| ## |
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 |
|
B |
384 |
96 |
17068 |
◊ |
A |
x,y,z |
1_555 |
375 |
97 |
17143 |
3568.1 |
-19.5 |
0.598 |
70 |
30 |
0 |
0.522 |
2 |
|
F |
378 |
95 |
17169 |
◊ |
E |
x,y,z |
1_555 |
376 |
96 |
17298 |
3542.6 |
-16.9 |
0.615 |
74 |
29 |
0 |
0.522 |
3 |
|
D |
382 |
95 |
17153 |
◊ |
C |
x,y,z |
1_555 |
377 |
94 |
17203 |
3535.6 |
-19.9 |
0.581 |
72 |
30 |
0 |
0.522 |
4 |
|
H |
383 |
95 |
17217 |
◊ |
G |
x,y,z |
1_555 |
377 |
94 |
17210 |
3503.8 |
-19.0 |
0.564 |
68 |
28 |
0 |
0.522 |
| Average: |
3537.5 |
-18.8 |
0.590 |
71 |
29 |
0 |
0.522 |
| 2 |
5 |
|
G |
299 |
77 |
17210 |
◊ |
F |
x,y,z |
1_555 |
307 |
79 |
17169 |
2915.5 |
-12.4 |
0.619 |
50 |
6 |
0 |
0.391 |
6 |
|
C |
305 |
78 |
17203 |
◊ |
A |
x,y,z |
1_555 |
316 |
80 |
17143 |
2914.5 |
-12.0 |
0.646 |
51 |
6 |
0 |
0.391 |
7 |
|
H |
313 |
81 |
17217 |
◊ |
D |
x,y,z |
1_555 |
308 |
78 |
17153 |
2910.9 |
-11.9 |
0.707 |
52 |
6 |
0 |
0.391 |
8 |
|
E |
312 |
82 |
17298 |
◊ |
B |
x,y,z |
1_555 |
304 |
77 |
17068 |
2905.1 |
-11.3 |
0.682 |
50 |
6 |
0 |
0.391 |
| Average: |
2911.5 |
-11.9 |
0.664 |
51 |
6 |
0 |
0.391 |
| 3 |
9 |
|
G |
41 |
12 |
17210 |
◊ |
E |
x,y,z |
1_555 |
30 |
9 |
17298 |
321.1 |
2.2 |
0.805 |
3 |
7 |
0 |
0.009 |
10 |
|
E |
40 |
12 |
17298 |
◊ |
A |
x,y,z |
1_555 |
30 |
7 |
17143 |
311.0 |
1.3 |
0.742 |
4 |
4 |
0 |
0.009 |
11 |
|
C |
38 |
12 |
17203 |
◊ |
B |
x,y,z |
1_555 |
29 |
8 |
17068 |
309.7 |
0.6 |
0.705 |
3 |
5 |
0 |
0.009 |
12 |
|
G |
30 |
8 |
17210 |
◊ |
D |
x,y,z |
1_555 |
37 |
12 |
17153 |
308.9 |
1.4 |
0.722 |
4 |
3 |
0 |
0.009 |
13 |
|
D |
30 |
8 |
17153 |
◊ |
A |
x,y,z |
1_555 |
38 |
12 |
17143 |
300.8 |
1.5 |
0.773 |
3 |
5 |
0 |
0.009 |
14 |
|
H |
39 |
13 |
17217 |
◊ |
C |
x,y,z |
1_555 |
27 |
7 |
17203 |
286.9 |
1.0 |
0.755 |
2 |
4 |
0 |
0.009 |
15 |
|
F |
27 |
8 |
17169 |
◊ |
B |
x,y,z |
1_555 |
37 |
12 |
17068 |
280.1 |
0.4 |
0.671 |
2 |
5 |
0 |
0.009 |
16 |
|
H |
25 |
6 |
17217 |
◊ |
F |
x,y,z |
1_555 |
35 |
12 |
17169 |
241.8 |
1.2 |
0.763 |
1 |
4 |
0 |
0.009 |
| Average: |
295.0 |
1.2 |
0.742 |
3 |
5 |
0 |
0.009 |
| 4 |
17 |
|
[PBG]F:360 |
16 |
1 |
406 |
f |
F |
x,y,z |
1_555 |
44 |
18 |
17169 |
268.6 |
-4.4 |
0.597 |
14 |
0 |
0 |
0.214 |
18 |
|
[PBG]D:360 |
16 |
1 |
402 |
f |
D |
x,y,z |
1_555 |
41 |
18 |
17153 |
267.3 |
-4.3 |
0.610 |
12 |
0 |
0 |
0.214 |
19 |
|
[PBG]G:360 |
16 |
1 |
400 |
f |
G |
x,y,z |
1_555 |
42 |
18 |
17210 |
266.0 |
-4.3 |
0.611 |
11 |
0 |
0 |
0.214 |
20 |
|
[PBG]H:360 |
16 |
1 |
398 |
f |
H |
x,y,z |
1_555 |
44 |
18 |
17217 |
265.7 |
-4.2 |
0.593 |
13 |
0 |
0 |
0.214 |
21 |
|
[PBG]B:360 |
16 |
1 |
401 |
f |
B |
x,y,z |
1_555 |
42 |
18 |
17068 |
264.4 |
-4.8 |
0.607 |
13 |
0 |
0 |
0.214 |
22 |
|
[PBG]C:360 |
16 |
1 |
396 |
f |
C |
x,y,z |
1_555 |
46 |
20 |
17203 |
263.7 |
-4.2 |
0.611 |
13 |
0 |
0 |
0.214 |
23 |
|
[PBG]A:360 |
16 |
1 |
397 |
f |
A |
x,y,z |
1_555 |
43 |
19 |
17143 |
263.5 |
-4.3 |
0.590 |
12 |
0 |
0 |
0.214 |
24 |
|
[PBG]E:360 |
16 |
1 |
400 |
f |
E |
x,y,z |
1_555 |
42 |
18 |
17298 |
263.5 |
-3.9 |
0.615 |
11 |
0 |
0 |
0.214 |
| Average: |
265.3 |
-4.3 |
0.604 |
12 |
0 |
0 |
0.214 |
| 5 |
25 |
|
G |
29 |
9 |
17210 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
35 |
14 |
17143 |
267.4 |
-3.2 |
0.343 |
1 |
0 |
0 |
0.000 |
| 6 |
26 |
|
B |
35 |
11 |
17068 |
◊ |
D |
x,y,z-1 |
1_554 |
28 |
7 |
17153 |
250.8 |
-2.1 |
0.502 |
2 |
0 |
0 |
0.000 |
| 7 |
27 |
|
D |
16 |
5 |
17153 |
◊ |
A |
x-1/2,-y-1/2,-z+1 |
4_446 |
12 |
6 |
17143 |
130.9 |
-1.4 |
0.406 |
0 |
0 |
0 |
0.000 |
| 8 |
28 |
|
D |
13 |
5 |
17153 |
◊ |
B |
x-1/2,-y-1/2,-z+1 |
4_446 |
12 |
5 |
17068 |
123.1 |
-0.9 |
0.507 |
2 |
0 |
0 |
0.000 |
| 9 |
29 |
|
C |
11 |
6 |
17203 |
◊ |
B |
x-1/2,-y-1/2,-z+1 |
4_446 |
15 |
4 |
17068 |
119.5 |
0.4 |
0.691 |
0 |
0 |
0 |
0.000 |
| 10 |
30 |
|
E |
14 |
5 |
17298 |
◊ |
H |
x,y,z-1 |
1_554 |
14 |
4 |
17217 |
119.0 |
-0.7 |
0.547 |
0 |
0 |
0 |
0.000 |
| 11 |
31 |
|
[EDO]G:385 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
23 |
9 |
17210 |
116.4 |
4.0 |
0.526 |
5 |
0 |
0 |
0.000 |
32 |
|
[EDO]F:385 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
18 |
9 |
17169 |
115.1 |
4.3 |
0.539 |
4 |
0 |
0 |
0.000 |
| Average: |
115.8 |
4.1 |
0.532 |
5 |
0 |
0 |
0.000 |
| 12 |
33 |
|
[EDO]A:385 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
18 |
9 |
17143 |
116.2 |
4.0 |
0.532 |
3 |
0 |
0 |
0.000 |
| 13 |
34 |
|
[EDO]H:385 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
20 |
9 |
17217 |
114.7 |
4.0 |
0.542 |
3 |
0 |
0 |
0.000 |
| 14 |
35 |
|
F |
11 |
5 |
17169 |
◊ |
C |
-x-1/2,y-1/2,-z+1 |
3_446 |
13 |
5 |
17203 |
99.0 |
-0.8 |
0.362 |
0 |
0 |
0 |
0.000 |
| 15 |
36 |
|
[EDO]E:375 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
17 |
7 |
17298 |
96.5 |
3.1 |
0.527 |
6 |
0 |
0 |
0.000 |
37 |
|
[EDO]H:375 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
15 |
7 |
17217 |
95.3 |
3.0 |
0.533 |
5 |
0 |
0 |
0.000 |
| Average: |
95.9 |
3.0 |
0.530 |
6 |
0 |
0 |
0.000 |
| 16 |
38 |
|
[EDO]C:375 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
17203 |
95.4 |
2.8 |
0.522 |
5 |
0 |
0 |
0.000 |
| 17 |
39 |
|
[EDO]F:375 |
4 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
17 |
7 |
17169 |
95.0 |
2.2 |
0.447 |
7 |
0 |
0 |
0.009 |
| 18 |
40 |
|
[EDO]B:375 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
17068 |
95.0 |
3.0 |
0.542 |
5 |
0 |
0 |
0.000 |
| 19 |
41 |
|
[EDO]A:375 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
17143 |
94.6 |
3.0 |
0.525 |
6 |
0 |
0 |
0.000 |
| 20 |
42 |
|
[EDO]G:375 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
17 |
7 |
17210 |
94.5 |
3.1 |
0.536 |
6 |
0 |
0 |
0.000 |
| 21 |
43 |
|
[EDO]D:375 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
17 |
7 |
17153 |
91.6 |
2.7 |
0.512 |
6 |
0 |
0 |
0.000 |
| 22 |
44 |
|
[EDO]E:390 |
4 |
1 |
188 |
◊ |
E |
x,y,z |
1_555 |
15 |
6 |
17298 |
84.5 |
1.2 |
0.284 |
1 |
0 |
0 |
0.000 |
| 23 |
45 |
|
[EDO]G:390 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
18 |
6 |
17217 |
80.9 |
1.2 |
0.321 |
1 |
0 |
0 |
0.000 |
| 24 |
46 |
|
[EDO]D:370 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
17153 |
77.9 |
3.0 |
0.320 |
4 |
0 |
0 |
0.000 |
| 25 |
47 |
|
[EDO]B:370 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
17298 |
76.9 |
2.7 |
0.314 |
3 |
0 |
0 |
0.000 |
| 26 |
48 |
|
[EDO]G:390 |
4 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
14 |
6 |
17210 |
76.7 |
0.9 |
0.157 |
1 |
0 |
0 |
0.000 |
| 27 |
49 |
|
[EDO]E:390 |
4 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
17169 |
76.2 |
0.8 |
0.155 |
1 |
0 |
0 |
0.000 |
| 28 |
50 |
|
[EDO]F:370 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
12 |
4 |
17169 |
76.2 |
2.7 |
0.315 |
3 |
0 |
0 |
0.000 |
| 29 |
51 |
|
[EDO]C:370 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
17203 |
76.0 |
2.9 |
0.320 |
2 |
0 |
0 |
0.000 |
| 30 |
52 |
|
[EDO]C:370 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
17143 |
75.7 |
2.7 |
0.313 |
2 |
0 |
0 |
0.000 |
53 |
|
[EDO]D:370 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
11 |
5 |
17217 |
72.4 |
2.5 |
0.315 |
2 |
0 |
0 |
0.000 |
| Average: |
74.1 |
2.6 |
0.314 |
2 |
0 |
0 |
0.000 |
| 31 |
54 |
|
[EDO]B:370 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
17068 |
74.8 |
2.8 |
0.322 |
3 |
0 |
0 |
0.000 |
| 32 |
55 |
|
[EDO]F:370 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
12 |
4 |
17210 |
74.3 |
2.6 |
0.315 |
2 |
0 |
0 |
0.000 |
| 33 |
56 |
|
B |
6 |
3 |
17068 |
◊ |
H |
x,y,z-1 |
1_554 |
10 |
4 |
17217 |
69.0 |
1.9 |
0.887 |
0 |
0 |
0 |
0.000 |
| 34 |
57 |
|
[CL]G:357 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
11 |
4 |
17210 |
66.6 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.078 |
| 35 |
58 |
|
[EDO]H:375 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
17153 |
64.6 |
1.6 |
0.421 |
0 |
0 |
0 |
0.000 |
| 36 |
59 |
|
[EDO]A:380 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
17143 |
63.9 |
1.9 |
0.291 |
2 |
0 |
0 |
0.000 |
| 37 |
60 |
|
[EDO]D:375 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
17217 |
63.5 |
1.5 |
0.375 |
0 |
0 |
0 |
0.000 |
| 38 |
61 |
|
[EDO]G:375 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
10 |
4 |
17169 |
63.3 |
1.5 |
0.378 |
0 |
0 |
0 |
0.000 |
| 39 |
62 |
|
[EDO]A:375 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
17203 |
62.7 |
1.5 |
0.392 |
0 |
0 |
0 |
0.000 |
| 40 |
63 |
|
[EDO]C:375 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
17143 |
62.3 |
1.3 |
0.230 |
0 |
0 |
0 |
0.000 |
| 41 |
64 |
|
[MG]A:365 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
13 |
8 |
17143 |
62.2 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.187 |
65 |
|
[MG]F:365 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
15 |
7 |
17169 |
62.0 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.187 |
66 |
|
[MG]C:365 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
17203 |
61.8 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.187 |
67 |
|
[MG]D:365 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
17153 |
61.1 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.187 |
68 |
|
[MG]H:365 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
14 |
8 |
17217 |
60.8 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.187 |
69 |
|
[MG]E:365 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
14 |
8 |
17298 |
60.8 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.187 |
70 |
|
[MG]G:365 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
16 |
8 |
17210 |
60.5 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.187 |
71 |
|
[MG]B:365 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
17068 |
59.8 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.187 |
| Average: |
61.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.187 |
| 42 |
72 |
|
[EDO]F:375 |
4 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
11 |
4 |
17210 |
62.0 |
1.6 |
0.233 |
0 |
0 |
0 |
0.000 |
| 43 |
73 |
|
[EDO]B:375 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
17298 |
62.0 |
1.3 |
0.228 |
0 |
0 |
0 |
0.000 |
| 44 |
74 |
|
[CL]B:405 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
4 |
17068 |
60.8 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.120 |
75 |
|
[CL]D:405 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
14 |
4 |
17153 |
60.5 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.120 |
76 |
|
[CL]A:405 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
15 |
4 |
17203 |
60.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.120 |
| Average: |
60.6 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.120 |
| 45 |
77 |
|
F |
13 |
4 |
17169 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
6 |
3 |
17143 |
60.6 |
0.9 |
0.763 |
1 |
0 |
0 |
0.000 |
| 46 |
78 |
|
[EDO]E:375 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
17068 |
59.6 |
1.5 |
0.390 |
0 |
0 |
0 |
0.000 |
| 47 |
79 |
|
[CL]C:400 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
17203 |
55.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.129 |
80 |
|
[CL]E:400 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
17298 |
50.4 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.129 |
81 |
|
[CL]D:400 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
17153 |
47.2 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.129 |
82 |
|
[CL]H:400 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
17217 |
46.8 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.129 |
83 |
|
[CL]B:400 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
17068 |
43.8 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.129 |
84 |
|
[CL]G:400 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
17210 |
42.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.129 |
85 |
|
[CL]F:400 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
5 |
2 |
17169 |
42.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.129 |
86 |
|
[CL]A:400 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
17143 |
41.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.129 |
| Average: |
46.2 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.129 |
| 48 |
87 |
|
[CL]F:397 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
17210 |
54.0 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.067 |
| 49 |
88 |
|
[CL]F:397 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
17169 |
47.8 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.056 |
| 50 |
89 |
|
[CL]C:395 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
17203 |
39.5 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.049 |
90 |
|
[CL]E:395 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
7 |
5 |
17298 |
38.0 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.049 |
91 |
|
[CL]G:395 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
7 |
4 |
17210 |
35.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.049 |
| Average: |
37.8 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.049 |
| 51 |
92 |
|
[CL]A:405 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
17143 |
32.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
93 |
|
[CL]B:405 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
7 |
2 |
17298 |
30.1 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
94 |
|
[CL]D:405 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
9 |
2 |
17217 |
29.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
30.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| 52 |
95 |
|
[CL]G:395 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
17169 |
25.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.026 |
96 |
|
[CL]E:395 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
17068 |
23.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.026 |
97 |
|
[CL]C:395 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
17143 |
22.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.026 |
| Average: |
23.8 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.026 |
| 53 |
98 |
|
[CL]D:400 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
17217 |
24.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.065 |
99 |
|
[CL]H:400 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
17153 |
23.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.065 |
100 |
|
[CL]E:400 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
17068 |
22.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.065 |
101 |
|
[CL]G:400 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
17169 |
22.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.065 |
102 |
|
[CL]B:400 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
17298 |
22.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.065 |
103 |
|
[CL]F:400 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
17210 |
22.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.065 |
104 |
|
[CL]A:400 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
17203 |
22.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.065 |
105 |
|
[CL]C:400 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
17143 |
18.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.065 |
| Average: |
22.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.065 |
| 54 |
106 |
|
F |
5 |
2 |
17169 |
◊ |
F |
-x-1,-y-1,z |
2_445 |
5 |
2 |
17169 |
23.6 |
-0.2 |
0.560 |
0 |
0 |
0 |
0.000 |
| 55 |
107 |
|
[CL]D:405 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
17203 |
21.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.032 |
108 |
|
[CL]A:405 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
17153 |
20.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.032 |
109 |
|
[CL]B:405 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
17143 |
20.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
20.8 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.032 |
| 56 |
110 |
|
[CL]G:400 |
1 |
1 |
125 |
f |
[CL]G:357 |
x,y,z |
1_555 |
1 |
1 |
125 |
14.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.026 |
| 57 |
111 |
|
[CL]G:395 |
1 |
1 |
125 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
2 |
1 |
17143 |
12.9 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 58 |
112 |
|
[MG]G:365 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
17217 |
12.8 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.021 |
113 |
|
[MG]B:365 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
17143 |
11.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.021 |
114 |
|
[MG]A:365 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
17068 |
9.4 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.021 |
115 |
|
[MG]F:365 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
17298 |
9.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.021 |
116 |
|
[MG]H:365 |
1 |
1 |
98 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
17210 |
9.2 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.021 |
117 |
|
[MG]D:365 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
17203 |
8.8 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.021 |
118 |
|
[MG]C:365 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
17153 |
7.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.021 |
119 |
|
[MG]E:365 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
17169 |
6.8 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
9.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.021 |
| 59 |
120 |
|
H |
4 |
3 |
17217 |
◊ |
A |
x-1/2,-y-1/2,-z+1 |
4_446 |
4 |
3 |
17143 |
9.2 |
0.3 |
0.729 |
0 |
0 |
0 |
0.000 |
| 60 |
121 |
|
[CL]G:400 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
17217 |
8.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
122 |
|
[CL]F:400 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
17298 |
8.2 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.007 |
123 |
|
[CL]A:400 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
17068 |
7.8 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.007 |
124 |
|
[CL]B:400 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
17143 |
5.2 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
125 |
|
[CL]E:400 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
17169 |
4.4 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
126 |
|
[CL]H:400 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
17210 |
3.1 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
127 |
|
[CL]D:400 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
17203 |
2.9 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
128 |
|
[CL]C:400 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
17153 |
2.7 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
| Average: |
5.4 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
| 61 |
129 |
|
C |
1 |
1 |
17203 |
◊ |
E |
x-1/2,-y-1/2,-z+1 |
4_446 |
1 |
1 |
17298 |
8.3 |
0.4 |
0.853 |
0 |
0 |
0 |
0.000 |
|