| ## |
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 |
|
C |
167 |
43 |
7659 |
◊ |
B |
x,y,z |
1_555 |
156 |
39 |
6993 |
1593.9 |
-25.5 |
0.190 |
11 |
14 |
0 |
0.540 |
2 |
|
K |
162 |
43 |
7076 |
◊ |
J |
x,y,z |
1_555 |
166 |
41 |
7221 |
1578.5 |
-27.0 |
0.196 |
13 |
14 |
0 |
0.540 |
| Average: |
1586.2 |
-26.3 |
0.193 |
12 |
14 |
0 |
0.540 |
| 2 |
3 |
|
G |
165 |
41 |
7131 |
◊ |
F |
x,y,z |
1_555 |
160 |
40 |
7087 |
1561.6 |
-28.0 |
0.119 |
13 |
11 |
0 |
0.553 |
| 3 |
4 |
|
F |
177 |
40 |
7087 |
◊ |
E |
x,y,z |
1_555 |
173 |
38 |
6863 |
1538.4 |
-27.4 |
0.175 |
12 |
5 |
0 |
0.634 |
5 |
|
B |
172 |
40 |
6993 |
◊ |
A |
x,y,z |
1_555 |
168 |
39 |
6981 |
1465.9 |
-24.6 |
0.212 |
9 |
9 |
0 |
0.634 |
6 |
|
J |
169 |
39 |
7221 |
◊ |
I |
x,y,z |
1_555 |
163 |
38 |
7070 |
1455.1 |
-24.2 |
0.214 |
10 |
5 |
0 |
0.634 |
| Average: |
1486.5 |
-25.4 |
0.200 |
10 |
6 |
0 |
0.634 |
| 4 |
7 |
|
D |
165 |
40 |
6893 |
◊ |
A |
x,y,z |
1_555 |
165 |
36 |
6981 |
1491.3 |
-17.9 |
0.238 |
18 |
10 |
0 |
0.300 |
8 |
|
L |
150 |
39 |
6796 |
◊ |
I |
x,y,z |
1_555 |
149 |
34 |
7070 |
1437.4 |
-18.4 |
0.172 |
15 |
10 |
0 |
0.300 |
| Average: |
1464.4 |
-18.2 |
0.205 |
17 |
10 |
0 |
0.300 |
| 5 |
9 |
|
H |
154 |
38 |
7010 |
◊ |
E |
x,y,z |
1_555 |
163 |
36 |
6863 |
1463.6 |
-17.1 |
0.214 |
17 |
13 |
0 |
1.000 |
| 6 |
10 |
|
H |
139 |
34 |
7010 |
◊ |
G |
x,y,z |
1_555 |
151 |
38 |
7131 |
1388.3 |
-18.0 |
0.147 |
15 |
11 |
0 |
0.237 |
11 |
|
L |
134 |
33 |
6796 |
◊ |
K |
x,y,z |
1_555 |
152 |
38 |
7076 |
1363.8 |
-18.6 |
0.222 |
13 |
13 |
0 |
0.237 |
12 |
|
D |
131 |
33 |
6893 |
◊ |
C |
x,y,z |
1_555 |
141 |
38 |
7659 |
1361.1 |
-19.7 |
0.088 |
16 |
15 |
0 |
0.237 |
| Average: |
1371.1 |
-18.7 |
0.153 |
15 |
13 |
0 |
0.237 |
| 7 |
13 |
|
H |
57 |
19 |
7010 |
◊ |
F |
x,y,z |
1_555 |
54 |
22 |
7087 |
507.9 |
-11.3 |
0.096 |
2 |
3 |
0 |
0.395 |
| 8 |
14 |
|
D |
56 |
20 |
6893 |
◊ |
B |
x,y,z |
1_555 |
54 |
18 |
6993 |
491.5 |
-12.0 |
0.082 |
2 |
1 |
0 |
0.268 |
15 |
|
L |
55 |
18 |
6796 |
◊ |
J |
x,y,z |
1_555 |
50 |
18 |
7221 |
449.7 |
-11.0 |
0.111 |
2 |
4 |
0 |
0.268 |
| Average: |
470.6 |
-11.5 |
0.096 |
2 |
3 |
0 |
0.268 |
| 9 |
16 |
|
H |
46 |
14 |
7010 |
◊ |
G |
x,-y+1,-z |
4_565 |
46 |
10 |
7131 |
449.1 |
3.1 |
0.895 |
2 |
3 |
0 |
0.000 |
| 10 |
17 |
|
D |
55 |
16 |
6893 |
◊ |
D |
-x,y,-z |
3_555 |
55 |
16 |
6893 |
433.0 |
4.3 |
0.917 |
8 |
6 |
0 |
0.000 |
| 11 |
18 |
|
L |
52 |
13 |
6796 |
◊ |
K |
x,-y+1,-z |
4_565 |
43 |
8 |
7076 |
428.9 |
1.8 |
0.862 |
6 |
2 |
0 |
0.005 |
| 12 |
19 |
|
I |
43 |
17 |
7070 |
◊ |
A |
x,y,z |
1_555 |
40 |
16 |
6981 |
403.1 |
4.3 |
0.940 |
9 |
7 |
0 |
0.008 |
| 13 |
20 |
|
B |
39 |
11 |
6993 |
◊ |
E |
x,y,z |
1_555 |
40 |
10 |
6863 |
371.3 |
-3.3 |
0.637 |
3 |
4 |
0 |
0.015 |
| 14 |
21 |
|
J |
42 |
13 |
7221 |
◊ |
F |
x,y,z |
1_555 |
36 |
11 |
7087 |
368.0 |
4.0 |
0.960 |
2 |
7 |
0 |
0.000 |
| 15 |
22 |
|
F |
36 |
9 |
7087 |
◊ |
B |
x,y,z |
1_555 |
42 |
12 |
6993 |
351.4 |
1.7 |
0.932 |
2 |
3 |
0 |
0.000 |
| 16 |
23 |
|
J |
39 |
11 |
7221 |
◊ |
B |
x,y,z |
1_555 |
41 |
11 |
6993 |
330.4 |
1.0 |
0.931 |
2 |
2 |
0 |
0.000 |
| 17 |
24 |
|
A |
32 |
10 |
6981 |
◊ |
A |
-x,-y,z |
2_555 |
32 |
10 |
6981 |
325.3 |
2.2 |
0.850 |
4 |
4 |
0 |
0.000 |
| 18 |
25 |
|
C |
31 |
13 |
7659 |
◊ |
A |
x,y,z |
1_555 |
36 |
11 |
6981 |
298.9 |
-7.0 |
0.081 |
1 |
0 |
0 |
0.062 |
26 |
|
K |
32 |
13 |
7076 |
◊ |
I |
x,y,z |
1_555 |
33 |
12 |
7070 |
295.9 |
-7.1 |
0.102 |
1 |
0 |
0 |
0.062 |
| Average: |
297.4 |
-7.1 |
0.092 |
1 |
0 |
0 |
0.062 |
| 19 |
27 |
|
B |
30 |
10 |
6993 |
◊ |
I |
x,y,z |
1_555 |
33 |
11 |
7070 |
295.4 |
-2.6 |
0.655 |
5 |
4 |
0 |
0.119 |
28 |
|
J |
28 |
10 |
7221 |
◊ |
A |
x,y,z |
1_555 |
29 |
10 |
6981 |
263.0 |
-1.0 |
0.746 |
5 |
5 |
0 |
0.119 |
| Average: |
279.2 |
-1.8 |
0.701 |
5 |
5 |
0 |
0.119 |
| 20 |
29 |
|
G |
27 |
13 |
7131 |
◊ |
E |
x,y,z |
1_555 |
38 |
13 |
6863 |
288.8 |
-6.7 |
0.081 |
1 |
0 |
0 |
0.069 |
| 21 |
30 |
|
C |
30 |
9 |
7659 |
◊ |
K |
x-1/2,y-1/2,z+1/2 |
5_445 |
35 |
9 |
7076 |
288.7 |
3.9 |
0.924 |
6 |
8 |
0 |
0.000 |
| 22 |
31 |
|
C |
30 |
8 |
7659 |
◊ |
E |
x,y,z |
1_555 |
25 |
11 |
6863 |
264.1 |
0.6 |
0.723 |
6 |
4 |
0 |
0.007 |
| 23 |
32 |
|
H |
28 |
8 |
7010 |
◊ |
E |
-x,y,-z |
3_555 |
34 |
10 |
6863 |
242.5 |
1.0 |
0.791 |
1 |
1 |
0 |
0.000 |
| 24 |
33 |
|
K |
33 |
10 |
7076 |
◊ |
K |
x,-y+1,-z |
4_565 |
33 |
10 |
7076 |
224.7 |
4.3 |
0.965 |
4 |
4 |
0 |
0.000 |
| 25 |
34 |
|
I |
22 |
6 |
7070 |
◊ |
I |
-x+1,-y+1,z |
2_665 |
22 |
6 |
7070 |
218.2 |
1.3 |
0.791 |
2 |
2 |
0 |
0.000 |
| 26 |
35 |
|
G |
30 |
11 |
7131 |
◊ |
G |
x,-y+1,-z |
4_565 |
30 |
11 |
7131 |
214.1 |
4.3 |
0.943 |
4 |
4 |
0 |
0.000 |
| 27 |
36 |
|
C |
20 |
4 |
7659 |
◊ |
J |
x-1/2,y-1/2,z+1/2 |
5_445 |
23 |
7 |
7221 |
212.9 |
3.8 |
0.946 |
3 |
4 |
0 |
0.000 |
| 28 |
37 |
|
L |
20 |
7 |
6796 |
◊ |
L |
x,-y+1,-z |
4_565 |
20 |
7 |
6796 |
202.0 |
5.4 |
0.960 |
0 |
0 |
0 |
0.000 |
| 29 |
38 |
|
H |
22 |
9 |
7010 |
◊ |
H |
x,-y+1,-z |
4_565 |
22 |
9 |
7010 |
193.5 |
3.1 |
0.891 |
0 |
0 |
0 |
0.000 |
| 30 |
39 |
|
D |
25 |
5 |
6893 |
◊ |
G |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
21 |
5 |
7131 |
192.9 |
1.4 |
0.811 |
0 |
0 |
0 |
0.000 |
| 31 |
40 |
|
K |
16 |
6 |
7076 |
◊ |
G |
x,-y+1,-z |
4_565 |
17 |
7 |
7131 |
144.4 |
-0.7 |
0.665 |
1 |
1 |
0 |
0.006 |
| 32 |
41 |
|
I |
13 |
3 |
7070 |
◊ |
A |
-x+1,-y+1,z |
2_665 |
18 |
5 |
6981 |
117.4 |
0.7 |
0.742 |
1 |
2 |
0 |
0.000 |
| 33 |
42 |
|
[MPD]A:927 |
6 |
1 |
277 |
f |
A |
x,y,z |
1_555 |
23 |
4 |
6981 |
115.0 |
-6.9 |
0.752 |
3 |
0 |
0 |
0.098 |
| 34 |
43 |
|
C |
17 |
5 |
7659 |
◊ |
G |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
12 |
4 |
7131 |
111.3 |
2.2 |
0.809 |
2 |
3 |
0 |
0.000 |
| 35 |
44 |
|
[MPD]A:927 |
7 |
1 |
277 |
◊ |
J |
x,y,z |
1_555 |
19 |
5 |
7221 |
103.9 |
-6.6 |
0.774 |
0 |
0 |
0 |
0.079 |
| 36 |
45 |
|
[MPD]A:928 |
7 |
1 |
277 |
f |
A |
x,y,z |
1_555 |
16 |
4 |
6981 |
102.3 |
-6.5 |
0.774 |
2 |
0 |
0 |
0.088 |
| 37 |
46 |
|
[MPD]K:931 |
7 |
1 |
278 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
7221 |
98.0 |
-6.5 |
0.684 |
0 |
0 |
0 |
0.101 |
| 38 |
47 |
|
[MPD]G:932 |
7 |
1 |
279 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
7131 |
92.7 |
-4.3 |
0.895 |
3 |
0 |
0 |
0.100 |
| 39 |
48 |
|
[SR]K:293 |
1 |
1 |
206 |
◊ |
G |
x,-y+1,-z |
4_565 |
12 |
4 |
7131 |
92.4 |
-23.2 |
0.000 |
0 |
0 |
0 |
0.178 |
49 |
|
[SR]K:293 |
1 |
1 |
206 |
◊ |
K |
x,y,z |
1_555 |
10 |
3 |
7076 |
76.9 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.178 |
| Average: |
84.6 |
-19.8 |
0.000 |
0 |
0 |
0 |
0.178 |
| 40 |
50 |
|
[MPD]I:930 |
5 |
1 |
280 |
◊ |
I |
x,y,z |
1_555 |
14 |
4 |
7070 |
87.0 |
-5.4 |
0.774 |
0 |
0 |
0 |
0.057 |
| 41 |
51 |
|
[MPD]K:931 |
5 |
1 |
278 |
◊ |
K |
x,y,z |
1_555 |
13 |
4 |
7076 |
86.6 |
-6.0 |
0.625 |
0 |
0 |
0 |
0.093 |
| 42 |
52 |
|
[MPD]K:929 |
7 |
1 |
279 |
f |
L |
x,-y+1,-z |
4_565 |
12 |
3 |
6796 |
85.4 |
-4.6 |
0.779 |
1 |
0 |
0 |
0.055 |
| 43 |
53 |
|
[SR]F:297 |
1 |
1 |
206 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
7087 |
84.8 |
-19.3 |
0.000 |
0 |
0 |
0 |
0.605 |
54 |
|
[SR]J:292 |
1 |
1 |
206 |
f |
J |
x,y,z |
1_555 |
10 |
4 |
7221 |
78.8 |
-17.2 |
0.000 |
0 |
0 |
0 |
0.605 |
55 |
|
[SR]B:294 |
1 |
1 |
206 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
6993 |
73.1 |
-16.1 |
0.000 |
0 |
0 |
0 |
0.605 |
| Average: |
78.9 |
-17.5 |
0.000 |
0 |
0 |
0 |
0.605 |
| 44 |
56 |
|
[SR]D:288 |
1 |
1 |
206 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
6893 |
84.0 |
-19.5 |
0.000 |
0 |
0 |
0 |
0.401 |
| 45 |
57 |
|
[MPD]K:929 |
5 |
1 |
279 |
◊ |
K |
x,y,z |
1_555 |
10 |
4 |
7076 |
82.4 |
-3.5 |
0.894 |
2 |
0 |
0 |
0.019 |
| 46 |
58 |
|
[MPD]F:926 |
5 |
1 |
275 |
f |
C |
x,y,z |
1_555 |
14 |
4 |
7659 |
80.2 |
-4.6 |
0.769 |
1 |
0 |
0 |
0.058 |
| 47 |
59 |
|
[SR]F:291 |
1 |
1 |
206 |
◊ |
J |
x,y,z |
1_555 |
12 |
5 |
7221 |
79.9 |
-18.6 |
0.000 |
0 |
0 |
0 |
0.461 |
60 |
|
[SR]F:291 |
1 |
1 |
206 |
◊ |
F |
x,y,z |
1_555 |
13 |
4 |
7087 |
71.0 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.461 |
| Average: |
75.5 |
-17.6 |
0.000 |
0 |
0 |
0 |
0.461 |
| 48 |
61 |
|
[SR]C:296 |
1 |
1 |
206 |
◊ |
C |
-x,y,-z |
3_555 |
7 |
2 |
7659 |
79.2 |
-17.0 |
0.000 |
0 |
0 |
0 |
0.234 |
62 |
|
[SR]C:295 |
1 |
1 |
206 |
◊ |
C |
-x,y,-z |
3_555 |
7 |
3 |
7659 |
71.6 |
-14.8 |
0.000 |
0 |
0 |
0 |
0.234 |
63 |
|
[SR]G:298 |
1 |
1 |
206 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
7131 |
56.9 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.234 |
64 |
|
[SR]G:298 |
1 |
1 |
206 |
◊ |
K |
x,-y+1,-z |
4_565 |
10 |
4 |
7076 |
56.9 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.234 |
65 |
|
[SR]G:300 |
1 |
1 |
206 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
7131 |
51.3 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.234 |
66 |
|
[SR]G:300 |
1 |
1 |
206 |
◊ |
K |
x,-y+1,-z |
4_565 |
6 |
2 |
7076 |
46.3 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.234 |
| Average: |
60.4 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.234 |
| 49 |
67 |
|
[MPD]I:930 |
4 |
1 |
280 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
6981 |
76.1 |
-5.1 |
0.723 |
0 |
0 |
0 |
0.061 |
| 50 |
68 |
|
[MPD]F:926 |
5 |
1 |
275 |
◊ |
F |
x,y,z |
1_555 |
9 |
5 |
7087 |
74.9 |
-4.2 |
0.779 |
0 |
0 |
0 |
0.011 |
| 51 |
69 |
|
D |
10 |
2 |
6893 |
◊ |
K |
x-1/2,y-1/2,z+1/2 |
5_445 |
8 |
3 |
7076 |
66.3 |
1.2 |
0.813 |
1 |
2 |
0 |
0.000 |
| 52 |
70 |
|
[SR]A:289 |
1 |
1 |
206 |
f |
I |
x,y,z |
1_555 |
14 |
4 |
7070 |
65.9 |
-16.6 |
0.000 |
0 |
0 |
0 |
0.362 |
71 |
|
[SR]A:290 |
1 |
1 |
206 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
6981 |
61.8 |
-14.9 |
0.000 |
0 |
0 |
0 |
0.362 |
| Average: |
63.9 |
-15.7 |
0.000 |
0 |
0 |
0 |
0.362 |
| 53 |
72 |
|
C |
6 |
3 |
7659 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
7087 |
61.5 |
1.4 |
0.829 |
2 |
0 |
0 |
0.000 |
| 54 |
73 |
|
[MPD]G:932 |
3 |
1 |
279 |
◊ |
F |
x,y,z |
1_555 |
11 |
3 |
7087 |
61.4 |
-3.3 |
0.833 |
1 |
0 |
0 |
0.058 |
| 55 |
74 |
|
[MPD]F:926 |
6 |
1 |
275 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
6993 |
60.5 |
-2.9 |
0.875 |
0 |
0 |
0 |
0.034 |
| 56 |
75 |
|
K |
9 |
3 |
7076 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
7087 |
60.0 |
1.7 |
0.876 |
0 |
0 |
0 |
0.000 |
| 57 |
76 |
|
[SR]G:299 |
1 |
1 |
206 |
◊ |
K |
x,-y+1,-z |
4_565 |
9 |
4 |
7076 |
58.5 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.056 |
| 58 |
77 |
|
[SR]C:296 |
1 |
1 |
206 |
f |
[SR]C:295 |
x,y,z |
1_555 |
1 |
1 |
206 |
55.1 |
-22.0 |
0.000 |
0 |
0 |
0 |
0.254 |
| 59 |
78 |
|
F |
7 |
3 |
7087 |
◊ |
E |
-x,-y+1,z |
2_565 |
3 |
1 |
6863 |
54.2 |
1.4 |
0.844 |
1 |
3 |
0 |
0.000 |
| 60 |
79 |
|
B |
7 |
2 |
6993 |
◊ |
A |
-x,-y,z |
2_555 |
5 |
2 |
6981 |
53.4 |
-0.0 |
0.685 |
0 |
0 |
0 |
0.000 |
| 61 |
80 |
|
[SR]G:299 |
1 |
1 |
206 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
7131 |
52.5 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.047 |
| 62 |
81 |
|
[SR]D:288 |
1 |
1 |
206 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
7659 |
51.1 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.084 |
| 63 |
82 |
|
[SR]A:289 |
1 |
1 |
206 |
◊ |
A |
x,y,z |
1_555 |
11 |
3 |
6981 |
47.4 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.214 |
83 |
|
[SR]A:290 |
1 |
1 |
206 |
◊ |
I |
x,y,z |
1_555 |
10 |
3 |
7070 |
46.7 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.214 |
| Average: |
47.1 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.214 |
| 64 |
84 |
|
[MPD]G:932 |
4 |
1 |
279 |
◊ |
K |
x,y,z |
1_555 |
6 |
2 |
7076 |
46.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.011 |
| 65 |
85 |
|
[MPD]K:929 |
3 |
1 |
279 |
◊ |
K |
x,-y+1,-z |
4_565 |
8 |
2 |
7076 |
46.0 |
-2.7 |
0.745 |
0 |
0 |
0 |
0.012 |
| 66 |
86 |
|
[SR]G:299 |
1 |
1 |
206 |
f |
[SR]G:298 |
x,y,z |
1_555 |
1 |
1 |
206 |
45.7 |
-18.3 |
0.000 |
0 |
0 |
0 |
0.199 |
| 67 |
87 |
|
D |
5 |
3 |
6893 |
◊ |
I |
-x+1,-y+1,z |
2_665 |
8 |
4 |
7070 |
45.3 |
-0.3 |
0.605 |
0 |
0 |
0 |
0.000 |
| 68 |
88 |
|
G |
8 |
4 |
7131 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
7221 |
44.5 |
1.8 |
0.873 |
1 |
1 |
0 |
0.000 |
| 69 |
89 |
|
[SR]C:296 |
1 |
1 |
206 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
7659 |
43.5 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.093 |
| 70 |
90 |
|
[MPD]I:930 |
4 |
1 |
280 |
f |
[SR]A:290 |
x,y,z |
1_555 |
1 |
1 |
206 |
41.8 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.103 |
| 71 |
91 |
|
L |
4 |
3 |
6796 |
◊ |
L |
-x+1,y,-z |
3_655 |
4 |
3 |
6796 |
41.7 |
1.6 |
0.896 |
2 |
2 |
0 |
0.000 |
| 72 |
92 |
|
[MPD]K:931 |
3 |
1 |
278 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
6796 |
41.6 |
-2.1 |
0.806 |
0 |
0 |
0 |
0.023 |
| 73 |
93 |
|
E |
6 |
2 |
6863 |
◊ |
E |
-x,-y+1,z |
2_565 |
6 |
2 |
6863 |
40.9 |
0.9 |
0.791 |
0 |
0 |
0 |
0.000 |
| 74 |
94 |
|
[MPD]F:926 |
4 |
1 |
275 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
6863 |
40.6 |
-1.1 |
0.919 |
3 |
0 |
0 |
0.007 |
| 75 |
95 |
|
[SR]G:300 |
1 |
1 |
206 |
f |
[SR]G:298 |
x,y,z |
1_555 |
1 |
1 |
206 |
40.3 |
-16.1 |
0.000 |
0 |
0 |
0 |
0.175 |
| 76 |
96 |
|
[SR]A:289 |
1 |
1 |
206 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
6993 |
38.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.152 |
97 |
|
[SR]A:290 |
1 |
1 |
206 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
7221 |
32.6 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.152 |
| Average: |
35.4 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.152 |
| 77 |
98 |
|
[MPD]A:928 |
4 |
1 |
277 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
7070 |
37.3 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.019 |
| 78 |
99 |
|
[MPD]K:929 |
2 |
1 |
279 |
f |
[SR]G:300 |
x,y,z |
1_555 |
1 |
1 |
206 |
36.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.085 |
| 79 |
100 |
|
E |
2 |
1 |
6863 |
◊ |
L |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
2 |
6796 |
33.2 |
-0.3 |
0.504 |
0 |
0 |
0 |
0.000 |
| 80 |
101 |
|
[SR]D:288 |
1 |
1 |
206 |
◊ |
D |
-x,y,-z |
3_555 |
5 |
1 |
6893 |
31.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.049 |
| 81 |
102 |
|
H |
4 |
1 |
7010 |
◊ |
K |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
1 |
1 |
7076 |
30.6 |
-0.7 |
0.241 |
0 |
0 |
0 |
0.000 |
| 82 |
103 |
|
B |
7 |
4 |
6993 |
◊ |
B |
-x,-y,z |
2_555 |
7 |
4 |
6993 |
28.7 |
0.3 |
0.781 |
0 |
0 |
0 |
0.000 |
| 83 |
104 |
|
E |
3 |
1 |
6863 |
◊ |
K |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
1 |
7076 |
28.4 |
0.5 |
0.791 |
1 |
1 |
0 |
0.000 |
| 84 |
105 |
|
E |
4 |
2 |
6863 |
◊ |
J |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
1 |
7221 |
27.6 |
0.5 |
0.587 |
0 |
0 |
0 |
0.000 |
| 85 |
106 |
|
C |
3 |
2 |
7659 |
◊ |
C |
-x,y,-z |
3_555 |
3 |
2 |
7659 |
26.5 |
1.5 |
0.903 |
0 |
0 |
0 |
0.000 |
| 86 |
107 |
|
[MPD]A:927 |
3 |
1 |
277 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
7070 |
24.9 |
-0.9 |
0.000 |
1 |
0 |
0 |
0.015 |
| 87 |
108 |
|
[SR]G:299 |
1 |
1 |
206 |
◊ |
G |
x,-y+1,-z |
4_565 |
5 |
2 |
7131 |
23.5 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.024 |
109 |
|
[SR]G:300 |
1 |
1 |
206 |
◊ |
K |
x,y,z |
1_555 |
3 |
2 |
7076 |
13.9 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.024 |
| Average: |
18.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| 88 |
110 |
|
D |
1 |
1 |
6893 |
◊ |
B |
-x,-y,z |
2_555 |
2 |
1 |
6993 |
23.1 |
0.0 |
0.556 |
0 |
0 |
0 |
0.000 |
| 89 |
111 |
|
D |
6 |
2 |
6893 |
◊ |
C |
-x,y,-z |
3_555 |
5 |
2 |
7659 |
19.8 |
0.3 |
0.714 |
0 |
0 |
0 |
0.000 |
| 90 |
112 |
|
[SR]A:290 |
1 |
1 |
206 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
6993 |
18.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.052 |
113 |
|
[SR]A:289 |
1 |
1 |
206 |
◊ |
J |
x,y,z |
1_555 |
8 |
1 |
7221 |
16.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.052 |
| Average: |
17.8 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.052 |
| 91 |
114 |
|
[MPD]G:932 |
2 |
1 |
279 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
7221 |
18.6 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.002 |
| 92 |
115 |
|
[MPD]A:928 |
4 |
1 |
277 |
◊ |
[SR]A:289 |
x,y,z |
1_555 |
1 |
1 |
206 |
18.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.042 |
| 93 |
116 |
|
D |
3 |
1 |
6893 |
◊ |
A |
-x,y,-z |
3_555 |
2 |
1 |
6981 |
16.2 |
1.0 |
0.874 |
0 |
0 |
0 |
0.000 |
| 94 |
117 |
|
C |
3 |
1 |
7659 |
◊ |
K |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
1 |
1 |
7076 |
16.1 |
0.4 |
0.787 |
0 |
0 |
0 |
0.000 |
| 95 |
118 |
|
E |
1 |
1 |
6863 |
◊ |
[MPD]K:931 |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
1 |
278 |
15.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 96 |
119 |
|
[SR]G:300 |
1 |
1 |
206 |
f |
[SR]G:299 |
x,y,z |
1_555 |
1 |
1 |
206 |
13.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.059 |
| 97 |
120 |
|
H |
3 |
2 |
7010 |
◊ |
J |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
2 |
7221 |
13.4 |
-0.1 |
0.621 |
0 |
0 |
0 |
0.000 |
| 98 |
121 |
|
H |
3 |
1 |
7010 |
◊ |
H |
-x,y,-z |
3_555 |
3 |
1 |
7010 |
13.3 |
-0.0 |
0.646 |
0 |
0 |
0 |
0.000 |
| 99 |
122 |
|
[MPD]G:932 |
2 |
1 |
279 |
◊ |
[SR]F:291 |
x,y,z |
1_555 |
1 |
1 |
206 |
12.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.012 |
| 100 |
123 |
|
C |
1 |
1 |
7659 |
◊ |
H |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
1 |
7010 |
9.7 |
0.6 |
0.823 |
0 |
0 |
0 |
0.000 |
| 101 |
124 |
|
[MPD]A:928 |
2 |
1 |
277 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
6893 |
9.2 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 102 |
125 |
|
[SR]F:291 |
1 |
1 |
206 |
◊ |
K |
x,y,z |
1_555 |
2 |
1 |
7076 |
8.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
126 |
|
[SR]F:291 |
1 |
1 |
206 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
7131 |
5.7 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.012 |
| Average: |
7.2 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.012 |
| 103 |
127 |
|
G |
1 |
1 |
7131 |
◊ |
I |
x-1/2,y-1/2,z+1/2 |
5_445 |
3 |
1 |
7070 |
7.3 |
0.3 |
0.771 |
0 |
0 |
0 |
0.000 |
| 104 |
128 |
|
[SR]D:288 |
1 |
1 |
206 |
◊ |
[SR]C:296 |
-x,y,-z |
3_555 |
1 |
1 |
206 |
7.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.021 |
| 105 |
129 |
|
[SR]G:300 |
1 |
1 |
206 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
7221 |
6.7 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.002 |
| 106 |
130 |
|
H |
1 |
1 |
7010 |
◊ |
E |
-x,-y+1,z |
2_565 |
1 |
1 |
6863 |
6.4 |
0.5 |
0.861 |
0 |
0 |
0 |
0.000 |
| 107 |
131 |
|
F |
1 |
1 |
7087 |
◊ |
I |
x-1/2,y-1/2,z+1/2 |
5_445 |
2 |
1 |
7070 |
6.3 |
0.3 |
0.800 |
0 |
0 |
0 |
0.000 |
| 108 |
132 |
|
L |
1 |
1 |
6796 |
◊ |
I |
-x+1,-y+1,z |
2_665 |
3 |
2 |
7070 |
5.8 |
0.2 |
0.770 |
0 |
0 |
0 |
0.000 |
| 109 |
133 |
|
H |
1 |
1 |
7010 |
◊ |
H |
-x,-y+1,z |
2_565 |
1 |
1 |
7010 |
5.7 |
0.4 |
0.847 |
0 |
0 |
0 |
0.000 |
| 110 |
134 |
|
L |
1 |
1 |
6796 |
◊ |
D |
-x+1,-y+1,z |
2_665 |
1 |
1 |
6893 |
5.3 |
0.3 |
0.811 |
0 |
0 |
0 |
0.000 |
| 111 |
135 |
|
C |
1 |
1 |
7659 |
◊ |
[SR]J:292 |
x-1/2,y-1/2,z+1/2 |
5_445 |
1 |
1 |
206 |
4.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 112 |
136 |
|
[MPD]A:927 |
1 |
1 |
277 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
6993 |
4.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.003 |
| 113 |
137 |
|
[SR]F:297 |
1 |
1 |
206 |
◊ |
J |
x-1/2,y-1/2,z+1/2 |
5_445 |
1 |
1 |
7221 |
3.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 114 |
138 |
|
[SR]B:294 |
1 |
1 |
206 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
7070 |
3.7 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.018 |
| 115 |
139 |
|
G |
1 |
1 |
7131 |
◊ |
E |
x,-y+1,-z |
4_565 |
1 |
1 |
6863 |
3.5 |
0.2 |
0.820 |
0 |
0 |
0 |
0.000 |
| 116 |
140 |
|
[SR]C:296 |
1 |
1 |
206 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
6893 |
3.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.005 |
| 117 |
141 |
|
[SR]K:293 |
1 |
1 |
206 |
f |
L |
x,y,z |
1_555 |
1 |
1 |
6796 |
2.6 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.006 |
| 118 |
142 |
|
[MPD]K:929 |
1 |
1 |
279 |
f |
[SR]G:298 |
x,y,z |
1_555 |
1 |
1 |
206 |
1.8 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.004 |
| 119 |
143 |
|
[MPD]K:929 |
1 |
1 |
279 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
7221 |
1.6 |
-0.0 |
0.903 |
0 |
0 |
0 |
0.000 |
| 120 |
144 |
|
F |
1 |
1 |
7087 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
7070 |
0.8 |
0.0 |
0.691 |
0 |
0 |
0 |
0.000 |
| 121 |
145 |
|
[MPD]K:929 |
1 |
1 |
279 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
7131 |
0.5 |
-0.0 |
0.854 |
0 |
0 |
0 |
0.000 |
| 122 |
146 |
|
[MPD]I:930 |
1 |
1 |
280 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
7221 |
0.1 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
|