## |
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 |
89 |
26 |
21026 |
x |
H |
x-1,y,z |
1_455 |
80 |
19 |
21026 |
747.8 |
1.4 |
0.767 |
9 |
1 |
0 |
0.000 |
2 |
|
A |
80 |
21 |
21035 |
x |
A |
x-1,y,z |
1_455 |
87 |
26 |
21035 |
740.7 |
-0.4 |
0.597 |
7 |
0 |
0 |
0.000 |
3 |
|
K |
86 |
26 |
21125 |
x |
K |
x-1,y,z |
1_455 |
79 |
19 |
21125 |
734.5 |
-0.6 |
0.637 |
6 |
2 |
0 |
0.000 |
4 |
|
D |
78 |
20 |
20979 |
x |
D |
x-1,y,z |
1_455 |
82 |
24 |
20979 |
728.7 |
1.1 |
0.773 |
6 |
0 |
0 |
0.000 |
Average: |
737.9 |
0.3 |
0.694 |
7 |
1 |
0 |
0.000 |
2 |
5 |
|
D |
70 |
19 |
20979 |
◊ |
F |
x-1,y,z |
1_455 |
68 |
17 |
20821 |
624.7 |
-0.0 |
0.513 |
4 |
2 |
0 |
0.000 |
6 |
|
G |
67 |
20 |
21020 |
◊ |
H |
x-1,y,z |
1_455 |
77 |
21 |
21026 |
621.1 |
0.6 |
0.666 |
6 |
3 |
0 |
0.000 |
7 |
|
A |
67 |
20 |
21035 |
◊ |
C |
x-1,y,z |
1_455 |
59 |
17 |
20787 |
571.9 |
-0.7 |
0.477 |
5 |
3 |
0 |
0.000 |
8 |
|
J |
61 |
19 |
20900 |
◊ |
K |
x-1,y,z |
1_455 |
67 |
20 |
21125 |
568.1 |
1.6 |
0.768 |
4 |
1 |
0 |
0.000 |
Average: |
596.4 |
0.4 |
0.606 |
5 |
2 |
0 |
0.000 |
3 |
9 |
|
B |
58 |
17 |
21199 |
◊ |
A |
x,y,z |
1_555 |
66 |
22 |
21035 |
573.2 |
-3.0 |
0.450 |
5 |
3 |
0 |
0.195 |
10 |
|
L |
56 |
16 |
21091 |
◊ |
K |
x,y,z |
1_555 |
55 |
21 |
21125 |
556.3 |
-4.7 |
0.257 |
5 |
2 |
0 |
0.195 |
11 |
|
F |
53 |
16 |
20821 |
◊ |
E |
x,y,z |
1_555 |
57 |
21 |
21057 |
549.8 |
-2.3 |
0.460 |
6 |
4 |
0 |
0.195 |
12 |
|
F |
57 |
22 |
20821 |
◊ |
D |
x,y,z |
1_555 |
59 |
18 |
20979 |
541.0 |
-3.3 |
0.417 |
7 |
3 |
0 |
0.195 |
13 |
|
C |
54 |
15 |
20787 |
◊ |
B |
x,y,z |
1_555 |
59 |
22 |
21199 |
536.5 |
-4.2 |
0.343 |
6 |
5 |
0 |
0.195 |
14 |
|
E |
53 |
16 |
21057 |
◊ |
D |
x,y,z |
1_555 |
55 |
21 |
20979 |
535.6 |
-3.8 |
0.343 |
5 |
3 |
0 |
0.195 |
15 |
|
L |
57 |
21 |
21091 |
◊ |
J |
x,y,z |
1_555 |
57 |
18 |
20900 |
526.3 |
-3.6 |
0.376 |
9 |
5 |
0 |
0.195 |
16 |
|
I |
55 |
20 |
21098 |
◊ |
G |
x,y,z |
1_555 |
50 |
15 |
21020 |
519.6 |
-3.0 |
0.420 |
7 |
4 |
0 |
0.195 |
17 |
|
I |
55 |
16 |
21098 |
◊ |
H |
x,y,z |
1_555 |
57 |
21 |
21026 |
517.9 |
-4.7 |
0.286 |
4 |
2 |
0 |
0.195 |
18 |
|
C |
58 |
22 |
20787 |
◊ |
A |
x,y,z |
1_555 |
55 |
16 |
21035 |
517.6 |
-2.5 |
0.458 |
7 |
4 |
0 |
0.195 |
19 |
|
K |
56 |
17 |
21125 |
◊ |
J |
x,y,z |
1_555 |
60 |
25 |
20900 |
511.7 |
-2.7 |
0.463 |
9 |
4 |
0 |
0.195 |
20 |
|
H |
53 |
16 |
21026 |
◊ |
G |
x,y,z |
1_555 |
56 |
22 |
21020 |
509.1 |
-2.9 |
0.439 |
8 |
4 |
0 |
0.195 |
Average: |
532.9 |
-3.4 |
0.393 |
7 |
4 |
0 |
0.195 |
4 |
21 |
|
J |
56 |
17 |
20900 |
x |
J |
x-1,y,z |
1_455 |
54 |
21 |
20900 |
486.3 |
-0.7 |
0.564 |
3 |
2 |
0 |
0.000 |
22 |
|
G |
52 |
14 |
21020 |
x |
G |
x-1,y,z |
1_455 |
48 |
17 |
21020 |
481.0 |
-1.7 |
0.469 |
4 |
4 |
0 |
0.000 |
23 |
|
F |
47 |
16 |
20821 |
x |
F |
x-1,y,z |
1_455 |
50 |
14 |
20821 |
450.5 |
-2.7 |
0.390 |
1 |
3 |
0 |
0.000 |
24 |
|
C |
47 |
16 |
20787 |
x |
C |
x-1,y,z |
1_455 |
47 |
14 |
20787 |
424.7 |
-3.2 |
0.370 |
0 |
1 |
0 |
0.000 |
Average: |
460.6 |
-2.1 |
0.448 |
2 |
3 |
0 |
0.000 |
5 |
25 |
|
B |
53 |
15 |
21199 |
◊ |
J |
x,y,z-1 |
1_554 |
47 |
13 |
20900 |
436.3 |
-1.4 |
0.563 |
3 |
0 |
0 |
0.000 |
26 |
|
G |
50 |
14 |
21020 |
◊ |
E |
x,y,z-1 |
1_554 |
53 |
14 |
21057 |
434.6 |
-0.6 |
0.626 |
6 |
0 |
0 |
0.000 |
27 |
|
I |
48 |
13 |
21098 |
◊ |
F |
x,y,z |
1_555 |
46 |
14 |
20821 |
428.1 |
-0.3 |
0.642 |
4 |
0 |
0 |
0.000 |
28 |
|
L |
56 |
16 |
21091 |
◊ |
C |
x,y,z |
1_555 |
49 |
14 |
20787 |
426.4 |
-1.7 |
0.552 |
3 |
0 |
0 |
0.000 |
Average: |
431.3 |
-1.0 |
0.596 |
4 |
0 |
0 |
0.000 |
6 |
29 |
|
A |
31 |
9 |
21035 |
◊ |
G |
x-1,y-1,z |
1_445 |
27 |
7 |
21020 |
261.9 |
0.5 |
0.683 |
4 |
1 |
0 |
0.000 |
30 |
|
K |
22 |
8 |
21125 |
◊ |
F |
x,y,z |
1_555 |
27 |
9 |
20821 |
203.2 |
-0.5 |
0.582 |
2 |
0 |
0 |
0.000 |
31 |
|
C |
27 |
8 |
20787 |
◊ |
H |
x-1,y,z |
1_455 |
22 |
7 |
21026 |
190.3 |
-0.4 |
0.593 |
2 |
0 |
0 |
0.000 |
32 |
|
J |
22 |
8 |
20900 |
◊ |
D |
x,y-1,z |
1_545 |
22 |
9 |
20979 |
183.4 |
-0.1 |
0.627 |
3 |
0 |
0 |
0.000 |
Average: |
209.7 |
-0.1 |
0.621 |
3 |
0 |
0 |
0.000 |
7 |
33 |
|
[BEZ]B:12 |
9 |
1 |
296 |
f |
B |
x,y,z |
1_555 |
38 |
19 |
21199 |
237.7 |
3.4 |
0.171 |
1 |
0 |
0 |
0.000 |
8 |
34 |
|
[BEZ]D:2385 |
9 |
1 |
292 |
f |
D |
x,y,z |
1_555 |
42 |
20 |
20979 |
233.0 |
3.2 |
0.181 |
1 |
0 |
0 |
0.000 |
35 |
|
[BEZ]A:11 |
9 |
1 |
274 |
f |
A |
x,y,z |
1_555 |
42 |
19 |
21035 |
218.0 |
2.7 |
0.176 |
1 |
0 |
0 |
0.000 |
Average: |
225.5 |
3.0 |
0.178 |
1 |
0 |
0 |
0.000 |
9 |
36 |
|
[BEZ]H:3386 |
9 |
1 |
269 |
f |
H |
x,y,z |
1_555 |
33 |
19 |
21026 |
220.3 |
3.1 |
0.172 |
1 |
0 |
0 |
0.000 |
37 |
|
[BEZ]I:3380 |
9 |
1 |
270 |
f |
I |
x,y,z |
1_555 |
35 |
19 |
21098 |
219.0 |
2.7 |
0.155 |
0 |
0 |
0 |
0.000 |
Average: |
219.6 |
2.9 |
0.163 |
1 |
0 |
0 |
0.000 |
10 |
38 |
|
[BEZ]G:3385 |
9 |
1 |
272 |
f |
G |
x,y,z |
1_555 |
38 |
19 |
21020 |
219.0 |
3.0 |
0.176 |
1 |
0 |
0 |
0.000 |
11 |
39 |
|
[BEZ]L:4380 |
9 |
1 |
268 |
f |
L |
x,y,z |
1_555 |
36 |
18 |
21091 |
217.4 |
2.6 |
0.148 |
0 |
0 |
0 |
0.000 |
12 |
40 |
|
[BEZ]E:2387 |
9 |
1 |
271 |
f |
E |
x,y,z |
1_555 |
39 |
18 |
21057 |
215.9 |
2.2 |
0.133 |
1 |
0 |
0 |
0.000 |
13 |
41 |
|
[SIA]K:1182 |
18 |
1 |
442 |
f |
K |
x,y,z |
1_555 |
26 |
12 |
21125 |
215.7 |
-0.3 |
0.464 |
3 |
0 |
0 |
0.014 |
14 |
42 |
|
[BEZ]K:4386 |
9 |
1 |
269 |
f |
K |
x,y,z |
1_555 |
35 |
18 |
21125 |
215.7 |
2.6 |
0.164 |
1 |
0 |
0 |
0.000 |
15 |
43 |
|
[BEZ]J:5041 |
8 |
1 |
260 |
cf |
J |
x,y,z |
1_555 |
38 |
19 |
20900 |
204.8 |
2.4 |
0.194 |
0 |
0 |
0 |
0.000 |
16 |
44 |
|
[SIA]G:782 |
18 |
1 |
431 |
f |
G |
x,y,z |
1_555 |
30 |
12 |
21020 |
199.9 |
0.8 |
0.545 |
4 |
0 |
0 |
0.008 |
17 |
45 |
|
[SIA]E:582 |
18 |
1 |
426 |
f |
E |
x,y,z |
1_555 |
26 |
11 |
21057 |
195.3 |
0.3 |
0.497 |
4 |
0 |
0 |
0.013 |
18 |
46 |
|
[SIA]A:1180 |
15 |
1 |
427 |
f |
A |
x,y,z |
1_555 |
28 |
13 |
21035 |
192.5 |
1.4 |
0.569 |
3 |
0 |
0 |
0.000 |
19 |
47 |
|
[SIA]A:1181 |
15 |
1 |
412 |
f |
C |
x,y,z |
1_555 |
31 |
13 |
20787 |
190.2 |
0.7 |
0.566 |
2 |
0 |
0 |
0.002 |
20 |
48 |
|
[SIA]I:982 |
15 |
1 |
417 |
f |
I |
x,y,z |
1_555 |
26 |
12 |
21098 |
188.9 |
0.5 |
0.532 |
3 |
0 |
0 |
0.007 |
21 |
49 |
|
[SIA]B:1280 |
16 |
1 |
434 |
f |
B |
x,y,z |
1_555 |
30 |
12 |
21199 |
188.8 |
0.4 |
0.540 |
5 |
0 |
0 |
0.016 |
22 |
50 |
|
[SIA]F:682 |
15 |
1 |
417 |
f |
F |
x,y,z |
1_555 |
29 |
12 |
20821 |
188.7 |
0.3 |
0.517 |
4 |
0 |
0 |
0.013 |
23 |
51 |
|
[SIA]D:2180 |
16 |
1 |
418 |
f |
D |
x,y,z |
1_555 |
27 |
12 |
20979 |
187.6 |
1.9 |
0.690 |
3 |
0 |
0 |
0.000 |
24 |
52 |
|
[SIA]L:1282 |
17 |
1 |
404 |
f |
L |
x,y,z |
1_555 |
26 |
11 |
21091 |
187.5 |
0.8 |
0.532 |
5 |
0 |
0 |
0.012 |
25 |
53 |
|
[SIA]J:1082 |
18 |
1 |
430 |
f |
J |
x,y,z |
1_555 |
30 |
13 |
20900 |
186.6 |
0.7 |
0.508 |
5 |
0 |
0 |
0.013 |
26 |
54 |
|
[BEZ]F:5023 |
8 |
1 |
260 |
cf |
F |
x,y,z |
1_555 |
31 |
15 |
20821 |
185.0 |
2.7 |
0.206 |
0 |
0 |
0 |
0.000 |
27 |
55 |
|
[SIA]H:882 |
16 |
1 |
443 |
f |
H |
x,y,z |
1_555 |
28 |
11 |
21026 |
180.7 |
0.4 |
0.509 |
4 |
0 |
0 |
0.012 |
28 |
56 |
|
[BEZ]C:5013 |
8 |
1 |
260 |
cf |
C |
x,y,z |
1_555 |
27 |
15 |
20787 |
172.9 |
3.0 |
0.211 |
3 |
0 |
0 |
0.000 |
29 |
57 |
|
E |
20 |
11 |
21057 |
◊ |
F |
x-1,y,z |
1_455 |
19 |
8 |
20821 |
167.9 |
1.2 |
0.774 |
1 |
0 |
0 |
0.000 |
58 |
|
G |
21 |
8 |
21020 |
◊ |
I |
x-1,y,z |
1_455 |
27 |
16 |
21098 |
162.1 |
1.1 |
0.760 |
1 |
0 |
0 |
0.000 |
59 |
|
J |
19 |
8 |
20900 |
◊ |
L |
x-1,y,z |
1_455 |
26 |
11 |
21091 |
157.2 |
1.2 |
0.756 |
2 |
1 |
0 |
0.000 |
60 |
|
B |
25 |
16 |
21199 |
◊ |
C |
x-1,y,z |
1_455 |
22 |
9 |
20787 |
150.0 |
0.8 |
0.722 |
1 |
0 |
0 |
0.000 |
Average: |
159.3 |
1.1 |
0.753 |
1 |
0 |
0 |
0.000 |
30 |
61 |
|
[BEZ]A:1385 |
9 |
1 |
274 |
f |
A |
x,y,z |
1_555 |
29 |
12 |
21035 |
160.9 |
4.7 |
0.354 |
1 |
0 |
0 |
0.000 |
31 |
62 |
|
[BEZ]F:5024 |
9 |
1 |
272 |
◊ |
F |
x,y,z |
1_555 |
30 |
12 |
20821 |
157.3 |
4.4 |
0.296 |
0 |
0 |
0 |
0.000 |
32 |
63 |
|
[BEZ]H:3387 |
9 |
1 |
269 |
f |
H |
x,y,z |
1_555 |
29 |
13 |
21026 |
156.1 |
4.9 |
0.392 |
0 |
0 |
0 |
0.000 |
33 |
64 |
|
[BEZ]D:2386 |
9 |
1 |
274 |
f |
D |
x,y,z |
1_555 |
27 |
11 |
20979 |
155.1 |
3.2 |
0.122 |
1 |
0 |
0 |
0.000 |
34 |
65 |
|
[BEZ]J:5042 |
9 |
1 |
272 |
◊ |
J |
x,y,z |
1_555 |
24 |
11 |
20900 |
152.7 |
4.8 |
0.319 |
0 |
0 |
0 |
0.000 |
35 |
66 |
|
[BEZ]E:2386 |
9 |
1 |
268 |
f |
E |
x,y,z |
1_555 |
26 |
11 |
21057 |
152.3 |
4.9 |
0.358 |
0 |
0 |
0 |
0.000 |
36 |
67 |
|
[BEZ]K:4387 |
9 |
1 |
271 |
f |
K |
x,y,z |
1_555 |
23 |
10 |
21125 |
148.8 |
4.7 |
0.293 |
0 |
0 |
0 |
0.000 |
37 |
68 |
|
[BEZ]G:3386 |
9 |
1 |
270 |
◊ |
G |
x,y,z |
1_555 |
24 |
11 |
21020 |
145.6 |
3.9 |
0.269 |
0 |
0 |
0 |
0.000 |
38 |
69 |
|
[BEZ]C:5014 |
9 |
1 |
269 |
◊ |
C |
x,y,z |
1_555 |
20 |
9 |
20787 |
128.5 |
2.3 |
0.063 |
1 |
0 |
0 |
0.000 |
39 |
70 |
|
[BEZ]I:3381 |
9 |
1 |
270 |
f |
I |
x,y,z |
1_555 |
20 |
9 |
21098 |
122.0 |
1.1 |
0.036 |
0 |
0 |
0 |
0.000 |
40 |
71 |
|
[SIA]F:682 |
14 |
1 |
417 |
◊ |
D |
x,y,z |
1_555 |
17 |
8 |
20979 |
116.7 |
0.3 |
0.456 |
1 |
0 |
0 |
0.002 |
41 |
72 |
|
[BEZ]B:1386 |
9 |
1 |
270 |
f |
B |
x,y,z |
1_555 |
22 |
11 |
21199 |
107.5 |
1.4 |
0.048 |
0 |
0 |
0 |
0.000 |
42 |
73 |
|
[SIA]A:1181 |
11 |
1 |
412 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
21035 |
104.6 |
2.1 |
0.704 |
1 |
0 |
0 |
0.000 |
43 |
74 |
|
[BEZ]L:4381 |
9 |
1 |
270 |
f |
L |
x,y,z |
1_555 |
15 |
6 |
21091 |
104.3 |
1.6 |
0.045 |
1 |
0 |
0 |
0.000 |
44 |
75 |
|
[SIA]H:882 |
12 |
1 |
443 |
◊ |
I |
x,y,z |
1_555 |
13 |
7 |
21098 |
100.5 |
1.1 |
0.602 |
0 |
0 |
0 |
0.000 |
45 |
76 |
|
[NAG]B:1279 |
10 |
1 |
357 |
cf |
B |
x,y,z |
1_555 |
13 |
5 |
21199 |
99.8 |
2.4 |
0.361 |
0 |
0 |
0 |
0.000 |
46 |
77 |
|
[SIA]A:1180 |
10 |
1 |
427 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
21199 |
97.0 |
0.5 |
0.557 |
1 |
0 |
0 |
0.000 |
47 |
78 |
|
[NAG]I:3379 |
10 |
1 |
351 |
cf |
I |
x,y,z |
1_555 |
12 |
5 |
21098 |
96.9 |
1.9 |
0.266 |
0 |
0 |
0 |
0.000 |
48 |
79 |
|
[SIA]L:1282 |
10 |
1 |
404 |
◊ |
J |
x,y,z |
1_555 |
14 |
6 |
20900 |
96.7 |
1.5 |
0.634 |
2 |
0 |
0 |
0.000 |
80 |
|
[SIA]I:982 |
9 |
1 |
417 |
◊ |
G |
x,y,z |
1_555 |
14 |
6 |
21020 |
94.9 |
1.2 |
0.641 |
2 |
0 |
0 |
0.000 |
Average: |
95.8 |
1.4 |
0.637 |
2 |
0 |
0 |
0.000 |
49 |
81 |
|
[SO4]C:1285 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
20787 |
95.5 |
-13.0 |
0.866 |
5 |
0 |
0 |
0.132 |
50 |
82 |
|
[NAG]E:2279 |
8 |
1 |
356 |
cf |
E |
x,y,z |
1_555 |
10 |
4 |
21057 |
94.2 |
1.7 |
0.350 |
0 |
0 |
0 |
0.000 |
83 |
|
[NAG]L:4379 |
9 |
1 |
351 |
cf |
L |
x,y,z |
1_555 |
9 |
4 |
21091 |
90.4 |
1.5 |
0.272 |
0 |
0 |
0 |
0.000 |
Average: |
92.3 |
1.6 |
0.311 |
0 |
0 |
0 |
0.000 |
51 |
84 |
|
[NAG]C:1379 |
8 |
1 |
356 |
cf |
C |
x,y,z |
1_555 |
10 |
4 |
20787 |
94.0 |
2.0 |
0.387 |
0 |
0 |
0 |
0.000 |
52 |
85 |
|
[NAG]H:3279 |
8 |
1 |
357 |
cf |
H |
x,y,z |
1_555 |
10 |
5 |
21026 |
91.2 |
1.9 |
0.356 |
0 |
0 |
0 |
0.000 |
53 |
86 |
|
[SO4]A:1184 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
21035 |
90.5 |
-12.5 |
0.785 |
1 |
0 |
0 |
0.112 |
54 |
87 |
|
[NAG]A:1179 |
7 |
1 |
357 |
cf |
A |
x,y,z |
1_555 |
11 |
4 |
21035 |
89.5 |
1.6 |
0.375 |
0 |
0 |
0 |
0.000 |
55 |
88 |
|
[SO4]J:4184 |
5 |
1 |
187 |
f |
J |
x,y,z |
1_555 |
14 |
6 |
20900 |
89.2 |
-12.1 |
0.834 |
2 |
0 |
0 |
0.111 |
56 |
89 |
|
[NAG]D:2179 |
9 |
1 |
359 |
cf |
D |
x,y,z |
1_555 |
11 |
5 |
20979 |
88.8 |
1.7 |
0.299 |
0 |
0 |
0 |
0.000 |
57 |
90 |
|
[SIA]J:1082 |
10 |
1 |
430 |
◊ |
K |
x,y,z |
1_555 |
11 |
6 |
21125 |
88.8 |
1.0 |
0.636 |
0 |
0 |
0 |
0.000 |
58 |
91 |
|
[SO4]H:3385 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
17 |
8 |
21026 |
88.5 |
-12.6 |
0.791 |
3 |
0 |
0 |
0.120 |
59 |
92 |
|
[SO4]H:3284 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
11 |
4 |
21026 |
88.1 |
-12.1 |
0.810 |
1 |
0 |
0 |
0.108 |
93 |
|
[SO4]B:1284 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
21199 |
82.3 |
-10.9 |
0.845 |
2 |
0 |
0 |
0.108 |
Average: |
85.2 |
-11.5 |
0.828 |
2 |
0 |
0 |
0.108 |
60 |
94 |
|
[SO4]G:3184 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
21020 |
86.9 |
-11.9 |
0.810 |
1 |
0 |
0 |
0.106 |
61 |
95 |
|
[SIA]G:782 |
11 |
1 |
431 |
◊ |
H |
x,y,z |
1_555 |
13 |
6 |
21026 |
86.9 |
1.3 |
0.641 |
0 |
0 |
0 |
0.000 |
62 |
96 |
|
[SO4]I:3285 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
14 |
5 |
21098 |
86.8 |
-11.8 |
0.759 |
2 |
0 |
0 |
0.110 |
63 |
97 |
|
[SO4]E:2284 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
21057 |
85.3 |
-11.8 |
0.822 |
3 |
0 |
0 |
0.120 |
64 |
98 |
|
[SO4]F:2285 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
14 |
5 |
20821 |
84.4 |
-11.9 |
0.829 |
2 |
0 |
0 |
0.117 |
65 |
99 |
|
[SO4]D:2384 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
14 |
8 |
20979 |
84.1 |
-10.8 |
0.948 |
2 |
0 |
0 |
0.106 |
66 |
100 |
|
[SO4]K:4284 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
11 |
4 |
21125 |
84.0 |
-11.4 |
0.803 |
4 |
0 |
0 |
0.112 |
67 |
101 |
|
[NAG]K:4279 |
7 |
1 |
357 |
cf |
K |
x,y,z |
1_555 |
9 |
4 |
21125 |
83.8 |
1.9 |
0.401 |
0 |
0 |
0 |
0.000 |
68 |
102 |
|
[NAG]J:4179 |
8 |
1 |
359 |
cf |
J |
x,y,z |
1_555 |
11 |
4 |
20900 |
83.4 |
2.0 |
0.394 |
0 |
0 |
0 |
0.000 |
69 |
103 |
|
[SIA]K:1182 |
11 |
1 |
442 |
◊ |
L |
x,y,z |
1_555 |
10 |
5 |
21091 |
83.1 |
1.2 |
0.658 |
0 |
0 |
0 |
0.000 |
70 |
104 |
|
[SO4]L:4285 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
12 |
4 |
21091 |
82.8 |
-11.2 |
0.830 |
3 |
0 |
0 |
0.107 |
71 |
105 |
|
[SO4]A:1384 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
8 |
21035 |
82.6 |
-11.6 |
0.829 |
2 |
0 |
0 |
0.108 |
72 |
106 |
|
[NAG]F:2379 |
8 |
1 |
364 |
cf |
F |
x,y,z |
1_555 |
9 |
5 |
20821 |
82.5 |
2.0 |
0.352 |
0 |
0 |
0 |
0.000 |
73 |
107 |
|
[SO4]D:2184 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
20979 |
82.5 |
-11.0 |
0.838 |
3 |
0 |
0 |
0.113 |
74 |
108 |
|
[SIA]D:2180 |
8 |
1 |
418 |
◊ |
E |
x,y,z |
1_555 |
10 |
5 |
21057 |
82.2 |
0.8 |
0.630 |
0 |
0 |
0 |
0.000 |
75 |
109 |
|
[SO4]F:2185 |
4 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
14 |
9 |
20821 |
81.7 |
-10.7 |
0.879 |
2 |
0 |
0 |
0.106 |
76 |
110 |
|
[SO4]B:1385 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
21199 |
78.2 |
-11.3 |
0.759 |
2 |
0 |
0 |
0.105 |
77 |
111 |
|
[SO4]K:4385 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
14 |
7 |
21125 |
77.9 |
-11.1 |
0.841 |
2 |
0 |
0 |
0.102 |
78 |
112 |
|
[SO4]E:2385 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
11 |
7 |
21057 |
77.2 |
-10.9 |
0.836 |
3 |
0 |
0 |
0.112 |
79 |
113 |
|
[SO4]C:1185 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
10 |
20787 |
76.3 |
-10.5 |
0.735 |
2 |
0 |
0 |
0.098 |
80 |
114 |
|
[SIA]E:582 |
12 |
1 |
426 |
◊ |
F |
x,y,z |
1_555 |
10 |
6 |
20821 |
75.7 |
1.7 |
0.696 |
0 |
0 |
0 |
0.000 |
81 |
115 |
|
[SO4]J:4185 |
4 |
1 |
187 |
f |
L |
x,y,z |
1_555 |
15 |
10 |
21091 |
75.5 |
-10.4 |
0.836 |
3 |
0 |
0 |
0.100 |
82 |
116 |
|
[SO4]G:3384 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
15 |
9 |
21020 |
74.9 |
-10.5 |
0.736 |
3 |
0 |
0 |
0.102 |
83 |
117 |
|
[SIA]B:1280 |
9 |
1 |
434 |
◊ |
C |
x,y,z |
1_555 |
13 |
7 |
20787 |
74.1 |
0.0 |
0.516 |
0 |
0 |
0 |
0.000 |
84 |
118 |
|
[SO4]I:3185 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
16 |
10 |
21098 |
72.4 |
-10.0 |
0.815 |
2 |
0 |
0 |
0.094 |
85 |
119 |
|
[NAG]G:3179 |
8 |
1 |
356 |
cf |
G |
x,y,z |
1_555 |
8 |
3 |
21020 |
66.4 |
2.0 |
0.328 |
0 |
0 |
0 |
0.000 |
86 |
120 |
|
[SO4]J:4384 |
4 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
10 |
6 |
20900 |
65.0 |
-9.1 |
0.761 |
1 |
0 |
0 |
0.081 |
87 |
121 |
|
[SO4]A:1384 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
21199 |
64.9 |
-8.4 |
0.726 |
1 |
0 |
0 |
0.076 |
88 |
122 |
|
[SO4]I:3185 |
5 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
9 |
4 |
21020 |
60.7 |
-8.4 |
0.411 |
0 |
0 |
0 |
0.072 |
123 |
|
[SO4]C:1185 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
21035 |
55.2 |
-6.8 |
0.680 |
0 |
0 |
0 |
0.072 |
Average: |
58.0 |
-7.6 |
0.545 |
0 |
0 |
0 |
0.072 |
89 |
124 |
|
[SO4]J:4185 |
5 |
1 |
187 |
◊ |
J |
x,y,z |
1_555 |
10 |
4 |
20900 |
59.1 |
-8.0 |
0.581 |
0 |
0 |
0 |
0.068 |
90 |
125 |
|
[SO4]K:4385 |
5 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
5 |
4 |
21091 |
58.8 |
-7.3 |
0.655 |
1 |
0 |
0 |
0.066 |
91 |
126 |
|
[SO4]J:4384 |
5 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
7 |
4 |
21125 |
57.6 |
-7.1 |
0.592 |
0 |
0 |
0 |
0.060 |
92 |
127 |
|
[SO4]B:1385 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
20787 |
57.5 |
-7.1 |
0.707 |
1 |
0 |
0 |
0.065 |
93 |
128 |
|
[NAG]F:2379 |
4 |
1 |
364 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
20979 |
57.3 |
1.7 |
0.602 |
0 |
0 |
0 |
0.000 |
94 |
129 |
|
[SO4]A:1184 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
20787 |
54.5 |
-7.1 |
0.671 |
0 |
0 |
0 |
0.061 |
130 |
|
[SO4]J:4184 |
5 |
1 |
187 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
21091 |
47.4 |
-6.6 |
0.565 |
0 |
0 |
0 |
0.061 |
Average: |
51.0 |
-6.8 |
0.618 |
0 |
0 |
0 |
0.061 |
95 |
131 |
|
[SO4]G:3384 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
21026 |
54.4 |
-6.6 |
0.772 |
2 |
0 |
0 |
0.064 |
96 |
132 |
|
E |
7 |
2 |
21057 |
x |
E |
x-1,y,z |
1_455 |
9 |
3 |
21057 |
52.1 |
1.1 |
0.810 |
0 |
0 |
0 |
0.000 |
133 |
|
I |
4 |
2 |
21098 |
x |
I |
x-1,y,z |
1_455 |
6 |
2 |
21098 |
43.3 |
-0.1 |
0.538 |
0 |
0 |
0 |
0.000 |
134 |
|
B |
6 |
2 |
21199 |
x |
B |
x-1,y,z |
1_455 |
5 |
2 |
21199 |
40.6 |
0.2 |
0.701 |
0 |
0 |
0 |
0.000 |
135 |
|
L |
2 |
1 |
21091 |
x |
L |
x-1,y,z |
1_455 |
3 |
1 |
21091 |
30.5 |
1.4 |
0.912 |
0 |
0 |
0 |
0.000 |
Average: |
41.6 |
0.7 |
0.740 |
0 |
0 |
0 |
0.000 |
97 |
136 |
|
[SO4]G:3184 |
5 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
10 |
4 |
21098 |
50.1 |
-7.1 |
0.647 |
0 |
0 |
0 |
0.061 |
98 |
137 |
|
[SO4]F:2285 |
4 |
1 |
187 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
21057 |
49.8 |
-7.3 |
0.616 |
0 |
0 |
0 |
0.067 |
99 |
138 |
|
[SO4]K:4284 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
10 |
5 |
20900 |
48.7 |
-6.5 |
0.609 |
0 |
0 |
0 |
0.056 |
100 |
139 |
|
[SO4]J:4384 |
4 |
1 |
186 |
◊ |
K |
x-1,y,z |
1_455 |
7 |
2 |
21125 |
48.6 |
-4.6 |
0.931 |
1 |
0 |
0 |
0.000 |
101 |
140 |
|
[SO4]E:2385 |
5 |
1 |
187 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
20821 |
47.6 |
-6.0 |
0.714 |
2 |
0 |
0 |
0.063 |
102 |
141 |
|
[SIA]G:782 |
4 |
1 |
431 |
f |
[NAG]G:3179 |
x,y,z |
1_555 |
6 |
1 |
356 |
47.2 |
-0.5 |
0.159 |
1 |
0 |
0 |
0.008 |
103 |
142 |
|
B |
6 |
3 |
21199 |
◊ |
E |
x,y-1,z-1 |
1_544 |
9 |
3 |
21057 |
46.5 |
-0.1 |
0.612 |
0 |
0 |
0 |
0.000 |
143 |
|
B |
4 |
1 |
21199 |
◊ |
E |
x-1,y-1,z-1 |
1_444 |
3 |
1 |
21057 |
38.9 |
0.1 |
0.687 |
1 |
0 |
0 |
0.000 |
144 |
|
L |
4 |
3 |
21091 |
◊ |
I |
x-1,y,z |
1_455 |
5 |
2 |
21098 |
34.0 |
0.3 |
0.743 |
1 |
0 |
0 |
0.000 |
145 |
|
L |
4 |
2 |
21091 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
21098 |
13.2 |
-0.1 |
0.578 |
0 |
0 |
0 |
0.000 |
Average: |
33.1 |
0.1 |
0.655 |
1 |
0 |
0 |
0.000 |
104 |
146 |
|
[SO4]H:3284 |
5 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
21020 |
46.3 |
-6.6 |
0.585 |
0 |
0 |
0 |
0.057 |
105 |
147 |
|
[SO4]D:2184 |
4 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
20821 |
46.0 |
-6.4 |
0.540 |
0 |
0 |
0 |
0.059 |
106 |
148 |
|
[SO4]B:1284 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
21035 |
45.5 |
-6.4 |
0.586 |
0 |
0 |
0 |
0.055 |
107 |
149 |
|
[SO4]F:2185 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
20979 |
43.6 |
-5.6 |
0.580 |
2 |
0 |
0 |
0.060 |
108 |
150 |
|
[SIA]J:1082 |
4 |
1 |
430 |
f |
[NAG]J:4179 |
x,y,z |
1_555 |
5 |
1 |
359 |
43.2 |
-1.0 |
0.162 |
0 |
0 |
0 |
0.008 |
109 |
151 |
|
[SO4]H:3385 |
4 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
21098 |
42.2 |
-5.7 |
0.373 |
1 |
0 |
0 |
0.053 |
110 |
152 |
|
[NAG]K:4279 |
2 |
1 |
357 |
◊ |
L |
x,y,z |
1_555 |
6 |
1 |
21091 |
41.9 |
1.2 |
0.556 |
0 |
0 |
0 |
0.000 |
111 |
153 |
|
[SO4]D:2384 |
4 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
5 |
4 |
21057 |
41.7 |
-5.4 |
0.478 |
1 |
0 |
0 |
0.054 |
112 |
154 |
|
[SO4]E:2284 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
20979 |
40.8 |
-6.1 |
0.586 |
0 |
0 |
0 |
0.056 |
113 |
155 |
|
[SO4]G:3384 |
4 |
1 |
187 |
◊ |
H |
x-1,y,z |
1_455 |
4 |
2 |
21026 |
40.4 |
-3.1 |
0.975 |
1 |
0 |
0 |
0.000 |
114 |
156 |
|
[SO4]L:4285 |
4 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
7 |
4 |
21125 |
39.9 |
-5.2 |
0.595 |
0 |
0 |
0 |
0.044 |
115 |
157 |
|
[NAG]G:3179 |
3 |
1 |
356 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
21026 |
39.8 |
1.0 |
0.533 |
0 |
0 |
0 |
0.000 |
116 |
158 |
|
A |
3 |
1 |
21035 |
◊ |
[SO4]C:1185 |
x-1,y,z |
1_455 |
4 |
1 |
186 |
39.5 |
-3.3 |
0.965 |
1 |
0 |
0 |
0.000 |
117 |
159 |
|
[SO4]I:3285 |
4 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
21026 |
38.6 |
-5.6 |
0.599 |
0 |
0 |
0 |
0.048 |
118 |
160 |
|
[SO4]C:1285 |
5 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
21199 |
36.8 |
-5.2 |
0.645 |
0 |
0 |
0 |
0.045 |
119 |
161 |
|
[NAG]J:4179 |
2 |
1 |
359 |
◊ |
K |
x,y,z |
1_555 |
5 |
2 |
21125 |
36.3 |
1.2 |
0.627 |
0 |
0 |
0 |
0.000 |
120 |
162 |
|
[NAG]D:2179 |
4 |
1 |
359 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
21057 |
35.5 |
1.2 |
0.501 |
0 |
0 |
0 |
0.000 |
121 |
163 |
|
[SIA]F:682 |
3 |
1 |
417 |
f |
[NAG]F:2379 |
x,y,z |
1_555 |
5 |
1 |
364 |
35.3 |
-0.0 |
0.197 |
1 |
0 |
0 |
0.004 |
122 |
164 |
|
[SIA]D:2180 |
3 |
1 |
418 |
f |
[NAG]D:2179 |
x,y,z |
1_555 |
5 |
1 |
359 |
35.0 |
-0.9 |
0.161 |
0 |
0 |
0 |
0.008 |
123 |
165 |
|
[NAG]A:1179 |
2 |
1 |
357 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
21199 |
31.8 |
0.8 |
0.574 |
0 |
0 |
0 |
0.000 |
166 |
|
[NAG]C:1379 |
3 |
1 |
356 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
21035 |
30.2 |
1.1 |
0.493 |
0 |
0 |
0 |
0.000 |
167 |
|
[NAG]E:2279 |
3 |
1 |
356 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
20821 |
21.9 |
0.4 |
0.362 |
0 |
0 |
0 |
0.000 |
Average: |
28.0 |
0.8 |
0.476 |
0 |
0 |
0 |
0.000 |
124 |
168 |
|
D |
3 |
1 |
20979 |
◊ |
[SO4]F:2185 |
x-1,y,z |
1_455 |
3 |
1 |
187 |
31.6 |
-2.7 |
0.965 |
1 |
0 |
0 |
0.000 |
125 |
169 |
|
[SIA]B:1280 |
3 |
1 |
434 |
f |
[NAG]B:1279 |
x,y,z |
1_555 |
4 |
1 |
357 |
30.7 |
0.3 |
0.276 |
0 |
0 |
0 |
0.000 |
126 |
170 |
|
[NAG]H:3279 |
3 |
1 |
357 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
21098 |
29.3 |
0.5 |
0.373 |
0 |
0 |
0 |
0.000 |
127 |
171 |
|
[NAG]L:4379 |
2 |
1 |
351 |
◊ |
J |
x,y,z |
1_555 |
7 |
2 |
20900 |
28.5 |
0.9 |
0.634 |
0 |
0 |
0 |
0.000 |
128 |
172 |
|
[NAG]I:3379 |
3 |
1 |
351 |
◊ |
G |
x,y,z |
1_555 |
4 |
1 |
21020 |
28.0 |
0.7 |
0.373 |
0 |
0 |
0 |
0.000 |
129 |
173 |
|
[SIA]A:1181 |
3 |
1 |
412 |
f |
[NAG]C:1379 |
x,y,z |
1_555 |
2 |
1 |
356 |
23.7 |
0.3 |
0.411 |
0 |
0 |
0 |
0.000 |
130 |
174 |
|
K |
5 |
3 |
21125 |
◊ |
F |
x-1,y,z |
1_455 |
4 |
2 |
20821 |
23.1 |
0.1 |
0.571 |
0 |
0 |
0 |
0.000 |
175 |
|
H |
5 |
3 |
21026 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
20787 |
21.4 |
0.2 |
0.706 |
0 |
0 |
0 |
0.000 |
176 |
|
J |
2 |
2 |
20900 |
◊ |
D |
x-1,y-1,z |
1_445 |
2 |
2 |
20979 |
2.1 |
0.1 |
0.686 |
0 |
0 |
0 |
0.000 |
177 |
|
A |
1 |
1 |
21035 |
◊ |
G |
x,y-1,z |
1_545 |
1 |
1 |
21020 |
0.3 |
0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
Average: |
11.7 |
0.1 |
0.655 |
0 |
0 |
0 |
0.000 |
131 |
178 |
|
[SIA]E:582 |
2 |
1 |
426 |
f |
[NAG]E:2279 |
x,y,z |
1_555 |
1 |
1 |
356 |
23.0 |
0.1 |
0.443 |
0 |
0 |
0 |
0.000 |
132 |
179 |
|
[SIA]H:882 |
3 |
1 |
443 |
f |
[NAG]H:3279 |
x,y,z |
1_555 |
5 |
1 |
357 |
22.8 |
-0.4 |
0.196 |
0 |
0 |
0 |
0.004 |
133 |
180 |
|
[NAG]B:1279 |
4 |
1 |
357 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
20787 |
21.8 |
0.6 |
0.393 |
0 |
0 |
0 |
0.000 |
134 |
181 |
|
C |
3 |
2 |
20787 |
f |
[BEZ]C:5014 |
x-1,y,z |
1_455 |
3 |
1 |
269 |
21.1 |
0.4 |
0.135 |
0 |
0 |
0 |
0.000 |
135 |
182 |
|
[SIA]A:1180 |
3 |
1 |
427 |
f |
[NAG]A:1179 |
x,y,z |
1_555 |
5 |
1 |
357 |
19.5 |
-0.5 |
0.165 |
0 |
0 |
0 |
0.004 |
136 |
183 |
|
[BEZ]J:5042 |
3 |
1 |
272 |
f |
J |
x-1,y,z |
1_455 |
2 |
1 |
20900 |
15.6 |
-0.1 |
0.056 |
0 |
0 |
0 |
0.000 |
137 |
184 |
|
[SIA]I:982 |
2 |
1 |
417 |
f |
[NAG]I:3379 |
x,y,z |
1_555 |
4 |
1 |
351 |
14.7 |
-0.2 |
0.222 |
0 |
0 |
0 |
0.001 |
138 |
185 |
|
F |
2 |
1 |
20821 |
f |
[BEZ]F:5024 |
x-1,y,z |
1_455 |
3 |
1 |
272 |
12.1 |
-0.0 |
0.064 |
0 |
0 |
0 |
0.000 |
186 |
|
[BEZ]G:3386 |
3 |
1 |
270 |
f |
G |
x-1,y,z |
1_455 |
2 |
1 |
21020 |
10.8 |
-0.1 |
0.083 |
0 |
0 |
0 |
0.000 |
Average: |
11.5 |
-0.1 |
0.073 |
0 |
0 |
0 |
0.001 |
139 |
187 |
|
[SIA]L:1282 |
2 |
1 |
404 |
f |
[NAG]L:4379 |
x,y,z |
1_555 |
3 |
1 |
351 |
11.4 |
-0.3 |
0.211 |
0 |
0 |
0 |
0.003 |
140 |
188 |
|
[SIA]K:1182 |
1 |
1 |
442 |
f |
[NAG]K:4279 |
x,y,z |
1_555 |
1 |
1 |
357 |
2.6 |
0.0 |
0.239 |
0 |
0 |
0 |
0.000 |
|