## |
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 |
|
E |
52 |
14 |
2067 |
◊ |
A |
x,y,z |
1_555 |
81 |
25 |
17461 |
563.1 |
-9.8 |
0.206 |
5 |
4 |
0 |
1.000 |
2 |
|
R |
52 |
14 |
2067 |
◊ |
P |
x,y,z |
1_555 |
73 |
23 |
17059 |
538.2 |
-7.3 |
0.364 |
4 |
3 |
0 |
1.000 |
3 |
|
M |
50 |
14 |
2076 |
◊ |
K |
x,y,z |
1_555 |
71 |
23 |
16976 |
529.4 |
-7.5 |
0.341 |
4 |
3 |
0 |
1.000 |
4 |
|
H |
50 |
13 |
2074 |
◊ |
C |
x,y,z |
1_555 |
82 |
24 |
17039 |
524.4 |
-7.9 |
0.299 |
5 |
4 |
0 |
1.000 |
5 |
|
J |
40 |
10 |
1825 |
◊ |
D |
x,y,z |
1_555 |
56 |
19 |
16353 |
428.5 |
-5.3 |
0.324 |
5 |
3 |
0 |
1.000 |
Average: |
516.7 |
-7.6 |
0.307 |
5 |
3 |
0 |
1.000 |
2 |
6 |
|
A |
75 |
26 |
17461 |
◊ |
K |
x,y-1,z |
1_545 |
67 |
25 |
16976 |
562.9 |
2.5 |
0.728 |
6 |
8 |
0 |
0.000 |
7 |
|
C |
75 |
24 |
17039 |
◊ |
P |
x,y-1,z |
1_545 |
69 |
26 |
17059 |
559.4 |
2.8 |
0.713 |
4 |
7 |
0 |
0.000 |
Average: |
561.2 |
2.6 |
0.721 |
5 |
8 |
0 |
0.000 |
3 |
8 |
|
O |
53 |
17 |
2070 |
◊ |
N |
x,y,z |
1_555 |
69 |
17 |
2076 |
520.9 |
-6.0 |
0.944 |
6 |
0 |
0 |
0.141 |
9 |
|
G |
52 |
15 |
1829 |
◊ |
F |
x,y,z |
1_555 |
62 |
16 |
1950 |
483.1 |
-4.9 |
0.921 |
6 |
0 |
0 |
0.141 |
10 |
|
J |
50 |
15 |
1825 |
◊ |
I |
x,y,z |
1_555 |
62 |
16 |
1946 |
476.5 |
-5.2 |
0.921 |
6 |
0 |
0 |
0.141 |
Average: |
493.5 |
-5.4 |
0.929 |
6 |
0 |
0 |
0.141 |
4 |
11 |
|
N |
53 |
17 |
2076 |
◊ |
M |
x,y,z |
1_555 |
68 |
17 |
2076 |
507.9 |
-6.2 |
0.940 |
6 |
0 |
0 |
0.288 |
12 |
|
T |
53 |
16 |
1946 |
◊ |
S |
x,y,z |
1_555 |
67 |
17 |
2076 |
506.7 |
-6.2 |
0.919 |
6 |
0 |
0 |
0.288 |
13 |
|
F |
52 |
16 |
1950 |
◊ |
E |
x,y,z |
1_555 |
70 |
17 |
2067 |
500.9 |
-6.5 |
0.918 |
6 |
0 |
0 |
0.288 |
14 |
|
S |
55 |
17 |
2076 |
◊ |
R |
x,y,z |
1_555 |
68 |
17 |
2067 |
500.9 |
-6.2 |
0.950 |
6 |
0 |
0 |
0.288 |
15 |
|
I |
52 |
16 |
1946 |
◊ |
H |
x,y,z |
1_555 |
71 |
17 |
2074 |
500.2 |
-6.2 |
0.920 |
6 |
0 |
0 |
0.288 |
Average: |
503.3 |
-6.3 |
0.929 |
6 |
0 |
0 |
0.288 |
5 |
16 |
|
D |
53 |
19 |
16353 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
53 |
19 |
16353 |
500.9 |
2.9 |
0.745 |
8 |
0 |
0 |
0.000 |
17 |
|
L |
51 |
18 |
16447 |
◊ |
L |
-x-2,y,-z-2 |
2_353 |
50 |
18 |
16447 |
475.8 |
4.4 |
0.837 |
8 |
0 |
0 |
0.000 |
18 |
|
Q |
51 |
17 |
16258 |
◊ |
Q |
-x-2,y,-z-1 |
2_354 |
51 |
17 |
16258 |
443.6 |
0.1 |
0.601 |
6 |
0 |
0 |
0.000 |
19 |
|
B |
47 |
16 |
15968 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
47 |
16 |
15968 |
441.0 |
-0.4 |
0.577 |
6 |
0 |
0 |
0.000 |
Average: |
465.3 |
1.8 |
0.690 |
7 |
0 |
0 |
0.000 |
6 |
20 |
|
O |
47 |
13 |
2070 |
◊ |
L |
x,y,z |
1_555 |
62 |
20 |
16447 |
479.9 |
-5.7 |
0.379 |
6 |
4 |
0 |
0.146 |
21 |
|
T |
40 |
10 |
1946 |
◊ |
Q |
x,y,z |
1_555 |
57 |
18 |
16258 |
438.7 |
-5.6 |
0.317 |
6 |
4 |
0 |
0.146 |
22 |
|
G |
39 |
9 |
1829 |
◊ |
B |
x,y,z |
1_555 |
53 |
18 |
15968 |
390.3 |
-5.0 |
0.337 |
6 |
3 |
0 |
0.146 |
Average: |
436.3 |
-5.5 |
0.344 |
6 |
4 |
0 |
0.146 |
7 |
23 |
|
O |
61 |
16 |
2070 |
◊ |
M |
x,y,z |
1_555 |
45 |
15 |
2076 |
443.5 |
-4.6 |
0.933 |
6 |
0 |
0 |
0.119 |
24 |
|
T |
62 |
16 |
1946 |
◊ |
R |
x,y,z |
1_555 |
44 |
15 |
2067 |
443.4 |
-4.7 |
0.927 |
6 |
0 |
0 |
0.119 |
25 |
|
G |
62 |
15 |
1829 |
◊ |
E |
x,y,z |
1_555 |
45 |
15 |
2067 |
440.6 |
-4.5 |
0.926 |
6 |
0 |
0 |
0.119 |
26 |
|
J |
61 |
15 |
1825 |
◊ |
H |
x,y,z |
1_555 |
44 |
15 |
2074 |
440.5 |
-4.6 |
0.921 |
6 |
0 |
0 |
0.119 |
Average: |
442.0 |
-4.6 |
0.927 |
6 |
0 |
0 |
0.119 |
8 |
27 |
|
Q |
45 |
14 |
16258 |
◊ |
D |
x,y,z |
1_555 |
42 |
12 |
16353 |
407.4 |
0.4 |
0.582 |
8 |
2 |
0 |
0.000 |
28 |
|
L |
41 |
12 |
16447 |
◊ |
B |
x,y,z |
1_555 |
37 |
10 |
15968 |
357.1 |
-0.7 |
0.481 |
8 |
2 |
0 |
0.000 |
Average: |
382.2 |
-0.2 |
0.532 |
8 |
2 |
0 |
0.000 |
9 |
29 |
|
D |
29 |
11 |
16353 |
◊ |
P |
-x-1,y-1,-z-1 |
2_444 |
40 |
12 |
17059 |
331.1 |
-3.1 |
0.106 |
1 |
1 |
0 |
0.000 |
30 |
|
B |
27 |
9 |
15968 |
◊ |
K |
-x-1,y-1,-z-2 |
2_443 |
30 |
10 |
16976 |
225.7 |
-2.6 |
0.157 |
0 |
0 |
0 |
0.000 |
Average: |
278.4 |
-2.9 |
0.132 |
1 |
1 |
0 |
0.000 |
10 |
31 |
|
L |
40 |
11 |
16447 |
◊ |
A |
-x-2,y,-z-2 |
2_353 |
35 |
11 |
17461 |
325.6 |
2.2 |
0.742 |
5 |
2 |
0 |
0.000 |
32 |
|
Q |
39 |
11 |
16258 |
◊ |
C |
-x-2,y,-z-1 |
2_354 |
29 |
9 |
17039 |
307.0 |
0.8 |
0.570 |
4 |
2 |
0 |
0.000 |
Average: |
316.3 |
1.5 |
0.656 |
5 |
2 |
0 |
0.000 |
11 |
33 |
|
B |
42 |
12 |
15968 |
◊ |
A |
x,y,z |
1_555 |
29 |
10 |
17461 |
298.5 |
-4.6 |
0.128 |
0 |
0 |
0 |
0.067 |
34 |
|
D |
27 |
9 |
16353 |
◊ |
C |
x,y,z |
1_555 |
22 |
8 |
17039 |
180.9 |
-1.7 |
0.306 |
1 |
0 |
0 |
0.067 |
Average: |
239.7 |
-3.1 |
0.217 |
1 |
0 |
0 |
0.067 |
12 |
35 |
|
A |
29 |
7 |
17461 |
◊ |
A |
-x-2,y,-z-2 |
2_353 |
29 |
7 |
17461 |
289.2 |
3.4 |
0.850 |
4 |
2 |
0 |
0.000 |
36 |
|
C |
25 |
6 |
17039 |
◊ |
C |
-x-2,y,-z-1 |
2_354 |
26 |
6 |
17039 |
179.5 |
-0.5 |
0.495 |
0 |
0 |
0 |
0.000 |
Average: |
234.3 |
1.4 |
0.672 |
2 |
1 |
0 |
0.000 |
13 |
37 |
|
D |
34 |
11 |
16353 |
◊ |
C |
-x-1,y,-z-1 |
2_454 |
29 |
7 |
17039 |
282.8 |
4.2 |
0.822 |
5 |
1 |
0 |
0.000 |
38 |
|
B |
19 |
5 |
15968 |
◊ |
A |
-x-1,y,-z-2 |
2_453 |
17 |
6 |
17461 |
163.7 |
-0.6 |
0.500 |
1 |
0 |
0 |
0.000 |
Average: |
223.2 |
1.8 |
0.661 |
3 |
1 |
0 |
0.000 |
14 |
39 |
|
L |
32 |
12 |
16447 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
30 |
8 |
16353 |
268.7 |
-1.1 |
0.424 |
2 |
1 |
0 |
0.000 |
15 |
40 |
|
N |
30 |
9 |
2076 |
◊ |
K |
x,y,z |
1_555 |
29 |
11 |
16976 |
263.3 |
-4.6 |
0.421 |
1 |
0 |
0 |
0.090 |
41 |
|
F |
28 |
9 |
1950 |
◊ |
A |
x,y,z |
1_555 |
35 |
12 |
17461 |
261.0 |
-6.2 |
0.252 |
0 |
0 |
0 |
0.090 |
42 |
|
S |
29 |
9 |
2076 |
◊ |
P |
x,y,z |
1_555 |
33 |
11 |
17059 |
257.4 |
-4.6 |
0.422 |
1 |
0 |
0 |
0.090 |
43 |
|
I |
27 |
9 |
1946 |
◊ |
C |
x,y,z |
1_555 |
33 |
12 |
17039 |
252.0 |
-4.6 |
0.392 |
1 |
0 |
0 |
0.090 |
Average: |
258.4 |
-5.0 |
0.372 |
1 |
0 |
0 |
0.090 |
16 |
44 |
|
C |
28 |
9 |
17039 |
◊ |
A |
-x-2,y,-z-2 |
2_353 |
27 |
11 |
17461 |
261.8 |
-2.8 |
0.215 |
1 |
0 |
0 |
0.000 |
17 |
45 |
|
P |
24 |
7 |
17059 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
27 |
8 |
16353 |
252.2 |
-0.3 |
0.467 |
3 |
5 |
0 |
0.000 |
46 |
|
K |
24 |
7 |
16976 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
25 |
6 |
15968 |
230.4 |
-1.4 |
0.324 |
3 |
3 |
0 |
0.000 |
Average: |
241.3 |
-0.8 |
0.396 |
3 |
4 |
0 |
0.000 |
18 |
47 |
|
K |
33 |
10 |
16976 |
◊ |
Q |
x,y,z-1 |
1_554 |
33 |
8 |
16258 |
243.3 |
-0.4 |
0.533 |
1 |
0 |
0 |
0.000 |
19 |
48 |
|
Q |
30 |
11 |
16258 |
◊ |
L |
-x-2,y,-z-1 |
2_354 |
29 |
7 |
16447 |
242.4 |
2.1 |
0.747 |
1 |
0 |
0 |
0.000 |
20 |
49 |
|
A |
27 |
8 |
17461 |
◊ |
P |
-x-2,y-1,-z-2 |
2_343 |
24 |
8 |
17059 |
236.2 |
-0.4 |
0.413 |
3 |
4 |
0 |
0.000 |
21 |
50 |
|
P |
29 |
10 |
17059 |
◊ |
K |
-x-1,y,-z-2 |
2_453 |
26 |
11 |
16976 |
229.1 |
3.2 |
0.831 |
2 |
2 |
0 |
0.000 |
22 |
51 |
|
D |
35 |
13 |
16353 |
◊ |
B |
-x-1,y,-z-1 |
2_454 |
25 |
12 |
15968 |
218.1 |
0.4 |
0.603 |
2 |
2 |
0 |
0.000 |
23 |
52 |
|
M |
20 |
7 |
2076 |
◊ |
L |
x,y,z |
1_555 |
29 |
10 |
16447 |
217.7 |
-4.4 |
0.293 |
1 |
1 |
0 |
0.086 |
53 |
|
H |
19 |
7 |
2074 |
◊ |
D |
x,y,z |
1_555 |
27 |
10 |
16353 |
200.5 |
-5.6 |
0.141 |
0 |
0 |
0 |
0.086 |
54 |
|
E |
19 |
7 |
2067 |
◊ |
B |
x,y,z |
1_555 |
26 |
10 |
15968 |
185.3 |
-5.2 |
0.161 |
0 |
0 |
0 |
0.086 |
55 |
|
R |
20 |
7 |
2067 |
◊ |
Q |
x,y,z |
1_555 |
21 |
9 |
16258 |
172.1 |
-5.1 |
0.115 |
0 |
0 |
0 |
0.086 |
Average: |
193.9 |
-5.1 |
0.178 |
0 |
0 |
0 |
0.086 |
24 |
56 |
|
[SIN]Q:1412 |
8 |
1 |
253 |
f |
Q |
x,y,z |
1_555 |
24 |
10 |
16258 |
142.1 |
2.3 |
0.380 |
2 |
0 |
0 |
0.000 |
25 |
57 |
|
Q |
14 |
5 |
16258 |
◊ |
P |
x,y,z |
1_555 |
15 |
6 |
17059 |
141.0 |
-2.3 |
0.189 |
0 |
0 |
0 |
0.038 |
58 |
|
L |
9 |
3 |
16447 |
◊ |
K |
x,y,z |
1_555 |
14 |
6 |
16976 |
122.2 |
-0.2 |
0.512 |
1 |
2 |
0 |
0.038 |
Average: |
131.6 |
-1.3 |
0.351 |
1 |
1 |
0 |
0.038 |
26 |
59 |
|
[SIN]A:1421 |
8 |
1 |
255 |
f |
A |
x,y,z |
1_555 |
23 |
9 |
17461 |
138.4 |
2.3 |
0.393 |
2 |
0 |
0 |
0.000 |
27 |
60 |
|
[SIN]P:1416 |
8 |
1 |
255 |
f |
P |
x,y,z |
1_555 |
23 |
9 |
17059 |
138.0 |
2.8 |
0.418 |
2 |
0 |
0 |
0.000 |
28 |
61 |
|
[SIN]K:1415 |
8 |
1 |
253 |
f |
K |
x,y,z |
1_555 |
22 |
8 |
16976 |
136.6 |
3.0 |
0.421 |
2 |
0 |
0 |
0.000 |
29 |
62 |
|
[SIN]C:1418 |
8 |
1 |
248 |
f |
C |
x,y,z |
1_555 |
24 |
9 |
17039 |
130.4 |
2.1 |
0.318 |
3 |
0 |
0 |
0.000 |
30 |
63 |
|
C |
17 |
6 |
17039 |
◊ |
Q |
-x-2,y-1,-z-1 |
2_344 |
16 |
5 |
16258 |
120.5 |
0.7 |
0.664 |
1 |
2 |
0 |
0.000 |
64 |
|
A |
12 |
4 |
17461 |
◊ |
L |
-x-2,y-1,-z-2 |
2_343 |
12 |
5 |
16447 |
99.5 |
-0.9 |
0.275 |
0 |
0 |
0 |
0.000 |
Average: |
110.0 |
-0.1 |
0.469 |
1 |
1 |
0 |
0.000 |
31 |
65 |
|
P |
15 |
3 |
17059 |
◊ |
P |
-x-1,y,-z-1 |
2_454 |
15 |
3 |
17059 |
119.2 |
1.2 |
0.724 |
0 |
0 |
0 |
0.000 |
66 |
|
K |
12 |
2 |
16976 |
◊ |
K |
-x-1,y,-z-2 |
2_453 |
12 |
2 |
16976 |
85.0 |
0.1 |
0.588 |
0 |
0 |
0 |
0.000 |
Average: |
102.1 |
0.6 |
0.656 |
0 |
0 |
0 |
0.000 |
32 |
67 |
|
F |
11 |
5 |
1950 |
◊ |
B |
x,y,z |
1_555 |
15 |
5 |
15968 |
115.4 |
-1.6 |
0.568 |
1 |
0 |
0 |
0.032 |
68 |
|
I |
10 |
5 |
1946 |
◊ |
D |
x,y,z |
1_555 |
15 |
5 |
16353 |
113.8 |
-1.6 |
0.518 |
1 |
0 |
0 |
0.032 |
69 |
|
N |
10 |
5 |
2076 |
◊ |
L |
x,y,z |
1_555 |
15 |
6 |
16447 |
112.7 |
-1.6 |
0.523 |
0 |
0 |
0 |
0.032 |
70 |
|
S |
10 |
5 |
2076 |
◊ |
Q |
x,y,z |
1_555 |
15 |
5 |
16258 |
109.2 |
-1.6 |
0.541 |
0 |
0 |
0 |
0.032 |
Average: |
112.8 |
-1.6 |
0.537 |
1 |
0 |
0 |
0.032 |
33 |
71 |
|
I |
13 |
4 |
1946 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
15 |
3 |
16353 |
115.1 |
-2.3 |
0.435 |
0 |
0 |
0 |
0.000 |
72 |
|
F |
7 |
2 |
1950 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
8 |
2 |
15968 |
63.4 |
-1.3 |
0.445 |
0 |
0 |
0 |
0.000 |
73 |
|
S |
7 |
3 |
2076 |
◊ |
Q |
-x-2,y,-z-1 |
2_354 |
8 |
3 |
16258 |
58.1 |
-1.8 |
0.291 |
0 |
0 |
0 |
0.000 |
74 |
|
N |
4 |
2 |
2076 |
◊ |
L |
-x-2,y,-z-2 |
2_353 |
6 |
1 |
16447 |
52.7 |
-0.8 |
0.466 |
0 |
0 |
0 |
0.000 |
Average: |
72.4 |
-1.6 |
0.409 |
0 |
0 |
0 |
0.000 |
34 |
75 |
|
G |
11 |
5 |
1829 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
17461 |
114.2 |
-2.0 |
0.484 |
0 |
0 |
0 |
0.033 |
76 |
|
T |
10 |
5 |
1946 |
◊ |
P |
x,y,z |
1_555 |
17 |
5 |
17059 |
102.1 |
-2.0 |
0.442 |
0 |
0 |
0 |
0.033 |
77 |
|
O |
9 |
4 |
2070 |
◊ |
K |
x,y,z |
1_555 |
15 |
5 |
16976 |
101.7 |
-1.9 |
0.431 |
0 |
0 |
0 |
0.033 |
78 |
|
J |
10 |
4 |
1825 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
17039 |
99.2 |
-2.1 |
0.441 |
0 |
0 |
0 |
0.033 |
Average: |
104.3 |
-2.0 |
0.449 |
0 |
0 |
0 |
0.033 |
35 |
79 |
|
L |
15 |
3 |
16447 |
◊ |
K |
-x-2,y,-z-2 |
2_353 |
14 |
3 |
16976 |
113.2 |
0.7 |
0.651 |
2 |
0 |
0 |
0.000 |
80 |
|
Q |
14 |
3 |
16258 |
◊ |
P |
-x-2,y,-z-1 |
2_354 |
11 |
4 |
17059 |
83.8 |
0.0 |
0.572 |
0 |
0 |
0 |
0.000 |
Average: |
98.5 |
0.4 |
0.612 |
1 |
0 |
0 |
0.000 |
36 |
81 |
|
[ACE]M:0 |
3 |
1 |
171 |
cf |
M |
x,y,z |
1_555 |
9 |
2 |
2076 |
57.9 |
-0.8 |
0.803 |
1 |
0 |
0 |
0.141 |
37 |
82 |
|
[ACE]R:0 |
3 |
1 |
171 |
cf |
R |
x,y,z |
1_555 |
7 |
2 |
2067 |
57.5 |
-0.8 |
0.796 |
1 |
0 |
0 |
0.139 |
83 |
|
[ACE]E:0 |
3 |
1 |
171 |
cf |
E |
x,y,z |
1_555 |
9 |
2 |
2067 |
55.9 |
-0.8 |
0.805 |
1 |
0 |
0 |
0.139 |
84 |
|
[ACE]H:0 |
3 |
1 |
169 |
cf |
H |
x,y,z |
1_555 |
9 |
2 |
2074 |
53.7 |
-0.7 |
0.803 |
1 |
0 |
0 |
0.139 |
Average: |
55.7 |
-0.8 |
0.801 |
1 |
0 |
0 |
0.139 |
38 |
85 |
|
C |
9 |
3 |
17039 |
◊ |
K |
-x-2,y-1,-z-2 |
2_343 |
4 |
1 |
16976 |
56.4 |
-0.9 |
0.150 |
0 |
0 |
0 |
0.000 |
39 |
86 |
|
O |
5 |
2 |
2070 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
7 |
2 |
15968 |
55.0 |
-0.5 |
0.608 |
0 |
0 |
0 |
0.000 |
87 |
|
T |
5 |
1 |
1946 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
5 |
2 |
16353 |
39.2 |
-0.5 |
0.634 |
0 |
0 |
0 |
0.000 |
Average: |
47.1 |
-0.5 |
0.621 |
0 |
0 |
0 |
0.000 |
40 |
88 |
|
Q |
6 |
3 |
16258 |
◊ |
B |
-x-1,y,-z-1 |
2_454 |
8 |
4 |
15968 |
54.7 |
0.9 |
0.678 |
1 |
0 |
0 |
0.000 |
41 |
89 |
|
C |
6 |
4 |
17039 |
◊ |
[ACE]R:0 |
x,y-1,z |
1_545 |
2 |
1 |
171 |
54.2 |
-0.3 |
0.760 |
0 |
0 |
0 |
0.000 |
90 |
|
[ACE]E:0 |
2 |
1 |
171 |
◊ |
K |
x,y-1,z |
1_545 |
6 |
4 |
16976 |
53.5 |
-0.3 |
0.620 |
0 |
0 |
0 |
0.000 |
91 |
|
[ACE]H:0 |
2 |
1 |
169 |
◊ |
P |
x,y-1,z |
1_545 |
7 |
4 |
17059 |
51.9 |
-0.3 |
0.617 |
0 |
0 |
0 |
0.000 |
Average: |
53.2 |
-0.3 |
0.666 |
0 |
0 |
0 |
0.000 |
42 |
92 |
|
H |
4 |
1 |
2074 |
◊ |
P |
x,y-1,z |
1_545 |
10 |
4 |
17059 |
51.1 |
0.4 |
0.704 |
0 |
0 |
0 |
0.000 |
93 |
|
E |
4 |
1 |
2067 |
◊ |
K |
x,y-1,z |
1_545 |
10 |
4 |
16976 |
50.7 |
0.5 |
0.696 |
0 |
0 |
0 |
0.000 |
94 |
|
A |
8 |
4 |
17461 |
◊ |
M |
x,y-1,z |
1_545 |
4 |
1 |
2076 |
49.2 |
0.7 |
0.697 |
0 |
0 |
0 |
0.000 |
95 |
|
C |
8 |
4 |
17039 |
◊ |
R |
x,y-1,z |
1_545 |
4 |
1 |
2067 |
45.6 |
0.7 |
0.740 |
0 |
0 |
0 |
0.000 |
Average: |
49.2 |
0.6 |
0.709 |
0 |
0 |
0 |
0.000 |
43 |
96 |
|
A |
7 |
4 |
17461 |
◊ |
[ACE]M:0 |
x,y-1,z |
1_545 |
2 |
1 |
171 |
51.0 |
-0.3 |
0.743 |
0 |
0 |
0 |
0.000 |
44 |
97 |
|
[ACE]S:0 |
3 |
1 |
173 |
cf |
S |
x,y,z |
1_555 |
9 |
2 |
2076 |
49.3 |
-0.7 |
0.805 |
1 |
0 |
0 |
0.100 |
98 |
|
[ACE]N:0 |
3 |
1 |
172 |
cf |
N |
x,y,z |
1_555 |
8 |
2 |
2076 |
47.7 |
-0.7 |
0.799 |
1 |
0 |
0 |
0.100 |
99 |
|
[ACE]T:0 |
3 |
1 |
173 |
cf |
T |
x,y,z |
1_555 |
7 |
2 |
1946 |
47.5 |
-0.6 |
0.789 |
1 |
0 |
0 |
0.100 |
100 |
|
[ACE]I:0 |
3 |
1 |
172 |
cf |
I |
x,y,z |
1_555 |
9 |
2 |
1946 |
45.8 |
-0.7 |
0.799 |
1 |
0 |
0 |
0.100 |
Average: |
47.6 |
-0.7 |
0.798 |
1 |
0 |
0 |
0.100 |
45 |
101 |
|
A |
6 |
2 |
17461 |
◊ |
L |
x,y-1,z |
1_545 |
6 |
2 |
16447 |
48.3 |
1.0 |
0.800 |
2 |
0 |
0 |
0.000 |
102 |
|
C |
4 |
2 |
17039 |
◊ |
Q |
x,y-1,z |
1_545 |
3 |
1 |
16258 |
28.2 |
0.6 |
0.795 |
2 |
0 |
0 |
0.000 |
Average: |
38.2 |
0.8 |
0.798 |
2 |
0 |
0 |
0.000 |
46 |
103 |
|
[ACE]O:0 |
3 |
1 |
173 |
cf |
O |
x,y,z |
1_555 |
8 |
2 |
2070 |
47.9 |
-0.7 |
0.802 |
1 |
0 |
0 |
0.100 |
104 |
|
[ACE]F:0 |
3 |
1 |
172 |
cf |
F |
x,y,z |
1_555 |
9 |
2 |
1950 |
47.3 |
-0.7 |
0.800 |
1 |
0 |
0 |
0.100 |
Average: |
47.6 |
-0.7 |
0.801 |
1 |
0 |
0 |
0.100 |
47 |
105 |
|
[ACE]J:0 |
3 |
1 |
173 |
cf |
J |
x,y,z |
1_555 |
9 |
2 |
1825 |
47.5 |
-0.6 |
0.797 |
1 |
0 |
0 |
0.100 |
48 |
106 |
|
[ACE]G:0 |
3 |
1 |
172 |
cf |
G |
x,y,z |
1_555 |
9 |
2 |
1829 |
47.0 |
-0.6 |
0.793 |
1 |
0 |
0 |
0.100 |
49 |
107 |
|
H |
4 |
2 |
2074 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
5 |
2 |
16353 |
45.8 |
-1.4 |
0.278 |
0 |
0 |
0 |
0.000 |
108 |
|
E |
3 |
1 |
2067 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
3 |
2 |
15968 |
30.9 |
-1.0 |
0.296 |
0 |
0 |
0 |
0.000 |
109 |
|
M |
2 |
1 |
2076 |
◊ |
L |
-x-2,y,-z-2 |
2_353 |
5 |
2 |
16447 |
15.9 |
-0.5 |
0.480 |
0 |
0 |
0 |
0.000 |
110 |
|
R |
1 |
1 |
2067 |
◊ |
Q |
-x-2,y,-z-1 |
2_354 |
2 |
1 |
16258 |
7.7 |
-0.2 |
0.440 |
0 |
0 |
0 |
0.000 |
Average: |
25.1 |
-0.8 |
0.373 |
0 |
0 |
0 |
0.000 |
50 |
111 |
|
[ACE]J:0 |
3 |
1 |
173 |
◊ |
H |
x,y,z |
1_555 |
5 |
4 |
2074 |
40.0 |
-0.4 |
0.795 |
0 |
0 |
0 |
0.008 |
112 |
|
[ACE]T:0 |
3 |
1 |
173 |
◊ |
R |
x,y,z |
1_555 |
6 |
4 |
2067 |
39.2 |
-0.5 |
0.820 |
0 |
0 |
0 |
0.008 |
Average: |
39.6 |
-0.5 |
0.807 |
0 |
0 |
0 |
0.008 |
51 |
113 |
|
[ACE]O:0 |
3 |
1 |
173 |
◊ |
M |
x,y,z |
1_555 |
6 |
4 |
2076 |
39.5 |
-0.5 |
0.815 |
0 |
0 |
0 |
0.008 |
52 |
114 |
|
[ACE]G:0 |
3 |
1 |
172 |
◊ |
E |
x,y,z |
1_555 |
6 |
4 |
2067 |
39.5 |
-0.4 |
0.813 |
0 |
0 |
0 |
0.006 |
53 |
115 |
|
C |
6 |
2 |
17039 |
◊ |
T |
x,y-1,z |
1_545 |
5 |
1 |
1946 |
36.8 |
-0.3 |
0.663 |
0 |
0 |
0 |
0.000 |
116 |
|
A |
6 |
2 |
17461 |
◊ |
O |
x,y-1,z |
1_545 |
5 |
1 |
2070 |
35.7 |
-0.3 |
0.678 |
0 |
0 |
0 |
0.000 |
117 |
|
J |
5 |
1 |
1825 |
◊ |
P |
x,y-1,z |
1_545 |
5 |
1 |
17059 |
33.0 |
-0.3 |
0.666 |
0 |
0 |
0 |
0.000 |
118 |
|
G |
5 |
1 |
1829 |
◊ |
K |
x,y-1,z |
1_545 |
5 |
2 |
16976 |
32.5 |
-0.2 |
0.671 |
0 |
0 |
0 |
0.000 |
Average: |
34.5 |
-0.3 |
0.670 |
0 |
0 |
0 |
0.000 |
54 |
119 |
|
[ACE]F:0 |
3 |
1 |
172 |
◊ |
K |
x,y-1,z |
1_545 |
7 |
5 |
16976 |
35.0 |
-0.0 |
0.797 |
0 |
0 |
0 |
0.000 |
55 |
120 |
|
[ACE]I:0 |
3 |
1 |
172 |
◊ |
P |
x,y-1,z |
1_545 |
6 |
4 |
17059 |
34.5 |
0.0 |
0.829 |
0 |
0 |
0 |
0.000 |
121 |
|
A |
6 |
5 |
17461 |
◊ |
[ACE]N:0 |
x,y-1,z |
1_545 |
2 |
1 |
172 |
33.6 |
0.2 |
0.858 |
0 |
0 |
0 |
0.000 |
122 |
|
C |
6 |
5 |
17039 |
◊ |
[ACE]S:0 |
x,y-1,z |
1_545 |
3 |
1 |
173 |
33.4 |
0.0 |
0.799 |
0 |
0 |
0 |
0.000 |
Average: |
33.8 |
0.1 |
0.829 |
0 |
0 |
0 |
0.000 |
56 |
123 |
|
[ACE]J:0 |
2 |
1 |
173 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
1946 |
29.3 |
-0.4 |
0.883 |
0 |
0 |
0 |
0.012 |
124 |
|
[ACE]N:0 |
2 |
1 |
172 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
2076 |
28.8 |
-0.4 |
0.879 |
0 |
0 |
0 |
0.012 |
125 |
|
[ACE]T:0 |
2 |
1 |
173 |
◊ |
S |
x,y,z |
1_555 |
6 |
3 |
2076 |
28.1 |
-0.4 |
0.887 |
0 |
0 |
0 |
0.012 |
126 |
|
[ACE]S:0 |
2 |
1 |
173 |
◊ |
R |
x,y,z |
1_555 |
5 |
3 |
2067 |
26.2 |
-0.4 |
0.875 |
0 |
0 |
0 |
0.012 |
127 |
|
[ACE]I:0 |
2 |
1 |
172 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
2074 |
26.0 |
-0.3 |
0.876 |
0 |
0 |
0 |
0.012 |
Average: |
27.7 |
-0.4 |
0.880 |
0 |
0 |
0 |
0.012 |
57 |
128 |
|
[ACE]O:0 |
2 |
1 |
173 |
◊ |
N |
x,y,z |
1_555 |
6 |
3 |
2076 |
28.6 |
-0.4 |
0.884 |
0 |
0 |
0 |
0.007 |
58 |
129 |
|
[ACE]G:0 |
2 |
1 |
172 |
◊ |
F |
x,y,z |
1_555 |
6 |
3 |
1950 |
28.4 |
-0.4 |
0.884 |
0 |
0 |
0 |
0.010 |
130 |
|
[ACE]F:0 |
2 |
1 |
172 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
2067 |
23.4 |
-0.3 |
0.880 |
0 |
0 |
0 |
0.010 |
Average: |
25.9 |
-0.3 |
0.882 |
0 |
0 |
0 |
0.010 |
59 |
131 |
|
[ACE]T:0 |
1 |
1 |
173 |
◊ |
[ACE]S:0 |
x,y,z |
1_555 |
3 |
1 |
173 |
26.2 |
-0.6 |
0.801 |
0 |
0 |
0 |
0.010 |
60 |
132 |
|
[ACE]G:0 |
2 |
1 |
172 |
◊ |
[ACE]F:0 |
x,y,z |
1_555 |
3 |
1 |
172 |
25.9 |
-0.6 |
0.870 |
0 |
0 |
0 |
0.009 |
61 |
133 |
|
[ACE]J:0 |
1 |
1 |
173 |
◊ |
[ACE]I:0 |
x,y,z |
1_555 |
3 |
1 |
172 |
25.3 |
-0.6 |
0.754 |
0 |
0 |
0 |
0.010 |
62 |
134 |
|
[ACE]O:0 |
1 |
1 |
173 |
◊ |
[ACE]N:0 |
x,y,z |
1_555 |
3 |
1 |
172 |
24.6 |
-0.6 |
0.801 |
0 |
0 |
0 |
0.010 |
63 |
135 |
|
[ACE]F:0 |
3 |
1 |
172 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
1829 |
24.4 |
-0.3 |
0.702 |
0 |
0 |
0 |
0.004 |
64 |
136 |
|
[ACE]H:0 |
3 |
1 |
169 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
1946 |
22.5 |
-0.1 |
0.651 |
0 |
0 |
0 |
0.002 |
137 |
|
[ACE]E:0 |
3 |
1 |
171 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
1950 |
20.6 |
-0.1 |
0.676 |
0 |
0 |
0 |
0.002 |
138 |
|
[ACE]R:0 |
2 |
1 |
171 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
2076 |
19.1 |
-0.1 |
0.688 |
0 |
0 |
0 |
0.002 |
Average: |
20.8 |
-0.1 |
0.672 |
0 |
0 |
0 |
0.002 |
65 |
139 |
|
[ACE]I:0 |
3 |
1 |
172 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
1825 |
22.2 |
-0.2 |
0.657 |
0 |
0 |
0 |
0.004 |
140 |
|
[ACE]S:0 |
3 |
1 |
173 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
1946 |
22.0 |
-0.2 |
0.586 |
0 |
0 |
0 |
0.004 |
141 |
|
[ACE]N:0 |
3 |
1 |
172 |
◊ |
O |
x,y,z |
1_555 |
1 |
1 |
2070 |
21.0 |
-0.2 |
0.596 |
0 |
0 |
0 |
0.004 |
Average: |
21.7 |
-0.2 |
0.613 |
0 |
0 |
0 |
0.004 |
66 |
142 |
|
[ACE]M:0 |
3 |
1 |
171 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
2076 |
21.9 |
-0.2 |
0.672 |
0 |
0 |
0 |
0.003 |
67 |
143 |
|
[ACE]N:0 |
1 |
1 |
172 |
◊ |
[ACE]M:0 |
x,y,z |
1_555 |
3 |
1 |
171 |
20.1 |
-0.5 |
0.801 |
0 |
0 |
0 |
0.007 |
68 |
144 |
|
[ACE]I:0 |
2 |
1 |
172 |
◊ |
[ACE]H:0 |
x,y,z |
1_555 |
3 |
1 |
169 |
19.5 |
-0.4 |
0.925 |
0 |
0 |
0 |
0.006 |
69 |
145 |
|
[ACE]S:0 |
1 |
1 |
173 |
◊ |
[ACE]R:0 |
x,y,z |
1_555 |
3 |
1 |
171 |
18.5 |
-0.3 |
0.801 |
0 |
0 |
0 |
0.005 |
70 |
146 |
|
C |
5 |
3 |
17039 |
◊ |
[ACE]T:0 |
x,y-1,z |
1_545 |
3 |
1 |
173 |
16.5 |
-0.1 |
0.721 |
0 |
0 |
0 |
0.000 |
147 |
|
[ACE]J:0 |
3 |
1 |
173 |
◊ |
P |
x,y-1,z |
1_545 |
4 |
3 |
17059 |
12.6 |
-0.0 |
0.828 |
0 |
0 |
0 |
0.000 |
Average: |
14.6 |
-0.1 |
0.774 |
0 |
0 |
0 |
0.000 |
71 |
148 |
|
[ACE]F:0 |
1 |
1 |
172 |
◊ |
[ACE]E:0 |
x,y,z |
1_555 |
3 |
1 |
171 |
15.5 |
-0.3 |
0.801 |
0 |
0 |
0 |
0.005 |
72 |
149 |
|
A |
5 |
3 |
17461 |
◊ |
[ACE]O:0 |
x,y-1,z |
1_545 |
3 |
1 |
173 |
14.9 |
-0.1 |
0.745 |
0 |
0 |
0 |
0.000 |
150 |
|
[ACE]G:0 |
3 |
1 |
172 |
◊ |
K |
x,y-1,z |
1_545 |
4 |
3 |
16976 |
12.4 |
-0.1 |
0.807 |
0 |
0 |
0 |
0.000 |
Average: |
13.6 |
-0.1 |
0.776 |
0 |
0 |
0 |
0.000 |
73 |
151 |
|
O |
1 |
1 |
2070 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
15968 |
13.5 |
-0.1 |
0.545 |
0 |
0 |
0 |
0.000 |
74 |
152 |
|
[ACE]G:0 |
2 |
1 |
172 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
17461 |
13.1 |
0.4 |
0.870 |
0 |
0 |
0 |
0.000 |
75 |
153 |
|
[ACE]O:0 |
1 |
1 |
173 |
◊ |
K |
x,y,z |
1_555 |
2 |
1 |
16976 |
12.5 |
0.5 |
0.760 |
0 |
0 |
0 |
0.000 |
76 |
154 |
|
[ACE]J:0 |
2 |
1 |
173 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
17039 |
12.3 |
0.4 |
0.867 |
0 |
0 |
0 |
0.000 |
77 |
155 |
|
[ACE]T:0 |
1 |
1 |
173 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
17059 |
12.2 |
0.5 |
0.761 |
0 |
0 |
0 |
0.000 |
78 |
156 |
|
[ACE]E:0 |
1 |
1 |
171 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
1 |
1 |
15968 |
5.6 |
-0.0 |
0.434 |
0 |
0 |
0 |
0.000 |
157 |
|
[ACE]H:0 |
1 |
1 |
169 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
1 |
1 |
16353 |
4.3 |
-0.0 |
0.467 |
0 |
0 |
0 |
0.000 |
Average: |
5.0 |
-0.0 |
0.450 |
0 |
0 |
0 |
0.000 |
79 |
158 |
|
D |
1 |
1 |
16353 |
◊ |
P |
x,y-1,z |
1_545 |
1 |
1 |
17059 |
4.7 |
0.1 |
0.785 |
0 |
0 |
0 |
0.000 |
80 |
159 |
|
[ACE]I:0 |
1 |
1 |
172 |
◊ |
D |
-x-1,y,-z-1 |
2_454 |
1 |
1 |
16353 |
1.5 |
0.0 |
0.718 |
0 |
0 |
0 |
0.000 |
81 |
160 |
|
[ACE]F:0 |
1 |
1 |
172 |
◊ |
B |
-x-1,y,-z-2 |
2_453 |
1 |
1 |
15968 |
1.2 |
0.0 |
0.714 |
0 |
0 |
0 |
0.000 |
|