| ## |
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 |
247 |
67 |
13360 |
◊ |
A |
x,y,z |
1_555 |
272 |
75 |
22846 |
2546.8 |
-8.2 |
0.519 |
48 |
11 |
0 |
0.101 |
2 |
|
O |
245 |
66 |
13370 |
◊ |
N |
x,y,z |
1_555 |
270 |
74 |
22794 |
2541.2 |
-8.3 |
0.506 |
46 |
12 |
0 |
0.101 |
| Average: |
2544.0 |
-8.3 |
0.512 |
47 |
12 |
0 |
0.101 |
| 2 |
3 |
|
C |
168 |
39 |
11422 |
◊ |
B |
x,y,z |
1_555 |
205 |
51 |
13360 |
1746.7 |
-23.3 |
0.325 |
20 |
6 |
0 |
0.169 |
4 |
|
P |
170 |
38 |
11328 |
◊ |
O |
x,y,z |
1_555 |
205 |
52 |
13370 |
1745.7 |
-23.3 |
0.328 |
20 |
7 |
0 |
0.169 |
| Average: |
1746.2 |
-23.3 |
0.326 |
20 |
7 |
0 |
0.169 |
| 3 |
5 |
|
P |
121 |
35 |
11328 |
◊ |
Q |
x,y,z |
1_555 |
137 |
35 |
7441 |
1306.3 |
-23.4 |
0.773 |
12 |
4 |
0 |
0.419 |
6 |
|
C |
118 |
33 |
11422 |
◊ |
D |
x,y,z |
1_555 |
133 |
34 |
7501 |
1295.4 |
-23.3 |
0.738 |
12 |
4 |
0 |
0.419 |
| Average: |
1300.8 |
-23.3 |
0.755 |
12 |
4 |
0 |
0.419 |
| 4 |
7 |
|
[FAD]A:1001 |
53 |
1 |
1011 |
cf |
A |
x,y,z |
1_555 |
102 |
43 |
22846 |
687.0 |
-7.8 |
0.422 |
27 |
0 |
0 |
0.065 |
8 |
|
[FAD]N:1001 |
53 |
1 |
1013 |
cf |
N |
x,y,z |
1_555 |
101 |
42 |
22794 |
686.6 |
-7.9 |
0.425 |
27 |
0 |
0 |
0.065 |
| Average: |
686.8 |
-7.9 |
0.423 |
27 |
0 |
0 |
0.065 |
| 5 |
9 |
|
D |
49 |
13 |
7501 |
◊ |
B |
x,y,z |
1_555 |
76 |
19 |
13360 |
551.9 |
-3.0 |
0.762 |
10 |
4 |
0 |
0.033 |
10 |
|
Q |
48 |
12 |
7441 |
◊ |
O |
x,y,z |
1_555 |
75 |
19 |
13370 |
549.9 |
-3.9 |
0.708 |
9 |
4 |
0 |
0.033 |
| Average: |
550.9 |
-3.5 |
0.735 |
10 |
4 |
0 |
0.033 |
| 6 |
11 |
|
[PEE]Q:210 |
24 |
1 |
733 |
f |
Q |
x,y,z |
1_555 |
45 |
13 |
7441 |
377.4 |
-9.6 |
0.732 |
0 |
0 |
0 |
0.135 |
| 7 |
12 |
|
[HEM]C:143 |
40 |
1 |
777 |
f |
C |
x,y,z |
1_555 |
52 |
16 |
11422 |
362.3 |
-11.1 |
0.960 |
3 |
0 |
0 |
0.179 |
13 |
|
[HEM]P:201 |
39 |
1 |
778 |
f |
P |
x,y,z |
1_555 |
48 |
15 |
11328 |
360.0 |
-11.0 |
0.951 |
3 |
0 |
0 |
0.179 |
| Average: |
361.1 |
-11.0 |
0.955 |
3 |
0 |
0 |
0.179 |
| 8 |
14 |
|
[PEE]D:109 |
23 |
1 |
732 |
f |
D |
x,y,z |
1_555 |
41 |
12 |
7501 |
338.6 |
-9.1 |
0.701 |
0 |
0 |
0 |
0.130 |
| 9 |
15 |
|
P |
26 |
10 |
11328 |
◊ |
C |
x,y,z |
1_555 |
33 |
12 |
11422 |
317.1 |
-9.2 |
0.233 |
0 |
0 |
0 |
0.000 |
| 10 |
16 |
|
[HEM]P:201 |
37 |
1 |
778 |
◊ |
Q |
x,y,z |
1_555 |
40 |
12 |
7441 |
310.3 |
-8.5 |
0.940 |
1 |
0 |
0 |
0.126 |
17 |
|
[HEM]C:143 |
38 |
1 |
777 |
◊ |
D |
x,y,z |
1_555 |
40 |
12 |
7501 |
303.9 |
-8.3 |
0.939 |
1 |
0 |
0 |
0.126 |
| Average: |
307.1 |
-8.4 |
0.939 |
1 |
0 |
0 |
0.126 |
| 11 |
18 |
|
O |
36 |
10 |
13370 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
9 |
22846 |
272.9 |
-0.5 |
0.590 |
2 |
1 |
0 |
0.000 |
19 |
|
N |
33 |
9 |
22794 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
35 |
10 |
13360 |
246.7 |
-1.4 |
0.509 |
1 |
1 |
0 |
0.000 |
| Average: |
259.8 |
-0.9 |
0.549 |
2 |
1 |
0 |
0.000 |
| 12 |
20 |
|
[PEE]D:109 |
18 |
1 |
732 |
◊ |
C |
x,y,z |
1_555 |
27 |
9 |
11422 |
225.1 |
-5.9 |
0.695 |
0 |
0 |
0 |
0.085 |
| 13 |
21 |
|
N |
29 |
9 |
22794 |
x |
N |
x,y,z-1 |
1_554 |
30 |
12 |
22794 |
220.5 |
1.2 |
0.785 |
1 |
1 |
0 |
0.000 |
22 |
|
A |
35 |
12 |
22846 |
x |
A |
x,y,z-1 |
1_554 |
23 |
9 |
22846 |
214.0 |
0.2 |
0.680 |
1 |
1 |
0 |
0.000 |
| Average: |
217.3 |
0.7 |
0.732 |
1 |
1 |
0 |
0.000 |
| 14 |
23 |
|
[PEE]Q:210 |
16 |
1 |
733 |
◊ |
P |
x,y,z |
1_555 |
29 |
9 |
11328 |
204.4 |
-5.9 |
0.761 |
0 |
0 |
0 |
0.083 |
| 15 |
24 |
|
[SF4]O:1003 |
8 |
1 |
303 |
f |
O |
x,y,z |
1_555 |
23 |
14 |
13370 |
182.9 |
-21.7 |
0.299 |
0 |
0 |
0 |
0.110 |
25 |
|
[SF4]B:1003 |
8 |
1 |
301 |
f |
B |
x,y,z |
1_555 |
23 |
14 |
13360 |
181.9 |
-21.5 |
0.302 |
0 |
0 |
0 |
0.110 |
| Average: |
182.4 |
-21.6 |
0.301 |
0 |
0 |
0 |
0.110 |
| 16 |
26 |
|
[CBE]P:202 |
16 |
1 |
408 |
f |
P |
x,y,z |
1_555 |
20 |
6 |
11328 |
179.8 |
-0.1 |
0.572 |
2 |
0 |
0 |
0.014 |
27 |
|
[CBE]C:144 |
16 |
1 |
410 |
f |
C |
x,y,z |
1_555 |
22 |
6 |
11422 |
179.3 |
-0.2 |
0.580 |
1 |
0 |
0 |
0.014 |
| Average: |
179.5 |
-0.2 |
0.576 |
2 |
0 |
0 |
0.014 |
| 17 |
28 |
|
[F3S]B:1004 |
7 |
1 |
304 |
f |
B |
x,y,z |
1_555 |
27 |
14 |
13360 |
176.3 |
-18.3 |
0.368 |
3 |
0 |
0 |
0.101 |
29 |
|
[F3S]O:1004 |
7 |
1 |
304 |
f |
O |
x,y,z |
1_555 |
27 |
14 |
13370 |
176.1 |
-18.4 |
0.416 |
3 |
0 |
0 |
0.101 |
| Average: |
176.2 |
-18.4 |
0.392 |
3 |
0 |
0 |
0.101 |
| 18 |
30 |
|
[BHG]C:142 |
15 |
1 |
483 |
◊ |
C |
x,y,z |
1_555 |
20 |
7 |
11422 |
175.9 |
4.5 |
0.438 |
5 |
0 |
0 |
0.000 |
31 |
|
[BHG]P:204 |
17 |
1 |
480 |
◊ |
P |
x,y,z |
1_555 |
19 |
6 |
11328 |
167.7 |
2.9 |
0.290 |
4 |
0 |
0 |
0.000 |
| Average: |
171.8 |
3.7 |
0.364 |
5 |
0 |
0 |
0.000 |
| 19 |
32 |
|
C |
17 |
4 |
11422 |
◊ |
O |
x,y,z |
1_555 |
17 |
5 |
13370 |
151.9 |
-0.6 |
0.737 |
1 |
1 |
0 |
0.000 |
| 20 |
33 |
|
[BHG]P:204 |
14 |
1 |
480 |
◊ |
C |
x,y,z |
1_555 |
19 |
5 |
11422 |
150.9 |
1.5 |
0.272 |
0 |
0 |
0 |
0.000 |
| 21 |
34 |
|
N |
22 |
7 |
22794 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
20 |
9 |
22846 |
136.4 |
0.7 |
0.747 |
0 |
0 |
0 |
0.000 |
35 |
|
N |
20 |
9 |
22794 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
19 |
6 |
22846 |
127.9 |
0.3 |
0.687 |
0 |
0 |
0 |
0.000 |
| Average: |
132.2 |
0.5 |
0.717 |
0 |
0 |
0 |
0.000 |
| 22 |
36 |
|
N |
17 |
6 |
22794 |
◊ |
P |
-x+1,y-1/2,-z |
2_645 |
13 |
4 |
11328 |
135.2 |
1.3 |
0.770 |
2 |
1 |
0 |
0.000 |
| 23 |
37 |
|
[GOL]O:1009 |
6 |
1 |
224 |
f |
O |
x,y,z |
1_555 |
26 |
9 |
13370 |
134.3 |
-1.4 |
0.389 |
2 |
0 |
0 |
0.012 |
38 |
|
[GOL]B:1010 |
6 |
1 |
222 |
f |
B |
x,y,z |
1_555 |
27 |
9 |
13360 |
133.6 |
-1.5 |
0.443 |
1 |
0 |
0 |
0.012 |
| Average: |
133.9 |
-1.5 |
0.416 |
2 |
0 |
0 |
0.012 |
| 24 |
39 |
|
[CBE]P:202 |
15 |
1 |
408 |
◊ |
O |
x,y,z |
1_555 |
18 |
6 |
13370 |
132.6 |
-0.4 |
0.261 |
1 |
0 |
0 |
0.004 |
40 |
|
[CBE]C:144 |
15 |
1 |
410 |
◊ |
B |
x,y,z |
1_555 |
18 |
6 |
13360 |
131.5 |
-0.4 |
0.271 |
1 |
0 |
0 |
0.004 |
| Average: |
132.0 |
-0.4 |
0.266 |
1 |
0 |
0 |
0.004 |
| 25 |
41 |
|
C |
8 |
3 |
11422 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
22846 |
124.2 |
0.9 |
0.813 |
2 |
3 |
0 |
0.004 |
42 |
|
P |
7 |
3 |
11328 |
◊ |
N |
x,y,z |
1_555 |
15 |
6 |
22794 |
123.7 |
0.9 |
0.819 |
4 |
3 |
0 |
0.004 |
| Average: |
123.9 |
0.9 |
0.816 |
3 |
3 |
0 |
0.004 |
| 26 |
43 |
|
[FES]O:1002 |
4 |
1 |
235 |
f |
O |
x,y,z |
1_555 |
15 |
11 |
13370 |
123.6 |
-16.7 |
0.602 |
1 |
0 |
0 |
0.087 |
44 |
|
[FES]B:1002 |
4 |
1 |
234 |
f |
B |
x,y,z |
1_555 |
16 |
11 |
13360 |
122.9 |
-16.5 |
0.608 |
1 |
0 |
0 |
0.087 |
| Average: |
123.3 |
-16.6 |
0.605 |
1 |
0 |
0 |
0.087 |
| 27 |
45 |
|
[TEO]A:1002 |
9 |
1 |
260 |
f |
A |
x,y,z |
1_555 |
23 |
14 |
22846 |
120.3 |
-2.0 |
0.622 |
9 |
0 |
0 |
0.019 |
46 |
|
[TEO]N:1002 |
9 |
1 |
258 |
f |
N |
x,y,z |
1_555 |
24 |
14 |
22794 |
119.2 |
-2.0 |
0.641 |
9 |
0 |
0 |
0.019 |
| Average: |
119.7 |
-2.0 |
0.632 |
9 |
0 |
0 |
0.019 |
| 28 |
47 |
|
[GOL]P:208 |
6 |
1 |
225 |
f |
P |
x,y,z |
1_555 |
19 |
9 |
11328 |
118.3 |
-1.9 |
0.475 |
0 |
0 |
0 |
0.027 |
| 29 |
48 |
|
[K]A:622 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
8 |
8 |
22846 |
115.3 |
-106.5 |
0.000 |
0 |
0 |
0 |
0.346 |
49 |
|
[K]N:622 |
1 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
10 |
10 |
22794 |
115.1 |
-106.5 |
0.000 |
0 |
0 |
0 |
0.346 |
| Average: |
115.2 |
-106.5 |
0.000 |
0 |
0 |
0 |
0.346 |
| 30 |
50 |
|
[K]B:253 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
13360 |
110.5 |
-86.5 |
0.000 |
0 |
0 |
0 |
0.442 |
51 |
|
[K]O:253 |
1 |
1 |
216 |
f |
O |
x,y,z |
1_555 |
14 |
7 |
13370 |
110.3 |
-85.3 |
0.000 |
0 |
0 |
0 |
0.442 |
| Average: |
110.4 |
-85.9 |
0.000 |
0 |
0 |
0 |
0.442 |
| 31 |
52 |
|
O |
11 |
5 |
13370 |
◊ |
N |
x,y,z-1 |
1_554 |
13 |
6 |
22794 |
92.7 |
-0.5 |
0.545 |
0 |
1 |
0 |
0.000 |
53 |
|
B |
12 |
6 |
13360 |
◊ |
A |
x,y,z-1 |
1_554 |
11 |
4 |
22846 |
88.9 |
-0.9 |
0.457 |
0 |
0 |
0 |
0.000 |
| Average: |
90.8 |
-0.7 |
0.501 |
0 |
1 |
0 |
0.000 |
| 32 |
54 |
|
[BHG]C:142 |
8 |
1 |
483 |
◊ |
P |
x,y,z |
1_555 |
9 |
3 |
11328 |
84.2 |
0.6 |
0.287 |
0 |
0 |
0 |
0.000 |
| 33 |
55 |
|
[GOL]B:1010 |
5 |
1 |
222 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
11422 |
77.4 |
-1.9 |
0.336 |
0 |
0 |
0 |
0.010 |
56 |
|
[GOL]O:1009 |
6 |
1 |
224 |
◊ |
P |
x,y,z |
1_555 |
7 |
3 |
11328 |
75.4 |
-1.4 |
0.365 |
0 |
0 |
0 |
0.010 |
| Average: |
76.4 |
-1.6 |
0.350 |
0 |
0 |
0 |
0.010 |
| 34 |
57 |
|
[GOL]C:294 |
6 |
1 |
226 |
f |
C |
x,y,z |
1_555 |
13 |
3 |
11422 |
72.6 |
-1.2 |
0.520 |
0 |
0 |
0 |
0.018 |
| 35 |
58 |
|
[AZI]A:623 |
3 |
1 |
160 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
22846 |
70.4 |
0.7 |
0.499 |
0 |
0 |
0 |
0.000 |
| 36 |
59 |
|
[GOL]C:294 |
4 |
1 |
226 |
◊ |
D |
x,y,z |
1_555 |
10 |
6 |
7501 |
69.8 |
-0.5 |
0.607 |
0 |
0 |
0 |
0.007 |
| 37 |
60 |
|
[TEO]N:1002 |
8 |
1 |
258 |
f |
[FAD]N:1001 |
x,y,z |
1_555 |
14 |
1 |
1013 |
67.6 |
0.4 |
0.777 |
0 |
0 |
0 |
0.000 |
61 |
|
[TEO]A:1002 |
8 |
1 |
260 |
f |
[FAD]A:1001 |
x,y,z |
1_555 |
15 |
1 |
1011 |
66.6 |
0.4 |
0.765 |
0 |
0 |
0 |
0.000 |
| Average: |
67.1 |
0.4 |
0.771 |
0 |
0 |
0 |
0.000 |
| 38 |
62 |
|
[PEE]Q:210 |
4 |
1 |
733 |
◊ |
[GOL]P:208 |
x,y,z |
1_555 |
5 |
1 |
225 |
58.4 |
-1.0 |
0.642 |
0 |
0 |
0 |
0.013 |
| 39 |
63 |
|
[CBE]C:144 |
9 |
1 |
410 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
7501 |
54.5 |
0.6 |
0.619 |
1 |
0 |
0 |
0.000 |
64 |
|
[CBE]P:202 |
9 |
1 |
408 |
◊ |
Q |
x,y,z |
1_555 |
6 |
2 |
7441 |
53.3 |
0.6 |
0.596 |
1 |
0 |
0 |
0.000 |
| Average: |
53.9 |
0.6 |
0.607 |
1 |
0 |
0 |
0.000 |
| 40 |
65 |
|
[PEE]D:109 |
7 |
1 |
732 |
◊ |
[GOL]C:294 |
x,y,z |
1_555 |
4 |
1 |
226 |
52.5 |
-1.2 |
0.596 |
0 |
0 |
0 |
0.017 |
| 41 |
66 |
|
D |
7 |
2 |
7501 |
◊ |
O |
x,y,z |
1_555 |
3 |
2 |
13370 |
48.2 |
0.7 |
0.887 |
1 |
0 |
0 |
0.000 |
| 42 |
67 |
|
P |
5 |
2 |
11328 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
13360 |
40.4 |
0.6 |
0.803 |
0 |
0 |
0 |
0.000 |
| 43 |
68 |
|
Q |
4 |
1 |
7441 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
13360 |
37.1 |
-0.6 |
0.515 |
0 |
0 |
0 |
0.000 |
| 44 |
69 |
|
[BHG]C:142 |
4 |
1 |
483 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
13360 |
33.2 |
1.0 |
0.384 |
1 |
0 |
0 |
0.000 |
70 |
|
[BHG]P:204 |
4 |
1 |
480 |
f |
O |
x,y,z |
1_555 |
3 |
1 |
13370 |
27.7 |
0.9 |
0.382 |
0 |
0 |
0 |
0.000 |
| Average: |
30.5 |
1.0 |
0.383 |
1 |
0 |
0 |
0.000 |
| 45 |
71 |
|
[HEM]C:143 |
4 |
1 |
777 |
◊ |
B |
x,y,z |
1_555 |
10 |
2 |
13360 |
33.1 |
-1.2 |
0.583 |
0 |
0 |
0 |
0.006 |
72 |
|
[HEM]P:201 |
4 |
1 |
778 |
◊ |
O |
x,y,z |
1_555 |
10 |
2 |
13370 |
31.2 |
-1.1 |
0.618 |
0 |
0 |
0 |
0.006 |
| Average: |
32.1 |
-1.2 |
0.600 |
0 |
0 |
0 |
0.006 |
| 46 |
73 |
|
[GOL]P:208 |
2 |
1 |
225 |
◊ |
Q |
x,y,z |
1_555 |
5 |
3 |
7441 |
29.1 |
-0.2 |
0.655 |
0 |
0 |
0 |
0.003 |
| 47 |
74 |
|
C |
7 |
3 |
11422 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
5 |
3 |
22846 |
24.7 |
-0.2 |
0.514 |
0 |
0 |
0 |
0.000 |
| 48 |
75 |
|
N |
4 |
1 |
22794 |
◊ |
Q |
-x+1,y-1/2,-z |
2_645 |
4 |
2 |
7441 |
23.7 |
0.1 |
0.748 |
0 |
0 |
0 |
0.000 |
| 49 |
76 |
|
[HEM]P:201 |
2 |
1 |
778 |
◊ |
[PEE]Q:210 |
x,y,z |
1_555 |
2 |
1 |
733 |
22.7 |
-0.7 |
0.728 |
0 |
0 |
0 |
0.010 |
| 50 |
77 |
|
[CBE]C:144 |
4 |
1 |
410 |
f |
[HEM]C:143 |
x,y,z |
1_555 |
4 |
1 |
777 |
20.6 |
-0.5 |
0.638 |
0 |
0 |
0 |
0.007 |
78 |
|
[CBE]P:202 |
2 |
1 |
408 |
f |
[HEM]P:201 |
x,y,z |
1_555 |
4 |
1 |
778 |
18.2 |
-0.4 |
0.698 |
0 |
0 |
0 |
0.007 |
| Average: |
19.4 |
-0.5 |
0.668 |
0 |
0 |
0 |
0.007 |
| 51 |
79 |
|
[FAD]N:1001 |
1 |
1 |
1013 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13370 |
18.3 |
0.0 |
0.434 |
0 |
0 |
0 |
0.000 |
80 |
|
[FAD]A:1001 |
1 |
1 |
1011 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
13360 |
17.6 |
0.0 |
0.433 |
0 |
0 |
0 |
0.000 |
| Average: |
18.0 |
0.0 |
0.433 |
0 |
0 |
0 |
0.000 |
| 52 |
81 |
|
[HEM]C:143 |
2 |
1 |
777 |
◊ |
[PEE]D:109 |
x,y,z |
1_555 |
3 |
1 |
732 |
18.3 |
-0.6 |
0.760 |
0 |
0 |
0 |
0.008 |
| 53 |
82 |
|
[PEE]Q:210 |
1 |
1 |
733 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
13360 |
12.3 |
-0.1 |
0.846 |
0 |
0 |
0 |
0.000 |
| 54 |
83 |
|
[AZI]A:623 |
2 |
1 |
160 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
11422 |
10.3 |
0.2 |
0.929 |
0 |
0 |
0 |
0.000 |
| 55 |
84 |
|
P |
2 |
2 |
11328 |
◊ |
N |
x,y,z-1 |
1_554 |
4 |
2 |
22794 |
8.5 |
-0.0 |
0.648 |
0 |
0 |
0 |
0.000 |
85 |
|
C |
1 |
1 |
11422 |
◊ |
A |
x,y,z-1 |
1_554 |
1 |
1 |
22846 |
4.5 |
0.0 |
0.611 |
0 |
0 |
0 |
0.000 |
| Average: |
6.5 |
-0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
| 56 |
86 |
|
[F3S]O:1004 |
1 |
1 |
304 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
11328 |
5.5 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
87 |
|
[F3S]B:1004 |
1 |
1 |
304 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
11422 |
4.9 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
| Average: |
5.2 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
| 57 |
88 |
|
[CBE]P:202 |
1 |
1 |
408 |
◊ |
[F3S]O:1004 |
x,y,z |
1_555 |
1 |
1 |
304 |
4.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
89 |
|
[CBE]C:144 |
1 |
1 |
410 |
◊ |
[F3S]B:1004 |
x,y,z |
1_555 |
1 |
1 |
304 |
4.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
4.8 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 58 |
90 |
|
[FES]B:1002 |
1 |
1 |
234 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
22846 |
3.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
91 |
|
[FES]O:1002 |
1 |
1 |
235 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
22794 |
2.6 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
3.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.001 |
| 59 |
92 |
|
D |
2 |
1 |
7501 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
22846 |
3.2 |
-0.0 |
0.647 |
0 |
0 |
0 |
0.000 |
| 60 |
93 |
|
N |
1 |
1 |
22794 |
◊ |
Q |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
7441 |
0.3 |
-0.0 |
0.654 |
0 |
0 |
0 |
0.000 |
|