| ## |
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 |
|
O |
327 |
87 |
14473 |
◊ |
N |
x,y,z |
1_555 |
371 |
100 |
20879 |
3440.9 |
-60.5 |
0.405 |
23 |
6 |
0 |
0.239 |
2 |
|
B |
329 |
88 |
14460 |
◊ |
A |
x,y,z |
1_555 |
375 |
100 |
20856 |
3424.2 |
-60.2 |
0.423 |
23 |
6 |
0 |
0.239 |
| Average: |
3432.5 |
-60.4 |
0.414 |
23 |
6 |
0 |
0.239 |
| 2 |
3 |
|
P |
272 |
65 |
15133 |
◊ |
N |
x,y,z |
1_555 |
286 |
75 |
20879 |
2620.0 |
-53.9 |
0.397 |
17 |
8 |
0 |
0.196 |
4 |
|
C |
269 |
65 |
15110 |
◊ |
A |
x,y,z |
1_555 |
279 |
75 |
20856 |
2616.4 |
-52.9 |
0.387 |
14 |
8 |
0 |
0.196 |
| Average: |
2618.2 |
-53.4 |
0.392 |
16 |
8 |
0 |
0.196 |
| 3 |
5 |
|
Y |
163 |
36 |
4862 |
◊ |
N |
x,y,z |
1_555 |
192 |
54 |
20879 |
1726.2 |
-31.9 |
0.557 |
13 |
1 |
0 |
0.135 |
6 |
|
L |
162 |
36 |
4849 |
◊ |
A |
x,y,z |
1_555 |
194 |
55 |
20856 |
1725.0 |
-31.5 |
0.563 |
12 |
1 |
0 |
0.135 |
| Average: |
1725.6 |
-31.7 |
0.560 |
13 |
1 |
0 |
0.135 |
| 4 |
7 |
|
T |
171 |
45 |
7601 |
◊ |
P |
x,y,z |
1_555 |
186 |
48 |
15133 |
1654.5 |
-23.6 |
0.737 |
17 |
0 |
0 |
1.000 |
8 |
|
G |
169 |
45 |
7594 |
◊ |
C |
x,y,z |
1_555 |
182 |
47 |
15110 |
1644.9 |
-23.4 |
0.727 |
17 |
0 |
0 |
1.000 |
| Average: |
1649.7 |
-23.5 |
0.732 |
17 |
0 |
0 |
1.000 |
| 5 |
9 |
|
I |
164 |
37 |
7315 |
◊ |
B |
x,y,z |
1_555 |
174 |
48 |
14460 |
1585.6 |
-26.3 |
0.481 |
18 |
4 |
0 |
1.000 |
10 |
|
V |
162 |
37 |
7323 |
◊ |
O |
x,y,z |
1_555 |
174 |
49 |
14473 |
1581.8 |
-27.2 |
0.462 |
18 |
4 |
0 |
1.000 |
| Average: |
1583.7 |
-26.7 |
0.472 |
18 |
4 |
0 |
1.000 |
| 6 |
11 |
|
X |
144 |
32 |
5058 |
◊ |
Q |
x,y,z |
1_555 |
157 |
38 |
12634 |
1476.3 |
-29.9 |
0.282 |
9 |
1 |
0 |
1.000 |
12 |
|
K |
144 |
33 |
5057 |
◊ |
D |
x,y,z |
1_555 |
159 |
39 |
12620 |
1474.0 |
-29.9 |
0.290 |
9 |
1 |
0 |
1.000 |
| Average: |
1475.1 |
-29.9 |
0.286 |
9 |
1 |
0 |
1.000 |
| 7 |
13 |
|
Q |
134 |
34 |
12634 |
◊ |
N |
x,y,z |
1_555 |
140 |
47 |
20879 |
1354.3 |
-17.8 |
0.599 |
12 |
3 |
0 |
0.097 |
14 |
|
D |
135 |
34 |
12620 |
◊ |
A |
x,y,z |
1_555 |
137 |
46 |
20856 |
1348.8 |
-17.8 |
0.598 |
12 |
4 |
0 |
0.097 |
| Average: |
1351.5 |
-17.8 |
0.599 |
12 |
4 |
0 |
0.097 |
| 8 |
15 |
|
W |
138 |
33 |
5448 |
◊ |
P |
x,y,z |
1_555 |
133 |
36 |
15133 |
1340.7 |
-25.1 |
0.606 |
13 |
4 |
0 |
0.503 |
16 |
|
J |
137 |
33 |
5444 |
◊ |
C |
x,y,z |
1_555 |
133 |
36 |
15110 |
1339.2 |
-25.0 |
0.603 |
13 |
4 |
0 |
0.503 |
| Average: |
1340.0 |
-25.1 |
0.605 |
13 |
4 |
0 |
0.503 |
| 9 |
17 |
|
E |
138 |
36 |
6915 |
◊ |
D |
x,y,z |
1_555 |
140 |
33 |
12620 |
1273.6 |
-8.8 |
0.631 |
20 |
6 |
0 |
0.079 |
18 |
|
R |
137 |
36 |
6910 |
◊ |
Q |
x,y,z |
1_555 |
138 |
33 |
12634 |
1272.7 |
-9.7 |
0.595 |
20 |
6 |
0 |
0.079 |
| Average: |
1273.1 |
-9.2 |
0.613 |
20 |
6 |
0 |
0.079 |
| 10 |
19 |
|
F |
133 |
39 |
7457 |
◊ |
A |
x,y,z |
1_555 |
126 |
29 |
20856 |
1258.8 |
-16.3 |
0.490 |
15 |
0 |
0 |
0.094 |
20 |
|
S |
132 |
39 |
7455 |
◊ |
N |
x,y,z |
1_555 |
127 |
29 |
20879 |
1258.2 |
-16.1 |
0.493 |
16 |
0 |
0 |
0.094 |
| Average: |
1258.5 |
-16.2 |
0.491 |
16 |
0 |
0 |
0.094 |
| 11 |
21 |
|
M |
97 |
21 |
4453 |
◊ |
A |
x,y,z |
1_555 |
117 |
34 |
20856 |
1019.3 |
-17.5 |
0.659 |
15 |
3 |
0 |
0.101 |
22 |
|
Z |
96 |
21 |
4452 |
◊ |
N |
x,y,z |
1_555 |
119 |
34 |
20879 |
1018.4 |
-17.4 |
0.677 |
15 |
3 |
0 |
0.101 |
| Average: |
1018.9 |
-17.5 |
0.668 |
15 |
3 |
0 |
0.101 |
| 12 |
23 |
|
H |
102 |
22 |
5763 |
◊ |
B |
x,y,z |
1_555 |
116 |
30 |
14460 |
1000.9 |
-3.6 |
0.551 |
19 |
2 |
0 |
0.033 |
24 |
|
U |
102 |
22 |
5766 |
◊ |
O |
x,y,z |
1_555 |
116 |
30 |
14473 |
998.6 |
-3.7 |
0.550 |
19 |
2 |
0 |
0.033 |
| Average: |
999.8 |
-3.6 |
0.550 |
19 |
2 |
0 |
0.033 |
| 13 |
25 |
|
F |
95 |
25 |
7457 |
◊ |
C |
x,y,z |
1_555 |
109 |
33 |
15110 |
937.4 |
-9.1 |
0.526 |
12 |
2 |
0 |
0.041 |
26 |
|
S |
95 |
25 |
7455 |
◊ |
P |
x,y,z |
1_555 |
110 |
33 |
15133 |
935.5 |
-8.9 |
0.532 |
12 |
2 |
0 |
0.041 |
| Average: |
936.5 |
-9.0 |
0.529 |
12 |
2 |
0 |
0.041 |
| 14 |
27 |
|
[HEA]N:515 |
60 |
1 |
1162 |
cf |
N |
x,y,z |
1_555 |
114 |
47 |
20879 |
892.1 |
-25.7 |
0.602 |
9 |
0 |
0 |
0.122 |
28 |
|
[HEA]A:515 |
60 |
1 |
1158 |
cf |
A |
x,y,z |
1_555 |
111 |
46 |
20856 |
891.1 |
-25.7 |
0.586 |
9 |
0 |
0 |
0.122 |
| Average: |
891.6 |
-25.7 |
0.594 |
9 |
0 |
0 |
0.122 |
| 15 |
29 |
|
Q |
87 |
23 |
12634 |
◊ |
O |
x,y,z |
1_555 |
97 |
27 |
14473 |
858.6 |
-11.1 |
0.537 |
11 |
3 |
0 |
0.055 |
30 |
|
D |
88 |
23 |
12620 |
◊ |
B |
x,y,z |
1_555 |
94 |
26 |
14460 |
852.5 |
-11.2 |
0.533 |
11 |
3 |
0 |
0.055 |
| Average: |
855.6 |
-11.2 |
0.535 |
11 |
3 |
0 |
0.055 |
| 16 |
31 |
|
T |
72 |
16 |
7601 |
◊ |
A |
x,y,z |
1_555 |
86 |
26 |
20856 |
812.3 |
-14.5 |
0.289 |
2 |
0 |
0 |
0.043 |
32 |
|
G |
73 |
16 |
7594 |
◊ |
N |
x,y,z |
1_555 |
86 |
26 |
20879 |
810.2 |
-14.4 |
0.291 |
2 |
0 |
0 |
0.043 |
| Average: |
811.3 |
-14.4 |
0.290 |
2 |
0 |
0 |
0.043 |
| 17 |
33 |
|
[HEA]N:516 |
60 |
1 |
1164 |
cf |
N |
x,y,z |
1_555 |
109 |
37 |
20879 |
810.1 |
-25.1 |
0.513 |
5 |
0 |
0 |
0.112 |
34 |
|
[HEA]A:516 |
60 |
1 |
1167 |
cf |
A |
x,y,z |
1_555 |
108 |
37 |
20856 |
809.3 |
-25.2 |
0.511 |
5 |
0 |
0 |
0.112 |
| Average: |
809.7 |
-25.2 |
0.512 |
5 |
0 |
0 |
0.112 |
| 18 |
35 |
|
Z |
76 |
21 |
4452 |
◊ |
Y |
x,y,z |
1_555 |
74 |
16 |
4862 |
719.2 |
-13.1 |
0.712 |
7 |
1 |
0 |
1.000 |
36 |
|
M |
77 |
21 |
4453 |
◊ |
L |
x,y,z |
1_555 |
76 |
17 |
4849 |
715.8 |
-13.0 |
0.725 |
7 |
1 |
0 |
1.000 |
| Average: |
717.5 |
-13.1 |
0.718 |
7 |
1 |
0 |
1.000 |
| 19 |
37 |
|
I |
54 |
15 |
7315 |
◊ |
E |
x,y,z |
1_555 |
67 |
18 |
6915 |
614.3 |
-3.8 |
0.635 |
11 |
7 |
0 |
0.024 |
38 |
|
V |
55 |
15 |
7323 |
◊ |
R |
x,y,z |
1_555 |
69 |
18 |
6910 |
607.8 |
-3.7 |
0.638 |
11 |
7 |
0 |
0.024 |
| Average: |
611.1 |
-3.7 |
0.637 |
11 |
7 |
0 |
0.024 |
| 20 |
39 |
|
U |
44 |
12 |
5766 |
◊ |
H |
x,y,z |
1_555 |
44 |
12 |
5763 |
401.3 |
-5.9 |
0.206 |
4 |
0 |
0 |
0.008 |
| 21 |
40 |
|
V |
49 |
12 |
7323 |
◊ |
Q |
x,y,z |
1_555 |
38 |
8 |
12634 |
385.5 |
-3.8 |
0.671 |
3 |
2 |
0 |
0.014 |
41 |
|
I |
46 |
12 |
7315 |
◊ |
D |
x,y,z |
1_555 |
39 |
8 |
12620 |
384.3 |
-3.8 |
0.652 |
3 |
2 |
0 |
0.014 |
| Average: |
384.9 |
-3.8 |
0.662 |
3 |
2 |
0 |
0.014 |
| 22 |
42 |
|
M |
30 |
10 |
4453 |
◊ |
D |
x,y,z |
1_555 |
35 |
13 |
12620 |
344.4 |
-6.9 |
0.381 |
0 |
0 |
0 |
0.030 |
43 |
|
Z |
30 |
10 |
4452 |
◊ |
Q |
x,y,z |
1_555 |
34 |
12 |
12634 |
343.2 |
-6.9 |
0.376 |
1 |
0 |
0 |
0.030 |
| Average: |
343.8 |
-6.9 |
0.379 |
1 |
0 |
0 |
0.030 |
| 23 |
44 |
|
G |
37 |
10 |
7594 |
◊ |
A |
x,y,z |
1_555 |
38 |
13 |
20856 |
339.5 |
-1.7 |
0.767 |
7 |
0 |
0 |
0.015 |
45 |
|
T |
39 |
10 |
7601 |
◊ |
N |
x,y,z |
1_555 |
37 |
13 |
20879 |
337.9 |
-1.7 |
0.781 |
7 |
0 |
0 |
0.015 |
| Average: |
338.7 |
-1.7 |
0.774 |
7 |
0 |
0 |
0.015 |
| 24 |
46 |
|
B |
40 |
13 |
14460 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
32 |
12 |
12620 |
338.6 |
-2.7 |
0.733 |
2 |
0 |
0 |
0.000 |
| 25 |
47 |
|
X |
27 |
9 |
5058 |
◊ |
N |
x,y,z |
1_555 |
36 |
12 |
20879 |
322.2 |
-7.8 |
0.203 |
1 |
0 |
0 |
0.033 |
48 |
|
K |
28 |
9 |
5057 |
◊ |
A |
x,y,z |
1_555 |
34 |
12 |
20856 |
321.8 |
-7.7 |
0.188 |
1 |
0 |
0 |
0.033 |
| Average: |
322.0 |
-7.7 |
0.196 |
1 |
0 |
0 |
0.033 |
| 26 |
49 |
|
U |
31 |
10 |
5766 |
◊ |
P |
x,y,z |
1_555 |
32 |
9 |
15133 |
308.2 |
-0.8 |
0.795 |
4 |
2 |
0 |
0.008 |
50 |
|
H |
31 |
10 |
5763 |
◊ |
C |
x,y,z |
1_555 |
32 |
9 |
15110 |
307.6 |
-0.8 |
0.797 |
4 |
2 |
0 |
0.008 |
| Average: |
307.9 |
-0.8 |
0.796 |
4 |
2 |
0 |
0.008 |
| 27 |
51 |
|
W |
24 |
12 |
5448 |
◊ |
N |
x,y,z |
1_555 |
24 |
9 |
20879 |
277.1 |
-4.1 |
0.488 |
1 |
2 |
0 |
0.015 |
52 |
|
J |
25 |
12 |
5444 |
◊ |
A |
x,y,z |
1_555 |
24 |
9 |
20856 |
276.0 |
-4.1 |
0.493 |
1 |
2 |
0 |
0.015 |
| Average: |
276.6 |
-4.1 |
0.491 |
1 |
2 |
0 |
0.015 |
| 28 |
53 |
|
R |
36 |
11 |
6910 |
◊ |
O |
x,y,z |
1_555 |
29 |
7 |
14473 |
272.9 |
-2.5 |
0.570 |
5 |
0 |
0 |
0.016 |
54 |
|
E |
37 |
11 |
6915 |
◊ |
B |
x,y,z |
1_555 |
31 |
7 |
14460 |
269.3 |
-2.5 |
0.586 |
5 |
0 |
0 |
0.016 |
| Average: |
271.1 |
-2.5 |
0.578 |
5 |
0 |
0 |
0.016 |
| 29 |
55 |
|
B |
22 |
5 |
14460 |
◊ |
M |
-x+1/2,-y+3,z-1/2 |
2_584 |
17 |
6 |
4453 |
202.5 |
-4.1 |
0.482 |
0 |
0 |
0 |
0.000 |
| 30 |
56 |
|
I |
18 |
5 |
7315 |
◊ |
V |
-x+1,y-1/2,-z+5/2 |
3_647 |
27 |
6 |
7323 |
196.6 |
-1.9 |
0.518 |
2 |
0 |
0 |
0.000 |
| 31 |
57 |
|
U |
23 |
6 |
5766 |
◊ |
T |
x,y,z |
1_555 |
21 |
5 |
7601 |
192.8 |
-2.8 |
0.405 |
1 |
2 |
0 |
0.007 |
58 |
|
H |
22 |
6 |
5763 |
◊ |
G |
x,y,z |
1_555 |
22 |
5 |
7594 |
192.7 |
-2.8 |
0.412 |
1 |
2 |
0 |
0.007 |
| Average: |
192.7 |
-2.8 |
0.409 |
1 |
2 |
0 |
0.007 |
| 32 |
59 |
|
X |
23 |
7 |
5058 |
◊ |
O |
x,y,z |
1_555 |
19 |
6 |
14473 |
179.4 |
-3.9 |
0.425 |
0 |
0 |
0 |
0.011 |
60 |
|
K |
23 |
7 |
5057 |
◊ |
B |
x,y,z |
1_555 |
17 |
6 |
14460 |
175.1 |
-3.8 |
0.390 |
0 |
0 |
0 |
0.011 |
| Average: |
177.2 |
-3.9 |
0.407 |
0 |
0 |
0 |
0.011 |
| 33 |
61 |
|
S |
21 |
7 |
7455 |
◊ |
R |
x,y,z |
1_555 |
19 |
5 |
6910 |
152.8 |
0.3 |
0.596 |
1 |
1 |
0 |
0.001 |
62 |
|
F |
21 |
7 |
7457 |
◊ |
E |
x,y,z |
1_555 |
19 |
5 |
6915 |
152.6 |
0.3 |
0.596 |
1 |
1 |
0 |
0.001 |
| Average: |
152.7 |
0.3 |
0.596 |
1 |
1 |
0 |
0.001 |
| 34 |
63 |
|
J |
15 |
5 |
5444 |
◊ |
F |
x,y,z |
1_555 |
15 |
5 |
7457 |
145.5 |
0.6 |
0.773 |
3 |
0 |
0 |
0.002 |
64 |
|
W |
14 |
5 |
5448 |
◊ |
S |
x,y,z |
1_555 |
15 |
5 |
7455 |
143.9 |
0.6 |
0.778 |
3 |
0 |
0 |
0.002 |
| Average: |
144.7 |
0.6 |
0.776 |
3 |
0 |
0 |
0.002 |
| 35 |
65 |
|
S |
17 |
5 |
7455 |
◊ |
Q |
x,y,z |
1_555 |
14 |
5 |
12634 |
138.6 |
-1.4 |
0.555 |
2 |
0 |
0 |
0.009 |
66 |
|
F |
17 |
5 |
7457 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
12620 |
136.7 |
-1.4 |
0.551 |
2 |
0 |
0 |
0.009 |
| Average: |
137.7 |
-1.4 |
0.553 |
2 |
0 |
0 |
0.009 |
| 36 |
67 |
|
U |
13 |
3 |
5766 |
◊ |
N |
x,y,z |
1_555 |
20 |
8 |
20879 |
136.1 |
0.2 |
0.790 |
0 |
0 |
0 |
0.000 |
68 |
|
H |
13 |
3 |
5763 |
◊ |
A |
x,y,z |
1_555 |
20 |
8 |
20856 |
135.0 |
0.1 |
0.779 |
0 |
0 |
0 |
0.000 |
| Average: |
135.6 |
0.2 |
0.784 |
0 |
0 |
0 |
0.000 |
| 37 |
69 |
|
[HEA]A:516 |
7 |
1 |
1167 |
◊ |
B |
x,y,z |
1_555 |
15 |
7 |
14460 |
134.5 |
-0.4 |
0.513 |
0 |
0 |
0 |
0.001 |
70 |
|
[HEA]N:516 |
8 |
1 |
1164 |
◊ |
O |
x,y,z |
1_555 |
15 |
7 |
14473 |
134.2 |
-0.4 |
0.510 |
0 |
0 |
0 |
0.001 |
| Average: |
134.4 |
-0.4 |
0.511 |
0 |
0 |
0 |
0.001 |
| 38 |
71 |
|
S |
12 |
4 |
7455 |
◊ |
F |
x,y,z |
1_555 |
12 |
4 |
7457 |
116.5 |
0.1 |
0.722 |
0 |
2 |
0 |
0.000 |
| 39 |
72 |
|
L |
9 |
2 |
4849 |
◊ |
J |
x,y,z |
1_555 |
16 |
4 |
5444 |
99.9 |
-1.3 |
0.715 |
1 |
0 |
0 |
0.006 |
73 |
|
Y |
9 |
2 |
4862 |
◊ |
W |
x,y,z |
1_555 |
16 |
4 |
5448 |
99.3 |
-1.3 |
0.722 |
1 |
0 |
0 |
0.006 |
| Average: |
99.6 |
-1.3 |
0.718 |
1 |
0 |
0 |
0.006 |
| 40 |
74 |
|
I |
10 |
2 |
7315 |
◊ |
R |
-x+1,y-1/2,-z+5/2 |
3_647 |
14 |
4 |
6910 |
92.4 |
-0.8 |
0.569 |
1 |
0 |
0 |
0.000 |
| 41 |
75 |
|
I |
7 |
3 |
7315 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
20856 |
88.4 |
-2.2 |
0.215 |
0 |
0 |
0 |
0.006 |
76 |
|
V |
7 |
3 |
7323 |
◊ |
N |
x,y,z |
1_555 |
7 |
2 |
20879 |
87.8 |
-2.2 |
0.225 |
0 |
0 |
0 |
0.006 |
| Average: |
88.1 |
-2.2 |
0.220 |
0 |
0 |
0 |
0.006 |
| 42 |
77 |
|
L |
12 |
4 |
4849 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
15110 |
88.0 |
-0.9 |
0.341 |
0 |
0 |
0 |
0.003 |
78 |
|
Y |
12 |
4 |
4862 |
◊ |
P |
x,y,z |
1_555 |
7 |
2 |
15133 |
87.8 |
-0.9 |
0.343 |
0 |
0 |
0 |
0.003 |
| Average: |
87.9 |
-0.9 |
0.342 |
0 |
0 |
0 |
0.003 |
| 43 |
79 |
|
O |
10 |
4 |
14473 |
◊ |
S |
-x+3/2,-y+3,z-1/2 |
2_684 |
15 |
3 |
7455 |
85.4 |
-1.5 |
0.458 |
0 |
0 |
0 |
0.000 |
| 44 |
80 |
|
E |
10 |
3 |
6915 |
◊ |
V |
-x+1,y-1/2,-z+5/2 |
3_647 |
8 |
5 |
7323 |
81.4 |
-0.2 |
0.570 |
1 |
0 |
0 |
0.000 |
| 45 |
81 |
|
K |
8 |
2 |
5057 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
9 |
5 |
7457 |
80.4 |
0.7 |
0.847 |
0 |
0 |
0 |
0.000 |
| 46 |
82 |
|
I |
9 |
3 |
7315 |
◊ |
L |
-x+1/2,-y+3,z-1/2 |
2_584 |
10 |
5 |
4849 |
76.8 |
1.4 |
0.877 |
1 |
2 |
0 |
0.000 |
| 47 |
83 |
|
D |
8 |
4 |
12620 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
9 |
3 |
7457 |
74.2 |
0.5 |
0.752 |
0 |
1 |
0 |
0.000 |
| 48 |
84 |
|
I |
8 |
2 |
7315 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
6 |
2 |
12620 |
66.0 |
0.3 |
0.777 |
1 |
1 |
0 |
0.000 |
| 49 |
85 |
|
[NA]A:519 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
20856 |
63.7 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.051 |
86 |
|
[NA]N:519 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
6 |
6 |
20879 |
63.6 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.051 |
| Average: |
63.6 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.051 |
| 50 |
87 |
|
T |
5 |
2 |
7601 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
14460 |
61.7 |
-2.0 |
0.165 |
0 |
0 |
0 |
0.005 |
88 |
|
G |
5 |
2 |
7594 |
◊ |
O |
x,y,z |
1_555 |
4 |
2 |
14473 |
60.5 |
-1.9 |
0.172 |
0 |
0 |
0 |
0.005 |
| Average: |
61.1 |
-2.0 |
0.169 |
0 |
0 |
0 |
0.005 |
| 51 |
89 |
|
X |
6 |
2 |
5058 |
◊ |
V |
x,y,z |
1_555 |
7 |
3 |
7323 |
56.9 |
-0.9 |
0.538 |
0 |
0 |
0 |
0.002 |
90 |
|
K |
6 |
2 |
5057 |
◊ |
I |
x,y,z |
1_555 |
7 |
3 |
7315 |
56.6 |
-0.9 |
0.532 |
0 |
0 |
0 |
0.002 |
| Average: |
56.7 |
-0.9 |
0.535 |
0 |
0 |
0 |
0.002 |
| 52 |
91 |
|
[CU]N:517 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
7 |
4 |
20879 |
52.1 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.041 |
92 |
|
[CU]A:517 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
20856 |
51.6 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.041 |
| Average: |
51.8 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.041 |
| 53 |
93 |
|
G |
5 |
1 |
7594 |
◊ |
S |
x,y,z |
1_555 |
9 |
3 |
7455 |
44.0 |
0.5 |
0.766 |
0 |
0 |
0 |
0.000 |
94 |
|
T |
5 |
1 |
7601 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
7457 |
42.6 |
0.5 |
0.766 |
0 |
0 |
0 |
0.000 |
| Average: |
43.3 |
0.5 |
0.766 |
0 |
0 |
0 |
0.000 |
| 54 |
95 |
|
[MG]N:518 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
7 |
5 |
20879 |
42.4 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.024 |
96 |
|
[MG]A:518 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
20856 |
42.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| Average: |
42.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| 55 |
97 |
|
[CU]O:229 |
1 |
1 |
125 |
f |
[CU]O:228 |
x,y,z |
1_555 |
1 |
1 |
125 |
39.4 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.032 |
| 56 |
98 |
|
T |
3 |
2 |
7601 |
◊ |
S |
x,y,z |
1_555 |
3 |
1 |
7455 |
39.2 |
0.7 |
0.869 |
0 |
0 |
0 |
0.000 |
99 |
|
G |
3 |
2 |
7594 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
7457 |
38.8 |
0.7 |
0.865 |
0 |
0 |
0 |
0.000 |
| Average: |
39.0 |
0.7 |
0.867 |
0 |
0 |
0 |
0.000 |
| 57 |
100 |
|
[CU]B:229 |
1 |
1 |
125 |
f |
[CU]B:228 |
x,y,z |
1_555 |
1 |
1 |
125 |
36.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.030 |
| 58 |
101 |
|
[MG]N:518 |
1 |
1 |
98 |
◊ |
O |
x,y,z |
1_555 |
4 |
3 |
14473 |
36.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.014 |
102 |
|
[MG]A:518 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
14460 |
35.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
36.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.014 |
| 59 |
103 |
|
X |
6 |
2 |
5058 |
◊ |
W |
-x+3/2,-y+3,z-1/2 |
2_684 |
5 |
1 |
5448 |
35.1 |
-0.6 |
0.665 |
0 |
0 |
0 |
0.000 |
| 60 |
104 |
|
S |
3 |
1 |
7455 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
6915 |
34.6 |
-0.8 |
0.231 |
0 |
0 |
0 |
0.002 |
105 |
|
F |
3 |
1 |
7457 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
6910 |
34.2 |
-0.9 |
0.219 |
0 |
0 |
0 |
0.002 |
| Average: |
34.4 |
-0.9 |
0.225 |
0 |
0 |
0 |
0.002 |
| 61 |
106 |
|
V |
5 |
1 |
7323 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
7 |
1 |
4862 |
34.1 |
-0.7 |
0.642 |
0 |
0 |
0 |
0.000 |
| 62 |
107 |
|
[HEA]N:516 |
3 |
1 |
1164 |
f |
[HEA]N:515 |
x,y,z |
1_555 |
4 |
1 |
1162 |
33.5 |
-1.8 |
0.458 |
0 |
0 |
0 |
0.007 |
108 |
|
[HEA]A:516 |
3 |
1 |
1167 |
f |
[HEA]A:515 |
x,y,z |
1_555 |
4 |
1 |
1158 |
32.3 |
-1.7 |
0.485 |
0 |
0 |
0 |
0.007 |
| Average: |
32.9 |
-1.7 |
0.471 |
0 |
0 |
0 |
0.007 |
| 63 |
109 |
|
B |
2 |
1 |
14460 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
6 |
2 |
7457 |
33.4 |
-0.3 |
0.364 |
0 |
0 |
0 |
0.000 |
| 64 |
110 |
|
B |
3 |
2 |
14460 |
◊ |
L |
-x+1/2,-y+3,z-1/2 |
2_584 |
3 |
1 |
4849 |
30.7 |
0.4 |
0.766 |
0 |
0 |
0 |
0.000 |
| 65 |
111 |
|
[HEA]A:516 |
13 |
1 |
1167 |
f |
[CU]A:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
26.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.013 |
112 |
|
[HEA]N:516 |
14 |
1 |
1164 |
f |
[CU]N:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
25.6 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.013 |
| Average: |
25.8 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.013 |
| 66 |
113 |
|
O |
2 |
1 |
14473 |
◊ |
P |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
15133 |
23.9 |
-0.1 |
0.504 |
0 |
0 |
0 |
0.000 |
| 67 |
114 |
|
O |
3 |
1 |
14473 |
◊ |
Z |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
4452 |
19.1 |
0.0 |
0.626 |
0 |
0 |
0 |
0.000 |
| 68 |
115 |
|
B |
3 |
1 |
14460 |
◊ |
A |
-x+1/2,-y+3,z-1/2 |
2_584 |
2 |
1 |
20856 |
18.2 |
0.1 |
0.665 |
0 |
0 |
0 |
0.000 |
| 69 |
116 |
|
X |
1 |
1 |
5058 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
4 |
1 |
4862 |
18.0 |
0.4 |
0.806 |
0 |
0 |
0 |
0.000 |
| 70 |
117 |
|
X |
3 |
1 |
5058 |
◊ |
P |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
15133 |
16.5 |
-0.2 |
0.419 |
0 |
0 |
0 |
0.000 |
| 71 |
118 |
|
K |
1 |
1 |
5057 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
12620 |
13.5 |
0.7 |
0.906 |
0 |
0 |
0 |
0.000 |
| 72 |
119 |
|
T |
3 |
2 |
7601 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
15110 |
12.3 |
-0.1 |
0.592 |
0 |
0 |
0 |
0.000 |
120 |
|
G |
3 |
2 |
7594 |
◊ |
P |
x,y,z |
1_555 |
2 |
2 |
15133 |
10.2 |
-0.1 |
0.610 |
0 |
0 |
0 |
0.000 |
| Average: |
11.2 |
-0.1 |
0.601 |
0 |
0 |
0 |
0.000 |
| 73 |
121 |
|
I |
3 |
1 |
7315 |
◊ |
M |
-x+1/2,-y+3,z-1/2 |
2_584 |
2 |
1 |
4453 |
9.8 |
0.4 |
0.830 |
0 |
0 |
0 |
0.000 |
| 74 |
122 |
|
[ZN]F:99 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
20856 |
8.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.016 |
123 |
|
[ZN]S:99 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
1 |
1 |
20879 |
8.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.016 |
| Average: |
8.8 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.016 |
| 75 |
124 |
|
[CU]B:229 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
20856 |
8.6 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.004 |
125 |
|
[CU]O:229 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
2 |
1 |
20879 |
7.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.004 |
| Average: |
8.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.004 |
| 76 |
126 |
|
Q |
5 |
1 |
12634 |
◊ |
S |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
7455 |
7.9 |
-0.0 |
0.673 |
0 |
0 |
0 |
0.000 |
| 77 |
127 |
|
C |
2 |
2 |
15110 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
14460 |
5.9 |
-0.0 |
0.692 |
0 |
0 |
0 |
0.000 |
128 |
|
P |
2 |
2 |
15133 |
◊ |
O |
x,y,z |
1_555 |
1 |
1 |
14473 |
5.1 |
-0.0 |
0.693 |
0 |
0 |
0 |
0.000 |
| Average: |
5.5 |
-0.0 |
0.692 |
0 |
0 |
0 |
0.000 |
| 78 |
129 |
|
K |
2 |
1 |
5057 |
◊ |
C |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
15110 |
4.2 |
0.2 |
0.832 |
0 |
0 |
0 |
0.000 |
| 79 |
130 |
|
L |
1 |
1 |
4849 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
12620 |
3.3 |
-0.0 |
0.640 |
0 |
0 |
0 |
0.000 |
| 80 |
131 |
|
K |
1 |
1 |
5057 |
◊ |
A |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
20856 |
2.2 |
0.0 |
0.639 |
0 |
0 |
0 |
0.000 |
| 81 |
132 |
|
E |
1 |
1 |
6915 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
15133 |
1.5 |
0.0 |
0.681 |
0 |
0 |
0 |
0.000 |
133 |
|
R |
1 |
1 |
6910 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
15110 |
1.5 |
0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
| Average: |
1.5 |
0.0 |
0.669 |
0 |
0 |
0 |
0.000 |
| 82 |
134 |
|
O |
1 |
1 |
14473 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
1 |
1 |
4862 |
0.4 |
-0.0 |
0.666 |
0 |
0 |
0 |
0.000 |
| 83 |
135 |
|
M |
1 |
1 |
4453 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
5057 |
0.2 |
-0.0 |
0.735 |
0 |
0 |
0 |
0.000 |
136 |
|
Z |
1 |
1 |
4452 |
◊ |
X |
x,y,z |
1_555 |
1 |
1 |
5058 |
0.2 |
-0.0 |
0.731 |
0 |
0 |
0 |
0.000 |
| Average: |
0.2 |
-0.0 |
0.733 |
0 |
0 |
0 |
0.000 |
|