| ## |
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 |
|
I |
174 |
49 |
10027 |
◊ |
H |
x,y,z |
1_555 |
159 |
43 |
13842 |
1579.3 |
-14.8 |
0.228 |
26 |
16 |
0 |
0.924 |
2 |
|
W |
172 |
49 |
10005 |
◊ |
V |
x,y,z |
1_555 |
158 |
43 |
13838 |
1575.9 |
-14.9 |
0.225 |
26 |
17 |
0 |
0.924 |
| Average: |
1577.6 |
-14.8 |
0.227 |
26 |
17 |
0 |
0.924 |
| 2 |
3 |
|
C |
149 |
36 |
12977 |
◊ |
B |
x,y,z |
1_555 |
183 |
42 |
12907 |
1563.0 |
-10.7 |
0.240 |
20 |
3 |
0 |
1.000 |
4 |
|
Q |
147 |
34 |
12990 |
◊ |
P |
x,y,z |
1_555 |
180 |
42 |
12876 |
1526.4 |
-10.7 |
0.233 |
20 |
3 |
0 |
1.000 |
| Average: |
1544.7 |
-10.7 |
0.236 |
20 |
3 |
0 |
1.000 |
| 3 |
5 |
|
Z |
160 |
39 |
12041 |
◊ |
H |
x,y,z |
1_555 |
138 |
35 |
13842 |
1451.6 |
-6.9 |
0.455 |
19 |
4 |
0 |
0.567 |
6 |
|
L |
159 |
39 |
12034 |
◊ |
V |
x,y,z |
1_555 |
139 |
35 |
13838 |
1443.4 |
-6.7 |
0.463 |
18 |
4 |
0 |
0.567 |
| Average: |
1447.5 |
-6.8 |
0.459 |
19 |
4 |
0 |
0.567 |
| 4 |
7 |
|
U |
155 |
40 |
12935 |
◊ |
O |
x,y,z |
1_555 |
143 |
38 |
13466 |
1409.2 |
-17.4 |
0.085 |
13 |
1 |
0 |
0.385 |
8 |
|
G |
157 |
40 |
12918 |
◊ |
A |
x,y,z |
1_555 |
144 |
38 |
13487 |
1395.1 |
-17.3 |
0.089 |
13 |
1 |
0 |
0.385 |
| Average: |
1402.2 |
-17.3 |
0.087 |
13 |
1 |
0 |
0.385 |
| 5 |
9 |
|
U |
141 |
33 |
12935 |
◊ |
T |
x,y,z |
1_555 |
158 |
40 |
12517 |
1392.7 |
-14.1 |
0.134 |
17 |
4 |
0 |
0.443 |
10 |
|
G |
140 |
33 |
12918 |
◊ |
F |
x,y,z |
1_555 |
160 |
39 |
12498 |
1388.2 |
-13.8 |
0.141 |
18 |
3 |
0 |
0.443 |
| Average: |
1390.4 |
-13.9 |
0.138 |
18 |
4 |
0 |
0.443 |
| 6 |
11 |
|
N |
147 |
40 |
9637 |
◊ |
a |
x,y,z |
1_555 |
139 |
28 |
12684 |
1349.4 |
-8.1 |
0.368 |
23 |
3 |
0 |
0.580 |
12 |
|
b |
146 |
40 |
9633 |
◊ |
M |
x,y,z |
1_555 |
137 |
28 |
12702 |
1344.8 |
-8.3 |
0.351 |
23 |
4 |
0 |
0.580 |
| Average: |
1347.1 |
-8.2 |
0.360 |
23 |
4 |
0 |
0.580 |
| 7 |
13 |
|
P |
145 |
38 |
12876 |
◊ |
O |
x,y,z |
1_555 |
161 |
42 |
13466 |
1348.1 |
-16.3 |
0.109 |
15 |
1 |
0 |
0.355 |
14 |
|
B |
145 |
38 |
12907 |
◊ |
A |
x,y,z |
1_555 |
158 |
41 |
13487 |
1345.3 |
-16.3 |
0.110 |
15 |
1 |
0 |
0.355 |
| Average: |
1346.7 |
-16.3 |
0.109 |
15 |
1 |
0 |
0.355 |
| 8 |
15 |
|
T |
148 |
34 |
12517 |
◊ |
S |
x,y,z |
1_555 |
151 |
39 |
11889 |
1337.9 |
-13.1 |
0.137 |
16 |
4 |
0 |
0.414 |
16 |
|
F |
149 |
34 |
12498 |
◊ |
E |
x,y,z |
1_555 |
145 |
39 |
11902 |
1328.4 |
-13.1 |
0.134 |
14 |
3 |
0 |
0.414 |
| Average: |
1333.1 |
-13.1 |
0.135 |
15 |
4 |
0 |
0.414 |
| 9 |
17 |
|
D |
129 |
35 |
12341 |
◊ |
C |
x,y,z |
1_555 |
144 |
38 |
12977 |
1300.1 |
-12.2 |
0.127 |
18 |
2 |
0 |
0.364 |
18 |
|
R |
128 |
34 |
12330 |
◊ |
Q |
x,y,z |
1_555 |
144 |
38 |
12990 |
1294.8 |
-12.2 |
0.127 |
18 |
2 |
0 |
0.364 |
| Average: |
1297.4 |
-12.2 |
0.127 |
18 |
2 |
0 |
0.364 |
| 10 |
19 |
|
S |
110 |
30 |
11889 |
◊ |
R |
x,y,z |
1_555 |
114 |
32 |
12330 |
1031.0 |
-9.7 |
0.160 |
11 |
4 |
0 |
1.000 |
20 |
|
E |
105 |
30 |
11902 |
◊ |
D |
x,y,z |
1_555 |
118 |
33 |
12341 |
1012.7 |
-9.8 |
0.163 |
12 |
4 |
0 |
1.000 |
| Average: |
1021.8 |
-9.7 |
0.162 |
12 |
4 |
0 |
1.000 |
| 11 |
21 |
|
K |
105 |
28 |
10464 |
◊ |
W |
x,y,z |
1_555 |
102 |
25 |
10005 |
975.6 |
-2.9 |
0.580 |
19 |
4 |
0 |
0.480 |
22 |
|
Y |
105 |
28 |
10441 |
◊ |
I |
x,y,z |
1_555 |
103 |
25 |
10027 |
972.2 |
-2.9 |
0.583 |
19 |
4 |
0 |
0.480 |
| Average: |
973.9 |
-2.9 |
0.581 |
19 |
4 |
0 |
0.480 |
| 12 |
23 |
|
a |
96 |
28 |
12684 |
◊ |
Z |
x,y,z |
1_555 |
96 |
29 |
12041 |
948.8 |
-0.9 |
0.626 |
14 |
9 |
0 |
0.170 |
24 |
|
M |
96 |
28 |
12702 |
◊ |
L |
x,y,z |
1_555 |
94 |
29 |
12034 |
943.3 |
0.6 |
0.677 |
15 |
9 |
0 |
0.170 |
| Average: |
946.1 |
-0.2 |
0.651 |
15 |
9 |
0 |
0.170 |
| 13 |
25 |
|
M |
88 |
24 |
12702 |
◊ |
V |
x,y,z |
1_555 |
98 |
27 |
13838 |
899.3 |
-11.0 |
0.166 |
5 |
1 |
0 |
0.823 |
26 |
|
a |
85 |
24 |
12684 |
◊ |
H |
x,y,z |
1_555 |
97 |
27 |
13842 |
894.4 |
-11.0 |
0.152 |
5 |
1 |
0 |
0.823 |
| Average: |
896.9 |
-11.0 |
0.159 |
5 |
1 |
0 |
0.823 |
| 14 |
27 |
|
K |
89 |
20 |
10464 |
◊ |
X |
x,y,z |
1_555 |
85 |
19 |
10346 |
765.8 |
-4.0 |
0.369 |
6 |
10 |
0 |
0.131 |
28 |
|
Y |
92 |
20 |
10441 |
◊ |
J |
x,y,z |
1_555 |
87 |
19 |
10331 |
758.1 |
-3.8 |
0.383 |
6 |
10 |
0 |
0.131 |
| Average: |
761.9 |
-3.9 |
0.376 |
6 |
10 |
0 |
0.131 |
| 15 |
29 |
|
X |
71 |
19 |
10346 |
◊ |
J |
x,y,z |
1_555 |
70 |
19 |
10331 |
705.7 |
-3.4 |
0.365 |
18 |
2 |
0 |
0.094 |
| 16 |
30 |
|
K |
72 |
23 |
10464 |
◊ |
J |
x,y,z |
1_555 |
70 |
18 |
10331 |
684.4 |
0.0 |
0.650 |
8 |
8 |
0 |
0.076 |
31 |
|
Y |
73 |
23 |
10441 |
◊ |
X |
x,y,z |
1_555 |
67 |
18 |
10346 |
680.9 |
0.1 |
0.655 |
8 |
8 |
0 |
0.076 |
| Average: |
682.7 |
0.0 |
0.653 |
8 |
8 |
0 |
0.076 |
| 17 |
32 |
|
L |
81 |
20 |
12034 |
◊ |
W |
x,y,z |
1_555 |
86 |
21 |
10005 |
670.5 |
-4.1 |
0.374 |
7 |
5 |
0 |
0.126 |
33 |
|
Z |
80 |
20 |
12041 |
◊ |
I |
x,y,z |
1_555 |
90 |
21 |
10027 |
669.2 |
-4.1 |
0.384 |
7 |
6 |
0 |
0.126 |
| Average: |
669.8 |
-4.1 |
0.379 |
7 |
6 |
0 |
0.126 |
| 18 |
34 |
|
V |
61 |
17 |
13838 |
◊ |
O |
x,y,z |
1_555 |
73 |
19 |
13466 |
653.1 |
-3.5 |
0.506 |
11 |
2 |
0 |
0.143 |
35 |
|
H |
61 |
17 |
13842 |
◊ |
A |
x,y,z |
1_555 |
73 |
19 |
13487 |
651.7 |
-3.5 |
0.499 |
10 |
2 |
0 |
0.143 |
| Average: |
652.4 |
-3.5 |
0.503 |
11 |
2 |
0 |
0.143 |
| 19 |
36 |
|
N |
66 |
19 |
9637 |
◊ |
M |
x,y,z |
1_555 |
68 |
20 |
12702 |
651.6 |
-1.0 |
0.578 |
10 |
5 |
0 |
0.058 |
37 |
|
b |
66 |
19 |
9633 |
◊ |
a |
x,y,z |
1_555 |
66 |
20 |
12684 |
650.6 |
-1.1 |
0.575 |
9 |
5 |
0 |
0.058 |
| Average: |
651.1 |
-1.0 |
0.577 |
10 |
5 |
0 |
0.058 |
| 20 |
38 |
|
H |
63 |
15 |
13842 |
◊ |
G |
x,y,z |
1_555 |
72 |
18 |
12918 |
645.0 |
-0.4 |
0.613 |
10 |
13 |
0 |
0.118 |
39 |
|
V |
61 |
15 |
13838 |
◊ |
U |
x,y,z |
1_555 |
68 |
18 |
12935 |
637.3 |
-0.5 |
0.605 |
11 |
12 |
0 |
0.118 |
| Average: |
641.1 |
-0.5 |
0.609 |
11 |
13 |
0 |
0.118 |
| 21 |
40 |
|
L |
71 |
22 |
12034 |
◊ |
K |
x,y,z |
1_555 |
69 |
20 |
10464 |
642.6 |
-3.1 |
0.328 |
13 |
5 |
0 |
0.116 |
41 |
|
Z |
69 |
21 |
12041 |
◊ |
Y |
x,y,z |
1_555 |
69 |
20 |
10441 |
642.5 |
-3.1 |
0.331 |
13 |
5 |
0 |
0.116 |
| Average: |
642.6 |
-3.1 |
0.330 |
13 |
5 |
0 |
0.116 |
| 22 |
42 |
|
N |
69 |
16 |
9637 |
◊ |
b |
x,y,z |
1_555 |
69 |
16 |
9633 |
637.9 |
-4.4 |
0.335 |
10 |
4 |
0 |
0.045 |
| 23 |
43 |
|
a |
66 |
18 |
12684 |
◊ |
S |
x,y,z |
1_555 |
60 |
14 |
11889 |
588.8 |
-2.7 |
0.437 |
6 |
3 |
0 |
0.042 |
44 |
|
M |
65 |
17 |
12702 |
◊ |
E |
x,y,z |
1_555 |
57 |
14 |
11902 |
584.1 |
-2.7 |
0.432 |
6 |
3 |
0 |
0.042 |
| Average: |
586.4 |
-2.7 |
0.434 |
6 |
3 |
0 |
0.042 |
| 24 |
45 |
|
X |
58 |
21 |
10346 |
◊ |
W |
x,y,z |
1_555 |
68 |
24 |
10005 |
581.7 |
-4.1 |
0.321 |
11 |
5 |
0 |
0.158 |
46 |
|
J |
61 |
21 |
10331 |
◊ |
I |
x,y,z |
1_555 |
65 |
24 |
10027 |
579.1 |
-4.1 |
0.308 |
11 |
5 |
0 |
0.158 |
| Average: |
580.4 |
-4.1 |
0.315 |
11 |
5 |
0 |
0.158 |
| 25 |
47 |
|
X |
59 |
15 |
10346 |
◊ |
P |
x,y,z |
1_555 |
57 |
14 |
12876 |
553.9 |
-0.1 |
0.594 |
10 |
4 |
0 |
0.021 |
48 |
|
J |
60 |
16 |
10331 |
◊ |
B |
x,y,z |
1_555 |
56 |
13 |
12907 |
550.1 |
-0.1 |
0.596 |
11 |
4 |
0 |
0.021 |
| Average: |
552.0 |
-0.1 |
0.595 |
11 |
4 |
0 |
0.021 |
| 26 |
49 |
|
Z |
57 |
15 |
12041 |
◊ |
R |
x,y,z |
1_555 |
55 |
13 |
12330 |
533.1 |
1.9 |
0.769 |
9 |
4 |
0 |
0.023 |
50 |
|
L |
55 |
15 |
12034 |
◊ |
D |
x,y,z |
1_555 |
53 |
13 |
12341 |
529.5 |
1.9 |
0.769 |
8 |
4 |
0 |
0.023 |
| Average: |
531.3 |
1.9 |
0.769 |
9 |
4 |
0 |
0.023 |
| 27 |
51 |
|
I |
59 |
15 |
10027 |
◊ |
A |
x,y,z |
1_555 |
45 |
13 |
13487 |
524.4 |
-3.0 |
0.475 |
7 |
2 |
0 |
0.066 |
52 |
|
W |
61 |
16 |
10005 |
◊ |
O |
x,y,z |
1_555 |
45 |
13 |
13466 |
515.5 |
-2.9 |
0.480 |
7 |
2 |
0 |
0.066 |
| Average: |
519.9 |
-2.9 |
0.478 |
7 |
2 |
0 |
0.066 |
| 28 |
53 |
|
N |
53 |
18 |
9637 |
◊ |
H |
x,y,z |
1_555 |
54 |
20 |
13842 |
481.6 |
-1.2 |
0.613 |
9 |
5 |
0 |
0.067 |
54 |
|
b |
55 |
19 |
9633 |
◊ |
V |
x,y,z |
1_555 |
54 |
20 |
13838 |
478.9 |
-1.1 |
0.622 |
9 |
5 |
0 |
0.067 |
| Average: |
480.3 |
-1.2 |
0.617 |
9 |
5 |
0 |
0.067 |
| 29 |
55 |
|
b |
58 |
16 |
9633 |
◊ |
T |
x,y,z |
1_555 |
48 |
12 |
12517 |
481.2 |
-1.8 |
0.505 |
6 |
1 |
0 |
0.017 |
56 |
|
N |
59 |
16 |
9637 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
12498 |
476.6 |
-1.9 |
0.493 |
5 |
1 |
0 |
0.017 |
| Average: |
478.9 |
-1.9 |
0.499 |
6 |
1 |
0 |
0.017 |
| 30 |
57 |
|
W |
49 |
11 |
10005 |
◊ |
P |
x,y,z |
1_555 |
55 |
13 |
12876 |
472.5 |
-1.9 |
0.448 |
5 |
1 |
0 |
0.017 |
58 |
|
I |
46 |
11 |
10027 |
◊ |
B |
x,y,z |
1_555 |
53 |
13 |
12907 |
470.3 |
-2.0 |
0.429 |
5 |
1 |
0 |
0.017 |
| Average: |
471.4 |
-1.9 |
0.438 |
5 |
1 |
0 |
0.017 |
| 31 |
59 |
|
N |
52 |
13 |
9637 |
◊ |
G |
x,y,z |
1_555 |
51 |
13 |
12918 |
460.3 |
-1.2 |
0.548 |
3 |
1 |
0 |
0.023 |
60 |
|
b |
52 |
13 |
9633 |
◊ |
U |
x,y,z |
1_555 |
49 |
13 |
12935 |
453.2 |
-1.9 |
0.477 |
3 |
1 |
0 |
0.023 |
| Average: |
456.8 |
-1.5 |
0.512 |
3 |
1 |
0 |
0.023 |
| 32 |
61 |
|
a |
50 |
12 |
12684 |
◊ |
T |
x,y,z |
1_555 |
59 |
16 |
12517 |
452.4 |
-0.0 |
0.672 |
7 |
7 |
0 |
0.013 |
62 |
|
M |
51 |
12 |
12702 |
◊ |
F |
x,y,z |
1_555 |
55 |
16 |
12498 |
449.1 |
-0.0 |
0.674 |
7 |
7 |
0 |
0.013 |
| Average: |
450.8 |
-0.0 |
0.673 |
7 |
7 |
0 |
0.013 |
| 33 |
63 |
|
K |
42 |
10 |
10464 |
◊ |
D |
x,y,z |
1_555 |
44 |
12 |
12341 |
419.6 |
-3.0 |
0.387 |
4 |
9 |
0 |
0.055 |
64 |
|
Y |
42 |
10 |
10441 |
◊ |
R |
x,y,z |
1_555 |
44 |
13 |
12330 |
418.9 |
-3.0 |
0.391 |
4 |
8 |
0 |
0.055 |
| Average: |
419.3 |
-3.0 |
0.389 |
4 |
9 |
0 |
0.055 |
| 34 |
65 |
|
P |
42 |
15 |
12876 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
50 |
14 |
12341 |
415.4 |
-2.4 |
0.424 |
4 |
0 |
0 |
0.000 |
| 35 |
66 |
|
J |
41 |
9 |
10331 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
12977 |
401.9 |
-2.7 |
0.275 |
5 |
4 |
0 |
0.034 |
67 |
|
X |
38 |
9 |
10346 |
◊ |
Q |
x,y,z |
1_555 |
44 |
11 |
12990 |
396.1 |
-2.9 |
0.251 |
5 |
4 |
0 |
0.034 |
| Average: |
399.0 |
-2.8 |
0.263 |
5 |
4 |
0 |
0.034 |
| 36 |
68 |
|
L |
33 |
8 |
12034 |
◊ |
E |
x,y,z |
1_555 |
44 |
12 |
11902 |
357.2 |
-0.0 |
0.540 |
4 |
2 |
0 |
0.019 |
69 |
|
Z |
33 |
8 |
12041 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
11889 |
356.6 |
-0.0 |
0.537 |
4 |
2 |
0 |
0.019 |
| Average: |
356.9 |
-0.0 |
0.538 |
4 |
2 |
0 |
0.019 |
| 37 |
70 |
|
[BO2]H:301 |
27 |
1 |
608 |
cf |
H |
x,y,z |
1_555 |
49 |
20 |
13842 |
351.2 |
0.2 |
0.577 |
7 |
0 |
0 |
0.177 |
71 |
|
[BO2]V:301 |
27 |
1 |
611 |
cf |
V |
x,y,z |
1_555 |
47 |
20 |
13838 |
349.8 |
0.1 |
0.578 |
7 |
0 |
0 |
0.177 |
| Average: |
350.5 |
0.2 |
0.577 |
7 |
0 |
0 |
0.177 |
| 38 |
72 |
|
[BO2]b:201 |
26 |
1 |
589 |
cf |
b |
x,y,z |
1_555 |
49 |
19 |
9633 |
342.3 |
0.2 |
0.444 |
7 |
0 |
0 |
0.087 |
73 |
|
[BO2]N:201 |
26 |
1 |
584 |
cf |
N |
x,y,z |
1_555 |
48 |
19 |
9637 |
338.7 |
0.2 |
0.450 |
8 |
0 |
0 |
0.087 |
| Average: |
340.5 |
0.2 |
0.447 |
8 |
0 |
0 |
0.087 |
| 39 |
74 |
|
[BO2]K:301 |
25 |
1 |
577 |
cf |
K |
x,y,z |
1_555 |
44 |
18 |
10464 |
339.0 |
0.1 |
0.422 |
7 |
0 |
0 |
0.133 |
75 |
|
[BO2]Y:301 |
25 |
1 |
573 |
cf |
Y |
x,y,z |
1_555 |
45 |
19 |
10441 |
335.6 |
-0.2 |
0.426 |
7 |
0 |
0 |
0.133 |
| Average: |
337.3 |
-0.0 |
0.424 |
7 |
0 |
0 |
0.133 |
| 40 |
76 |
|
K |
33 |
13 |
10464 |
◊ |
C |
x,y,z |
1_555 |
38 |
11 |
12977 |
335.6 |
2.2 |
0.801 |
6 |
8 |
0 |
0.010 |
77 |
|
Y |
34 |
13 |
10441 |
◊ |
Q |
x,y,z |
1_555 |
39 |
11 |
12990 |
327.2 |
2.2 |
0.798 |
6 |
8 |
0 |
0.010 |
| Average: |
331.4 |
2.2 |
0.800 |
6 |
8 |
0 |
0.010 |
| 41 |
78 |
|
V |
25 |
4 |
13838 |
◊ |
P |
x,y,z |
1_555 |
41 |
11 |
12876 |
280.5 |
-3.3 |
0.328 |
0 |
0 |
0 |
0.012 |
79 |
|
H |
23 |
4 |
13842 |
◊ |
B |
x,y,z |
1_555 |
38 |
10 |
12907 |
274.1 |
-3.1 |
0.321 |
0 |
0 |
0 |
0.012 |
| Average: |
277.3 |
-3.2 |
0.325 |
0 |
0 |
0 |
0.012 |
| 42 |
80 |
|
U |
36 |
12 |
12935 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
29 |
14 |
12918 |
263.0 |
1.6 |
0.748 |
2 |
0 |
0 |
0.000 |
| 43 |
81 |
|
T |
39 |
12 |
12517 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
13 |
12498 |
261.6 |
1.5 |
0.783 |
2 |
2 |
0 |
0.000 |
| 44 |
82 |
|
U |
35 |
12 |
12935 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
13 |
13487 |
257.0 |
1.8 |
0.785 |
2 |
1 |
0 |
0.000 |
| 45 |
83 |
|
R |
32 |
12 |
12330 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
17 |
7 |
12907 |
214.4 |
-2.2 |
0.145 |
2 |
0 |
0 |
0.000 |
| 46 |
84 |
|
F |
14 |
4 |
12498 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13487 |
144.8 |
-1.7 |
0.388 |
2 |
0 |
0 |
0.016 |
85 |
|
T |
14 |
4 |
12517 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13466 |
143.6 |
-1.7 |
0.390 |
2 |
0 |
0 |
0.016 |
| Average: |
144.2 |
-1.7 |
0.389 |
2 |
0 |
0 |
0.016 |
| 47 |
86 |
|
E |
18 |
7 |
11902 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
12907 |
139.2 |
0.8 |
0.652 |
2 |
1 |
0 |
0.007 |
87 |
|
S |
15 |
6 |
11889 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
12876 |
131.7 |
0.6 |
0.642 |
2 |
1 |
0 |
0.007 |
| Average: |
135.5 |
0.7 |
0.647 |
2 |
1 |
0 |
0.007 |
| 48 |
88 |
|
T |
17 |
5 |
12517 |
◊ |
P |
x,y,z |
1_555 |
16 |
4 |
12876 |
133.0 |
-0.1 |
0.619 |
1 |
0 |
0 |
0.007 |
89 |
|
F |
16 |
5 |
12498 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12907 |
132.6 |
-0.1 |
0.615 |
1 |
0 |
0 |
0.007 |
| Average: |
132.8 |
-0.1 |
0.617 |
1 |
0 |
0 |
0.007 |
| 49 |
90 |
|
U |
15 |
3 |
12935 |
◊ |
P |
x,y,z |
1_555 |
13 |
2 |
12876 |
128.7 |
-2.7 |
0.142 |
1 |
0 |
0 |
0.028 |
91 |
|
G |
15 |
3 |
12918 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12907 |
124.2 |
-2.7 |
0.149 |
0 |
0 |
0 |
0.028 |
| Average: |
126.4 |
-2.7 |
0.146 |
1 |
0 |
0 |
0.028 |
| 50 |
92 |
|
R |
15 |
4 |
12330 |
◊ |
P |
x,y,z |
1_555 |
15 |
3 |
12876 |
126.3 |
0.6 |
0.694 |
1 |
2 |
0 |
0.006 |
93 |
|
D |
15 |
4 |
12341 |
◊ |
B |
x,y,z |
1_555 |
15 |
3 |
12907 |
123.8 |
0.4 |
0.674 |
1 |
2 |
0 |
0.006 |
| Average: |
125.1 |
0.5 |
0.684 |
1 |
2 |
0 |
0.006 |
| 51 |
94 |
|
T |
14 |
5 |
12517 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
12918 |
113.0 |
-0.1 |
0.524 |
2 |
0 |
0 |
0.000 |
| 52 |
95 |
|
Y |
12 |
3 |
10441 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13842 |
97.7 |
-1.6 |
0.261 |
0 |
0 |
0 |
0.010 |
96 |
|
K |
11 |
3 |
10464 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13838 |
97.6 |
-1.6 |
0.253 |
0 |
0 |
0 |
0.010 |
| Average: |
97.7 |
-1.6 |
0.257 |
0 |
0 |
0 |
0.010 |
| 53 |
97 |
|
Q |
15 |
4 |
12990 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13466 |
90.4 |
-1.2 |
0.387 |
0 |
0 |
0 |
0.018 |
98 |
|
C |
15 |
4 |
12977 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13487 |
85.0 |
-1.2 |
0.387 |
0 |
0 |
0 |
0.018 |
| Average: |
87.7 |
-1.2 |
0.387 |
0 |
0 |
0 |
0.018 |
| 54 |
99 |
|
T |
7 |
3 |
12517 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
3 |
11902 |
80.0 |
-0.1 |
0.526 |
2 |
0 |
0 |
0.000 |
| 55 |
100 |
|
a |
7 |
3 |
12684 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12918 |
70.4 |
1.1 |
0.711 |
1 |
0 |
0 |
0.000 |
101 |
|
M |
8 |
3 |
12702 |
◊ |
U |
x,y,z |
1_555 |
8 |
4 |
12935 |
68.4 |
0.9 |
0.685 |
0 |
0 |
0 |
0.000 |
| Average: |
69.4 |
1.0 |
0.698 |
1 |
0 |
0 |
0.000 |
| 56 |
102 |
|
E |
6 |
2 |
11902 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13487 |
65.4 |
-0.2 |
0.433 |
1 |
0 |
0 |
0.004 |
103 |
|
S |
5 |
2 |
11889 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13466 |
64.4 |
-0.2 |
0.402 |
1 |
0 |
0 |
0.004 |
| Average: |
64.9 |
-0.2 |
0.418 |
1 |
0 |
0 |
0.004 |
| 57 |
104 |
|
[BO2]H:301 |
8 |
1 |
608 |
◊ |
I |
x,y,z |
1_555 |
10 |
4 |
10027 |
64.4 |
0.5 |
0.340 |
0 |
0 |
0 |
0.000 |
105 |
|
[BO2]V:301 |
7 |
1 |
611 |
◊ |
W |
x,y,z |
1_555 |
10 |
4 |
10005 |
60.4 |
0.7 |
0.394 |
0 |
0 |
0 |
0.000 |
| Average: |
62.4 |
0.6 |
0.367 |
0 |
0 |
0 |
0.000 |
| 58 |
106 |
|
U |
5 |
2 |
12935 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
12498 |
62.8 |
0.6 |
0.743 |
0 |
0 |
0 |
0.000 |
| 59 |
107 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12918 |
56.5 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.143 |
108 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
6 |
2 |
12935 |
55.5 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.143 |
| Average: |
56.0 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.143 |
| 60 |
109 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
10331 |
55.7 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 61 |
110 |
|
[BO2]N:201 |
3 |
1 |
584 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
13842 |
55.6 |
1.8 |
0.732 |
0 |
0 |
0 |
0.000 |
111 |
|
[BO2]b:201 |
3 |
1 |
589 |
◊ |
V |
x,y,z |
1_555 |
6 |
3 |
13838 |
55.4 |
1.8 |
0.739 |
0 |
0 |
0 |
0.000 |
| Average: |
55.5 |
1.8 |
0.735 |
0 |
0 |
0 |
0.000 |
| 62 |
112 |
|
[CL]N:203 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
7 |
9637 |
54.5 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.220 |
113 |
|
[CL]b:202 |
1 |
1 |
125 |
f |
b |
x,y,z |
1_555 |
9 |
7 |
9633 |
53.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.220 |
| Average: |
54.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.220 |
| 63 |
114 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
10 |
6 |
12041 |
52.2 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.293 |
| 64 |
115 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
5 |
4 |
12918 |
50.6 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.163 |
| 65 |
116 |
|
[MG]K:303 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
12 |
5 |
10464 |
49.4 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.232 |
| 66 |
117 |
|
[MG]N:202 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9637 |
48.7 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.171 |
| 67 |
118 |
|
[BO2]Y:301 |
3 |
1 |
573 |
◊ |
Z |
x,y,z |
1_555 |
4 |
2 |
12041 |
43.3 |
0.8 |
0.637 |
0 |
0 |
0 |
0.000 |
119 |
|
[BO2]K:301 |
3 |
1 |
577 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
12034 |
42.9 |
0.8 |
0.636 |
0 |
0 |
0 |
0.000 |
| Average: |
43.1 |
0.8 |
0.637 |
0 |
0 |
0 |
0.000 |
| 68 |
120 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
7 |
6 |
10441 |
42.0 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.265 |
121 |
|
[MG]K:302 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10464 |
41.6 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.265 |
| Average: |
41.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.265 |
| 69 |
122 |
|
[MG]L:301 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
9 |
6 |
13838 |
41.2 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.291 |
| 70 |
123 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13842 |
34.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.059 |
124 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13838 |
33.6 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.059 |
| Average: |
34.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.059 |
| 71 |
125 |
|
R |
4 |
1 |
12330 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13466 |
30.0 |
0.4 |
0.750 |
1 |
0 |
0 |
0.000 |
126 |
|
D |
3 |
1 |
12341 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13487 |
26.8 |
0.4 |
0.773 |
1 |
0 |
0 |
0.000 |
| Average: |
28.4 |
0.4 |
0.762 |
1 |
0 |
0 |
0.001 |
| 72 |
127 |
|
[MG]K:302 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
5 |
2 |
10005 |
27.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.123 |
128 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
10027 |
27.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.123 |
| Average: |
27.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.123 |
| 73 |
129 |
|
[MG]L:301 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
12034 |
27.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.103 |
| 74 |
130 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
10027 |
25.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.024 |
| 75 |
131 |
|
[BO2]N:201 |
2 |
1 |
584 |
f |
[CL]N:203 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.056 |
132 |
|
[BO2]b:201 |
2 |
1 |
589 |
f |
[CL]b:202 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.056 |
| Average: |
23.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.056 |
| 76 |
133 |
|
[MG]N:202 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12684 |
21.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.059 |
| 77 |
134 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
3 |
13838 |
19.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.017 |
135 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
3 |
13842 |
17.9 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.017 |
| Average: |
18.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.017 |
| 78 |
136 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
12702 |
17.3 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.057 |
137 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
a |
x,y,z |
1_555 |
3 |
1 |
12684 |
16.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.057 |
| Average: |
16.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.057 |
| 79 |
138 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13842 |
14.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.037 |
| 80 |
139 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13466 |
9.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.015 |
140 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13487 |
8.6 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.015 |
| Average: |
9.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.015 |
| 81 |
141 |
|
S |
1 |
1 |
11889 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12977 |
1.3 |
0.0 |
0.704 |
0 |
0 |
0 |
0.000 |
|