| ## |
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 |
|
J |
819 |
166 |
37621 |
◊ |
I |
x,y,z |
1_555 |
802 |
167 |
37512 |
7560.4 |
-99.0 |
0.979 |
448 |
0 |
0 |
0.817 |
2 |
|
T |
788 |
166 |
37426 |
◊ |
S |
x,y,z |
1_555 |
806 |
167 |
37598 |
7498.3 |
-97.4 |
0.981 |
436 |
0 |
0 |
0.817 |
| Average: |
7529.4 |
-98.2 |
0.980 |
442 |
0 |
0 |
0.817 |
| 2 |
3 |
|
P |
247 |
57 |
7701 |
◊ |
O |
x,y,z |
1_555 |
266 |
62 |
8691 |
2591.1 |
-42.7 |
0.041 |
26 |
4 |
0 |
1.000 |
4 |
|
F |
239 |
52 |
7504 |
◊ |
E |
x,y,z |
1_555 |
249 |
60 |
8705 |
2487.6 |
-43.8 |
0.035 |
21 |
3 |
0 |
1.000 |
5 |
|
L |
233 |
52 |
7159 |
◊ |
K |
x,y,z |
1_555 |
262 |
59 |
8657 |
2465.9 |
-40.6 |
0.052 |
26 |
5 |
0 |
1.000 |
6 |
|
B |
232 |
52 |
6809 |
◊ |
A |
x,y,z |
1_555 |
250 |
57 |
8726 |
2451.3 |
-43.6 |
0.024 |
20 |
3 |
0 |
1.000 |
| Average: |
2499.0 |
-42.7 |
0.038 |
23 |
4 |
0 |
1.000 |
| 3 |
7 |
|
H |
262 |
63 |
8338 |
◊ |
G |
x,y,z |
1_555 |
251 |
62 |
8400 |
2522.9 |
-44.0 |
0.027 |
24 |
7 |
0 |
0.910 |
8 |
|
R |
266 |
63 |
8208 |
◊ |
Q |
x,y,z |
1_555 |
258 |
61 |
8451 |
2513.9 |
-43.5 |
0.029 |
25 |
6 |
0 |
0.910 |
9 |
|
D |
253 |
61 |
8323 |
◊ |
C |
x,y,z |
1_555 |
250 |
61 |
8647 |
2495.1 |
-44.3 |
0.029 |
22 |
6 |
0 |
0.910 |
10 |
|
N |
252 |
62 |
8222 |
◊ |
M |
x,y,z |
1_555 |
246 |
60 |
8767 |
2443.4 |
-45.3 |
0.025 |
21 |
7 |
0 |
0.910 |
| Average: |
2493.8 |
-44.3 |
0.027 |
23 |
7 |
0 |
0.910 |
| 4 |
11 |
|
S |
94 |
17 |
37598 |
◊ |
K |
x,y,z |
1_555 |
80 |
24 |
8657 |
780.6 |
-12.9 |
0.567 |
12 |
0 |
0 |
0.542 |
12 |
|
I |
91 |
18 |
37512 |
◊ |
A |
x,y,z |
1_555 |
81 |
22 |
8726 |
766.2 |
-14.1 |
0.526 |
13 |
0 |
0 |
0.542 |
13 |
|
J |
87 |
17 |
37621 |
◊ |
E |
x,y,z |
1_555 |
77 |
22 |
8705 |
745.1 |
-10.3 |
0.650 |
12 |
0 |
0 |
0.542 |
14 |
|
T |
91 |
19 |
37426 |
◊ |
O |
x,y,z |
1_555 |
83 |
25 |
8691 |
731.2 |
-10.5 |
0.652 |
12 |
0 |
0 |
0.542 |
| Average: |
755.8 |
-11.9 |
0.599 |
12 |
0 |
0 |
0.542 |
| 5 |
15 |
|
S |
105 |
18 |
37598 |
◊ |
O |
x,y,z |
1_555 |
80 |
23 |
8691 |
775.3 |
-5.8 |
0.812 |
15 |
0 |
0 |
0.168 |
16 |
|
I |
104 |
19 |
37512 |
◊ |
E |
x,y,z |
1_555 |
79 |
24 |
8705 |
773.2 |
-6.3 |
0.814 |
16 |
0 |
0 |
0.168 |
17 |
|
J |
101 |
20 |
37621 |
◊ |
A |
x,y,z |
1_555 |
78 |
22 |
8726 |
753.7 |
-9.3 |
0.662 |
21 |
0 |
0 |
0.168 |
18 |
|
T |
100 |
19 |
37426 |
◊ |
K |
x,y,z |
1_555 |
80 |
23 |
8657 |
752.8 |
-7.7 |
0.753 |
18 |
0 |
0 |
0.168 |
| Average: |
763.8 |
-7.3 |
0.760 |
18 |
0 |
0 |
0.168 |
| 6 |
19 |
|
Q |
60 |
18 |
8451 |
◊ |
K |
x,y,z |
1_555 |
66 |
21 |
8657 |
654.9 |
-8.0 |
0.277 |
7 |
0 |
0 |
0.238 |
20 |
|
G |
57 |
16 |
8400 |
◊ |
A |
x,y,z |
1_555 |
62 |
19 |
8726 |
636.8 |
-8.2 |
0.271 |
7 |
0 |
0 |
0.238 |
21 |
|
C |
58 |
18 |
8647 |
◊ |
E |
x,y,z |
1_555 |
59 |
19 |
8705 |
635.7 |
-8.5 |
0.272 |
8 |
0 |
0 |
0.238 |
22 |
|
M |
59 |
16 |
8767 |
◊ |
O |
x,y,z |
1_555 |
58 |
20 |
8691 |
632.5 |
-8.0 |
0.300 |
6 |
0 |
0 |
0.238 |
| Average: |
640.0 |
-8.2 |
0.280 |
7 |
0 |
0 |
0.238 |
| 7 |
23 |
|
O |
58 |
15 |
8691 |
◊ |
K |
x,y,z |
1_555 |
60 |
15 |
8657 |
612.7 |
-8.4 |
0.319 |
3 |
5 |
0 |
0.100 |
24 |
|
E |
56 |
15 |
8705 |
◊ |
A |
x,y,z |
1_555 |
62 |
15 |
8726 |
609.3 |
-8.9 |
0.319 |
3 |
4 |
0 |
0.100 |
| Average: |
611.0 |
-8.6 |
0.319 |
3 |
5 |
0 |
0.100 |
| 8 |
25 |
|
U |
68 |
22 |
9495 |
◊ |
J |
-x+3,y-1/2,-z+1 |
2_846 |
67 |
10 |
37621 |
607.5 |
-12.9 |
0.372 |
5 |
0 |
0 |
0.533 |
| 9 |
26 |
|
V |
65 |
18 |
9541 |
◊ |
T |
-x+3,y-1/2,-z+2 |
2_847 |
60 |
8 |
37426 |
524.2 |
-6.5 |
0.584 |
6 |
0 |
0 |
0.020 |
| 10 |
27 |
|
J |
64 |
15 |
37621 |
◊ |
C |
x,y,z |
1_555 |
49 |
18 |
8647 |
513.5 |
-5.6 |
0.666 |
9 |
0 |
0 |
0.189 |
28 |
|
T |
66 |
13 |
37426 |
◊ |
M |
x,y,z |
1_555 |
52 |
19 |
8767 |
508.8 |
-4.4 |
0.737 |
10 |
0 |
0 |
0.189 |
29 |
|
S |
59 |
11 |
37598 |
◊ |
Q |
x,y,z |
1_555 |
50 |
16 |
8451 |
461.3 |
-6.9 |
0.588 |
10 |
0 |
0 |
0.189 |
30 |
|
I |
54 |
11 |
37512 |
◊ |
G |
x,y,z |
1_555 |
49 |
17 |
8400 |
448.3 |
-6.0 |
0.606 |
8 |
0 |
0 |
0.189 |
| Average: |
483.0 |
-5.7 |
0.649 |
9 |
0 |
0 |
0.189 |
| 11 |
31 |
|
D |
58 |
13 |
8323 |
◊ |
B |
x,y,z |
1_555 |
55 |
11 |
6809 |
503.7 |
-2.5 |
0.636 |
7 |
2 |
0 |
0.016 |
32 |
|
H |
54 |
13 |
8338 |
◊ |
F |
x,y,z |
1_555 |
55 |
12 |
7504 |
497.6 |
-1.6 |
0.676 |
5 |
2 |
0 |
0.016 |
33 |
|
N |
53 |
13 |
8222 |
◊ |
L |
x,y,z |
1_555 |
57 |
12 |
7159 |
494.5 |
-2.8 |
0.625 |
7 |
2 |
0 |
0.016 |
34 |
|
R |
49 |
13 |
8208 |
◊ |
P |
x,y,z |
1_555 |
50 |
12 |
7701 |
479.9 |
-3.2 |
0.558 |
4 |
2 |
0 |
0.016 |
| Average: |
493.9 |
-2.5 |
0.624 |
6 |
2 |
0 |
0.016 |
| 12 |
35 |
|
J |
66 |
12 |
37621 |
◊ |
H |
x,y,z |
1_555 |
50 |
15 |
8338 |
481.8 |
-6.5 |
0.624 |
9 |
0 |
0 |
0.050 |
36 |
|
S |
59 |
13 |
37598 |
◊ |
N |
x,y,z |
1_555 |
44 |
15 |
8222 |
441.4 |
-5.4 |
0.652 |
10 |
0 |
0 |
0.050 |
37 |
|
T |
55 |
12 |
37426 |
◊ |
R |
x,y,z |
1_555 |
45 |
15 |
8208 |
431.7 |
-3.7 |
0.714 |
10 |
0 |
0 |
0.050 |
38 |
|
I |
55 |
14 |
37512 |
◊ |
D |
x,y,z |
1_555 |
42 |
14 |
8323 |
422.1 |
-4.3 |
0.685 |
8 |
0 |
0 |
0.050 |
| Average: |
444.2 |
-5.0 |
0.669 |
9 |
0 |
0 |
0.050 |
| 13 |
39 |
|
S |
56 |
10 |
37598 |
◊ |
R |
x,y,z |
1_555 |
48 |
11 |
8208 |
453.2 |
-4.0 |
0.708 |
7 |
0 |
0 |
0.043 |
40 |
|
J |
51 |
8 |
37621 |
◊ |
D |
x,y,z |
1_555 |
46 |
12 |
8323 |
446.3 |
-5.9 |
0.612 |
8 |
0 |
0 |
0.043 |
41 |
|
T |
53 |
9 |
37426 |
◊ |
N |
x,y,z |
1_555 |
46 |
14 |
8222 |
413.4 |
-4.8 |
0.669 |
9 |
0 |
0 |
0.043 |
42 |
|
I |
40 |
8 |
37512 |
◊ |
H |
x,y,z |
1_555 |
43 |
12 |
8338 |
363.1 |
-7.8 |
0.446 |
5 |
0 |
0 |
0.043 |
| Average: |
419.0 |
-5.6 |
0.608 |
7 |
0 |
0 |
0.043 |
| 14 |
43 |
|
S |
54 |
14 |
37598 |
◊ |
M |
x,y,z |
1_555 |
57 |
15 |
8767 |
445.1 |
-6.0 |
0.631 |
8 |
0 |
0 |
0.070 |
44 |
|
I |
52 |
11 |
37512 |
◊ |
C |
x,y,z |
1_555 |
47 |
13 |
8647 |
387.8 |
-2.7 |
0.738 |
9 |
0 |
0 |
0.070 |
45 |
|
J |
42 |
9 |
37621 |
◊ |
G |
x,y,z |
1_555 |
42 |
11 |
8400 |
337.7 |
-3.1 |
0.650 |
10 |
0 |
0 |
0.070 |
46 |
|
T |
41 |
9 |
37426 |
◊ |
Q |
x,y,z |
1_555 |
37 |
10 |
8451 |
327.7 |
-4.2 |
0.612 |
8 |
0 |
0 |
0.070 |
| Average: |
374.6 |
-4.0 |
0.658 |
9 |
0 |
0 |
0.070 |
| 15 |
47 |
|
C |
42 |
15 |
8647 |
◊ |
F |
x,y,z |
1_555 |
50 |
12 |
7504 |
401.5 |
-3.6 |
0.415 |
5 |
0 |
0 |
0.053 |
48 |
|
G |
39 |
13 |
8400 |
◊ |
B |
x,y,z |
1_555 |
49 |
12 |
6809 |
388.0 |
-5.1 |
0.280 |
5 |
0 |
0 |
0.053 |
49 |
|
M |
45 |
16 |
8767 |
◊ |
P |
x,y,z |
1_555 |
47 |
12 |
7701 |
385.5 |
-4.2 |
0.389 |
5 |
0 |
0 |
0.053 |
50 |
|
Q |
37 |
13 |
8451 |
◊ |
L |
x,y,z |
1_555 |
47 |
11 |
7159 |
381.9 |
-4.8 |
0.301 |
3 |
0 |
0 |
0.053 |
| Average: |
389.2 |
-4.4 |
0.346 |
5 |
0 |
0 |
0.053 |
| 16 |
51 |
|
S |
45 |
9 |
37598 |
◊ |
P |
x,y,z |
1_555 |
43 |
16 |
7701 |
375.7 |
-6.8 |
0.495 |
7 |
0 |
0 |
0.118 |
52 |
|
T |
41 |
8 |
37426 |
◊ |
L |
x,y,z |
1_555 |
48 |
16 |
7159 |
368.7 |
-9.4 |
0.372 |
8 |
0 |
0 |
0.118 |
53 |
|
I |
42 |
7 |
37512 |
◊ |
F |
x,y,z |
1_555 |
37 |
15 |
7504 |
367.6 |
-5.5 |
0.547 |
6 |
0 |
0 |
0.118 |
54 |
|
J |
40 |
7 |
37621 |
◊ |
B |
x,y,z |
1_555 |
42 |
13 |
6809 |
344.4 |
-7.9 |
0.415 |
7 |
0 |
0 |
0.118 |
| Average: |
364.1 |
-7.4 |
0.457 |
7 |
0 |
0 |
0.118 |
| 17 |
55 |
|
D |
42 |
12 |
8323 |
◊ |
F |
-x+2,y-1/2,-z+1 |
2_746 |
36 |
9 |
7504 |
369.0 |
-1.6 |
0.637 |
4 |
3 |
0 |
0.000 |
| 18 |
56 |
|
J |
50 |
12 |
37621 |
◊ |
F |
x,y,z |
1_555 |
38 |
12 |
7504 |
363.0 |
-5.4 |
0.573 |
6 |
0 |
0 |
0.089 |
57 |
|
T |
46 |
11 |
37426 |
◊ |
P |
x,y,z |
1_555 |
38 |
13 |
7701 |
346.0 |
-5.3 |
0.576 |
5 |
0 |
0 |
0.089 |
58 |
|
S |
36 |
9 |
37598 |
◊ |
L |
x,y,z |
1_555 |
24 |
9 |
7159 |
246.1 |
-1.3 |
0.723 |
5 |
0 |
0 |
0.089 |
59 |
|
I |
37 |
9 |
37512 |
◊ |
B |
x,y,z |
1_555 |
23 |
9 |
6809 |
243.8 |
-1.9 |
0.682 |
5 |
0 |
0 |
0.089 |
| Average: |
299.7 |
-3.5 |
0.639 |
5 |
0 |
0 |
0.089 |
| 19 |
60 |
|
U |
35 |
11 |
9495 |
◊ |
I |
-x+3,y-1/2,-z+1 |
2_846 |
48 |
11 |
37512 |
344.7 |
-0.6 |
0.774 |
2 |
0 |
0 |
0.003 |
61 |
|
V |
33 |
11 |
9541 |
◊ |
S |
-x+3,y-1/2,-z+2 |
2_847 |
38 |
11 |
37598 |
303.4 |
1.1 |
0.843 |
4 |
0 |
0 |
0.003 |
| Average: |
324.0 |
0.3 |
0.808 |
3 |
0 |
0 |
0.003 |
| 20 |
62 |
|
H |
35 |
11 |
8338 |
◊ |
B |
x,y,z |
1_555 |
29 |
7 |
6809 |
257.0 |
-0.8 |
0.643 |
6 |
1 |
0 |
0.017 |
63 |
|
N |
33 |
11 |
8222 |
◊ |
P |
x,y,z |
1_555 |
28 |
7 |
7701 |
256.3 |
-0.8 |
0.646 |
5 |
2 |
0 |
0.017 |
64 |
|
R |
37 |
11 |
8208 |
◊ |
L |
x,y,z |
1_555 |
28 |
6 |
7159 |
250.7 |
-1.6 |
0.596 |
3 |
0 |
0 |
0.017 |
65 |
|
D |
37 |
12 |
8323 |
◊ |
F |
x,y,z |
1_555 |
27 |
7 |
7504 |
246.7 |
-0.9 |
0.647 |
4 |
1 |
0 |
0.017 |
| Average: |
252.7 |
-1.0 |
0.633 |
5 |
1 |
0 |
0.017 |
| 21 |
66 |
|
S |
22 |
5 |
37598 |
◊ |
I |
x,y,z |
1_555 |
23 |
5 |
37512 |
216.8 |
-0.6 |
0.729 |
10 |
0 |
0 |
0.000 |
| 22 |
67 |
|
T |
26 |
2 |
37426 |
◊ |
I |
x,y,z |
1_555 |
30 |
2 |
37512 |
211.9 |
4.2 |
0.918 |
0 |
0 |
0 |
0.000 |
| 23 |
68 |
|
S |
29 |
2 |
37598 |
◊ |
J |
x,y,z |
1_555 |
28 |
2 |
37621 |
210.5 |
4.5 |
0.923 |
1 |
0 |
0 |
0.000 |
| 24 |
69 |
|
T |
20 |
5 |
37426 |
◊ |
J |
x,y,z |
1_555 |
20 |
5 |
37621 |
198.3 |
-0.2 |
0.732 |
9 |
0 |
0 |
0.000 |
| 25 |
70 |
|
A |
19 |
5 |
8726 |
◊ |
F |
-x+2,y-1/2,-z+1 |
2_746 |
17 |
4 |
7504 |
192.8 |
-1.0 |
0.541 |
3 |
4 |
0 |
0.000 |
| 26 |
71 |
|
I |
21 |
5 |
37512 |
◊ |
H |
-x+2,y-1/2,-z+1 |
2_746 |
22 |
8 |
8338 |
186.2 |
-2.1 |
0.599 |
2 |
0 |
0 |
0.004 |
| 27 |
72 |
|
V |
15 |
5 |
9541 |
◊ |
S |
x,y-1,z |
1_545 |
16 |
3 |
37598 |
159.2 |
0.7 |
0.720 |
5 |
0 |
0 |
0.000 |
| 28 |
73 |
|
V |
14 |
7 |
9541 |
◊ |
U |
x,y,z |
1_555 |
17 |
5 |
9495 |
153.9 |
1.0 |
0.762 |
1 |
0 |
0 |
0.000 |
| 29 |
74 |
|
S |
19 |
3 |
37598 |
◊ |
U |
x,y,z |
1_555 |
18 |
3 |
9495 |
151.8 |
-3.3 |
0.431 |
2 |
0 |
0 |
0.000 |
| 30 |
75 |
|
J |
20 |
2 |
37621 |
◊ |
V |
x,y,z |
1_555 |
16 |
6 |
9541 |
150.9 |
3.1 |
0.859 |
1 |
0 |
0 |
0.000 |
| 31 |
76 |
|
U |
19 |
6 |
9495 |
◊ |
J |
-x+2,y-1/2,-z+1 |
2_746 |
21 |
4 |
37621 |
149.4 |
-2.6 |
0.539 |
2 |
0 |
0 |
0.000 |
| 32 |
77 |
|
J |
16 |
3 |
37621 |
◊ |
U |
x,y,z |
1_555 |
15 |
3 |
9495 |
134.9 |
-4.5 |
0.348 |
2 |
0 |
0 |
0.000 |
| 33 |
78 |
|
I |
16 |
5 |
37512 |
◊ |
U |
x,y,z |
1_555 |
19 |
4 |
9495 |
131.6 |
-5.5 |
0.287 |
0 |
0 |
0 |
0.000 |
| 34 |
79 |
|
V |
13 |
3 |
9541 |
◊ |
I |
x,y-1,z |
1_545 |
17 |
4 |
37512 |
131.1 |
0.8 |
0.680 |
0 |
0 |
0 |
0.000 |
| 35 |
80 |
|
J |
20 |
4 |
37621 |
◊ |
S |
x-1,y,z-1 |
1_454 |
13 |
3 |
37598 |
128.1 |
-5.4 |
0.335 |
0 |
0 |
0 |
0.000 |
| 36 |
81 |
|
T |
18 |
3 |
37426 |
◊ |
U |
x,y,z |
1_555 |
15 |
4 |
9495 |
124.7 |
-2.7 |
0.504 |
0 |
0 |
0 |
0.000 |
| 37 |
82 |
|
G |
16 |
4 |
8400 |
◊ |
C |
x,y,z |
1_555 |
17 |
4 |
8647 |
120.5 |
0.2 |
0.707 |
3 |
0 |
0 |
0.015 |
83 |
|
Q |
15 |
4 |
8451 |
◊ |
M |
x,y,z |
1_555 |
15 |
4 |
8767 |
110.1 |
0.2 |
0.703 |
1 |
0 |
0 |
0.015 |
| Average: |
115.3 |
0.2 |
0.705 |
2 |
0 |
0 |
0.015 |
| 38 |
84 |
|
B |
16 |
7 |
6809 |
◊ |
F |
-x+2,y-1/2,-z+1 |
2_746 |
10 |
2 |
7504 |
119.7 |
1.6 |
0.792 |
0 |
0 |
0 |
0.000 |
| 39 |
85 |
|
V |
14 |
5 |
9541 |
◊ |
J |
x,y-1,z |
1_545 |
15 |
2 |
37621 |
113.4 |
0.2 |
0.482 |
0 |
0 |
0 |
0.000 |
| 40 |
86 |
|
C |
11 |
3 |
8647 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
13 |
6 |
8400 |
106.4 |
2.3 |
0.871 |
2 |
3 |
0 |
0.000 |
| 41 |
87 |
|
D |
10 |
3 |
8323 |
◊ |
I |
-x+2,y-1/2,-z+1 |
2_746 |
13 |
3 |
37512 |
101.9 |
-1.8 |
0.542 |
2 |
0 |
0 |
0.000 |
| 42 |
88 |
|
I |
11 |
3 |
37512 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
7 |
2 |
8400 |
80.5 |
-1.0 |
0.534 |
1 |
0 |
0 |
0.002 |
| 43 |
89 |
|
C |
9 |
3 |
8647 |
◊ |
H |
-x+2,y-1/2,-z+1 |
2_746 |
7 |
2 |
8338 |
78.9 |
0.7 |
0.761 |
1 |
1 |
0 |
0.000 |
| 44 |
90 |
|
D |
7 |
2 |
8323 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
8400 |
72.6 |
0.3 |
0.720 |
0 |
0 |
0 |
0.000 |
91 |
|
R |
6 |
2 |
8208 |
◊ |
M |
x,y,z |
1_555 |
7 |
3 |
8767 |
60.5 |
-0.0 |
0.679 |
0 |
0 |
0 |
0.000 |
92 |
|
H |
7 |
2 |
8338 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
8647 |
55.2 |
-0.0 |
0.686 |
0 |
0 |
0 |
0.000 |
93 |
|
N |
7 |
2 |
8222 |
◊ |
Q |
x,y,z |
1_555 |
3 |
2 |
8451 |
45.5 |
-0.1 |
0.642 |
0 |
0 |
0 |
0.000 |
| Average: |
58.5 |
0.0 |
0.682 |
0 |
0 |
0 |
0.000 |
| 45 |
94 |
|
D |
7 |
4 |
8323 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
9 |
2 |
8400 |
69.0 |
0.6 |
0.749 |
1 |
1 |
0 |
0.000 |
| 46 |
95 |
|
T |
9 |
2 |
37426 |
◊ |
V |
x,y,z |
1_555 |
11 |
3 |
9541 |
68.3 |
-2.4 |
0.413 |
0 |
0 |
0 |
0.000 |
| 47 |
96 |
|
[K]M:201 |
1 |
1 |
216 |
◊ |
Q |
x,y,z |
1_555 |
10 |
3 |
8451 |
65.9 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.985 |
97 |
|
[K]M:201 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
8 |
3 |
8767 |
65.2 |
-35.9 |
0.000 |
0 |
0 |
0 |
0.985 |
98 |
|
[K]C:201 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
8400 |
64.7 |
-35.8 |
0.000 |
0 |
0 |
0 |
0.985 |
99 |
|
[K]C:201 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
8647 |
62.9 |
-33.8 |
0.000 |
0 |
0 |
0 |
0.985 |
| Average: |
64.7 |
-35.7 |
0.000 |
0 |
0 |
0 |
0.985 |
| 48 |
100 |
|
J |
4 |
2 |
37621 |
◊ |
T |
x-1,y,z-1 |
1_454 |
6 |
3 |
37426 |
55.1 |
-2.9 |
0.221 |
0 |
0 |
0 |
0.000 |
| 49 |
101 |
|
D |
8 |
2 |
8323 |
◊ |
E |
-x+2,y-1/2,-z+1 |
2_746 |
6 |
2 |
8705 |
54.6 |
1.2 |
0.833 |
1 |
1 |
0 |
0.000 |
| 50 |
102 |
|
B |
7 |
2 |
6809 |
◊ |
J |
-x+2,y-1/2,-z+1 |
2_746 |
8 |
2 |
37621 |
53.8 |
0.9 |
0.739 |
0 |
0 |
0 |
0.000 |
| 51 |
103 |
|
M |
4 |
2 |
8767 |
◊ |
K |
x,y,z |
1_555 |
6 |
3 |
8657 |
53.6 |
1.2 |
0.758 |
2 |
0 |
0 |
0.000 |
104 |
|
G |
5 |
3 |
8400 |
◊ |
E |
x,y,z |
1_555 |
5 |
4 |
8705 |
45.5 |
0.2 |
0.668 |
0 |
0 |
0 |
0.000 |
105 |
|
Q |
2 |
2 |
8451 |
◊ |
O |
x,y,z |
1_555 |
6 |
4 |
8691 |
34.0 |
0.6 |
0.792 |
1 |
0 |
0 |
0.000 |
106 |
|
C |
4 |
3 |
8647 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
8726 |
27.1 |
0.9 |
0.817 |
1 |
0 |
0 |
0.000 |
| Average: |
40.0 |
0.7 |
0.759 |
1 |
0 |
0 |
0.000 |
| 52 |
107 |
|
J |
7 |
3 |
37621 |
◊ |
H |
-x+2,y-1/2,-z+1 |
2_746 |
7 |
3 |
8338 |
48.7 |
-1.8 |
0.423 |
0 |
0 |
0 |
0.002 |
| 53 |
108 |
|
[CL]Q:201 |
1 |
1 |
125 |
f |
Q |
x,y,z |
1_555 |
7 |
4 |
8451 |
46.5 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.146 |
109 |
|
[CL]M:202 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
9 |
4 |
8767 |
46.1 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.146 |
| Average: |
46.3 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.146 |
| 54 |
110 |
|
I |
7 |
2 |
37512 |
◊ |
T |
x-1,y,z-1 |
1_454 |
9 |
3 |
37426 |
45.5 |
-3.0 |
0.362 |
0 |
0 |
0 |
0.000 |
| 55 |
111 |
|
[CL]Q:201 |
1 |
1 |
125 |
◊ |
R |
x,y,z |
1_555 |
7 |
3 |
8208 |
43.9 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.082 |
112 |
|
[CL]M:202 |
1 |
1 |
125 |
◊ |
N |
x,y,z |
1_555 |
7 |
2 |
8222 |
43.0 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.082 |
| Average: |
43.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.082 |
| 56 |
113 |
|
H |
5 |
1 |
8338 |
◊ |
S |
x-1,y,z-1 |
1_454 |
5 |
2 |
37598 |
42.8 |
-2.1 |
0.338 |
0 |
0 |
0 |
0.000 |
| 57 |
114 |
|
[K]C:201 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
4 |
3 |
8338 |
38.7 |
-20.4 |
0.000 |
0 |
0 |
0 |
0.878 |
115 |
|
[K]M:201 |
1 |
1 |
216 |
◊ |
R |
x,y,z |
1_555 |
5 |
3 |
8208 |
36.8 |
-20.1 |
0.000 |
0 |
0 |
0 |
0.878 |
116 |
|
[K]C:201 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
8323 |
35.8 |
-18.3 |
0.000 |
0 |
0 |
0 |
0.878 |
117 |
|
[K]M:201 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
3 |
2 |
8222 |
28.5 |
-15.3 |
0.000 |
0 |
0 |
0 |
0.878 |
| Average: |
35.0 |
-18.5 |
0.000 |
0 |
0 |
0 |
0.878 |
| 58 |
118 |
|
[CA]I:106 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
10 |
3 |
37512 |
36.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.137 |
| 59 |
119 |
|
[CA]I:102 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
5 |
3 |
37512 |
34.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.143 |
| 60 |
120 |
|
[CA]I:105 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
7 |
4 |
37512 |
33.8 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.246 |
121 |
|
[CA]S:106 |
1 |
1 |
85 |
f |
T |
x,y,z |
1_555 |
5 |
3 |
37426 |
33.2 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.246 |
122 |
|
[CA]I:101 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
5 |
3 |
37621 |
32.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.246 |
123 |
|
[CA]S:102 |
1 |
1 |
85 |
f |
S |
x,y,z |
1_555 |
6 |
3 |
37598 |
29.7 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.246 |
| Average: |
32.4 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.246 |
| 61 |
124 |
|
[CA]J:102 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
37621 |
32.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.222 |
125 |
|
[CA]S:107 |
1 |
1 |
85 |
f |
T |
x,y,z |
1_555 |
7 |
3 |
37426 |
28.2 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.222 |
126 |
|
[CA]S:101 |
1 |
1 |
85 |
f |
S |
x,y,z |
1_555 |
6 |
2 |
37598 |
25.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.222 |
| Average: |
28.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.222 |
| 62 |
127 |
|
S |
5 |
2 |
37598 |
◊ |
V |
x,y,z |
1_555 |
3 |
2 |
9541 |
32.1 |
0.6 |
0.729 |
0 |
0 |
0 |
0.000 |
| 63 |
128 |
|
[CA]S:104 |
1 |
1 |
85 |
f |
S |
x,y,z |
1_555 |
5 |
3 |
37598 |
31.0 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.145 |
| 64 |
129 |
|
[CA]I:104 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
37512 |
31.0 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.107 |
130 |
|
[CA]S:103 |
1 |
1 |
85 |
f |
S |
x,y,z |
1_555 |
6 |
3 |
37598 |
27.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.107 |
| Average: |
29.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.107 |
| 65 |
131 |
|
[CA]S:106 |
1 |
1 |
85 |
◊ |
S |
x,y,z |
1_555 |
4 |
2 |
37598 |
30.7 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.031 |
132 |
|
[CA]I:101 |
1 |
1 |
85 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
37512 |
29.4 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.031 |
133 |
|
[CA]S:102 |
1 |
1 |
85 |
◊ |
T |
x,y,z |
1_555 |
4 |
3 |
37426 |
26.9 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.031 |
134 |
|
[CA]I:105 |
1 |
1 |
85 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
37621 |
25.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.031 |
| Average: |
28.1 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.031 |
| 66 |
135 |
|
[CA]T:102 |
1 |
1 |
85 |
f |
T |
x,y,z |
1_555 |
8 |
3 |
37426 |
30.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.108 |
| 67 |
136 |
|
[CA]S:105 |
1 |
1 |
85 |
f |
S |
x,y,z |
1_555 |
6 |
2 |
37598 |
29.6 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.107 |
| 68 |
137 |
|
I |
2 |
2 |
37512 |
x |
I |
-x+3,y-1/2,-z+1 |
2_846 |
4 |
2 |
37512 |
29.1 |
-2.7 |
0.204 |
0 |
0 |
0 |
0.000 |
138 |
|
S |
2 |
2 |
37598 |
x |
S |
-x+3,y-1/2,-z+2 |
2_847 |
2 |
2 |
37598 |
3.2 |
-0.3 |
0.335 |
0 |
0 |
0 |
0.000 |
| Average: |
16.2 |
-1.5 |
0.270 |
0 |
0 |
0 |
0.000 |
| 69 |
139 |
|
[CA]T:103 |
1 |
1 |
85 |
f |
T |
x,y,z |
1_555 |
5 |
3 |
37426 |
28.5 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.131 |
140 |
|
[CA]I:103 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
4 |
3 |
37512 |
20.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.131 |
| Average: |
24.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.131 |
| 70 |
141 |
|
[CA]N:201 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
6 |
3 |
8222 |
28.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.122 |
142 |
|
[CA]D:201 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
8323 |
28.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.122 |
| Average: |
28.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.122 |
| 71 |
143 |
|
[CA]T:101 |
1 |
1 |
85 |
f |
T |
x,y,z |
1_555 |
6 |
3 |
37426 |
28.2 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.130 |
| 72 |
144 |
|
[CA]I:104 |
1 |
1 |
85 |
◊ |
J |
x,y,z |
1_555 |
6 |
3 |
37621 |
27.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.011 |
145 |
|
[CA]S:103 |
1 |
1 |
85 |
◊ |
T |
x,y,z |
1_555 |
8 |
3 |
37426 |
25.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.011 |
| Average: |
26.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.011 |
| 73 |
146 |
|
[CA]J:101 |
1 |
1 |
85 |
f |
H |
-x+2,y-1/2,-z+1 |
2_746 |
6 |
3 |
8338 |
27.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.100 |
| 74 |
147 |
|
[CA]D:201 |
1 |
1 |
85 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
3 |
1 |
8400 |
25.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 75 |
148 |
|
[CA]S:107 |
1 |
1 |
85 |
◊ |
S |
x,y,z |
1_555 |
7 |
3 |
37598 |
23.6 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.015 |
149 |
|
[CA]S:101 |
1 |
1 |
85 |
◊ |
T |
x,y,z |
1_555 |
5 |
3 |
37426 |
17.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.015 |
150 |
|
[CA]J:102 |
1 |
1 |
85 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
37512 |
16.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.015 |
| Average: |
19.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.015 |
| 76 |
151 |
|
[CA]S:104 |
1 |
1 |
85 |
◊ |
T |
x,y,z |
1_555 |
3 |
2 |
37426 |
23.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.011 |
| 77 |
152 |
|
[CA]S:105 |
1 |
1 |
85 |
◊ |
T |
x,y,z |
1_555 |
5 |
2 |
37426 |
18.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.007 |
| 78 |
153 |
|
[CA]D:201 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
8647 |
18.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.042 |
154 |
|
[CA]N:201 |
1 |
1 |
85 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
8767 |
16.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.042 |
| Average: |
17.3 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.042 |
| 79 |
155 |
|
[CA]I:103 |
1 |
1 |
85 |
◊ |
J |
x,y,z |
1_555 |
4 |
3 |
37621 |
18.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.010 |
156 |
|
[CA]T:103 |
1 |
1 |
85 |
◊ |
S |
x,y,z |
1_555 |
2 |
2 |
37598 |
13.4 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
16.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.010 |
| 80 |
157 |
|
I |
1 |
1 |
37512 |
◊ |
J |
-x+2,y-1/2,-z+1 |
2_746 |
2 |
1 |
37621 |
15.9 |
-1.6 |
0.216 |
0 |
0 |
0 |
0.000 |
| 81 |
158 |
|
[CA]I:102 |
1 |
1 |
85 |
◊ |
J |
x,y,z |
1_555 |
2 |
2 |
37621 |
14.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.005 |
| 82 |
159 |
|
[CA]T:102 |
1 |
1 |
85 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
37598 |
14.1 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.005 |
| 83 |
160 |
|
V |
2 |
1 |
9541 |
◊ |
[CA]T:101 |
-x+3,y-1/2,-z+2 |
2_847 |
1 |
1 |
85 |
14.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.006 |
| 84 |
161 |
|
L |
1 |
1 |
7159 |
◊ |
T |
-x+3,y-1/2,-z+2 |
2_847 |
3 |
1 |
37426 |
13.6 |
-0.5 |
0.566 |
0 |
0 |
0 |
0.000 |
| 85 |
162 |
|
T |
3 |
1 |
37426 |
x |
T |
-x+3,y-1/2,-z+2 |
2_847 |
3 |
2 |
37426 |
13.4 |
-1.2 |
0.384 |
0 |
0 |
0 |
0.000 |
| 86 |
163 |
|
J |
4 |
2 |
37621 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
4 |
2 |
8400 |
12.3 |
-0.5 |
0.551 |
0 |
0 |
0 |
0.000 |
| 87 |
164 |
|
[CL]M:202 |
1 |
1 |
125 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
37426 |
12.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.025 |
165 |
|
[CL]Q:201 |
1 |
1 |
125 |
◊ |
S |
x,y,z |
1_555 |
1 |
1 |
37598 |
12.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.025 |
| Average: |
12.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.025 |
| 88 |
166 |
|
B |
2 |
1 |
6809 |
◊ |
I |
-x+2,y-1/2,-z+1 |
2_746 |
3 |
1 |
37512 |
11.9 |
-0.3 |
0.566 |
0 |
0 |
0 |
0.000 |
| 89 |
167 |
|
U |
2 |
1 |
9495 |
◊ |
I |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
37512 |
11.6 |
-0.2 |
0.391 |
0 |
0 |
0 |
0.000 |
| 90 |
168 |
|
I |
1 |
1 |
37512 |
◊ |
J |
x-1,y,z |
1_455 |
1 |
1 |
37621 |
11.0 |
-1.2 |
0.176 |
0 |
0 |
0 |
0.000 |
169 |
|
T |
1 |
1 |
37426 |
◊ |
S |
x-1,y,z |
1_455 |
1 |
1 |
37598 |
0.7 |
-0.1 |
0.296 |
0 |
0 |
0 |
0.000 |
| Average: |
5.9 |
-0.6 |
0.236 |
0 |
0 |
0 |
0.000 |
| 91 |
170 |
|
I |
4 |
2 |
37512 |
◊ |
S |
x-1,y,z-1 |
1_454 |
1 |
1 |
37598 |
10.1 |
-0.3 |
0.333 |
0 |
0 |
0 |
0.000 |
| 92 |
171 |
|
[CA]J:101 |
1 |
1 |
85 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
8400 |
9.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.021 |
| 93 |
172 |
|
C |
1 |
1 |
8647 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
6809 |
9.1 |
0.4 |
0.809 |
0 |
0 |
0 |
0.000 |
173 |
|
M |
1 |
1 |
8767 |
◊ |
L |
x,y,z |
1_555 |
3 |
2 |
7159 |
6.9 |
0.3 |
0.779 |
0 |
0 |
0 |
0.000 |
174 |
|
Q |
1 |
1 |
8451 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
7701 |
6.6 |
0.4 |
0.839 |
0 |
0 |
0 |
0.000 |
| Average: |
7.5 |
0.3 |
0.809 |
0 |
0 |
0 |
0.000 |
| 94 |
175 |
|
H |
3 |
2 |
8338 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
8323 |
8.9 |
-0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
| 95 |
176 |
|
[CA]S:101 |
1 |
1 |
85 |
◊ |
Q |
x,y,z |
1_555 |
1 |
1 |
8451 |
8.5 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.015 |
177 |
|
[CA]J:102 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
8647 |
1.2 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.015 |
| Average: |
4.9 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.015 |
| 96 |
178 |
|
J |
2 |
2 |
37621 |
x |
J |
x-1,y,z |
1_455 |
2 |
1 |
37621 |
8.4 |
-0.9 |
0.309 |
0 |
0 |
0 |
0.000 |
179 |
|
T |
1 |
1 |
37426 |
x |
T |
x-1,y,z |
1_455 |
2 |
1 |
37426 |
1.2 |
-0.0 |
0.351 |
0 |
0 |
0 |
0.000 |
| Average: |
4.8 |
-0.5 |
0.330 |
0 |
0 |
0 |
0.000 |
| 97 |
180 |
|
[CA]J:101 |
1 |
1 |
85 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
37621 |
7.0 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| 98 |
181 |
|
A |
1 |
1 |
8726 |
◊ |
I |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
37512 |
5.5 |
-0.2 |
0.380 |
0 |
0 |
0 |
0.000 |
| 99 |
182 |
|
C |
1 |
1 |
8647 |
◊ |
J |
-x+2,y-1/2,-z+1 |
2_746 |
2 |
1 |
37621 |
3.3 |
0.1 |
0.605 |
0 |
0 |
0 |
0.000 |
| 100 |
183 |
|
A |
1 |
1 |
8726 |
◊ |
J |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
37621 |
2.7 |
-0.1 |
0.396 |
0 |
0 |
0 |
0.000 |
| 101 |
184 |
|
R |
1 |
1 |
8208 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
8657 |
1.6 |
0.1 |
0.777 |
0 |
0 |
0 |
0.000 |
| 102 |
185 |
|
[CA]T:101 |
1 |
1 |
85 |
◊ |
S |
x,y,z |
1_555 |
1 |
1 |
37598 |
1.2 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
|