| ## |
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 |
|
N |
943 |
234 |
54620 |
◊ |
M |
x,y,z |
1_555 |
987 |
264 |
74275 |
9344.0 |
-94.7 |
0.004 |
115 |
32 |
0 |
0.594 |
2 |
|
B |
938 |
232 |
54605 |
◊ |
A |
x,y,z |
1_555 |
987 |
263 |
74287 |
9331.4 |
-95.3 |
0.003 |
116 |
33 |
0 |
0.594 |
| Average: |
9337.7 |
-95.0 |
0.003 |
116 |
33 |
0 |
0.594 |
| 2 |
3 |
|
S |
239 |
62 |
10430 |
◊ |
P |
x,y,z |
1_555 |
225 |
63 |
13192 |
2177.9 |
-20.5 |
0.074 |
26 |
8 |
0 |
1.000 |
4 |
|
G |
235 |
61 |
10377 |
◊ |
D |
x,y,z |
1_555 |
227 |
63 |
13191 |
2173.5 |
-20.8 |
0.071 |
28 |
7 |
0 |
1.000 |
| Average: |
2175.7 |
-20.7 |
0.073 |
27 |
8 |
0 |
1.000 |
| 3 |
5 |
|
E |
217 |
50 |
13683 |
◊ |
A |
x,y,z |
1_555 |
248 |
78 |
74287 |
2101.5 |
-13.6 |
0.204 |
21 |
8 |
0 |
0.331 |
6 |
|
Q |
211 |
50 |
13685 |
◊ |
M |
x,y,z |
1_555 |
251 |
78 |
74275 |
2098.9 |
-13.5 |
0.215 |
20 |
8 |
0 |
0.331 |
| Average: |
2100.2 |
-13.5 |
0.209 |
21 |
8 |
0 |
0.331 |
| 4 |
7 |
|
W |
206 |
44 |
8835 |
◊ |
O |
x,y,z |
1_555 |
199 |
53 |
16973 |
2019.2 |
-33.3 |
0.030 |
12 |
4 |
0 |
1.000 |
8 |
|
K |
200 |
44 |
8793 |
◊ |
C |
x,y,z |
1_555 |
198 |
54 |
16984 |
2012.5 |
-33.5 |
0.027 |
10 |
6 |
0 |
1.000 |
| Average: |
2015.8 |
-33.4 |
0.029 |
11 |
5 |
0 |
1.000 |
| 5 |
9 |
|
F |
225 |
58 |
6230 |
◊ |
A |
x,y,z |
1_555 |
214 |
56 |
74287 |
1928.6 |
-19.2 |
0.173 |
17 |
4 |
0 |
0.166 |
10 |
|
R |
220 |
56 |
6235 |
◊ |
M |
x,y,z |
1_555 |
216 |
57 |
74275 |
1919.8 |
-19.2 |
0.174 |
18 |
4 |
0 |
0.166 |
| Average: |
1924.2 |
-19.2 |
0.173 |
18 |
4 |
0 |
0.166 |
| 6 |
11 |
|
O |
188 |
43 |
16973 |
◊ |
N |
x,y,z |
1_555 |
183 |
45 |
54620 |
1682.7 |
-8.8 |
0.379 |
27 |
15 |
0 |
0.387 |
12 |
|
C |
190 |
43 |
16984 |
◊ |
B |
x,y,z |
1_555 |
184 |
46 |
54605 |
1672.4 |
-9.9 |
0.384 |
25 |
14 |
0 |
0.387 |
| Average: |
1677.6 |
-9.4 |
0.381 |
26 |
15 |
0 |
0.387 |
| 7 |
13 |
|
U |
171 |
42 |
9457 |
◊ |
M |
x,y,z |
1_555 |
181 |
46 |
74275 |
1596.1 |
-14.6 |
0.185 |
21 |
6 |
0 |
0.152 |
14 |
|
I |
171 |
42 |
9472 |
◊ |
A |
x,y,z |
1_555 |
177 |
44 |
74287 |
1594.0 |
-14.6 |
0.184 |
21 |
5 |
0 |
0.152 |
| Average: |
1595.0 |
-14.6 |
0.184 |
21 |
6 |
0 |
0.152 |
| 8 |
15 |
|
J |
153 |
33 |
4998 |
◊ |
B |
x,y,z |
1_555 |
175 |
55 |
54605 |
1528.3 |
-18.7 |
0.160 |
10 |
3 |
0 |
0.950 |
16 |
|
V |
152 |
33 |
5003 |
◊ |
N |
x,y,z |
1_555 |
173 |
56 |
54620 |
1525.3 |
-17.8 |
0.180 |
11 |
3 |
0 |
0.950 |
| Average: |
1526.8 |
-18.3 |
0.170 |
11 |
3 |
0 |
0.950 |
| 9 |
17 |
|
H |
154 |
38 |
9074 |
◊ |
A |
x,y,z |
1_555 |
140 |
45 |
74287 |
1452.6 |
-19.3 |
0.027 |
16 |
5 |
0 |
0.166 |
18 |
|
T |
155 |
38 |
9058 |
◊ |
M |
x,y,z |
1_555 |
144 |
45 |
74275 |
1444.7 |
-19.5 |
0.028 |
15 |
5 |
0 |
0.166 |
| Average: |
1448.6 |
-19.4 |
0.028 |
16 |
5 |
0 |
0.166 |
| 10 |
19 |
|
I |
153 |
39 |
9472 |
◊ |
B |
x,y,z |
1_555 |
155 |
41 |
54605 |
1430.0 |
-15.8 |
0.132 |
7 |
5 |
0 |
0.198 |
20 |
|
U |
154 |
39 |
9457 |
◊ |
N |
x,y,z |
1_555 |
160 |
42 |
54620 |
1428.7 |
-16.2 |
0.127 |
5 |
4 |
0 |
0.198 |
| Average: |
1429.3 |
-16.0 |
0.129 |
6 |
5 |
0 |
0.198 |
| 11 |
21 |
|
V |
114 |
28 |
5003 |
◊ |
O |
x,y,z |
1_555 |
128 |
38 |
16973 |
1098.7 |
-6.0 |
0.565 |
12 |
6 |
0 |
1.000 |
22 |
|
J |
112 |
28 |
4998 |
◊ |
C |
x,y,z |
1_555 |
130 |
39 |
16984 |
1090.8 |
-6.1 |
0.568 |
13 |
6 |
0 |
1.000 |
| Average: |
1094.7 |
-6.1 |
0.566 |
13 |
6 |
0 |
1.000 |
| 12 |
23 |
|
L |
111 |
26 |
4624 |
◊ |
B |
x,y,z |
1_555 |
112 |
38 |
54605 |
1033.8 |
0.2 |
0.717 |
14 |
12 |
0 |
0.000 |
24 |
|
X |
115 |
26 |
4625 |
◊ |
N |
x,y,z |
1_555 |
115 |
39 |
54620 |
1033.0 |
0.1 |
0.709 |
14 |
13 |
0 |
0.000 |
| Average: |
1033.4 |
0.1 |
0.713 |
14 |
13 |
0 |
0.000 |
| 13 |
25 |
|
K |
99 |
26 |
8793 |
◊ |
A |
x,y,z |
1_555 |
115 |
31 |
74287 |
960.1 |
-9.8 |
0.331 |
4 |
3 |
0 |
0.025 |
26 |
|
W |
98 |
26 |
8835 |
◊ |
M |
x,y,z |
1_555 |
115 |
30 |
74275 |
957.3 |
-9.8 |
0.327 |
4 |
3 |
0 |
0.025 |
| Average: |
958.7 |
-9.8 |
0.329 |
4 |
3 |
0 |
0.025 |
| 14 |
27 |
|
S |
80 |
22 |
10430 |
◊ |
G |
x,y,z |
1_555 |
84 |
24 |
10377 |
780.2 |
-6.1 |
0.338 |
2 |
0 |
0 |
0.000 |
| 15 |
28 |
|
5 |
83 |
8 |
4433 |
◊ |
M |
x,y,z |
1_555 |
91 |
29 |
74275 |
735.9 |
-0.5 |
0.867 |
7 |
0 |
0 |
0.009 |
29 |
|
2 |
83 |
8 |
4432 |
◊ |
A |
x,y,z |
1_555 |
87 |
29 |
74287 |
735.2 |
-0.3 |
0.869 |
6 |
0 |
0 |
0.009 |
| Average: |
735.6 |
-0.4 |
0.868 |
7 |
0 |
0 |
0.009 |
| 16 |
30 |
|
S |
68 |
19 |
10430 |
◊ |
M |
x,y,z |
1_555 |
60 |
16 |
74275 |
595.6 |
-7.8 |
0.109 |
4 |
4 |
0 |
0.000 |
31 |
|
G |
68 |
19 |
10377 |
◊ |
A |
x,y,z |
1_555 |
61 |
16 |
74287 |
591.5 |
-7.4 |
0.128 |
5 |
4 |
0 |
0.000 |
| Average: |
593.6 |
-7.6 |
0.118 |
5 |
4 |
0 |
0.000 |
| 17 |
32 |
|
5 |
61 |
9 |
4433 |
◊ |
N |
x,y,z |
1_555 |
75 |
27 |
54620 |
579.3 |
-11.2 |
0.407 |
10 |
0 |
0 |
0.161 |
33 |
|
2 |
62 |
9 |
4432 |
◊ |
B |
x,y,z |
1_555 |
74 |
27 |
54605 |
571.7 |
-11.2 |
0.405 |
10 |
0 |
0 |
0.161 |
| Average: |
575.5 |
-11.2 |
0.406 |
10 |
0 |
0 |
0.161 |
| 18 |
34 |
|
L |
51 |
10 |
4624 |
◊ |
C |
x,y,z |
1_555 |
74 |
19 |
16984 |
562.5 |
-1.7 |
0.560 |
8 |
8 |
0 |
0.000 |
35 |
|
X |
52 |
10 |
4625 |
◊ |
O |
x,y,z |
1_555 |
74 |
19 |
16973 |
560.3 |
-1.5 |
0.565 |
8 |
9 |
0 |
0.000 |
| Average: |
561.4 |
-1.6 |
0.563 |
8 |
9 |
0 |
0.000 |
| 19 |
36 |
|
M |
55 |
16 |
74275 |
◊ |
U |
-x-1/2,y-1/2,-z |
4_445 |
56 |
12 |
9457 |
471.3 |
0.3 |
0.578 |
9 |
2 |
0 |
0.000 |
37 |
|
I |
56 |
12 |
9472 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
4_446 |
46 |
14 |
74287 |
454.6 |
0.7 |
0.598 |
8 |
2 |
0 |
0.000 |
| Average: |
462.9 |
0.5 |
0.588 |
9 |
2 |
0 |
0.000 |
| 20 |
38 |
|
K |
47 |
15 |
8793 |
◊ |
B |
x,y,z |
1_555 |
57 |
16 |
54605 |
464.2 |
-2.3 |
0.613 |
4 |
3 |
0 |
0.043 |
39 |
|
W |
43 |
15 |
8835 |
◊ |
N |
x,y,z |
1_555 |
57 |
16 |
54620 |
462.7 |
-2.0 |
0.617 |
4 |
3 |
0 |
0.043 |
| Average: |
463.5 |
-2.2 |
0.615 |
4 |
3 |
0 |
0.043 |
| 21 |
40 |
|
6 |
51 |
9 |
2467 |
◊ |
N |
x,y,z |
1_555 |
54 |
27 |
54620 |
454.0 |
-7.2 |
0.567 |
7 |
0 |
0 |
0.106 |
41 |
|
3 |
50 |
9 |
2461 |
◊ |
B |
x,y,z |
1_555 |
53 |
27 |
54605 |
450.7 |
-6.8 |
0.568 |
8 |
0 |
0 |
0.106 |
| Average: |
452.3 |
-7.0 |
0.568 |
8 |
0 |
0 |
0.106 |
| 22 |
42 |
|
S |
48 |
14 |
10430 |
◊ |
R |
x,y,z |
1_555 |
44 |
19 |
6235 |
447.5 |
-3.7 |
0.399 |
3 |
1 |
0 |
0.000 |
43 |
|
G |
48 |
13 |
10377 |
◊ |
F |
x,y,z |
1_555 |
41 |
18 |
6230 |
445.9 |
-3.6 |
0.396 |
3 |
1 |
0 |
0.000 |
| Average: |
446.7 |
-3.7 |
0.398 |
3 |
1 |
0 |
0.000 |
| 23 |
44 |
|
6 |
51 |
10 |
2467 |
◊ |
5 |
x,y,z |
1_555 |
54 |
9 |
4433 |
446.5 |
-4.3 |
0.723 |
22 |
0 |
0 |
0.151 |
45 |
|
3 |
52 |
10 |
2461 |
◊ |
2 |
x,y,z |
1_555 |
56 |
9 |
4432 |
445.0 |
-4.3 |
0.737 |
24 |
0 |
0 |
0.151 |
| Average: |
445.8 |
-4.3 |
0.730 |
23 |
0 |
0 |
0.151 |
| 24 |
46 |
|
C |
47 |
12 |
16984 |
◊ |
A |
-x,y,-z+1 |
2_556 |
43 |
10 |
74287 |
374.3 |
-0.8 |
0.597 |
6 |
2 |
0 |
0.000 |
47 |
|
O |
47 |
12 |
16973 |
◊ |
M |
-x,y,-z |
2_555 |
41 |
9 |
74275 |
370.3 |
-0.9 |
0.591 |
6 |
2 |
0 |
0.000 |
| Average: |
372.3 |
-0.8 |
0.594 |
6 |
2 |
0 |
0.000 |
| 25 |
48 |
|
D |
36 |
13 |
13191 |
◊ |
M |
x,y,z |
1_555 |
38 |
13 |
74275 |
346.6 |
2.2 |
0.779 |
1 |
5 |
0 |
0.000 |
49 |
|
P |
35 |
14 |
13192 |
◊ |
A |
x,y,z |
1_555 |
35 |
13 |
74287 |
323.9 |
2.3 |
0.792 |
2 |
6 |
0 |
0.000 |
| Average: |
335.2 |
2.2 |
0.786 |
2 |
6 |
0 |
0.000 |
| 26 |
50 |
|
C |
42 |
10 |
16984 |
◊ |
A |
x,y,z |
1_555 |
43 |
15 |
74287 |
344.3 |
-1.2 |
0.575 |
4 |
0 |
0 |
0.009 |
51 |
|
O |
42 |
10 |
16973 |
◊ |
M |
x,y,z |
1_555 |
41 |
15 |
74275 |
341.3 |
-1.2 |
0.569 |
5 |
0 |
0 |
0.009 |
| Average: |
342.8 |
-1.2 |
0.572 |
5 |
0 |
0 |
0.009 |
| 27 |
52 |
|
2 |
32 |
8 |
4432 |
◊ |
1 |
x,y,z |
1_555 |
31 |
7 |
1600 |
315.8 |
-3.9 |
0.576 |
16 |
0 |
0 |
0.074 |
53 |
|
5 |
31 |
8 |
4433 |
◊ |
4 |
x,y,z |
1_555 |
30 |
7 |
1597 |
314.1 |
-3.8 |
0.573 |
17 |
0 |
0 |
0.074 |
| Average: |
314.9 |
-3.9 |
0.574 |
17 |
0 |
0 |
0.074 |
| 28 |
54 |
|
6 |
44 |
6 |
2467 |
◊ |
M |
x,y,z |
1_555 |
37 |
15 |
74275 |
314.1 |
-1.8 |
0.809 |
4 |
0 |
0 |
0.009 |
55 |
|
3 |
45 |
6 |
2461 |
◊ |
A |
x,y,z |
1_555 |
36 |
14 |
74287 |
314.0 |
-1.6 |
0.817 |
4 |
0 |
0 |
0.009 |
| Average: |
314.0 |
-1.7 |
0.813 |
4 |
0 |
0 |
0.009 |
| 29 |
56 |
|
P |
28 |
7 |
13192 |
◊ |
N |
x,y,z |
1_555 |
34 |
12 |
54620 |
276.0 |
-0.0 |
0.621 |
2 |
3 |
0 |
0.000 |
57 |
|
D |
28 |
7 |
13191 |
◊ |
B |
x,y,z |
1_555 |
34 |
12 |
54605 |
272.6 |
0.0 |
0.626 |
2 |
2 |
0 |
0.000 |
| Average: |
274.3 |
0.0 |
0.623 |
2 |
3 |
0 |
0.000 |
| 30 |
58 |
|
[BRU]5:22 |
17 |
1 |
450 |
cf |
5 |
x,y,z |
1_555 |
27 |
2 |
4433 |
205.9 |
4.3 |
0.779 |
0 |
0 |
0 |
0.000 |
59 |
|
[BRU]2:22 |
17 |
1 |
447 |
cf |
2 |
x,y,z |
1_555 |
27 |
2 |
4432 |
205.1 |
4.2 |
0.793 |
0 |
0 |
0 |
0.000 |
| Average: |
205.5 |
4.2 |
0.786 |
0 |
0 |
0 |
0.000 |
| 31 |
60 |
|
K |
22 |
7 |
8793 |
◊ |
H |
x,y,z |
1_555 |
19 |
6 |
9074 |
194.6 |
-1.5 |
0.499 |
0 |
0 |
0 |
0.003 |
61 |
|
W |
21 |
7 |
8835 |
◊ |
T |
x,y,z |
1_555 |
20 |
6 |
9058 |
192.9 |
-1.5 |
0.500 |
0 |
0 |
0 |
0.003 |
| Average: |
193.8 |
-1.5 |
0.499 |
0 |
0 |
0 |
0.003 |
| 32 |
62 |
|
T |
17 |
5 |
9058 |
◊ |
O |
x,y,z |
1_555 |
26 |
5 |
16973 |
182.5 |
-1.6 |
0.415 |
0 |
0 |
0 |
0.004 |
63 |
|
H |
16 |
5 |
9074 |
◊ |
C |
x,y,z |
1_555 |
26 |
5 |
16984 |
181.6 |
-1.6 |
0.417 |
0 |
0 |
0 |
0.004 |
| Average: |
182.1 |
-1.6 |
0.416 |
0 |
0 |
0 |
0.004 |
| 33 |
64 |
|
D |
20 |
7 |
13191 |
◊ |
A |
x,y,z |
1_555 |
20 |
9 |
74287 |
175.8 |
-1.9 |
0.327 |
0 |
0 |
0 |
0.000 |
65 |
|
P |
18 |
5 |
13192 |
◊ |
M |
x,y,z |
1_555 |
17 |
7 |
74275 |
166.9 |
-1.9 |
0.289 |
0 |
0 |
0 |
0.000 |
| Average: |
171.4 |
-1.9 |
0.308 |
0 |
0 |
0 |
0.000 |
| 34 |
66 |
|
4 |
26 |
5 |
1597 |
◊ |
M |
x,y,z |
1_555 |
24 |
10 |
74275 |
174.5 |
-3.2 |
0.467 |
0 |
0 |
0 |
0.007 |
67 |
|
1 |
25 |
5 |
1600 |
◊ |
A |
x,y,z |
1_555 |
23 |
10 |
74287 |
168.3 |
-3.2 |
0.458 |
0 |
0 |
0 |
0.007 |
| Average: |
171.4 |
-3.2 |
0.462 |
0 |
0 |
0 |
0.007 |
| 35 |
68 |
|
R |
17 |
6 |
6235 |
◊ |
Q |
x,y,z |
1_555 |
12 |
5 |
13685 |
144.3 |
0.1 |
0.578 |
1 |
2 |
0 |
0.003 |
69 |
|
F |
17 |
6 |
6230 |
◊ |
E |
x,y,z |
1_555 |
12 |
5 |
13683 |
144.2 |
0.2 |
0.598 |
1 |
2 |
0 |
0.003 |
| Average: |
144.3 |
0.2 |
0.588 |
1 |
2 |
0 |
0.003 |
| 36 |
70 |
|
R |
15 |
6 |
6235 |
◊ |
N |
x,y,z |
1_555 |
16 |
6 |
54620 |
121.5 |
1.4 |
0.811 |
1 |
1 |
0 |
0.000 |
71 |
|
F |
15 |
6 |
6230 |
◊ |
B |
x,y,z |
1_555 |
16 |
6 |
54605 |
121.0 |
1.4 |
0.813 |
1 |
1 |
0 |
0.000 |
| Average: |
121.3 |
1.4 |
0.812 |
1 |
1 |
0 |
0.000 |
| 37 |
72 |
|
G |
14 |
5 |
10377 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
54605 |
116.5 |
-0.5 |
0.548 |
1 |
0 |
0 |
0.000 |
73 |
|
S |
13 |
5 |
10430 |
◊ |
N |
x,y,z |
1_555 |
13 |
5 |
54620 |
111.4 |
-0.5 |
0.547 |
1 |
0 |
0 |
0.000 |
| Average: |
113.9 |
-0.5 |
0.547 |
1 |
0 |
0 |
0.000 |
| 38 |
74 |
|
L |
14 |
5 |
4624 |
◊ |
L |
-x,y,-z+1 |
2_556 |
14 |
5 |
4624 |
105.5 |
1.3 |
0.725 |
2 |
0 |
0 |
0.000 |
75 |
|
X |
14 |
5 |
4625 |
◊ |
X |
-x,y,-z |
2_555 |
14 |
5 |
4625 |
103.2 |
1.2 |
0.711 |
2 |
0 |
0 |
0.000 |
| Average: |
104.3 |
1.2 |
0.718 |
2 |
0 |
0 |
0.000 |
| 39 |
76 |
|
[BRU]5:22 |
9 |
1 |
450 |
◊ |
N |
x,y,z |
1_555 |
19 |
10 |
54620 |
100.3 |
-2.8 |
0.278 |
1 |
0 |
0 |
0.034 |
77 |
|
[BRU]2:22 |
10 |
1 |
447 |
◊ |
B |
x,y,z |
1_555 |
19 |
10 |
54605 |
100.1 |
-2.8 |
0.279 |
1 |
0 |
0 |
0.034 |
| Average: |
100.2 |
-2.8 |
0.279 |
1 |
0 |
0 |
0.034 |
| 40 |
78 |
|
[BRU]5:22 |
10 |
1 |
450 |
◊ |
6 |
x,y,z |
1_555 |
10 |
2 |
2467 |
78.3 |
1.5 |
0.666 |
1 |
0 |
0 |
0.000 |
79 |
|
[BRU]2:22 |
10 |
1 |
447 |
◊ |
3 |
x,y,z |
1_555 |
12 |
2 |
2461 |
78.2 |
1.5 |
0.679 |
1 |
0 |
0 |
0.000 |
| Average: |
78.2 |
1.5 |
0.672 |
1 |
0 |
0 |
0.000 |
| 41 |
80 |
|
L |
10 |
3 |
4624 |
◊ |
B |
-x,y,-z+1 |
2_556 |
8 |
3 |
54605 |
74.6 |
-0.6 |
0.486 |
1 |
0 |
0 |
0.000 |
81 |
|
X |
11 |
4 |
4625 |
◊ |
N |
-x,y,-z |
2_555 |
8 |
3 |
54620 |
66.2 |
-0.5 |
0.527 |
1 |
0 |
0 |
0.000 |
| Average: |
70.4 |
-0.5 |
0.507 |
1 |
0 |
0 |
0.000 |
| 42 |
82 |
|
L |
10 |
5 |
4624 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
4998 |
71.9 |
-0.5 |
0.446 |
1 |
0 |
0 |
0.000 |
83 |
|
X |
11 |
5 |
4625 |
◊ |
V |
x,y,z |
1_555 |
4 |
2 |
5003 |
71.8 |
-0.5 |
0.435 |
1 |
0 |
0 |
0.000 |
| Average: |
71.8 |
-0.5 |
0.441 |
1 |
0 |
0 |
0.000 |
| 43 |
84 |
|
Q |
8 |
3 |
13685 |
◊ |
N |
x,y,z |
1_555 |
5 |
1 |
54620 |
52.5 |
-1.4 |
0.196 |
0 |
0 |
0 |
0.004 |
85 |
|
E |
7 |
3 |
13683 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
54605 |
52.5 |
-1.4 |
0.192 |
0 |
0 |
0 |
0.004 |
| Average: |
52.5 |
-1.4 |
0.194 |
0 |
0 |
0 |
0.004 |
| 44 |
86 |
|
[ZN]A:2465 |
1 |
1 |
98 |
f |
U |
x,y,z |
1_555 |
7 |
5 |
9457 |
50.1 |
-39.0 |
0.000 |
0 |
0 |
0 |
0.402 |
87 |
|
[ZN]A:2464 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
6 |
5 |
9472 |
49.7 |
-39.0 |
0.000 |
0 |
0 |
0 |
0.402 |
| Average: |
49.9 |
-39.0 |
0.000 |
0 |
0 |
0 |
0.402 |
| 45 |
88 |
|
[ZN]A:2471 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
74287 |
49.5 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.538 |
89 |
|
[ZN]M:2457 |
1 |
1 |
98 |
f |
M |
x,y,z |
1_555 |
2 |
2 |
74275 |
49.1 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.538 |
| Average: |
49.3 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.538 |
| 46 |
90 |
|
[ZN]A:2462 |
1 |
1 |
98 |
f |
X |
x,y,z |
1_555 |
1 |
1 |
4625 |
49.0 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.100 |
91 |
|
[ZN]A:2461 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
2 |
2 |
4624 |
49.0 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| Average: |
49.0 |
-39.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 47 |
92 |
|
[MG]A:2457 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
74287 |
41.0 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.072 |
93 |
|
[MG]A:2458 |
1 |
1 |
98 |
f |
M |
x,y,z |
1_555 |
6 |
4 |
74275 |
38.9 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
39.9 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.072 |
| 48 |
94 |
|
[MG]A:2457 |
1 |
1 |
98 |
◊ |
3 |
x,y,z |
1_555 |
3 |
1 |
2461 |
33.7 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.011 |
95 |
|
[MG]A:2458 |
1 |
1 |
98 |
◊ |
6 |
x,y,z |
1_555 |
4 |
1 |
2467 |
33.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.011 |
| Average: |
33.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.011 |
| 49 |
96 |
|
C |
5 |
3 |
16984 |
◊ |
B |
-x,y,-z+1 |
2_556 |
5 |
2 |
54605 |
27.8 |
0.2 |
0.614 |
0 |
0 |
0 |
0.000 |
97 |
|
O |
4 |
2 |
16973 |
◊ |
N |
-x,y,-z |
2_555 |
3 |
1 |
54620 |
26.4 |
0.2 |
0.552 |
0 |
0 |
0 |
0.000 |
| Average: |
27.1 |
0.2 |
0.583 |
0 |
0 |
0 |
0.000 |
| 50 |
98 |
|
X |
2 |
1 |
4625 |
◊ |
W |
x,y,z |
1_555 |
3 |
2 |
8835 |
23.2 |
0.0 |
0.556 |
0 |
0 |
0 |
0.000 |
99 |
|
L |
2 |
1 |
4624 |
◊ |
K |
x,y,z |
1_555 |
3 |
2 |
8793 |
22.1 |
-0.0 |
0.564 |
0 |
0 |
0 |
0.000 |
| Average: |
22.7 |
0.0 |
0.560 |
0 |
0 |
0 |
0.000 |
| 51 |
100 |
|
G |
2 |
1 |
10377 |
◊ |
M |
x,y,z |
1_555 |
2 |
2 |
74275 |
18.3 |
0.3 |
0.774 |
0 |
0 |
0 |
0.000 |
101 |
|
S |
1 |
1 |
10430 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
74287 |
12.6 |
0.3 |
0.805 |
0 |
0 |
0 |
0.000 |
| Average: |
15.4 |
0.3 |
0.789 |
0 |
0 |
0 |
0.000 |
| 52 |
102 |
|
H |
2 |
1 |
9074 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
54605 |
15.3 |
0.2 |
0.351 |
0 |
0 |
0 |
0.000 |
103 |
|
T |
2 |
1 |
9058 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
54620 |
15.2 |
0.2 |
0.354 |
0 |
0 |
0 |
0.000 |
| Average: |
15.3 |
0.2 |
0.353 |
0 |
0 |
0 |
0.000 |
| 53 |
104 |
|
G |
3 |
2 |
10377 |
◊ |
N |
x,y,z |
1_555 |
5 |
2 |
54620 |
14.3 |
0.3 |
0.731 |
0 |
0 |
0 |
0.000 |
105 |
|
S |
1 |
1 |
10430 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
54605 |
0.5 |
-0.0 |
0.614 |
0 |
0 |
0 |
0.000 |
| Average: |
7.4 |
0.1 |
0.672 |
0 |
0 |
0 |
0.000 |
| 54 |
106 |
|
[BRU]5:22 |
2 |
1 |
450 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
74275 |
13.4 |
0.4 |
0.602 |
0 |
0 |
0 |
0.000 |
107 |
|
[BRU]2:22 |
2 |
1 |
447 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
74287 |
10.6 |
0.4 |
0.569 |
0 |
0 |
0 |
0.000 |
| Average: |
12.0 |
0.4 |
0.585 |
0 |
0 |
0 |
0.000 |
| 55 |
108 |
|
[ZN]A:2468 |
1 |
1 |
98 |
f |
M |
-x,y,-z |
2_555 |
1 |
1 |
74275 |
13.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.066 |
109 |
|
[ZN]A:2467 |
1 |
1 |
98 |
f |
A |
-x,y,-z+1 |
2_556 |
1 |
1 |
74287 |
12.1 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.066 |
| Average: |
12.6 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.066 |
| 56 |
110 |
|
R |
2 |
1 |
6235 |
◊ |
P |
x,y,z |
1_555 |
4 |
2 |
13192 |
10.7 |
0.1 |
0.664 |
0 |
0 |
0 |
0.000 |
111 |
|
F |
2 |
1 |
6230 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
13191 |
9.7 |
0.0 |
0.653 |
0 |
0 |
0 |
0.000 |
| Average: |
10.2 |
0.0 |
0.659 |
0 |
0 |
0 |
0.000 |
| 57 |
112 |
|
[MG]A:2458 |
1 |
1 |
98 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
54620 |
3.8 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
113 |
|
[MG]A:2457 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
54605 |
1.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.002 |
| Average: |
2.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
| 58 |
114 |
|
[ZN]A:2459 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
54605 |
3.3 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.100 |
115 |
|
[ZN]A:2460 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
1 |
1 |
54620 |
2.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.100 |
| Average: |
3.1 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.100 |
|