| ## |
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 |
|
F |
151 |
17 |
7938 |
◊ |
E |
x,y,z |
1_555 |
141 |
38 |
8883 |
1319.6 |
-12.0 |
0.733 |
33 |
0 |
0 |
0.468 |
2 |
|
J |
147 |
13 |
7935 |
◊ |
I |
x,y,z |
1_555 |
135 |
38 |
8707 |
1299.4 |
-12.0 |
0.786 |
33 |
0 |
0 |
0.468 |
3 |
|
N |
137 |
12 |
7993 |
◊ |
M |
x,y,z |
1_555 |
137 |
36 |
8914 |
1284.8 |
-14.7 |
0.651 |
30 |
0 |
0 |
0.468 |
4 |
|
D |
140 |
14 |
7963 |
◊ |
C |
x,y,z |
1_555 |
135 |
37 |
8885 |
1278.9 |
-12.6 |
0.648 |
27 |
0 |
0 |
0.468 |
5 |
|
L |
144 |
14 |
7936 |
◊ |
K |
x,y,z |
1_555 |
133 |
39 |
8801 |
1277.9 |
-14.7 |
0.646 |
27 |
0 |
0 |
0.468 |
6 |
|
B |
143 |
13 |
7935 |
◊ |
A |
x,y,z |
1_555 |
135 |
36 |
8840 |
1268.9 |
-14.2 |
0.700 |
31 |
0 |
0 |
0.468 |
7 |
|
P |
147 |
17 |
7965 |
◊ |
O |
x,y,z |
1_555 |
130 |
36 |
8951 |
1250.9 |
-16.6 |
0.478 |
27 |
0 |
0 |
0.468 |
8 |
|
H |
139 |
13 |
7951 |
◊ |
G |
x,y,z |
1_555 |
132 |
37 |
8840 |
1243.1 |
-13.2 |
0.634 |
29 |
0 |
0 |
0.468 |
| Average: |
1277.9 |
-13.8 |
0.659 |
30 |
0 |
0 |
0.468 |
| 2 |
9 |
|
N |
100 |
11 |
7993 |
◊ |
O |
x,y,z |
1_555 |
79 |
21 |
8951 |
769.7 |
-10.5 |
0.601 |
24 |
0 |
0 |
0.303 |
10 |
|
B |
97 |
11 |
7935 |
◊ |
E |
x,y,z |
1_555 |
78 |
23 |
8883 |
759.1 |
-10.9 |
0.508 |
19 |
0 |
0 |
0.303 |
11 |
|
P |
100 |
11 |
7965 |
◊ |
M |
x,y,z |
1_555 |
76 |
21 |
8914 |
749.3 |
-9.1 |
0.680 |
18 |
0 |
0 |
0.303 |
12 |
|
F |
97 |
11 |
7938 |
◊ |
A |
x,y,z |
1_555 |
78 |
21 |
8840 |
744.3 |
-9.2 |
0.663 |
20 |
0 |
0 |
0.303 |
13 |
|
H |
96 |
11 |
7951 |
◊ |
C |
x,y,z |
1_555 |
74 |
21 |
8885 |
742.1 |
-8.8 |
0.654 |
23 |
0 |
0 |
0.303 |
14 |
|
L |
95 |
11 |
7936 |
◊ |
I |
x,y,z |
1_555 |
76 |
21 |
8707 |
737.1 |
-9.6 |
0.601 |
19 |
0 |
0 |
0.303 |
15 |
|
D |
93 |
10 |
7963 |
◊ |
G |
x,y,z |
1_555 |
80 |
21 |
8840 |
731.7 |
-9.0 |
0.629 |
20 |
0 |
0 |
0.303 |
16 |
|
J |
95 |
10 |
7935 |
◊ |
K |
x,y,z |
1_555 |
76 |
21 |
8801 |
728.1 |
-8.5 |
0.653 |
20 |
0 |
0 |
0.303 |
| Average: |
745.2 |
-9.4 |
0.624 |
20 |
0 |
0 |
0.303 |
| 3 |
17 |
|
A |
32 |
7 |
8840 |
◊ |
C |
x-1,y,z |
1_455 |
35 |
8 |
8885 |
314.6 |
3.4 |
0.773 |
6 |
3 |
0 |
0.000 |
18 |
|
M |
34 |
7 |
8914 |
◊ |
I |
x,y,z |
1_555 |
32 |
7 |
8707 |
300.8 |
3.2 |
0.766 |
5 |
3 |
0 |
0.000 |
| Average: |
307.7 |
3.3 |
0.770 |
6 |
3 |
0 |
0.000 |
| 4 |
19 |
|
N |
38 |
7 |
7993 |
◊ |
G |
-x,y-1/2,-z+2 |
2_547 |
32 |
11 |
8840 |
312.3 |
-7.5 |
0.334 |
5 |
0 |
0 |
0.024 |
20 |
|
K |
32 |
11 |
8801 |
◊ |
B |
-x,y-1/2,-z+2 |
2_547 |
38 |
7 |
7935 |
286.9 |
-7.6 |
0.253 |
3 |
0 |
0 |
0.024 |
| Average: |
299.6 |
-7.5 |
0.294 |
4 |
0 |
0 |
0.024 |
| 5 |
21 |
|
[A23]B:45 |
23 |
1 |
510 |
◊ |
E |
x,y,z |
1_555 |
43 |
16 |
8883 |
300.0 |
5.2 |
0.561 |
7 |
0 |
0 |
0.000 |
22 |
|
[A23]N:45 |
23 |
1 |
508 |
◊ |
O |
x,y,z |
1_555 |
41 |
16 |
8951 |
288.1 |
4.7 |
0.523 |
7 |
0 |
0 |
0.000 |
23 |
|
[A23]D:45 |
23 |
1 |
508 |
◊ |
G |
x,y,z |
1_555 |
41 |
16 |
8840 |
280.1 |
4.5 |
0.503 |
6 |
0 |
0 |
0.000 |
24 |
|
[A23]J:45 |
23 |
1 |
511 |
◊ |
K |
x,y,z |
1_555 |
42 |
16 |
8801 |
278.0 |
4.7 |
0.529 |
7 |
0 |
0 |
0.000 |
25 |
|
[A23]H:45 |
23 |
1 |
509 |
◊ |
C |
x,y,z |
1_555 |
40 |
16 |
8885 |
267.4 |
3.9 |
0.477 |
7 |
0 |
0 |
0.000 |
26 |
|
[A23]F:45 |
22 |
1 |
510 |
◊ |
A |
x,y,z |
1_555 |
41 |
16 |
8840 |
267.4 |
4.4 |
0.555 |
7 |
0 |
0 |
0.000 |
27 |
|
[A23]P:45 |
23 |
1 |
508 |
◊ |
M |
x,y,z |
1_555 |
41 |
16 |
8914 |
265.9 |
4.2 |
0.526 |
7 |
0 |
0 |
0.000 |
28 |
|
[A23]L:45 |
23 |
1 |
501 |
◊ |
I |
x,y,z |
1_555 |
42 |
16 |
8707 |
261.8 |
4.4 |
0.559 |
8 |
0 |
0 |
0.000 |
| Average: |
276.1 |
4.5 |
0.529 |
7 |
0 |
0 |
0.000 |
| 6 |
29 |
|
M |
31 |
9 |
8914 |
◊ |
G |
x-1,y,z |
1_455 |
33 |
11 |
8840 |
259.4 |
0.3 |
0.509 |
3 |
2 |
0 |
0.000 |
30 |
|
K |
26 |
10 |
8801 |
◊ |
A |
x,y,z-1 |
1_554 |
30 |
11 |
8840 |
209.9 |
-0.4 |
0.446 |
1 |
1 |
0 |
0.000 |
| Average: |
234.6 |
-0.0 |
0.477 |
2 |
2 |
0 |
0.000 |
| 7 |
31 |
|
K |
27 |
8 |
8801 |
◊ |
C |
x-1,y,z-1 |
1_454 |
20 |
7 |
8885 |
199.7 |
2.4 |
0.706 |
1 |
5 |
0 |
0.000 |
32 |
|
I |
19 |
6 |
8707 |
◊ |
G |
x-1,y,z |
1_455 |
26 |
8 |
8840 |
194.0 |
2.9 |
0.773 |
4 |
7 |
0 |
0.000 |
| Average: |
196.8 |
2.6 |
0.739 |
3 |
6 |
0 |
0.000 |
| 8 |
33 |
|
N |
19 |
2 |
7993 |
◊ |
D |
-x,y-1/2,-z+2 |
2_547 |
24 |
5 |
7963 |
155.7 |
-1.6 |
0.852 |
0 |
0 |
0 |
0.004 |
34 |
|
J |
12 |
4 |
7935 |
◊ |
B |
-x,y-1/2,-z+2 |
2_547 |
14 |
1 |
7935 |
96.0 |
-0.7 |
0.792 |
0 |
0 |
0 |
0.004 |
| Average: |
125.8 |
-1.1 |
0.822 |
0 |
0 |
0 |
0.004 |
| 9 |
35 |
|
J |
18 |
3 |
7935 |
◊ |
C |
x-1,y,z-1 |
1_454 |
18 |
6 |
8885 |
149.5 |
-3.5 |
0.449 |
1 |
0 |
0 |
0.000 |
36 |
|
I |
17 |
6 |
8707 |
◊ |
D |
x-1,y,z |
1_455 |
17 |
3 |
7963 |
142.8 |
-3.2 |
0.482 |
1 |
0 |
0 |
0.000 |
| Average: |
146.1 |
-3.3 |
0.466 |
1 |
0 |
0 |
0.000 |
| 10 |
37 |
|
P |
17 |
6 |
7965 |
◊ |
M |
x-1,y,z |
1_455 |
20 |
7 |
8914 |
135.2 |
-4.2 |
0.423 |
0 |
0 |
0 |
0.000 |
38 |
|
I |
19 |
5 |
8707 |
◊ |
L |
x-1,y,z |
1_455 |
15 |
6 |
7936 |
124.8 |
-4.1 |
0.408 |
0 |
0 |
0 |
0.000 |
| Average: |
130.0 |
-4.1 |
0.415 |
0 |
0 |
0 |
0.000 |
| 11 |
39 |
|
K |
17 |
6 |
8801 |
◊ |
F |
x,y,z-1 |
1_554 |
19 |
3 |
7938 |
133.0 |
-0.1 |
0.785 |
2 |
0 |
0 |
0.000 |
| 12 |
40 |
|
J |
18 |
3 |
7935 |
◊ |
A |
x,y,z-1 |
1_554 |
16 |
6 |
8840 |
130.3 |
-0.7 |
0.720 |
2 |
0 |
0 |
0.000 |
41 |
|
P |
19 |
3 |
7965 |
◊ |
G |
x-1,y,z |
1_455 |
17 |
6 |
8840 |
130.0 |
-1.3 |
0.664 |
1 |
0 |
0 |
0.000 |
42 |
|
M |
17 |
6 |
8914 |
◊ |
D |
x-1,y,z |
1_455 |
21 |
3 |
7963 |
129.9 |
-1.0 |
0.700 |
1 |
0 |
0 |
0.000 |
| Average: |
130.0 |
-1.0 |
0.695 |
1 |
0 |
0 |
0.000 |
| 13 |
43 |
|
I |
14 |
5 |
8707 |
◊ |
E |
-x,y-1/2,-z+2 |
2_547 |
12 |
3 |
8883 |
98.3 |
-0.0 |
0.504 |
0 |
0 |
0 |
0.001 |
44 |
|
O |
11 |
3 |
8951 |
◊ |
C |
-x,y-1/2,-z+2 |
2_547 |
11 |
4 |
8885 |
94.1 |
-0.6 |
0.406 |
0 |
0 |
0 |
0.001 |
| Average: |
96.2 |
-0.3 |
0.455 |
0 |
0 |
0 |
0.001 |
| 14 |
45 |
|
J |
10 |
4 |
7935 |
◊ |
K |
x-1,y,z |
1_455 |
14 |
5 |
8801 |
96.8 |
-3.8 |
0.328 |
0 |
0 |
0 |
0.000 |
46 |
|
O |
14 |
4 |
8951 |
◊ |
N |
x-1,y,z |
1_455 |
10 |
4 |
7993 |
82.3 |
-3.1 |
0.377 |
0 |
0 |
0 |
0.000 |
| Average: |
89.5 |
-3.5 |
0.352 |
0 |
0 |
0 |
0.000 |
| 15 |
47 |
|
O |
13 |
6 |
8951 |
◊ |
H |
-x-1,y-1/2,-z+2 |
2_447 |
12 |
3 |
7951 |
96.4 |
-1.7 |
0.585 |
1 |
0 |
0 |
0.000 |
| 16 |
48 |
|
B |
12 |
3 |
7935 |
◊ |
E |
x-1,y,z |
1_455 |
9 |
5 |
8883 |
87.7 |
-1.1 |
0.645 |
1 |
0 |
0 |
0.000 |
49 |
|
A |
10 |
5 |
8840 |
◊ |
F |
x-1,y,z |
1_455 |
12 |
3 |
7938 |
85.7 |
-1.2 |
0.635 |
1 |
0 |
0 |
0.000 |
| Average: |
86.7 |
-1.1 |
0.640 |
1 |
0 |
0 |
0.000 |
| 17 |
50 |
|
O |
8 |
2 |
8951 |
◊ |
M |
x-1,y,z |
1_455 |
14 |
3 |
8914 |
86.6 |
1.9 |
0.764 |
1 |
0 |
0 |
0.000 |
51 |
|
A |
11 |
3 |
8840 |
◊ |
E |
x-1,y,z |
1_455 |
9 |
2 |
8883 |
84.0 |
2.1 |
0.799 |
2 |
0 |
0 |
0.000 |
| Average: |
85.3 |
2.0 |
0.781 |
2 |
0 |
0 |
0.000 |
| 18 |
52 |
|
A |
7 |
2 |
8840 |
◊ |
H |
x-1,y,z |
1_455 |
12 |
2 |
7951 |
80.7 |
-0.1 |
0.743 |
1 |
0 |
0 |
0.000 |
53 |
|
L |
12 |
2 |
7936 |
◊ |
M |
x,y,z |
1_555 |
6 |
2 |
8914 |
74.2 |
0.5 |
0.805 |
1 |
0 |
0 |
0.000 |
54 |
|
F |
11 |
2 |
7938 |
◊ |
C |
x-1,y,z |
1_455 |
5 |
2 |
8885 |
72.6 |
1.2 |
0.856 |
1 |
0 |
0 |
0.000 |
55 |
|
P |
11 |
2 |
7965 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
8707 |
70.7 |
0.6 |
0.822 |
1 |
0 |
0 |
0.000 |
| Average: |
74.6 |
0.5 |
0.806 |
1 |
0 |
0 |
0.000 |
| 19 |
56 |
|
[A23]P:45 |
8 |
1 |
508 |
◊ |
I |
x,y,z |
1_555 |
10 |
3 |
8707 |
74.8 |
-1.1 |
0.272 |
2 |
0 |
0 |
0.012 |
57 |
|
[A23]F:45 |
8 |
1 |
510 |
◊ |
C |
x-1,y,z |
1_455 |
10 |
3 |
8885 |
73.7 |
-1.2 |
0.261 |
2 |
0 |
0 |
0.012 |
58 |
|
[A23]L:45 |
8 |
1 |
501 |
◊ |
M |
x,y,z |
1_555 |
9 |
2 |
8914 |
72.4 |
-1.2 |
0.255 |
3 |
0 |
0 |
0.012 |
59 |
|
A |
9 |
2 |
8840 |
◊ |
[A23]H:45 |
x-1,y,z |
1_455 |
8 |
1 |
509 |
72.2 |
-1.4 |
0.254 |
3 |
0 |
0 |
0.012 |
| Average: |
73.3 |
-1.2 |
0.261 |
3 |
0 |
0 |
0.012 |
| 20 |
60 |
|
[A23]L:45 |
8 |
1 |
501 |
cf |
L |
x,y,z |
1_555 |
10 |
1 |
7936 |
72.4 |
-0.1 |
0.516 |
0 |
0 |
0 |
0.008 |
61 |
|
[A23]B:45 |
6 |
1 |
510 |
cf |
B |
x,y,z |
1_555 |
7 |
1 |
7935 |
70.1 |
-0.5 |
0.471 |
0 |
0 |
0 |
0.008 |
62 |
|
[A23]J:45 |
7 |
1 |
511 |
cf |
J |
x,y,z |
1_555 |
9 |
1 |
7935 |
68.5 |
-0.5 |
0.479 |
0 |
0 |
0 |
0.008 |
63 |
|
[A23]N:45 |
6 |
1 |
508 |
cf |
N |
x,y,z |
1_555 |
6 |
1 |
7993 |
68.5 |
-0.4 |
0.463 |
0 |
0 |
0 |
0.008 |
64 |
|
[A23]D:45 |
6 |
1 |
508 |
cf |
D |
x,y,z |
1_555 |
8 |
1 |
7963 |
67.3 |
-0.4 |
0.487 |
0 |
0 |
0 |
0.008 |
65 |
|
[A23]F:45 |
7 |
1 |
510 |
cf |
F |
x,y,z |
1_555 |
8 |
1 |
7938 |
67.0 |
-0.4 |
0.475 |
0 |
0 |
0 |
0.008 |
66 |
|
[A23]P:45 |
6 |
1 |
508 |
cf |
P |
x,y,z |
1_555 |
8 |
1 |
7965 |
65.8 |
-0.4 |
0.495 |
0 |
0 |
0 |
0.008 |
67 |
|
[A23]H:45 |
6 |
1 |
509 |
cf |
H |
x,y,z |
1_555 |
8 |
1 |
7951 |
65.5 |
-0.4 |
0.490 |
0 |
0 |
0 |
0.008 |
| Average: |
68.1 |
-0.4 |
0.485 |
0 |
0 |
0 |
0.008 |
| 21 |
68 |
|
I |
9 |
3 |
8707 |
◊ |
K |
x-1,y,z |
1_455 |
5 |
2 |
8801 |
70.0 |
1.8 |
0.787 |
1 |
0 |
0 |
0.000 |
| 22 |
69 |
|
J |
10 |
2 |
7935 |
◊ |
H |
x-1,y,z-1 |
1_454 |
10 |
1 |
7951 |
63.0 |
-1.4 |
0.672 |
0 |
0 |
0 |
0.000 |
70 |
|
L |
10 |
1 |
7936 |
◊ |
D |
x-1,y,z |
1_455 |
9 |
2 |
7963 |
52.1 |
-1.1 |
0.665 |
0 |
0 |
0 |
0.000 |
| Average: |
57.5 |
-1.2 |
0.669 |
0 |
0 |
0 |
0.000 |
| 23 |
71 |
|
[A23]J:45 |
4 |
1 |
511 |
◊ |
C |
x-1,y,z-1 |
1_454 |
11 |
4 |
8885 |
62.5 |
-2.0 |
0.175 |
0 |
0 |
0 |
0.000 |
72 |
|
I |
12 |
5 |
8707 |
◊ |
[A23]D:45 |
x-1,y,z |
1_455 |
4 |
1 |
508 |
59.7 |
-1.8 |
0.210 |
0 |
0 |
0 |
0.000 |
| Average: |
61.1 |
-1.9 |
0.192 |
0 |
0 |
0 |
0.000 |
| 24 |
73 |
|
J |
6 |
1 |
7935 |
◊ |
L |
x-1,y,z |
1_455 |
7 |
2 |
7936 |
54.0 |
-2.7 |
0.463 |
1 |
0 |
0 |
0.000 |
74 |
|
P |
7 |
2 |
7965 |
◊ |
N |
x-1,y,z |
1_455 |
6 |
1 |
7993 |
47.9 |
-2.5 |
0.475 |
1 |
0 |
0 |
0.000 |
| Average: |
51.0 |
-2.6 |
0.469 |
1 |
0 |
0 |
0.000 |
| 25 |
75 |
|
[CA]N:103 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
9 |
4 |
7993 |
47.9 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.140 |
76 |
|
[CA]B:103 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
7935 |
47.1 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.140 |
77 |
|
[CA]F:103 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
7938 |
42.5 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.140 |
78 |
|
[CA]H:104 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
9 |
4 |
7951 |
41.1 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.140 |
79 |
|
[CA]L:104 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
8 |
4 |
7936 |
39.8 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.140 |
80 |
|
[CA]P:102 |
1 |
1 |
85 |
f |
P |
x,y,z |
1_555 |
8 |
4 |
7965 |
38.0 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.140 |
81 |
|
[CA]D:106 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
7963 |
38.0 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.140 |
82 |
|
[CA]J:105 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
7 |
4 |
7935 |
32.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.140 |
| Average: |
40.9 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.140 |
| 26 |
83 |
|
B |
8 |
2 |
7935 |
◊ |
C |
x-1,y,z |
1_455 |
7 |
3 |
8885 |
46.3 |
-1.3 |
0.542 |
0 |
0 |
0 |
0.006 |
84 |
|
N |
7 |
2 |
7993 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
8707 |
40.5 |
-1.2 |
0.554 |
0 |
0 |
0 |
0.006 |
85 |
|
A |
6 |
3 |
8840 |
◊ |
D |
x-1,y,z |
1_455 |
7 |
2 |
7963 |
32.5 |
-0.9 |
0.576 |
0 |
0 |
0 |
0.006 |
86 |
|
J |
7 |
2 |
7935 |
◊ |
M |
x,y,z |
1_555 |
6 |
3 |
8914 |
29.3 |
-0.9 |
0.583 |
0 |
0 |
0 |
0.006 |
| Average: |
37.2 |
-1.1 |
0.564 |
0 |
0 |
0 |
0.006 |
| 27 |
87 |
|
[CA]L:105 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
10 |
4 |
7936 |
46.1 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.158 |
88 |
|
[CA]F:102 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
10 |
4 |
7938 |
45.7 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.158 |
89 |
|
[CA]N:102 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
10 |
4 |
7993 |
45.0 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.158 |
90 |
|
[CA]P:103 |
1 |
1 |
85 |
f |
P |
x,y,z |
1_555 |
10 |
5 |
7965 |
42.5 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.158 |
91 |
|
[CA]B:102 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
7935 |
41.6 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.158 |
92 |
|
[CA]D:104 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
7963 |
39.6 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.158 |
93 |
|
[CA]J:104 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
10 |
4 |
7935 |
38.0 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.158 |
| Average: |
42.6 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.158 |
| 28 |
94 |
|
[CA]L:103 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
8 |
5 |
7936 |
42.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.140 |
95 |
|
[CA]F:104 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
9 |
6 |
7938 |
39.1 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.140 |
96 |
|
[CA]P:101 |
1 |
1 |
85 |
f |
P |
x,y,z |
1_555 |
8 |
5 |
7965 |
36.7 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.140 |
97 |
|
[CA]J:102 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
8 |
4 |
7935 |
36.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.140 |
98 |
|
[CA]N:101 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
8 |
4 |
7993 |
35.2 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.140 |
99 |
|
[CA]H:103 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
7951 |
33.5 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.140 |
100 |
|
[CA]D:102 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
7963 |
33.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.140 |
101 |
|
[CA]B:104 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
7935 |
30.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.140 |
| Average: |
35.9 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.140 |
| 29 |
102 |
|
O |
5 |
3 |
8951 |
◊ |
G |
-x-1,y-1/2,-z+2 |
2_447 |
6 |
2 |
8840 |
41.2 |
-1.0 |
0.246 |
0 |
0 |
0 |
0.000 |
| 30 |
103 |
|
[CA]L:102 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
7936 |
40.7 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.115 |
104 |
|
[CA]D:105 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
7963 |
40.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.115 |
105 |
|
[CA]B:101 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
7935 |
39.1 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.115 |
106 |
|
[CA]F:101 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
7938 |
38.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.115 |
107 |
|
[CA]H:102 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
8 |
3 |
7951 |
38.7 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.115 |
108 |
|
[CA]J:101 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
7935 |
38.6 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.115 |
109 |
|
[CA]N:104 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
7 |
3 |
7993 |
37.4 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.115 |
| Average: |
39.1 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.115 |
| 31 |
110 |
|
[A23]J:45 |
5 |
1 |
511 |
◊ |
L |
x,y,z |
1_555 |
3 |
2 |
7936 |
40.3 |
0.9 |
0.552 |
0 |
0 |
0 |
0.000 |
111 |
|
[A23]B:45 |
4 |
1 |
510 |
◊ |
F |
x,y,z |
1_555 |
3 |
2 |
7938 |
40.3 |
1.1 |
0.581 |
0 |
0 |
0 |
0.000 |
112 |
|
[A23]N:45 |
4 |
1 |
508 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
7965 |
40.1 |
1.1 |
0.587 |
0 |
0 |
0 |
0.000 |
113 |
|
[A23]D:45 |
4 |
1 |
508 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
7951 |
39.8 |
0.9 |
0.549 |
0 |
0 |
0 |
0.000 |
114 |
|
[A23]P:45 |
4 |
1 |
508 |
◊ |
N |
x,y,z |
1_555 |
3 |
2 |
7993 |
37.5 |
1.1 |
0.578 |
0 |
0 |
0 |
0.000 |
115 |
|
[A23]H:45 |
4 |
1 |
509 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
7963 |
35.5 |
1.0 |
0.558 |
0 |
0 |
0 |
0.000 |
116 |
|
[A23]F:45 |
4 |
1 |
510 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
7935 |
35.4 |
1.0 |
0.577 |
0 |
0 |
0 |
0.000 |
117 |
|
[A23]L:45 |
4 |
1 |
501 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
7935 |
35.3 |
1.0 |
0.554 |
0 |
0 |
0 |
0.000 |
| Average: |
38.0 |
1.0 |
0.567 |
0 |
0 |
0 |
0.000 |
| 32 |
118 |
|
[CA]E:201 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
7935 |
39.1 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.132 |
119 |
|
[CA]K:201 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
6 |
3 |
7935 |
38.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.132 |
120 |
|
[CA]A:201 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
7938 |
38.8 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.132 |
121 |
|
[CA]G:201 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
7963 |
38.5 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.132 |
122 |
|
[CA]O:201 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
7 |
3 |
7993 |
38.4 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.132 |
123 |
|
[CA]I:201 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
7936 |
38.1 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.132 |
124 |
|
[CA]C:201 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
6 |
3 |
7951 |
37.4 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.132 |
125 |
|
[CA]M:201 |
1 |
1 |
85 |
f |
P |
x,y,z |
1_555 |
7 |
3 |
7965 |
36.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.132 |
| Average: |
38.2 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.132 |
| 33 |
126 |
|
[CA]D:103 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
7963 |
39.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.106 |
127 |
|
[CA]J:103 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
9 |
3 |
7935 |
39.1 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.106 |
128 |
|
[CA]H:105 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
8 |
3 |
7951 |
37.0 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.106 |
129 |
|
[CA]N:105 |
1 |
1 |
85 |
f |
N |
x,y,z |
1_555 |
10 |
3 |
7993 |
36.9 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.106 |
| Average: |
38.0 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.106 |
| 34 |
130 |
|
L |
7 |
2 |
7936 |
◊ |
C |
x-1,y,z-1 |
1_454 |
6 |
3 |
8885 |
38.4 |
-0.4 |
0.652 |
0 |
0 |
0 |
0.000 |
131 |
|
I |
5 |
3 |
8707 |
◊ |
H |
x-1,y,z |
1_455 |
6 |
2 |
7951 |
31.1 |
-0.1 |
0.690 |
0 |
0 |
0 |
0.000 |
| Average: |
34.8 |
-0.2 |
0.671 |
0 |
0 |
0 |
0.000 |
| 35 |
132 |
|
[CA]B:105 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
7935 |
37.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.116 |
| 36 |
133 |
|
[A23]N:45 |
3 |
1 |
508 |
◊ |
D |
-x,y-1/2,-z+2 |
2_547 |
7 |
1 |
7963 |
37.0 |
-0.4 |
0.334 |
0 |
0 |
0 |
0.001 |
| 37 |
134 |
|
[CA]G:201 |
1 |
1 |
85 |
◊ |
G |
x,y,z |
1_555 |
6 |
3 |
8840 |
34.0 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.104 |
135 |
|
[CA]C:201 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
8885 |
34.0 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.104 |
136 |
|
[CA]I:201 |
1 |
1 |
85 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
8707 |
33.9 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.104 |
137 |
|
[CA]O:201 |
1 |
1 |
85 |
◊ |
O |
x,y,z |
1_555 |
6 |
3 |
8951 |
33.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.104 |
138 |
|
[CA]A:201 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
8840 |
33.1 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.104 |
139 |
|
[CA]E:201 |
1 |
1 |
85 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
8883 |
33.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.104 |
140 |
|
[CA]K:201 |
1 |
1 |
85 |
◊ |
K |
x,y,z |
1_555 |
6 |
3 |
8801 |
33.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.104 |
141 |
|
[CA]M:201 |
1 |
1 |
85 |
◊ |
M |
x,y,z |
1_555 |
6 |
3 |
8914 |
33.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.104 |
| Average: |
33.5 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.104 |
| 38 |
142 |
|
H |
5 |
4 |
7951 |
◊ |
C |
x-1,y,z |
1_455 |
5 |
4 |
8885 |
32.3 |
-1.1 |
0.496 |
0 |
0 |
0 |
0.000 |
| 39 |
143 |
|
G |
5 |
1 |
8840 |
◊ |
D |
x-1,y,z |
1_455 |
4 |
2 |
7963 |
32.2 |
-0.3 |
0.603 |
1 |
0 |
0 |
0.000 |
| 40 |
144 |
|
O |
6 |
3 |
8951 |
◊ |
D |
-x,y-1/2,-z+2 |
2_547 |
6 |
2 |
7963 |
30.6 |
0.3 |
0.699 |
0 |
0 |
0 |
0.000 |
145 |
|
J |
1 |
1 |
7935 |
◊ |
E |
-x,y-1/2,-z+2 |
2_547 |
1 |
1 |
8883 |
0.8 |
0.0 |
0.537 |
0 |
0 |
0 |
0.000 |
| Average: |
15.7 |
0.2 |
0.618 |
0 |
0 |
0 |
0.000 |
| 41 |
146 |
|
[CA]H:101 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
7 |
3 |
7951 |
30.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.069 |
147 |
|
[CA]L:101 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
7936 |
29.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.069 |
148 |
|
[CA]D:101 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
7963 |
27.0 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.069 |
| Average: |
28.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.069 |
| 42 |
149 |
|
[CA]J:106 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
6 |
2 |
7935 |
29.5 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.084 |
| 43 |
150 |
|
L |
4 |
2 |
7936 |
◊ |
E |
-x+1,y-1/2,-z+2 |
2_647 |
5 |
2 |
8883 |
29.1 |
-1.4 |
0.417 |
0 |
0 |
0 |
0.000 |
| 44 |
151 |
|
[CA]H:106 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
4 |
1 |
7951 |
26.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.074 |
| 45 |
152 |
|
I |
5 |
1 |
8707 |
◊ |
F |
-x,y-1/2,-z+2 |
2_547 |
3 |
2 |
7938 |
23.8 |
-0.7 |
0.401 |
0 |
0 |
0 |
0.001 |
153 |
|
P |
2 |
1 |
7965 |
◊ |
C |
-x,y-1/2,-z+2 |
2_547 |
4 |
1 |
8885 |
15.2 |
-0.5 |
0.385 |
0 |
0 |
0 |
0.001 |
| Average: |
19.5 |
-0.6 |
0.393 |
0 |
0 |
0 |
0.001 |
| 46 |
154 |
|
[A23]F:45 |
3 |
1 |
510 |
◊ |
[A23]H:45 |
x-1,y,z |
1_455 |
3 |
1 |
509 |
20.9 |
-0.2 |
0.280 |
0 |
0 |
0 |
0.000 |
155 |
|
[A23]P:45 |
3 |
1 |
508 |
◊ |
[A23]L:45 |
x,y,z |
1_555 |
3 |
1 |
501 |
20.3 |
-0.3 |
0.271 |
0 |
0 |
0 |
0.000 |
| Average: |
20.6 |
-0.3 |
0.276 |
0 |
0 |
0 |
0.001 |
| 47 |
156 |
|
P |
4 |
3 |
7965 |
◊ |
L |
x-1,y,z |
1_455 |
5 |
4 |
7936 |
19.8 |
-0.5 |
0.609 |
0 |
0 |
0 |
0.000 |
| 48 |
157 |
|
[CA]N:103 |
1 |
1 |
85 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
8951 |
15.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.034 |
158 |
|
[CA]B:103 |
1 |
1 |
85 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
8883 |
14.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.034 |
159 |
|
[CA]L:104 |
1 |
1 |
85 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
8707 |
12.7 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.034 |
160 |
|
[CA]F:103 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
8840 |
11.8 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.034 |
161 |
|
[CA]H:104 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
8885 |
11.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.034 |
162 |
|
[CA]P:102 |
1 |
1 |
85 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
8914 |
11.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.034 |
163 |
|
[CA]D:106 |
1 |
1 |
85 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
8840 |
8.3 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.034 |
164 |
|
[CA]J:105 |
1 |
1 |
85 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
8801 |
7.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
11.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.034 |
| 49 |
165 |
|
K |
4 |
1 |
8801 |
◊ |
E |
-x+1,y-1/2,-z+2 |
2_647 |
3 |
2 |
8883 |
14.6 |
0.1 |
0.618 |
0 |
0 |
0 |
0.000 |
| 50 |
166 |
|
J |
4 |
2 |
7935 |
◊ |
[CA]H:106 |
x-1,y,z-1 |
1_454 |
1 |
1 |
85 |
14.2 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
167 |
|
[CA]H:106 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
8885 |
11.3 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.025 |
| 52 |
168 |
|
B |
3 |
1 |
7935 |
◊ |
[A23]H:45 |
x-1,y,z |
1_455 |
1 |
1 |
509 |
7.5 |
-0.4 |
0.266 |
0 |
0 |
0 |
0.002 |
169 |
|
[A23]L:45 |
1 |
1 |
501 |
◊ |
N |
x,y,z |
1_555 |
3 |
1 |
7993 |
6.7 |
-0.4 |
0.265 |
0 |
0 |
0 |
0.002 |
170 |
|
[A23]P:45 |
1 |
1 |
508 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
7935 |
6.5 |
-0.4 |
0.266 |
0 |
0 |
0 |
0.002 |
171 |
|
[A23]F:45 |
1 |
1 |
510 |
◊ |
D |
x-1,y,z |
1_455 |
3 |
1 |
7963 |
6.3 |
-0.3 |
0.273 |
0 |
0 |
0 |
0.002 |
| Average: |
6.7 |
-0.4 |
0.268 |
0 |
0 |
0 |
0.002 |
| 53 |
172 |
|
B |
4 |
4 |
7935 |
◊ |
F |
x-1,y,z |
1_455 |
4 |
4 |
7938 |
7.4 |
-0.8 |
0.559 |
0 |
0 |
0 |
0.000 |
| 54 |
173 |
|
B |
3 |
1 |
7935 |
◊ |
H |
x-1,y,z |
1_455 |
1 |
1 |
7951 |
6.8 |
-0.2 |
0.378 |
0 |
0 |
0 |
0.000 |
174 |
|
N |
2 |
1 |
7993 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
7936 |
5.8 |
-0.2 |
0.368 |
0 |
0 |
0 |
0.000 |
175 |
|
P |
1 |
1 |
7965 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
7935 |
5.1 |
-0.2 |
0.373 |
0 |
0 |
0 |
0.000 |
176 |
|
F |
1 |
1 |
7938 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
7963 |
1.5 |
-0.0 |
0.425 |
0 |
0 |
0 |
0.000 |
| Average: |
4.8 |
-0.2 |
0.386 |
0 |
0 |
0 |
0.001 |
| 55 |
177 |
|
[CA]J:106 |
1 |
1 |
85 |
◊ |
L |
x-1,y,z |
1_455 |
1 |
1 |
7936 |
6.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 56 |
178 |
|
H |
1 |
1 |
7951 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
7963 |
3.8 |
-0.4 |
0.250 |
0 |
0 |
0 |
0.000 |
|