_555 |
5 |
1 |
363 |
60.8 |
1.7 |
0.175 |
0 |
0 |
0 |
0.000 |
| 119 |
148 |
|
[BMA]C:1123 |
4 |
1 |
285 |
cf |
[BMA]C:1122 |
x,y,z |
1_555 |
7 |
1 |
292 |
60.8 |
2.1 |
0.200 |
0 |
0 |
0 |
0.000 |
| 120 |
149 |
|
[BMA]C:1104 |
4 |
1 |
289 |
cf |
[BMA]C:1103 |
x,y,z |
1_555 |
6 |
1 |
289 |
60.5 |
2.6 |
0.249 |
0 |
0 |
0 |
0.000 |
| 121 |
150 |
|
[BMA]C:1116 |
6 |
1 |
291 |
cf |
[NAG]C:1115 |
x,y,z |
1_555 |
5 |
1 |
363 |
60.4 |
1.5 |
0.148 |
0 |
0 |
0 |
0.000 |
| 122 |
151 |
|
[BMA]C:1122 |
7 |
1 |
292 |
cf |
[NAG]C:1121 |
x,y,z |
1_555 |
6 |
1 |
361 |
60.3 |
1.0 |
0.074 |
0 |
0 |
0 |
0.000 |
| 123 |
152 |
|
[BMA]C:1112 |
7 |
1 |
292 |
cf |
[NAG]C:1111 |
x,y,z |
1_555 |
5 |
1 |
362 |
60.0 |
1.1 |
0.108 |
0 |
0 |
0 |
0.000 |
| 124 |
153 |
|
D |
6 |
3 |
35657 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
35792 |
59.9 |
-0.7 |
0.326 |
2 |
0 |
0 |
0.000 |
| 125 |
154 |
|
[BMA]D:1009 |
6 |
1 |
290 |
cf |
[BMA]D:1008 |
x,y,z |
1_555 |
6 |
1 |
287 |
59.5 |
1.7 |
0.164 |
0 |
0 |
0 |
0.000 |
| 126 |
155 |
|
[NAG]D:1020 |
3 |
1 |
355 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
35657 |
59.3 |
1.1 |
0.552 |
0 |
0 |
0 |
0.000 |
| 127 |
156 |
|
[BMA]C:1103 |
4 |
1 |
289 |
cf |
[NAG]C:1102 |
x,y,z |
1_555 |
7 |
1 |
363 |
58.6 |
2.0 |
0.171 |
0 |
0 |
0 |
0.000 |
| 128 |
157 |
|
[BMA]D:1009 |
8 |
1 |
290 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
35792 |
58.4 |
2.3 |
0.353 |
1 |
0 |
0 |
0.000 |
| 129 |
158 |
|
[EDO]C:1137 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
35792 |
58.0 |
1.7 |
0.805 |
1 |
0 |
0 |
0.000 |
| 130 |
159 |
|
[BMA]C:1131 |
8 |
1 |
292 |
f |
[NAG]C:1129 |
x,y,z |
1_555 |
5 |
1 |
359 |
57.8 |
1.8 |
0.142 |
0 |
0 |
0 |
0.000 |
| 131 |
160 |
|
[BMA]C:1131 |
6 |
1 |
292 |
cf |
[BMA]C:1130 |
x,y,z |
1_555 |
6 |
1 |
295 |
57.7 |
1.4 |
0.154 |
1 |
0 |
0 |
0.000 |
| 132 |
161 |
|
[BMA]C:1125 |
6 |
1 |
290 |
cf |
[BMA]C:1122 |
x,y,z |
1_555 |
5 |
1 |
292 |
57.3 |
2.4 |
0.243 |
0 |
0 |
0 |
0.000 |
| 133 |
162 |
|
[BMA]C:1113 |
4 |
1 |
291 |
cf |
[BMA]C:1112 |
x,y,z |
1_555 |
6 |
1 |
292 |
56.5 |
2.6 |
0.291 |
0 |
0 |
0 |
0.000 |
| 134 |
163 |
|
[BMA]B:1004 |
6 |
1 |
288 |
cf |
[BMA]B:1003 |
x,y,z |
1_555 |
4 |
1 |
286 |
56.4 |
1.9 |
0.216 |
0 |
0 |
0 |
0.000 |
| 135 |
164 |
|
[BMA]C:1124 |
4 |
1 |
292 |
cf |
[BMA]C:1123 |
x,y,z |
1_555 |
6 |
1 |
285 |
56.2 |
2.6 |
0.296 |
0 |
0 |
0 |
0.000 |
| 136 |
165 |
|
[BMA]C:1109 |
4 |
1 |
290 |
cf |
[BMA]C:1107 |
x,y,z |
1_555 |
5 |
1 |
291 |
56.1 |
2.7 |
0.374 |
0 |
0 |
0 |
0.000 |
| 137 |
166 |
|
[NAG]B:1018 |
5 |
1 |
358 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
35883 |
55.9 |
1.8 |
0.534 |
0 |
0 |
0 |
0.000 |
| 138 |
167 |
|
[BMA]C:1108 |
7 |
1 |
292 |
cf |
[BMA]C:1107 |
x,y,z |
1_555 |
4 |
1 |
291 |
55.7 |
1.8 |
0.174 |
0 |
0 |
0 |
0.000 |
| 139 |
168 |
|
[BMA]D:1007 |
4 |
1 |
291 |
cf |
[BMA]D:1006 |
x,y,z |
1_555 |
5 |
1 |
289 |
55.6 |
2.5 |
0.313 |
0 |
0 |
0 |
0.000 |
| 140 |
169 |
|
[BMA]B:1008 |
6 |
1 |
289 |
cf |
[BMA]B:1007 |
x,y,z |
1_555 |
5 |
1 |
295 |
55.4 |
2.2 |
0.254 |
1 |
0 |
0 |
0.000 |
| 141 |
170 |
|
[BMA]C:1123 |
7 |
1 |
285 |
f |
[NAG]C:1121 |
x,y,z |
1_555 |
7 |
1 |
361 |
54.9 |
1.4 |
0.095 |
1 |
0 |
0 |
0.000 |
| 142 |
171 |
|
[BMA]A:1004 |
6 |
1 |
291 |
cf |
[BMA]A:1003 |
x,y,z |
1_555 |
6 |
1 |
292 |
54.8 |
2.7 |
0.236 |
0 |
0 |
0 |
0.000 |
| 143 |
172 |
|
[BMA]A:1009 |
6 |
1 |
285 |
cf |
[BMA]A:1007 |
x,y,z |
1_555 |
5 |
1 |
293 |
54.3 |
2.4 |
0.261 |
0 |
0 |
0 |
0.000 |
| 144 |
173 |
|
[BMA]A:1020 |
6 |
1 |
290 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
35792 |
53.8 |
0.6 |
0.299 |
0 |
0 |
0 |
0.000 |
| 145 |
174 |
|
[BMA]A:1021 |
6 |
1 |
291 |
cf |
[BMA]A:1020 |
x,y,z |
1_555 |
4 |
1 |
290 |
52.8 |
2.0 |
0.263 |
0 |
0 |
0 |
0.000 |
| 146 |
175 |
|
[BMA]A:1008 |
4 |
1 |
290 |
cf |
[BMA]A:1007 |
x,y,z |
1_555 |
3 |
1 |
293 |
52.6 |
2.3 |
0.388 |
0 |
0 |
0 |
0.000 |
| 147 |
176 |
|
[NAG]C:1121 |
6 |
1 |
361 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
35792 |
52.0 |
1.4 |
0.385 |
0 |
0 |
0 |
0.000 |
| 148 |
177 |
|
[BMA]A:1008 |
5 |
1 |
290 |
f |
[NAG]A:1006 |
x,y,z |
1_555 |
4 |
1 |
361 |
51.8 |
1.7 |
0.227 |
1 |
0 |
0 |
0.000 |
| 149 |
178 |
|
[BMA]B:1009 |
6 |
1 |
287 |
f |
[NAG]B:1006 |
x,y,z |
1_555 |
7 |
1 |
358 |
51.6 |
1.4 |
0.114 |
0 |
0 |
0 |
0.000 |
| 150 |
179 |
|
[BMA]C:1133 |
4 |
1 |
288 |
cf |
[BMA]C:1131 |
x,y,z |
1_555 |
5 |
1 |
292 |
51.1 |
2.4 |
0.312 |
0 |
0 |
0 |
0.000 |
| 151 |
180 |
|
[NAG]A:1002 |
5 |
1 |
363 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
35789 |
50.9 |
0.5 |
0.286 |
0 |
0 |
0 |
0.000 |
| 152 |
181 |
|
[ZN]D:1026 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
35657 |
50.7 |
-38.7 |
0.000 |
0 |
0 |
0 |
0.000 |
182 |
|
[ZN]B:1022 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
35883 |
50.6 |
-37.6 |
0.000 |
0 |
0 |
0 |
0.000 |
183 |
|
[ZN]C:1134 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
35792 |
50.4 |
-37.7 |
0.000 |
0 |
0 |
0 |
0.000 |
184 |
|
[ZN]A:1023 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
35789 |
50.1 |
-37.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
50.5 |
-37.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 153 |
185 |
|
C |
4 |
3 |
35792 |
◊ |
[BMA]A:1007 |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
1 |
293 |
50.0 |
-0.7 |
0.074 |
0 |
0 |
0 |
0.000 |
| 154 |
186 |
|
[NAG]D:1002 |
4 |
1 |
352 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
35657 |
49.6 |
1.0 |
0.429 |
1 |
0 |
0 |
0.000 |
| 155 |
187 |
|
[EDO]B:1027 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
5 |
1 |
35792 |
49.0 |
1.0 |
0.662 |
1 |
0 |
0 |
0.000 |
| 156 |
188 |
|
[BMA]C:1132 |
6 |
1 |
292 |
cf |
[BMA]C:1131 |
x,y,z |
1_555 |
4 |
1 |
292 |
47.4 |
2.0 |
0.246 |
0 |
0 |
0 |
0.000 |
| 157 |
189 |
|
C |
12 |
6 |
35792 |
◊ |
[BMA]B:1016 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
291 |
47.3 |
1.4 |
0.486 |
0 |
0 |
0 |
0.000 |
| 158 |
190 |
|
[BMA]C:1112 |
5 |
1 |
292 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
35883 |
46.7 |
0.6 |
0.219 |
0 |
0 |
0 |
0.000 |
| 159 |
191 |
|
[BMA]A:1021 |
5 |
1 |
291 |
f |
[NAG]A:1019 |
x,y,z |
1_555 |
6 |
1 |
354 |
43.0 |
1.5 |
0.150 |
0 |
0 |
0 |
0.000 |
| 160 |
192 |
|
[BMA]C:1133 |
5 |
1 |
288 |
f |
[NAG]C:1129 |
x,y,z |
1_555 |
4 |
1 |
359 |
42.1 |
2.5 |
0.370 |
0 |
0 |
0 |
0.000 |
| 161 |
193 |
|
[NAG]A:1019 |
6 |
1 |
354 |
f |
A |
x,y,z |
1_555 |
4 |
2 |
35789 |
41.0 |
1.1 |
0.293 |
1 |
0 |
0 |
0.000 |
194 |
|
[NAG]C:1127 |
4 |
1 |
361 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
35792 |
37.6 |
1.5 |
0.502 |
0 |
0 |
0 |
0.000 |
| Average: |
39.3 |
1.3 |
0.398 |
1 |
0 |
0 |
0.000 |
| 162 |
195 |
|
[BMA]B:1007 |
5 |
1 |
295 |
◊ |
D |
x,y,z |
1_555 |
3 |
3 |
35657 |
41.0 |
-0.6 |
0.107 |
0 |
0 |
0 |
0.000 |
| 163 |
196 |
|
[BMA]C:1104 |
6 |
1 |
289 |
f |
C |
x,y,z |
1_555 |
4 |
1 |
35792 |
40.5 |
1.6 |
0.370 |
0 |
0 |
0 |
0.000 |
| 164 |
197 |
|
C |
7 |
2 |
35792 |
◊ |
[BMA]A:1009 |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
1 |
285 |
40.4 |
0.2 |
0.199 |
0 |
0 |
0 |
0.000 |
| 165 |
198 |
|
D |
7 |
2 |
35657 |
◊ |
[BMA]D:1003 |
x-1/2,-y-1/2,-z+1 |
4_446 |
4 |
1 |
290 |
40.1 |
1.3 |
0.467 |
0 |
0 |
0 |
0.000 |
| 166 |
199 |
|
[NAG]B:1001 |
4 |
1 |
361 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
35792 |
39.5 |
0.7 |
0.405 |
0 |
0 |
0 |
0.000 |
| 167 |
200 |
|
[EDO]B:1034 |
3 |
1 |
184 |
f |
[NAG]D:1016 |
x,y,z |
1_555 |
4 |
1 |
356 |
38.3 |
2.2 |
0.572 |
0 |
0 |
0 |
0.000 |
| 168 |
201 |
|
[BMA]C:1123 |
6 |
1 |
285 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
35789 |
38.1 |
1.4 |
0.412 |
0 |
0 |
0 |
0.000 |
| 169 |
202 |
|
[BMA]B:1009 |
3 |
1 |
287 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
35657 |
37.9 |
0.8 |
0.493 |
0 |
0 |
0 |
0.000 |
| 170 |
203 |
|
[BMA]D:1012 |
4 |
1 |
292 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
8 |
5 |
35789 |
37.7 |
0.6 |
0.336 |
0 |
0 |
0 |
0.000 |
| 171 |
204 |
|
[BMA]C:1113 |
6 |
1 |
291 |
◊ |
B |
x,y,z |
1_555 |
5 |
4 |
35883 |
37.5 |
0.4 |
0.247 |
0 |
0 |
0 |
0.000 |
| 172 |
205 |
|
[BMA]D:1006 |
5 |
1 |
289 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
35792 |
36.7 |
-0.4 |
0.164 |
0 |
0 |
0 |
0.000 |
| 173 |
206 |
|
[NAG]A:1017 |
5 |
1 |
358 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
35789 |
36.5 |
1.2 |
0.423 |
0 |
0 |
0 |
0.000 |
| 174 |
207 |
|
[NAG]B:1002 |
6 |
1 |
359 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
35792 |
35.6 |
1.4 |
0.366 |
0 |
0 |
0 |
0.000 |
| 175 |
208 |
|
[BMA]D:1008 |
4 |
1 |
287 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
35792 |
35.6 |
0.7 |
0.387 |
0 |
0 |
0 |
0.000 |
| 176 |
209 |
|
D |
5 |
2 |
35657 |
◊ |
[NAG]A:1001 |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
1 |
358 |
35.2 |
0.6 |
0.304 |
1 |
0 |
0 |
0.000 |
| 177 |
210 |
|
[NAG]D:1016 |
6 |
1 |
356 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
35883 |
34.9 |
0.6 |
0.220 |
0 |
0 |
0 |
0.000 |
| 178 |
211 |
|
[EDO]A:1039 |
2 |
1 |
183 |
f |
[EDO]A:1026 |
x,y,z |
1_555 |
2 |
1 |
184 |
34.2 |
1.5 |
1.000 |
1 |
0 |
0 |
0.000 |
| 179 |
212 |
|
[NAG]C:1102 |
3 |
1 |
363 |
f |
C |
x,y,z |
1_555 |
4 |
3 |
35792 |
34.1 |
0.5 |
0.314 |
0 |
0 |
0 |
0.000 |
| 180 |
213 |
|
[EDO]A:1033 |
2 |
1 |
185 |
f |
[EDO]A:1027 |
x,y,z |
1_555 |
2 |
1 |
184 |
34.0 |
0.9 |
1.000 |
2 |
0 |
0 |
0.000 |
| 181 |
214 |
|
[BMA]A:1021 |
3 |
1 |
291 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
35789 |
33.9 |
0.8 |
0.501 |
1 |
0 |
0 |
0.000 |
| 182 |
215 |
|
[BMA]C:1107 |
5 |
1 |
291 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
35657 |
33.4 |
0.6 |
0.315 |
0 |
0 |
0 |
0.000 |
| 183 |
216 |
|
[NAG]C:1117 |
3 |
1 |
356 |
◊ |
[EDO]A:1031 |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
184 |
32.8 |
1.6 |
0.540 |
0 |
0 |
0 |
0.000 |
| 184 |
217 |
|
[NAG]C:1117 |
5 |
1 |
356 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
2 |
35789 |
32.2 |
-0.1 |
0.134 |
0 |
0 |
0 |
0.000 |
| 185 |
218 |
|
[BMA]C:1125 |
4 |
1 |
290 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
35792 |
31.8 |
-0.3 |
0.161 |
0 |
0 |
0 |
0.000 |
| 186 |
219 |
|
[BMA]B:1004 |
4 |
1 |
288 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
35792 |
30.7 |
0.6 |
0.294 |
0 |
0 |
0 |
0.000 |
| 187 |
220 |
|
[BMA]C:1133 |
3 |
1 |
288 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
35789 |
30.3 |
0.9 |
0.467 |
0 |
0 |
0 |
0.000 |
| 188 |
221 |
|
[BMA]C:1122 |
2 |
1 |
292 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
35789 |
30.1 |
0.7 |
0.507 |
1 |
0 |
0 |
0.000 |
| 189 |
222 |
|
[EDO]D:1030 |
2 |
1 |
184 |
f |
[EDO]D:1029 |
x,y,z |
1_555 |
2 |
1 |
185 |
30.0 |
1.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 190 |
223 |
|
[EDO]B:1030 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
35789 |
28.9 |
1.2 |
0.939 |
0 |
0 |
0 |
0.000 |
| 191 |
224 |
|
[BMA]C:1108 |
2 |
1 |
292 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
35657 |
28.7 |
0.6 |
0.442 |
0 |
0 |
0 |
0.000 |
| 192 |
225 |
|
[NAG]B:1020 |
4 |
1 |
358 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
35883 |
28.4 |
0.9 |
0.391 |
1 |
0 |
0 |
0.000 |
| 193 |
226 |
|
[NAG]B:1002 |
4 |
1 |
359 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
35883 |
27.5 |
0.4 |
0.333 |
0 |
0 |
0 |
0.000 |
| 194 |
227 |
|
[BMA]C:1124 |
4 |
1 |
292 |
f |
[BMA]C:1122 |
x,y,z |
1_555 |
6 |
1 |
292 |
23.8 |
0.9 |
0.138 |
0 |
0 |
0 |
0.000 |
| 195 |
228 |
|
C |
3 |
1 |
35792 |
◊ |
[NAG]B:1013 |
-x+1,y-1/2,-z+1/2 |
3_645 |
1 |
1 |
354 |
23.6 |
0.9 |
0.733 |
0 |
0 |
0 |
0.000 |
| 196 |
229 |
|
[BMA]C:1124 |
3 |
1 |
292 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
35792 |
23.6 |
0.3 |
0.383 |
0 |
0 |
0 |
0.000 |
| 197 |
230 |
|
[BMA]C:1132 |
5 |
1 |
292 |
f |
[NAG]C:1129 |
x,y,z |
1_555 |
4 |
1 |
359 |
23.3 |
0.1 |
0.110 |
0 |
0 |
0 |
0.000 |
| 198 |
231 |
|
[BMA]C:1132 |
3 |
1 |
292 |
f |
[BMA]C:1130 |
x,y,z |
1_555 |
4 |
1 |
295 |
22.7 |
0.3 |
0.173 |
0 |
0 |
0 |
0.000 |
| 199 |
232 |
|
D |
3 |
2 |
35657 |
◊ |
[NAG]A:1002 |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
1 |
363 |
21.2 |
0.9 |
0.395 |
0 |
0 |
0 |
0.000 |
| 200 |
233 |
|
[EDO]B:1034 |
2 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
35657 |
19.8 |
0.7 |
0.832 |
0 |
0 |
0 |
0.000 |
| 201 |
234 |
|
[BMA]C:1113 |
3 |
1 |
291 |
◊ |
[BMA]B:1004 |
x,y,z |
1_555 |
4 |
1 |
288 |
18.5 |
0.6 |
0.181 |
0 |
0 |
0 |
0.000 |
| 202 |
235 |
|
C |
3 |
1 |
35792 |
◊ |
[NAG]B:1015 |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
362 |
18.2 |
0.4 |
0.387 |
0 |
0 |
0 |
0.000 |
| 203 |
236 |
|
[BMA]C:1125 |
4 |
1 |
290 |
f |
[NAG]C:1121 |
x,y,z |
1_555 |
3 |
1 |
361 |
17.9 |
0.4 |
0.158 |
0 |
0 |
0 |
0.000 |
| 204 |
237 |
|
[BMA]C:1133 |
5 |
1 |
288 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
3 |
3 |
35792 |
15.8 |
-0.0 |
0.190 |
0 |
0 |
0 |
0.000 |
| 205 |
238 |
|
[NAG]D:1005 |
6 |
1 |
361 |
f |
D |
x,y,z |
1_555 |
3 |
2 |
35657 |
15.7 |
0.5 |
0.247 |
0 |
0 |
0 |
0.000 |
239 |
|
[NAG]A:1006 |
4 |
1 |
361 |
f |
A |
x,y,z |
1_555 |
2 |
2 |
35789 |
11.2 |
0.4 |
0.312 |
0 |
0 |
0 |
0.000 |
240 |
|
[NAG]C:1106 |
5 |
1 |
361 |
f |
C |
x,y,z |
1_555 |
3 |
3 |
35792 |
10.8 |
0.3 |
0.256 |
0 |
0 |
0 |
0.000 |
| Average: |
12.6 |
0.4 |
0.271 |
0 |
0 |
0 |
0.000 |
| 206 |
241 |
|
[NAG]B:1006 |
4 |
1 |
358 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
35883 |
15.6 |
0.6 |
0.335 |
0 |
0 |
0 |
0.000 |
| 207 |
242 |
|
[EDO]D:1030 |
2 |
1 |
184 |
f |
[NAG]D:1019 |
x,y,z |
1_555 |
2 |
1 |
360 |
15.5 |
0.6 |
0.606 |
0 |
0 |
0 |
0.000 |
| 208 |
243 |
|
[BMA]A:1021 |
4 |
1 |
291 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
35792 |
15.5 |
0.3 |
0.278 |
0 |
0 |
0 |
0.000 |
| 209 |
244 |
|
C |
4 |
3 |
35792 |
◊ |
[EDO]A:1031 |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
184 |
13.6 |
0.4 |
0.831 |
0 |
0 |
0 |
0.000 |
| 210 |
245 |
|
[EDO]C:1145 |
2 |
1 |
184 |
f |
[EDO]C:1144 |
x,y,z |
1_555 |
2 |
1 |
184 |
13.6 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 211 |
246 |
|
[BMA]C:1113 |
3 |
1 |
291 |
f |
[NAG]C:1111 |
x,y,z |
1_555 |
2 |
1 |
362 |
13.1 |
0.2 |
0.220 |
0 |
0 |
0 |
0.000 |
| 212 |
247 |
|
[BMA]D:1008 |
2 |
1 |
287 |
f |
[NAG]D:1005 |
x,y,z |
1_555 |
2 |
1 |
361 |
12.3 |
0.5 |
0.232 |
0 |
0 |
0 |
0.000 |
| 213 |
248 |
|
D |
1 |
1 |
35657 |
◊ |
[NAG]B:1020 |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
358 |
11.0 |
0.8 |
0.443 |
0 |
0 |
0 |
0.000 |
| 214 |
249 |
|
C |
2 |
2 |
35792 |
◊ |
[BMA]A:1008 |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
290 |
10.9 |
0.2 |
0.278 |
0 |
0 |
0 |
0.000 |
| 215 |
250 |
|
[BMA]A:1009 |
2 |
1 |
285 |
f |
[NAG]A:1006 |
x,y,z |
1_555 |
2 |
1 |
361 |
10.9 |
0.2 |
0.232 |
0 |
0 |
0 |
0.000 |
| 216 |
251 |
|
[BMA]A:1004 |
1 |
1 |
291 |
f |
[NAG]A:1002 |
x,y,z |
1_555 |
1 |
1 |
363 |
9.1 |
0.1 |
0.197 |
0 |
0 |
0 |
0.000 |
| 217 |
252 |
|
[BMA]D:1009 |
1 |
1 |
290 |
f |
[BMA]D:1006 |
x,y,z |
1_555 |
3 |
1 |
289 |
8.4 |
0.3 |
0.227 |
0 |
0 |
0 |
0.000 |
| 218 |
253 |
|
[BMA]C:1124 |
2 |
1 |
292 |
f |
[NAG]C:1121 |
x,y,z |
1_555 |
1 |
1 |
361 |
8.3 |
0.3 |
0.275 |
0 |
0 |
0 |
0.000 |
| 219 |
254 |
|
[BMA]C:1109 |
3 |
1 |
290 |
f |
[NAG]C:1106 |
x,y,z |
1_555 |
1 |
1 |
361 |
8.1 |
0.0 |
0.172 |
0 |
0 |
0 |
0.000 |
| 220 |
255 |
|
[NAG]D:1022 |
1 |
1 |
359 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
35657 |
6.8 |
-0.0 |
0.332 |
0 |
0 |
0 |
0.000 |
| 221 |
256 |
|
[BMA]C:1104 |
2 |
1 |
289 |
f |
[NAG]C:1102 |
x,y,z |
1_555 |
1 |
1 |
363 |
6.3 |
-0.0 |
0.194 |
0 |
0 |
0 |
0.000 |
| 222 |
257 |
|
[BMA]C:1113 |
2 |
1 |
291 |
◊ |
[BMA]B:1003 |
x,y,z |
1_555 |
2 |
1 |
286 |
5.8 |
-0.0 |
0.238 |
0 |
0 |
0 |
0.000 |
| 223 |
258 |
|
[BMA]C:1122 |
3 |
1 |
292 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
35792 |
5.6 |
0.2 |
0.336 |
0 |
0 |
0 |
0.000 |
| 224 |
259 |
|
[BMA]C:1133 |
3 |
1 |
288 |
f |
[BMA]C:1130 |
x,y,z |
1_555 |
1 |
1 |
295 |
5.6 |
0.2 |
0.170 |
0 |
0 |
0 |
0.000 |
| 225 |
260 |
|
[BMA]B:1004 |
1 |
1 |
288 |
f |
[NAG]B:1002 |
x,y,z |
1_555 |
1 |
1 |
359 |
4.7 |
0.2 |
0.228 |
0 |
0 |
0 |
0.000 |
| 226 |
261 |
|
[BMA]C:1108 |
1 |
1 |
292 |
f |
[NAG]C:1106 |
x,y,z |
1_555 |
1 |
1 |
361 |
4.6 |
0.2 |
0.161 |
0 |
0 |
0 |
0.000 |
| 227 |
262 |
|
[NAG]C:1111 |
1 |
1 |
362 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
35792 |
4.5 |
0.1 |
0.331 |
0 |
0 |
0 |
0.000 |
| 228 |
263 |
|
[NAG]C:1119 |
1 |
1 |
354 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
35792 |
4.1 |
0.2 |
0.380 |
0 |
0 |
0 |
0.000 |
| 229 |
264 |
|
[BMA]B:1008 |
1 |
1 |
289 |
f |
[NAG]B:1006 |
x,y,z |
1_555 |
1 |
1 |
358 |
4.0 |
0.2 |
0.228 |
0 |
0 |
0 |
0.000 |
| 230 |
265 |
|
[NAG]B:1011 |
2 |
1 |
355 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
35883 |
3.9 |
-0.0 |
0.318 |
0 |
0 |
0 |
0.000 |
| 231 |
266 |
|
A |
2 |
1 |
35789 |
◊ |
[NAG]B:1017 |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
360 |
3.5 |
0.1 |
0.370 |
0 |
0 |
0 |
0.000 |
| 232 |
267 |
|
[NAG]A:1011 |
1 |
1 |
353 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
35789 |
3.4 |
-0.0 |
0.223 |
0 |
0 |
0 |
0.000 |
| 233 |
268 |
|
[BMA]D:1007 |
3 |
1 |
291 |
f |
[NAG]D:1005 |
x,y,z |
1_555 |
1 |
1 |
361 |
2.4 |
0.0 |
0.125 |
0 |
0 |
0 |
0.000 |
| 234 |
269 |
|
[NAG]D:1011 |
1 |
1 |
363 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
35657 |
1.8 |
0.0 |
0.320 |
0 |
0 |
0 |
0.000 |
| 235 |
270 |
|
[BMA]C:1132 |
1 |
1 |
292 |
f |
[NAG]C:1128 |
x,y,z |
1_555 |
1 |
1 |
355 |
1.5 |
0.1 |
0.197 |
0 |
0 |
0 |
0.000 |
| 236 |
271 |
|
[BMA]C:1124 |
1 |
1 |
292 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
35789 |
1.4 |
0.1 |
0.365 |
0 |
0 |
0 |
0.000 |
| 237 |
272 |
|
[BMA]C:1109 |
1 |
1 |
290 |
f |
[BMA]C:1108 |
x,y,z |
1_555 |
1 |
1 |
292 |
0.6 |
0.0 |
0.182 |
0 |
0 |
0 |
0.000 |
| 238 |
273 |
|
[EDO]A:1040 |
1 |
1 |
184 |
f |
[EDO]A:1033 |
x,y,z |
1_555 |
1 |
1 |
185 |
0.3 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 239 |
274 |
|
A |
1 |
1 |
35789 |
f |
[EDO]C:1146 |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
185 |
0.1 |
0.0 |
0.814 |
0 |
0 |
0 |
0.000 |
|