## |
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 |
|
W |
102 |
16 |
2483 |
◊ |
A |
x,y,z |
1_555 |
119 |
36 |
18400 |
1021.1 |
-15.5 |
0.134 |
13 |
5 |
0 |
0.202 |
2 |
|
Y |
96 |
15 |
2976 |
◊ |
C |
x,y,z |
1_555 |
122 |
37 |
18268 |
989.2 |
-14.4 |
0.148 |
15 |
6 |
0 |
0.202 |
Average: |
1005.1 |
-14.9 |
0.141 |
14 |
6 |
0 |
0.202 |
2 |
3 |
|
C |
111 |
29 |
18268 |
◊ |
A |
x,y,z |
1_555 |
104 |
30 |
18400 |
1012.5 |
0.5 |
0.777 |
12 |
12 |
0 |
0.000 |
3 |
4 |
|
B |
102 |
29 |
18172 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
106 |
30 |
18241 |
989.6 |
0.8 |
0.802 |
13 |
8 |
0 |
0.000 |
4 |
5 |
|
X |
96 |
16 |
3140 |
◊ |
B |
x,y,z |
1_555 |
123 |
36 |
18172 |
985.4 |
-16.7 |
0.047 |
14 |
3 |
0 |
0.173 |
6 |
|
Z |
97 |
16 |
2940 |
◊ |
D |
x,y,z |
1_555 |
119 |
35 |
18241 |
974.9 |
-15.3 |
0.073 |
13 |
4 |
0 |
0.173 |
Average: |
980.2 |
-16.0 |
0.060 |
14 |
4 |
0 |
0.173 |
5 |
7 |
|
X |
60 |
15 |
3140 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
70 |
22 |
18268 |
616.7 |
8.3 |
0.979 |
15 |
10 |
0 |
0.000 |
8 |
|
A |
63 |
20 |
18400 |
◊ |
Z |
-x+1,y-1/2,-z+1 |
2_646 |
56 |
13 |
2940 |
552.7 |
6.1 |
0.956 |
13 |
6 |
0 |
0.000 |
Average: |
584.7 |
7.2 |
0.967 |
14 |
8 |
0 |
0.000 |
6 |
9 |
|
B |
69 |
21 |
18172 |
◊ |
A |
x,y,z |
1_555 |
67 |
20 |
18400 |
602.3 |
-6.8 |
0.214 |
3 |
4 |
0 |
0.000 |
10 |
|
D |
71 |
19 |
18241 |
◊ |
C |
x,y,z |
1_555 |
67 |
19 |
18268 |
571.5 |
-7.5 |
0.196 |
1 |
2 |
0 |
0.000 |
Average: |
586.9 |
-7.2 |
0.205 |
2 |
3 |
0 |
0.000 |
7 |
11 |
|
Y |
32 |
7 |
2976 |
◊ |
B |
x,y,z |
1_555 |
40 |
13 |
18172 |
291.6 |
1.8 |
0.841 |
3 |
5 |
0 |
0.000 |
12 |
|
W |
14 |
4 |
2483 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
18241 |
95.6 |
2.0 |
0.806 |
3 |
2 |
0 |
0.000 |
Average: |
193.6 |
1.9 |
0.824 |
3 |
4 |
0 |
0.000 |
8 |
13 |
|
A |
31 |
7 |
18400 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
32 |
11 |
18268 |
273.7 |
-1.4 |
0.503 |
2 |
2 |
0 |
0.000 |
14 |
|
A |
31 |
11 |
18400 |
◊ |
C |
-x+1,y-1/2,-z+2 |
2_647 |
29 |
7 |
18268 |
272.3 |
-0.5 |
0.553 |
3 |
5 |
0 |
0.000 |
Average: |
273.0 |
-0.9 |
0.528 |
3 |
4 |
0 |
0.000 |
9 |
15 |
|
D |
22 |
6 |
18241 |
◊ |
B |
x,y,z |
1_555 |
22 |
6 |
18172 |
227.4 |
0.6 |
0.742 |
5 |
4 |
0 |
0.000 |
10 |
16 |
|
X |
20 |
4 |
3140 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
19 |
6 |
18241 |
211.3 |
-1.4 |
0.480 |
0 |
0 |
0 |
0.000 |
17 |
|
B |
15 |
5 |
18172 |
◊ |
Z |
-x+1,y-1/2,-z+1 |
2_646 |
20 |
4 |
2940 |
197.6 |
-1.9 |
0.411 |
1 |
0 |
0 |
0.000 |
Average: |
204.4 |
-1.6 |
0.445 |
1 |
0 |
0 |
0.000 |
11 |
18 |
|
B |
20 |
5 |
18172 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
19 |
7 |
18268 |
182.9 |
-1.6 |
0.351 |
1 |
5 |
0 |
0.000 |
19 |
|
A |
18 |
7 |
18400 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
20 |
5 |
18241 |
179.6 |
-1.8 |
0.323 |
1 |
5 |
0 |
0.000 |
Average: |
181.3 |
-1.7 |
0.337 |
1 |
5 |
0 |
0.000 |
12 |
20 |
|
A |
17 |
4 |
18400 |
◊ |
D |
x-1,y,z |
1_455 |
23 |
7 |
18241 |
180.4 |
-3.1 |
0.222 |
2 |
0 |
0 |
0.000 |
21 |
|
B |
22 |
7 |
18172 |
◊ |
C |
x,y,z-1 |
1_554 |
20 |
4 |
18268 |
173.0 |
-2.6 |
0.290 |
3 |
0 |
0 |
0.000 |
Average: |
176.7 |
-2.8 |
0.256 |
3 |
0 |
0 |
0.000 |
13 |
22 |
|
W |
18 |
4 |
2483 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
18268 |
154.7 |
-0.5 |
0.648 |
1 |
0 |
0 |
0.000 |
14 |
23 |
|
Y |
17 |
4 |
2976 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
18400 |
150.3 |
-0.8 |
0.576 |
1 |
0 |
0 |
0.000 |
15 |
24 |
|
[PGO]D:511 |
5 |
1 |
210 |
f |
D |
x,y,z |
1_555 |
20 |
9 |
18241 |
147.4 |
5.6 |
0.705 |
4 |
0 |
0 |
0.000 |
16 |
25 |
|
[PGO]D:519 |
5 |
1 |
212 |
f |
D |
x,y,z |
1_555 |
23 |
12 |
18241 |
144.8 |
5.1 |
0.572 |
2 |
0 |
0 |
0.000 |
17 |
26 |
|
[PGO]A:518 |
5 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
24 |
13 |
18400 |
140.5 |
5.4 |
0.573 |
5 |
0 |
0 |
0.000 |
18 |
27 |
|
[PGO]B:517 |
5 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
25 |
13 |
18172 |
138.3 |
5.1 |
0.583 |
3 |
0 |
0 |
0.000 |
19 |
28 |
|
[PGO]C:524 |
5 |
1 |
210 |
◊ |
C |
x,y,z |
1_555 |
23 |
12 |
18268 |
138.3 |
5.3 |
0.595 |
4 |
0 |
0 |
0.000 |
20 |
29 |
|
[PGO]D:513 |
5 |
1 |
206 |
◊ |
D |
x,y,z |
1_555 |
22 |
8 |
18241 |
133.4 |
4.6 |
0.517 |
2 |
0 |
0 |
0.000 |
21 |
30 |
|
[PGO]A:513 |
5 |
1 |
208 |
◊ |
A |
x,y,z |
1_555 |
23 |
9 |
18400 |
125.7 |
4.2 |
0.532 |
1 |
0 |
0 |
0.000 |
22 |
31 |
|
[PGO]A:514 |
5 |
1 |
209 |
f |
A |
x,y,z |
1_555 |
22 |
12 |
18400 |
124.7 |
4.0 |
0.584 |
1 |
0 |
0 |
0.000 |
32 |
|
[PGO]C:520 |
5 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
21 |
12 |
18268 |
123.1 |
3.9 |
0.586 |
0 |
0 |
0 |
0.000 |
Average: |
123.9 |
4.0 |
0.585 |
1 |
0 |
0 |
0.000 |
23 |
33 |
|
[PGO]D:518 |
5 |
1 |
211 |
◊ |
D |
x,y,z |
1_555 |
18 |
9 |
18241 |
124.4 |
3.9 |
0.520 |
3 |
0 |
0 |
0.000 |
24 |
34 |
|
[PEG]B:513 |
7 |
1 |
255 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
18172 |
119.9 |
3.4 |
0.423 |
1 |
0 |
0 |
0.000 |
25 |
35 |
|
[PGO]D:520 |
5 |
1 |
212 |
f |
D |
x,y,z |
1_555 |
19 |
8 |
18241 |
116.1 |
3.5 |
0.476 |
1 |
0 |
0 |
0.000 |
26 |
36 |
|
[PGO]B:520 |
5 |
1 |
208 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
22 |
9 |
18241 |
115.1 |
3.5 |
0.479 |
3 |
0 |
0 |
0.000 |
27 |
37 |
|
[PGO]C:511 |
5 |
1 |
209 |
f |
C |
x,y,z |
1_555 |
18 |
8 |
18268 |
114.7 |
2.2 |
0.291 |
0 |
0 |
0 |
0.000 |
28 |
38 |
|
[PGO]C:519 |
5 |
1 |
209 |
◊ |
C |
x,y,z |
1_555 |
24 |
9 |
18268 |
114.3 |
3.2 |
0.452 |
3 |
0 |
0 |
0.000 |
29 |
39 |
|
[PGO]C:514 |
5 |
1 |
211 |
◊ |
C |
x,y,z |
1_555 |
17 |
9 |
18268 |
113.1 |
3.6 |
0.519 |
3 |
0 |
0 |
0.000 |
30 |
40 |
|
[PGO]D:512 |
5 |
1 |
211 |
f |
D |
x,y,z |
1_555 |
22 |
7 |
18241 |
112.4 |
2.7 |
0.334 |
2 |
0 |
0 |
0.000 |
31 |
41 |
|
[PGO]A:512 |
5 |
1 |
211 |
◊ |
A |
x,y,z |
1_555 |
14 |
6 |
18400 |
111.6 |
3.3 |
0.313 |
1 |
0 |
0 |
0.000 |
32 |
42 |
|
[PGO]D:510 |
5 |
1 |
212 |
f |
D |
x,y,z |
1_555 |
20 |
9 |
18241 |
109.8 |
3.3 |
0.375 |
6 |
0 |
0 |
0.000 |
33 |
43 |
|
[PGO]C:521 |
5 |
1 |
211 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
18268 |
108.7 |
3.7 |
0.463 |
0 |
0 |
0 |
0.000 |
34 |
44 |
|
[PGO]C:515 |
5 |
1 |
210 |
◊ |
C |
x,y,z |
1_555 |
19 |
7 |
18268 |
108.5 |
3.5 |
0.394 |
1 |
0 |
0 |
0.000 |
35 |
45 |
|
[PGO]D:516 |
5 |
1 |
208 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
18241 |
106.5 |
4.2 |
0.486 |
0 |
0 |
0 |
0.000 |
36 |
46 |
|
[PEG]B:511 |
7 |
1 |
253 |
◊ |
B |
x,y,z |
1_555 |
14 |
6 |
18172 |
102.4 |
2.7 |
0.275 |
0 |
0 |
0 |
0.000 |
37 |
47 |
|
[GOL]B:516 |
6 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
18172 |
101.5 |
-0.7 |
0.464 |
1 |
0 |
0 |
0.008 |
38 |
48 |
|
[PGO]A:517 |
5 |
1 |
209 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
18400 |
100.9 |
2.5 |
0.333 |
2 |
0 |
0 |
0.000 |
39 |
49 |
|
[PGO]D:514 |
4 |
1 |
210 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
18241 |
100.5 |
3.3 |
0.441 |
1 |
0 |
0 |
0.000 |
40 |
50 |
|
[PEG]B:514 |
7 |
1 |
262 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
18172 |
97.9 |
1.8 |
0.245 |
0 |
0 |
0 |
0.000 |
41 |
51 |
|
[GOL]B:512 |
6 |
1 |
220 |
f |
B |
x,y,z |
1_555 |
21 |
7 |
18172 |
97.7 |
-0.4 |
0.537 |
0 |
0 |
0 |
0.003 |
42 |
52 |
|
[PGO]A:516 |
5 |
1 |
210 |
◊ |
A |
x,y,z |
1_555 |
20 |
6 |
18400 |
97.5 |
2.7 |
0.224 |
1 |
0 |
0 |
0.000 |
43 |
53 |
|
[PEG]A:520 |
7 |
1 |
265 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
18400 |
96.3 |
3.1 |
0.355 |
0 |
0 |
0 |
0.000 |
44 |
54 |
|
A |
16 |
6 |
18400 |
f |
[GOL]C:522 |
-x+1,y-1/2,-z+2 |
2_647 |
6 |
1 |
219 |
95.8 |
-1.0 |
0.432 |
1 |
0 |
0 |
0.013 |
45 |
55 |
|
[GOL]C:512 |
6 |
1 |
221 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
18268 |
94.2 |
-0.3 |
0.551 |
1 |
0 |
0 |
0.005 |
46 |
56 |
|
[PGO]A:515 |
5 |
1 |
210 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
18400 |
93.1 |
1.9 |
0.161 |
1 |
0 |
0 |
0.000 |
47 |
57 |
|
[PGO]B:515 |
5 |
1 |
211 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
18172 |
93.0 |
2.4 |
0.342 |
5 |
0 |
0 |
0.000 |
48 |
58 |
|
[PGO]D:515 |
5 |
1 |
211 |
f |
D |
x,y,z |
1_555 |
18 |
6 |
18241 |
91.9 |
2.2 |
0.210 |
4 |
0 |
0 |
0.000 |
49 |
59 |
|
[PGO]C:517 |
5 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
20 |
5 |
18268 |
88.7 |
1.9 |
0.199 |
1 |
0 |
0 |
0.000 |
50 |
60 |
|
[PGO]C:518 |
5 |
1 |
211 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
18268 |
86.2 |
1.6 |
0.107 |
0 |
0 |
0 |
0.000 |
51 |
61 |
|
[PGO]A:510 |
4 |
1 |
209 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
18400 |
84.8 |
2.0 |
0.225 |
3 |
0 |
0 |
0.000 |
52 |
62 |
|
[PGO]A:519 |
5 |
1 |
210 |
f |
C |
-x,y-1/2,-z+1 |
2_546 |
15 |
5 |
18268 |
84.2 |
1.7 |
0.185 |
1 |
0 |
0 |
0.000 |
53 |
63 |
|
[GOL]C:522 |
6 |
1 |
219 |
◊ |
C |
x,y,z |
1_555 |
13 |
4 |
18268 |
83.3 |
-0.6 |
0.460 |
1 |
0 |
0 |
0.000 |
54 |
64 |
|
[PGO]A:519 |
5 |
1 |
210 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
18400 |
82.9 |
2.7 |
0.326 |
0 |
0 |
0 |
0.000 |
55 |
65 |
|
[PGO]D:517 |
4 |
1 |
210 |
◊ |
D |
x,y,z |
1_555 |
14 |
7 |
18241 |
80.2 |
2.4 |
0.395 |
0 |
0 |
0 |
0.000 |
56 |
66 |
|
[PGO]C:523 |
4 |
1 |
212 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
18268 |
79.6 |
2.6 |
0.437 |
0 |
0 |
0 |
0.000 |
57 |
67 |
|
[PGO]D:515 |
5 |
1 |
211 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
18268 |
79.0 |
2.6 |
0.222 |
0 |
0 |
0 |
0.000 |
58 |
68 |
|
[PGO]B:515 |
5 |
1 |
211 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
18400 |
76.5 |
2.4 |
0.206 |
1 |
0 |
0 |
0.000 |
59 |
69 |
|
[PGO]C:516 |
5 |
1 |
209 |
◊ |
C |
x,y,z |
1_555 |
14 |
4 |
18268 |
73.3 |
2.1 |
0.213 |
0 |
0 |
0 |
0.000 |
60 |
70 |
|
[PGO]B:519 |
5 |
1 |
211 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
18172 |
72.0 |
1.2 |
0.733 |
2 |
0 |
0 |
0.000 |
61 |
71 |
|
[GOL]C:512 |
6 |
1 |
221 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
18400 |
71.8 |
-0.2 |
0.546 |
1 |
0 |
0 |
0.000 |
62 |
72 |
|
C |
14 |
2 |
18268 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
18172 |
69.7 |
0.1 |
0.670 |
0 |
0 |
0 |
0.000 |
73 |
|
D |
8 |
3 |
18241 |
◊ |
A |
x,y,z |
1_555 |
11 |
2 |
18400 |
67.6 |
0.1 |
0.667 |
0 |
0 |
0 |
0.000 |
Average: |
68.6 |
0.1 |
0.669 |
0 |
0 |
0 |
0.000 |
63 |
74 |
|
[PGO]B:519 |
4 |
1 |
211 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
18400 |
69.1 |
1.7 |
0.189 |
0 |
0 |
0 |
0.000 |
64 |
75 |
|
[PGO]D:517 |
5 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
18268 |
69.1 |
1.0 |
0.474 |
0 |
0 |
0 |
0.000 |
65 |
76 |
|
[GOL]C:513 |
5 |
1 |
220 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
18268 |
66.3 |
-0.9 |
0.417 |
0 |
0 |
0 |
0.007 |
66 |
77 |
|
[PGO]C:516 |
4 |
1 |
209 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
18400 |
65.2 |
2.5 |
0.442 |
0 |
0 |
0 |
0.000 |
67 |
78 |
|
[CL]D:508 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
21 |
12 |
18241 |
64.4 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.082 |
79 |
|
[CL]B:510 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
21 |
12 |
18172 |
63.5 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.082 |
Average: |
63.9 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.082 |
68 |
80 |
|
B |
10 |
4 |
18172 |
f |
[PGO]C:518 |
x,y,z-1 |
1_554 |
4 |
1 |
211 |
59.6 |
1.4 |
0.753 |
2 |
0 |
0 |
0.000 |
69 |
81 |
|
[PGO]B:518 |
3 |
1 |
210 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
6 |
2 |
18241 |
58.8 |
1.3 |
0.244 |
0 |
0 |
0 |
0.000 |
70 |
82 |
|
[PGO]B:518 |
5 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
18172 |
55.8 |
2.0 |
0.927 |
1 |
0 |
0 |
0.000 |
71 |
83 |
|
[CL]A:508 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
8 |
18400 |
55.5 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.096 |
84 |
|
[CL]C:508 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
13 |
8 |
18268 |
54.9 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.096 |
85 |
|
[CL]B:508 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
18172 |
54.1 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.096 |
86 |
|
[CL]D:509 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
7 |
18241 |
53.8 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.096 |
Average: |
54.6 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.096 |
72 |
87 |
|
X |
9 |
4 |
3140 |
◊ |
[PGO]C:511 |
-x+1,y-1/2,-z+1 |
2_646 |
4 |
1 |
209 |
55.1 |
2.3 |
0.314 |
0 |
0 |
0 |
0.000 |
73 |
88 |
|
[PGO]A:515 |
3 |
1 |
210 |
f |
D |
x-1,y,z |
1_455 |
8 |
4 |
18241 |
53.6 |
1.2 |
0.342 |
0 |
0 |
0 |
0.000 |
74 |
89 |
|
[PGO]A:511 |
3 |
1 |
212 |
f |
C |
x,y,z |
1_555 |
9 |
2 |
18268 |
51.4 |
0.8 |
0.614 |
0 |
0 |
0 |
0.000 |
75 |
90 |
|
[CL]Y:101 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
18268 |
50.9 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.052 |
91 |
|
[CL]Z:101 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
18241 |
50.0 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.052 |
Average: |
50.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.052 |
76 |
92 |
|
[CA]C:510 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
18268 |
50.4 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.084 |
77 |
93 |
|
[PGO]A:511 |
4 |
1 |
212 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
18400 |
50.3 |
1.2 |
0.847 |
1 |
0 |
0 |
0.000 |
78 |
94 |
|
[PGO]B:520 |
4 |
1 |
208 |
f |
B |
x,y,z |
1_555 |
9 |
2 |
18172 |
50.1 |
1.6 |
0.898 |
1 |
0 |
0 |
0.000 |
79 |
95 |
|
[PGO]A:509 |
4 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
18400 |
46.5 |
0.6 |
0.774 |
2 |
0 |
0 |
0.003 |
80 |
96 |
|
[CA]A:505 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
7 |
18400 |
45.2 |
-12.3 |
0.000 |
0 |
0 |
0 |
0.113 |
97 |
|
[CA]C:505 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
8 |
6 |
18268 |
44.9 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.113 |
98 |
|
[CA]B:505 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
18172 |
44.2 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.113 |
99 |
|
[CA]D:505 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
5 |
18241 |
41.1 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.113 |
Average: |
43.9 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.113 |
81 |
100 |
|
[CA]D:506 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
18241 |
44.7 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.100 |
101 |
|
[CA]B:506 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
18172 |
44.3 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.100 |
102 |
|
[CA]C:506 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
18268 |
44.1 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.100 |
103 |
|
[CA]A:506 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
18400 |
43.0 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.100 |
Average: |
44.0 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.100 |
82 |
104 |
|
[CA]D:504 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
8 |
6 |
18241 |
44.4 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.103 |
105 |
|
[CA]A:503 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
18400 |
44.3 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.103 |
106 |
|
[CA]C:503 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
18268 |
43.9 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.103 |
107 |
|
[CA]B:503 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
18172 |
43.7 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.103 |
Average: |
44.1 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.103 |
83 |
108 |
|
[CA]C:509 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
12 |
8 |
18268 |
44.4 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.067 |
109 |
|
[CA]B:509 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
11 |
8 |
18172 |
42.9 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.067 |
Average: |
43.6 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.067 |
84 |
110 |
|
[PEG]B:514 |
4 |
1 |
262 |
f |
C |
x,y,z-1 |
1_554 |
4 |
2 |
18268 |
44.2 |
0.9 |
0.174 |
0 |
0 |
0 |
0.000 |
85 |
111 |
|
B |
8 |
3 |
18172 |
f |
[PGO]D:513 |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
206 |
43.3 |
0.9 |
0.813 |
1 |
0 |
0 |
0.000 |
86 |
112 |
|
[CL]Z:101 |
1 |
1 |
125 |
◊ |
Z |
x,y,z |
1_555 |
10 |
3 |
2940 |
42.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.040 |
87 |
113 |
|
[CL]Y:101 |
1 |
1 |
125 |
◊ |
Y |
x,y,z |
1_555 |
11 |
3 |
2976 |
42.1 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.037 |
88 |
114 |
|
B |
5 |
2 |
18172 |
◊ |
[PGO]A:511 |
x,y,z-1 |
1_554 |
3 |
1 |
212 |
37.9 |
0.6 |
0.509 |
0 |
0 |
0 |
0.000 |
89 |
115 |
|
[ZN]B:501 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
18172 |
35.6 |
-24.3 |
0.000 |
0 |
0 |
0 |
0.216 |
116 |
|
[ZN]A:501 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
18400 |
35.4 |
-23.5 |
0.000 |
0 |
0 |
0 |
0.216 |
117 |
|
[ZN]C:501 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
18268 |
28.8 |
-19.4 |
0.000 |
0 |
0 |
0 |
0.216 |
118 |
|
[ZN]D:501 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
18241 |
28.5 |
-19.3 |
0.000 |
0 |
0 |
0 |
0.216 |
Average: |
32.1 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.216 |
90 |
119 |
|
[ZN]A:501 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
8 |
3 |
2483 |
35.0 |
-15.7 |
0.000 |
0 |
0 |
0 |
0.145 |
120 |
|
[ZN]C:501 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
9 |
3 |
2976 |
30.6 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.145 |
Average: |
32.8 |
-13.9 |
0.000 |
0 |
0 |
0 |
0.145 |
91 |
121 |
|
[ZN]B:501 |
1 |
1 |
98 |
◊ |
X |
x,y,z |
1_555 |
7 |
3 |
3140 |
34.6 |
-15.6 |
0.000 |
0 |
0 |
0 |
0.112 |
122 |
|
[ZN]D:501 |
1 |
1 |
98 |
◊ |
Z |
x,y,z |
1_555 |
8 |
3 |
2940 |
30.8 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.112 |
Average: |
32.7 |
-13.8 |
0.000 |
0 |
0 |
0 |
0.112 |
92 |
123 |
|
[CA]A:507 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
18400 |
34.4 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.087 |
124 |
|
[CA]C:507 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
18268 |
33.3 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.087 |
125 |
|
[CA]B:507 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
18172 |
27.7 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.087 |
126 |
|
[CA]D:507 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
13 |
8 |
18241 |
27.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.087 |
Average: |
30.7 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.087 |
93 |
127 |
|
[PGO]C:515 |
2 |
1 |
210 |
f |
[PGO]C:514 |
x,y,z |
1_555 |
4 |
1 |
211 |
32.6 |
1.2 |
1.000 |
1 |
0 |
0 |
0.000 |
94 |
128 |
|
[PGO]C:515 |
2 |
1 |
210 |
◊ |
W |
x,y,z |
1_555 |
7 |
1 |
2483 |
32.5 |
0.9 |
0.460 |
0 |
0 |
0 |
0.000 |
95 |
129 |
|
[PGO]A:514 |
3 |
1 |
209 |
◊ |
[PGO]A:513 |
x,y,z |
1_555 |
3 |
1 |
208 |
32.2 |
1.4 |
1.000 |
1 |
0 |
0 |
0.000 |
96 |
130 |
|
[PGO]A:516 |
2 |
1 |
210 |
f |
Y |
x,y,z |
1_555 |
8 |
1 |
2976 |
29.9 |
0.7 |
0.443 |
0 |
0 |
0 |
0.000 |
97 |
131 |
|
[PGO]C:519 |
4 |
1 |
209 |
◊ |
[PGO]C:511 |
x,y,z |
1_555 |
3 |
1 |
209 |
29.6 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
98 |
132 |
|
[PGO]A:515 |
3 |
1 |
210 |
◊ |
[PGO]A:509 |
x,y,z |
1_555 |
2 |
1 |
210 |
28.5 |
1.6 |
0.600 |
0 |
0 |
0 |
0.000 |
99 |
133 |
|
[PEG]B:511 |
3 |
1 |
253 |
f |
C |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
18268 |
27.3 |
0.8 |
0.349 |
0 |
0 |
0 |
0.000 |
100 |
134 |
|
[PGO]C:520 |
3 |
1 |
210 |
◊ |
[PGO]C:519 |
x,y,z |
1_555 |
4 |
1 |
209 |
24.8 |
1.0 |
1.000 |
0 |
0 |
0 |
0.000 |
101 |
135 |
|
[CL]C:508 |
1 |
1 |
125 |
f |
[CA]C:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.3 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.040 |
102 |
136 |
|
[CL]A:508 |
1 |
1 |
125 |
f |
[CA]A:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
20.6 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.048 |
103 |
137 |
|
[PGO]B:518 |
2 |
1 |
210 |
f |
X |
x,y,z |
1_555 |
4 |
2 |
3140 |
19.4 |
-0.0 |
0.660 |
0 |
0 |
0 |
0.004 |
104 |
138 |
|
[PGO]C:516 |
1 |
1 |
209 |
f |
Y |
x,y,z |
1_555 |
3 |
2 |
2976 |
19.4 |
0.4 |
0.514 |
0 |
0 |
0 |
0.000 |
105 |
139 |
|
[CL]Z:101 |
1 |
1 |
125 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.8 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.079 |
106 |
140 |
|
[CL]Y:101 |
1 |
1 |
125 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.6 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.072 |
107 |
141 |
|
[CL]B:508 |
1 |
1 |
125 |
f |
[CA]B:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
18.4 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.033 |
108 |
142 |
|
[CL]D:508 |
1 |
1 |
125 |
f |
[CA]D:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
18.2 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.036 |
109 |
143 |
|
[PGO]C:514 |
1 |
1 |
211 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
18400 |
17.9 |
-0.0 |
0.343 |
0 |
0 |
0 |
0.000 |
110 |
144 |
|
[CL]D:509 |
1 |
1 |
125 |
f |
[CA]D:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
17.8 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.035 |
111 |
145 |
|
[CL]B:510 |
1 |
1 |
125 |
f |
[CA]B:507 |
x,y,z |
1_555 |
1 |
1 |
85 |
17.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.031 |
112 |
146 |
|
[GOL]B:512 |
2 |
1 |
220 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
18268 |
17.7 |
0.2 |
0.610 |
0 |
0 |
0 |
0.000 |
113 |
147 |
|
[PGO]A:513 |
2 |
1 |
208 |
f |
Z |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
2 |
2940 |
17.3 |
0.5 |
0.886 |
0 |
0 |
0 |
0.000 |
114 |
148 |
|
[PGO]C:514 |
2 |
1 |
211 |
◊ |
W |
x,y,z |
1_555 |
4 |
2 |
2483 |
12.4 |
0.0 |
0.732 |
0 |
0 |
0 |
0.000 |
115 |
149 |
|
X |
3 |
2 |
3140 |
f |
[PGO]C:519 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
209 |
9.8 |
0.4 |
0.840 |
0 |
0 |
0 |
0.000 |
116 |
150 |
|
[PGO]D:512 |
1 |
1 |
211 |
f |
[CA]D:505 |
x,y,z |
1_555 |
1 |
1 |
85 |
8.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.009 |
117 |
151 |
|
[PGO]C:520 |
1 |
1 |
210 |
◊ |
Y |
x,y,z |
1_555 |
1 |
1 |
2976 |
7.0 |
0.2 |
0.860 |
0 |
0 |
0 |
0.000 |
118 |
152 |
|
[PEG]B:514 |
2 |
1 |
262 |
f |
[PGO]A:511 |
x,y,z-1 |
1_554 |
1 |
1 |
212 |
6.6 |
0.4 |
0.452 |
0 |
0 |
0 |
0.000 |
119 |
153 |
|
X |
1 |
1 |
3140 |
f |
[PGO]D:518 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
211 |
6.1 |
0.1 |
0.864 |
0 |
0 |
0 |
0.000 |
120 |
154 |
|
[PGO]C:520 |
3 |
1 |
210 |
f |
[CA]C:510 |
x,y,z |
1_555 |
1 |
1 |
85 |
5.9 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.006 |
121 |
155 |
|
[PGO]D:512 |
2 |
1 |
211 |
◊ |
Z |
x,y,z |
1_555 |
1 |
1 |
2940 |
5.8 |
0.3 |
0.868 |
0 |
0 |
0 |
0.000 |
122 |
156 |
|
[PGO]A:514 |
1 |
1 |
209 |
◊ |
W |
x,y,z |
1_555 |
1 |
1 |
2483 |
4.8 |
0.1 |
0.852 |
0 |
0 |
0 |
0.000 |
123 |
157 |
|
[PEG]B:514 |
2 |
1 |
262 |
f |
[PEG]B:513 |
x,y,z |
1_555 |
1 |
1 |
255 |
4.5 |
0.2 |
0.187 |
0 |
0 |
0 |
0.000 |
124 |
158 |
|
[CL]B:510 |
1 |
1 |
125 |
f |
[CL]B:508 |
x,y,z |
1_555 |
1 |
1 |
125 |
4.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.006 |
125 |
159 |
|
[PEG]B:513 |
1 |
1 |
255 |
f |
[PGO]A:511 |
x,y,z-1 |
1_554 |
1 |
1 |
212 |
4.0 |
0.3 |
0.535 |
0 |
0 |
0 |
0.000 |
126 |
160 |
|
[PGO]C:517 |
1 |
1 |
210 |
f |
[CA]C:505 |
x,y,z |
1_555 |
1 |
1 |
85 |
3.9 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.004 |
127 |
161 |
|
[ZN]B:502 |
1 |
1 |
98 |
f |
X |
x,y,z |
1_555 |
2 |
1 |
3140 |
3.9 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.168 |
162 |
|
[ZN]D:502 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
2 |
1 |
2940 |
3.6 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.168 |
Average: |
3.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.168 |
128 |
163 |
|
[CA]C:510 |
1 |
1 |
85 |
◊ |
Y |
x,y,z |
1_555 |
1 |
1 |
2976 |
3.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.004 |
129 |
164 |
|
[CL]D:509 |
1 |
1 |
125 |
f |
[CL]D:508 |
x,y,z |
1_555 |
1 |
1 |
125 |
3.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.006 |
130 |
165 |
|
[PGO]C:524 |
1 |
1 |
210 |
f |
[PGO]C:519 |
x,y,z |
1_555 |
1 |
1 |
209 |
2.9 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
131 |
166 |
|
[PGO]A:512 |
2 |
1 |
211 |
f |
D |
x-1,y,z |
1_455 |
2 |
1 |
18241 |
2.6 |
0.1 |
0.856 |
0 |
0 |
0 |
0.000 |
132 |
167 |
|
[PGO]A:515 |
1 |
1 |
210 |
f |
[PGO]A:512 |
x,y,z |
1_555 |
1 |
1 |
211 |
2.1 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
133 |
168 |
|
[GOL]B:516 |
1 |
1 |
218 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
18241 |
1.3 |
-0.0 |
0.491 |
0 |
0 |
0 |
0.000 |
134 |
169 |
|
[CL]C:508 |
1 |
1 |
125 |
f |
[CA]C:506 |
x,y,z |
1_555 |
1 |
1 |
85 |
1.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
135 |
170 |
|
[CA]C:510 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
18400 |
0.8 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
136 |
171 |
|
[PEG]B:513 |
1 |
1 |
255 |
f |
C |
x,y,z-1 |
1_554 |
1 |
1 |
18268 |
0.8 |
0.0 |
0.389 |
0 |
0 |
0 |
0.000 |
137 |
172 |
|
[CL]A:508 |
1 |
1 |
125 |
f |
[CA]A:506 |
x,y,z |
1_555 |
1 |
1 |
85 |
0.5 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
138 |
173 |
|
[PGO]A:509 |
1 |
1 |
210 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
18241 |
0.5 |
0.0 |
0.816 |
0 |
0 |
0 |
0.000 |
139 |
174 |
|
[CL]B:508 |
1 |
1 |
125 |
f |
[CA]B:506 |
x,y,z |
1_555 |
1 |
1 |
85 |
0.3 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
140 |
175 |
|
B |
1 |
1 |
18172 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
18268 |
0.2 |
-0.0 |
0.609 |
0 |
0 |
0 |
0.000 |
|