| ## |
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 |
|
S |
57 |
11 |
2145 |
◊ |
G |
x,y,z |
1_555 |
76 |
21 |
4403 |
645.1 |
-7.9 |
0.192 |
6 |
7 |
0 |
0.647 |
2 |
|
Q |
60 |
11 |
2144 |
◊ |
E |
x,y,z |
1_555 |
70 |
18 |
4174 |
628.4 |
-8.2 |
0.185 |
5 |
4 |
0 |
0.647 |
3 |
|
U |
53 |
10 |
1937 |
◊ |
I |
x,y,z |
1_555 |
75 |
20 |
4301 |
602.6 |
-6.8 |
0.248 |
7 |
4 |
0 |
0.647 |
4 |
|
W |
53 |
10 |
1994 |
◊ |
K |
x,y,z |
1_555 |
73 |
19 |
4299 |
592.1 |
-7.9 |
0.201 |
6 |
2 |
0 |
0.647 |
5 |
|
M |
48 |
9 |
1727 |
◊ |
A |
x,y,z |
1_555 |
70 |
18 |
4372 |
575.7 |
-7.3 |
0.220 |
5 |
4 |
0 |
0.647 |
6 |
|
O |
38 |
8 |
1553 |
◊ |
C |
x,y,z |
1_555 |
50 |
14 |
4214 |
451.1 |
-7.8 |
0.217 |
2 |
0 |
0 |
0.647 |
| Average: |
582.5 |
-7.6 |
0.210 |
5 |
4 |
0 |
0.647 |
| 2 |
7 |
|
P |
42 |
8 |
1361 |
◊ |
D |
x,y,z |
1_555 |
68 |
19 |
4699 |
516.3 |
-5.2 |
0.375 |
6 |
2 |
0 |
1.000 |
8 |
|
R |
43 |
7 |
1269 |
◊ |
F |
x,y,z |
1_555 |
63 |
18 |
4433 |
512.0 |
-6.9 |
0.373 |
5 |
5 |
0 |
1.000 |
| Average: |
514.1 |
-6.1 |
0.374 |
6 |
4 |
0 |
1.000 |
| 3 |
9 |
|
X |
44 |
7 |
1393 |
◊ |
L |
x,y,z |
1_555 |
70 |
20 |
4518 |
514.3 |
-5.4 |
0.373 |
6 |
3 |
0 |
0.557 |
10 |
|
V |
40 |
7 |
1378 |
◊ |
J |
x,y,z |
1_555 |
64 |
16 |
4500 |
490.4 |
-5.6 |
0.361 |
6 |
5 |
0 |
0.557 |
| Average: |
502.3 |
-5.5 |
0.367 |
6 |
4 |
0 |
0.557 |
| 4 |
11 |
|
T |
33 |
5 |
1073 |
◊ |
H |
x,y,z |
1_555 |
57 |
17 |
4677 |
428.8 |
-3.4 |
0.399 |
7 |
6 |
0 |
0.495 |
| 5 |
12 |
|
K |
37 |
10 |
4299 |
◊ |
H |
x,y,z |
1_555 |
49 |
15 |
4677 |
413.2 |
-7.1 |
0.134 |
2 |
1 |
0 |
0.232 |
13 |
|
D |
51 |
14 |
4699 |
◊ |
C |
-x,y,-z-1 |
2_554 |
39 |
11 |
4214 |
411.3 |
-6.1 |
0.194 |
3 |
1 |
0 |
0.232 |
14 |
|
J |
45 |
13 |
4500 |
◊ |
I |
-x,y,-z-1 |
2_554 |
40 |
11 |
4301 |
403.5 |
-6.8 |
0.149 |
2 |
1 |
0 |
0.232 |
15 |
|
L |
41 |
13 |
4518 |
◊ |
G |
x,y,z |
1_555 |
35 |
10 |
4403 |
387.5 |
-7.1 |
0.108 |
3 |
1 |
0 |
0.232 |
16 |
|
F |
39 |
12 |
4433 |
◊ |
A |
x,y,z |
1_555 |
34 |
9 |
4372 |
329.0 |
-6.1 |
0.127 |
2 |
1 |
0 |
0.232 |
17 |
|
E |
29 |
9 |
4174 |
◊ |
B |
x,y,z |
1_555 |
37 |
11 |
4300 |
326.1 |
-5.3 |
0.161 |
1 |
1 |
0 |
0.232 |
| Average: |
378.4 |
-6.4 |
0.146 |
2 |
1 |
0 |
0.232 |
| 6 |
18 |
|
F |
42 |
10 |
4433 |
◊ |
E |
x,y,z |
1_555 |
44 |
12 |
4174 |
409.5 |
-3.9 |
0.366 |
3 |
5 |
1 |
0.438 |
19 |
|
D |
44 |
10 |
4699 |
◊ |
C |
x,y,z |
1_555 |
41 |
11 |
4214 |
398.7 |
-3.8 |
0.374 |
3 |
5 |
1 |
0.438 |
20 |
|
B |
45 |
10 |
4300 |
◊ |
A |
x,y,z |
1_555 |
42 |
10 |
4372 |
397.9 |
-3.6 |
0.338 |
4 |
3 |
1 |
0.438 |
21 |
|
L |
41 |
10 |
4518 |
◊ |
K |
x,y,z |
1_555 |
42 |
10 |
4299 |
381.1 |
-3.9 |
0.350 |
3 |
4 |
1 |
0.438 |
22 |
|
J |
41 |
9 |
4500 |
◊ |
I |
x,y,z |
1_555 |
43 |
11 |
4301 |
377.3 |
-3.8 |
0.375 |
3 |
4 |
1 |
0.438 |
23 |
|
H |
39 |
9 |
4677 |
◊ |
G |
x,y,z |
1_555 |
42 |
11 |
4403 |
372.9 |
-4.4 |
0.296 |
5 |
2 |
1 |
0.438 |
| Average: |
389.6 |
-3.9 |
0.350 |
4 |
4 |
1 |
0.438 |
| 7 |
24 |
|
N |
25 |
5 |
839 |
◊ |
B |
x,y,z |
1_555 |
36 |
12 |
4300 |
323.1 |
-6.5 |
0.325 |
1 |
0 |
0 |
0.487 |
| 8 |
25 |
|
O |
23 |
4 |
1553 |
◊ |
J |
x,y-1,z |
1_545 |
32 |
8 |
4500 |
234.1 |
0.5 |
0.743 |
3 |
1 |
0 |
0.021 |
26 |
|
D |
27 |
8 |
4699 |
◊ |
U |
x,y-1,z |
1_545 |
22 |
4 |
1937 |
220.7 |
1.9 |
0.753 |
6 |
2 |
0 |
0.021 |
27 |
|
B |
25 |
7 |
4300 |
◊ |
W |
x-1/2,y-1/2,z |
3_445 |
22 |
4 |
1994 |
199.0 |
1.7 |
0.711 |
6 |
1 |
0 |
0.021 |
28 |
|
M |
22 |
4 |
1727 |
◊ |
L |
x-1/2,y-1/2,z |
3_445 |
22 |
6 |
4518 |
173.3 |
1.1 |
0.717 |
5 |
0 |
0 |
0.021 |
| Average: |
206.8 |
1.3 |
0.731 |
5 |
1 |
0 |
0.021 |
| 9 |
29 |
|
F |
26 |
8 |
4433 |
◊ |
S |
x-1/2,y-1/2,z |
3_445 |
24 |
4 |
2145 |
221.4 |
1.9 |
0.709 |
4 |
1 |
0 |
0.005 |
30 |
|
Q |
22 |
4 |
2144 |
◊ |
H |
x-1/2,y-1/2,z |
3_445 |
26 |
7 |
4677 |
209.9 |
0.3 |
0.586 |
3 |
0 |
0 |
0.005 |
| Average: |
215.7 |
1.1 |
0.648 |
4 |
1 |
0 |
0.005 |
| 10 |
31 |
|
B |
12 |
6 |
4300 |
◊ |
L |
x,y-1,z |
1_545 |
17 |
7 |
4518 |
161.7 |
0.4 |
0.666 |
2 |
0 |
0 |
0.000 |
32 |
|
F |
15 |
6 |
4433 |
◊ |
H |
x-1/2,y+1/2,z |
3_455 |
17 |
7 |
4677 |
154.9 |
0.2 |
0.669 |
1 |
0 |
0 |
0.000 |
33 |
|
D |
14 |
6 |
4699 |
◊ |
J |
x-1/2,y-1/2,z |
3_445 |
16 |
7 |
4500 |
148.7 |
-0.2 |
0.604 |
1 |
0 |
0 |
0.000 |
| Average: |
155.1 |
0.1 |
0.647 |
1 |
0 |
0 |
0.000 |
| 11 |
34 |
|
F |
24 |
6 |
4433 |
◊ |
L |
x-1/2,y-1/2,z |
3_445 |
25 |
6 |
4518 |
160.5 |
-1.7 |
0.453 |
0 |
0 |
0 |
0.017 |
35 |
|
D |
25 |
6 |
4699 |
◊ |
J |
-x,y-1,-z-1 |
2_544 |
22 |
5 |
4500 |
157.9 |
-1.7 |
0.458 |
0 |
0 |
0 |
0.017 |
36 |
|
B |
15 |
4 |
4300 |
◊ |
H |
x-1/2,y-1/2,z |
3_445 |
9 |
3 |
4677 |
85.0 |
-0.4 |
0.531 |
0 |
0 |
0 |
0.017 |
| Average: |
134.5 |
-1.3 |
0.480 |
0 |
0 |
0 |
0.017 |
| 12 |
37 |
|
B |
15 |
7 |
4300 |
◊ |
X |
x,y-1,z |
1_545 |
18 |
5 |
1393 |
147.8 |
-1.7 |
0.351 |
0 |
0 |
0 |
0.000 |
38 |
|
D |
18 |
6 |
4699 |
◊ |
V |
x-1/2,y-1/2,z |
3_445 |
17 |
5 |
1378 |
135.6 |
-2.1 |
0.370 |
0 |
0 |
0 |
0.000 |
| Average: |
141.7 |
-1.9 |
0.360 |
0 |
0 |
0 |
0.000 |
| 13 |
39 |
|
O |
10 |
3 |
1553 |
◊ |
D |
-x,y,-z-1 |
2_554 |
15 |
4 |
4699 |
124.2 |
-1.5 |
0.444 |
0 |
0 |
0 |
0.035 |
40 |
|
W |
10 |
3 |
1994 |
◊ |
H |
x,y,z |
1_555 |
12 |
4 |
4677 |
102.1 |
-1.0 |
0.445 |
0 |
0 |
0 |
0.035 |
41 |
|
S |
8 |
3 |
2145 |
◊ |
L |
x,y,z |
1_555 |
12 |
3 |
4518 |
87.6 |
-0.9 |
0.441 |
0 |
0 |
0 |
0.035 |
42 |
|
M |
8 |
3 |
1727 |
◊ |
F |
x,y,z |
1_555 |
12 |
3 |
4433 |
84.0 |
-1.0 |
0.444 |
0 |
0 |
0 |
0.035 |
43 |
|
U |
12 |
3 |
1937 |
◊ |
J |
-x,y,-z-1 |
2_554 |
12 |
4 |
4500 |
81.0 |
-0.9 |
0.482 |
0 |
0 |
0 |
0.035 |
| Average: |
95.8 |
-1.1 |
0.451 |
0 |
0 |
0 |
0.035 |
| 14 |
44 |
|
P |
15 |
5 |
1361 |
◊ |
V |
x-1/2,y-1/2,z |
3_445 |
13 |
4 |
1378 |
122.2 |
0.7 |
0.676 |
1 |
0 |
0 |
0.000 |
| 15 |
45 |
|
F |
15 |
7 |
4433 |
◊ |
T |
x-1/2,y+1/2,z |
3_455 |
9 |
3 |
1073 |
118.5 |
-0.3 |
0.498 |
0 |
0 |
0 |
0.000 |
| 16 |
46 |
|
R |
16 |
4 |
1269 |
◊ |
T |
x-1/2,y+1/2,z |
3_455 |
9 |
3 |
1073 |
117.8 |
1.2 |
0.748 |
0 |
0 |
0 |
0.000 |
| 17 |
47 |
|
S |
12 |
2 |
2145 |
◊ |
F |
-x,y,-z |
2_555 |
17 |
7 |
4433 |
112.7 |
1.0 |
0.668 |
4 |
0 |
0 |
0.000 |
| 18 |
48 |
|
Q |
8 |
1 |
2144 |
◊ |
H |
-x,y,-z |
2_555 |
15 |
6 |
4677 |
100.5 |
1.2 |
0.732 |
4 |
0 |
0 |
0.000 |
| 19 |
49 |
|
N |
14 |
4 |
839 |
◊ |
L |
x,y-1,z |
1_545 |
9 |
4 |
4518 |
98.3 |
-1.9 |
0.482 |
0 |
0 |
0 |
0.000 |
| 20 |
50 |
|
[PO4]E:1401 |
5 |
1 |
188 |
f |
E |
x,y,z |
1_555 |
17 |
6 |
4174 |
96.5 |
-5.8 |
0.740 |
2 |
0 |
0 |
0.386 |
| 21 |
51 |
|
[PO4]L:1401 |
5 |
1 |
188 |
f |
L |
x,y,z |
1_555 |
14 |
6 |
4518 |
96.4 |
-5.8 |
0.788 |
4 |
0 |
0 |
0.471 |
| 22 |
52 |
|
[PO4]F:1401 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
13 |
6 |
4433 |
92.7 |
-6.1 |
0.721 |
4 |
0 |
0 |
0.443 |
| 23 |
53 |
|
[PO4]J:1401 |
5 |
1 |
188 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
4500 |
92.5 |
-5.4 |
0.846 |
4 |
0 |
0 |
0.443 |
| 24 |
54 |
|
[PO4]B:1401 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
20 |
6 |
4300 |
92.2 |
-6.0 |
0.738 |
3 |
0 |
0 |
0.513 |
| 25 |
55 |
|
[PO4]I:1401 |
5 |
1 |
188 |
f |
I |
x,y,z |
1_555 |
14 |
4 |
4301 |
91.9 |
-5.7 |
0.817 |
3 |
0 |
0 |
0.400 |
| 26 |
56 |
|
[PO4]H:1401 |
5 |
1 |
188 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
4677 |
90.8 |
-5.8 |
0.842 |
4 |
0 |
0 |
0.505 |
| 27 |
57 |
|
[PO4]C:1401 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
4214 |
89.2 |
-5.2 |
0.838 |
4 |
0 |
0 |
0.444 |
| 28 |
58 |
|
[PO4]K:1401 |
5 |
1 |
188 |
f |
K |
x,y,z |
1_555 |
14 |
5 |
4299 |
88.9 |
-4.9 |
0.845 |
4 |
0 |
0 |
0.377 |
| 29 |
59 |
|
R |
9 |
4 |
1269 |
◊ |
H |
x-1/2,y+1/2,z |
3_455 |
9 |
3 |
4677 |
88.8 |
-1.6 |
0.408 |
0 |
0 |
0 |
0.000 |
| 30 |
60 |
|
[PO4]A:1401 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
4372 |
88.2 |
-5.4 |
0.730 |
1 |
0 |
0 |
0.368 |
| 31 |
61 |
|
R |
7 |
2 |
1269 |
◊ |
S |
-x,y,-z |
2_555 |
12 |
3 |
2145 |
84.5 |
1.9 |
0.735 |
2 |
5 |
0 |
0.000 |
62 |
|
P |
3 |
2 |
1361 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
1727 |
49.6 |
2.0 |
0.875 |
1 |
1 |
0 |
0.000 |
| Average: |
67.0 |
1.9 |
0.805 |
2 |
3 |
0 |
0.000 |
| 32 |
63 |
|
[PO4]G:1401 |
5 |
1 |
189 |
f |
G |
x,y,z |
1_555 |
15 |
5 |
4403 |
83.8 |
-5.5 |
0.626 |
2 |
0 |
0 |
0.359 |
| 33 |
64 |
|
P |
11 |
4 |
1361 |
◊ |
J |
x-1/2,y-1/2,z |
3_445 |
7 |
3 |
4500 |
79.9 |
-1.6 |
0.360 |
0 |
0 |
0 |
0.000 |
| 34 |
65 |
|
D |
11 |
4 |
4699 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
4372 |
78.5 |
-1.5 |
0.203 |
0 |
0 |
0 |
0.000 |
66 |
|
G |
6 |
2 |
4403 |
◊ |
F |
-x,y,-z |
2_555 |
11 |
4 |
4433 |
78.2 |
-1.6 |
0.204 |
0 |
0 |
0 |
0.000 |
67 |
|
L |
11 |
4 |
4518 |
◊ |
I |
x,y,z |
1_555 |
5 |
1 |
4301 |
76.8 |
-1.5 |
0.171 |
0 |
0 |
0 |
0.000 |
68 |
|
C |
6 |
1 |
4214 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
4300 |
74.3 |
-1.4 |
0.242 |
0 |
0 |
0 |
0.000 |
| Average: |
76.9 |
-1.5 |
0.205 |
0 |
0 |
0 |
0.000 |
| 35 |
69 |
|
G |
8 |
3 |
4403 |
◊ |
F |
x,y,z |
1_555 |
12 |
4 |
4433 |
77.5 |
-1.2 |
0.323 |
0 |
0 |
0 |
0.000 |
70 |
|
K |
5 |
1 |
4299 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
4300 |
30.9 |
-0.8 |
0.346 |
0 |
0 |
0 |
0.000 |
71 |
|
J |
1 |
1 |
4500 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
4214 |
6.1 |
0.0 |
0.606 |
0 |
0 |
0 |
0.000 |
72 |
|
I |
1 |
1 |
4301 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
4699 |
2.9 |
0.0 |
0.562 |
0 |
0 |
0 |
0.000 |
| Average: |
29.3 |
-0.5 |
0.459 |
0 |
0 |
0 |
0.000 |
| 36 |
73 |
|
N |
12 |
3 |
839 |
◊ |
X |
x,y-1,z |
1_545 |
8 |
2 |
1393 |
77.1 |
-0.0 |
0.762 |
0 |
0 |
0 |
0.000 |
| 37 |
74 |
|
E |
9 |
3 |
4174 |
◊ |
S |
x-1/2,y-1/2,z |
3_445 |
10 |
3 |
2145 |
75.0 |
-0.5 |
0.435 |
1 |
0 |
0 |
0.006 |
75 |
|
Q |
9 |
2 |
2144 |
◊ |
G |
x-1/2,y-1/2,z |
3_445 |
9 |
3 |
4403 |
73.6 |
0.1 |
0.503 |
1 |
0 |
0 |
0.006 |
| Average: |
74.3 |
-0.2 |
0.469 |
1 |
0 |
0 |
0.006 |
| 38 |
76 |
|
E |
5 |
2 |
4174 |
◊ |
E |
-x,y,-z |
2_555 |
5 |
2 |
4174 |
73.3 |
-0.8 |
0.356 |
0 |
0 |
0 |
0.000 |
77 |
|
K |
4 |
2 |
4299 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
4214 |
69.5 |
-0.6 |
0.421 |
0 |
0 |
0 |
0.000 |
78 |
|
I |
4 |
2 |
4301 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
4372 |
67.5 |
-0.8 |
0.323 |
0 |
0 |
0 |
0.000 |
79 |
|
G |
4 |
2 |
4403 |
◊ |
G |
-x,y,-z |
2_555 |
4 |
2 |
4403 |
61.2 |
-0.6 |
0.396 |
0 |
0 |
0 |
0.000 |
| Average: |
67.9 |
-0.7 |
0.374 |
0 |
0 |
0 |
0.000 |
| 39 |
80 |
|
O |
10 |
3 |
1553 |
◊ |
I |
x,y-1,z |
1_545 |
10 |
3 |
4301 |
71.3 |
0.5 |
0.549 |
1 |
0 |
0 |
0.009 |
81 |
|
A |
7 |
3 |
4372 |
◊ |
W |
x-1/2,y-1/2,z |
3_445 |
9 |
2 |
1994 |
69.9 |
-0.5 |
0.410 |
1 |
0 |
0 |
0.009 |
82 |
|
M |
9 |
2 |
1727 |
◊ |
K |
x-1/2,y-1/2,z |
3_445 |
7 |
3 |
4299 |
68.3 |
-0.6 |
0.428 |
1 |
0 |
0 |
0.009 |
83 |
|
C |
6 |
2 |
4214 |
◊ |
U |
x,y-1,z |
1_545 |
7 |
2 |
1937 |
62.7 |
-0.3 |
0.464 |
1 |
0 |
0 |
0.009 |
| Average: |
68.1 |
-0.2 |
0.463 |
1 |
0 |
0 |
0.009 |
| 40 |
84 |
|
K |
5 |
1 |
4299 |
◊ |
J |
x,y,z |
1_555 |
11 |
4 |
4500 |
70.2 |
-1.4 |
0.204 |
0 |
0 |
0 |
0.000 |
85 |
|
H |
10 |
4 |
4677 |
◊ |
E |
-x,y,-z |
2_555 |
5 |
1 |
4174 |
67.1 |
-1.4 |
0.223 |
0 |
0 |
0 |
0.000 |
| Average: |
68.6 |
-1.4 |
0.213 |
0 |
0 |
0 |
0.000 |
| 41 |
86 |
|
R |
7 |
2 |
1269 |
◊ |
G |
x,y,z |
1_555 |
9 |
2 |
4403 |
60.7 |
-1.8 |
0.361 |
0 |
0 |
0 |
0.000 |
| 42 |
87 |
|
[NH2]Q:164 |
1 |
1 |
117 |
cf |
Q |
x,y,z |
1_555 |
7 |
4 |
2144 |
47.9 |
0.4 |
0.677 |
0 |
0 |
0 |
0.000 |
88 |
|
[NH2]S:164 |
1 |
1 |
117 |
cf |
S |
x,y,z |
1_555 |
8 |
4 |
2145 |
41.0 |
0.1 |
0.656 |
0 |
0 |
0 |
0.000 |
| Average: |
44.4 |
0.3 |
0.666 |
0 |
0 |
0 |
0.000 |
| 43 |
89 |
|
[NH2]M:164 |
1 |
1 |
117 |
cf |
M |
x,y,z |
1_555 |
7 |
2 |
1727 |
45.9 |
0.2 |
0.681 |
0 |
0 |
0 |
0.100 |
90 |
|
[NH2]U:164 |
1 |
1 |
117 |
cf |
U |
x,y,z |
1_555 |
4 |
1 |
1937 |
40.8 |
-0.0 |
0.591 |
0 |
0 |
0 |
0.100 |
91 |
|
[NH2]O:164 |
1 |
1 |
117 |
cf |
O |
x,y,z |
1_555 |
5 |
2 |
1553 |
39.4 |
-0.1 |
0.675 |
0 |
0 |
0 |
0.100 |
92 |
|
[NH2]W:164 |
1 |
1 |
117 |
cf |
W |
x,y,z |
1_555 |
4 |
1 |
1994 |
38.5 |
-0.1 |
0.594 |
0 |
0 |
0 |
0.100 |
| Average: |
41.1 |
0.0 |
0.635 |
0 |
0 |
0 |
0.100 |
| 44 |
93 |
|
[NH2]Q:164 |
1 |
1 |
117 |
◊ |
H |
x-1/2,y-1/2,z |
3_445 |
8 |
3 |
4677 |
43.8 |
0.8 |
0.845 |
0 |
0 |
0 |
0.000 |
94 |
|
F |
8 |
2 |
4433 |
◊ |
[NH2]S:164 |
x-1/2,y-1/2,z |
3_445 |
1 |
1 |
117 |
35.1 |
0.6 |
0.826 |
0 |
0 |
0 |
0.000 |
95 |
|
B |
9 |
2 |
4300 |
◊ |
[NH2]W:164 |
x-1/2,y-1/2,z |
3_445 |
1 |
1 |
117 |
29.8 |
0.3 |
0.773 |
0 |
0 |
0 |
0.000 |
96 |
|
D |
7 |
2 |
4699 |
◊ |
[NH2]U:164 |
x,y-1,z |
1_545 |
1 |
1 |
117 |
28.9 |
0.3 |
0.776 |
0 |
0 |
0 |
0.000 |
97 |
|
[NH2]M:164 |
1 |
1 |
117 |
◊ |
L |
x-1/2,y-1/2,z |
3_445 |
7 |
2 |
4518 |
27.1 |
0.1 |
0.723 |
0 |
0 |
0 |
0.000 |
98 |
|
[NH2]O:164 |
1 |
1 |
117 |
◊ |
J |
x,y-1,z |
1_545 |
8 |
2 |
4500 |
22.4 |
0.3 |
0.825 |
0 |
0 |
0 |
0.000 |
| Average: |
31.2 |
0.4 |
0.795 |
0 |
0 |
0 |
0.000 |
| 45 |
99 |
|
[NH2]O:164 |
1 |
1 |
117 |
◊ |
D |
-x,y,-z-1 |
2_554 |
5 |
3 |
4699 |
42.1 |
0.6 |
0.782 |
0 |
0 |
0 |
0.000 |
| 46 |
100 |
|
N |
4 |
1 |
839 |
◊ |
K |
x,y,z |
1_555 |
5 |
1 |
4299 |
41.5 |
-0.5 |
0.598 |
0 |
0 |
0 |
0.000 |
| 47 |
101 |
|
[NH2]W:164 |
1 |
1 |
117 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
4677 |
40.5 |
0.7 |
0.835 |
0 |
0 |
0 |
0.000 |
102 |
|
[NH2]U:164 |
1 |
1 |
117 |
◊ |
J |
-x,y,-z-1 |
2_554 |
6 |
3 |
4500 |
39.6 |
0.5 |
0.799 |
0 |
0 |
0 |
0.000 |
103 |
|
[NH2]S:164 |
1 |
1 |
117 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
4518 |
33.3 |
0.3 |
0.743 |
0 |
0 |
0 |
0.000 |
104 |
|
[NH2]M:164 |
1 |
1 |
117 |
◊ |
F |
x,y,z |
1_555 |
5 |
3 |
4433 |
29.8 |
0.6 |
0.854 |
0 |
0 |
0 |
0.000 |
| Average: |
35.8 |
0.5 |
0.807 |
0 |
0 |
0 |
0.000 |
| 48 |
105 |
|
M |
3 |
1 |
1727 |
◊ |
V |
x-1/2,y-1/2,z |
3_445 |
5 |
1 |
1378 |
38.5 |
0.5 |
0.689 |
0 |
0 |
0 |
0.000 |
106 |
|
O |
2 |
1 |
1553 |
◊ |
X |
x,y-1,z |
1_545 |
3 |
1 |
1393 |
36.6 |
1.5 |
0.810 |
0 |
0 |
0 |
0.000 |
| Average: |
37.6 |
1.0 |
0.749 |
0 |
0 |
0 |
0.000 |
| 49 |
107 |
|
X |
5 |
2 |
1393 |
◊ |
U |
x,y,z |
1_555 |
8 |
1 |
1937 |
38.2 |
0.6 |
0.662 |
0 |
0 |
0 |
0.000 |
108 |
|
V |
5 |
2 |
1378 |
◊ |
W |
x,y,z |
1_555 |
7 |
2 |
1994 |
31.7 |
0.7 |
0.676 |
0 |
0 |
0 |
0.000 |
| Average: |
34.9 |
0.7 |
0.669 |
0 |
0 |
0 |
0.000 |
| 50 |
109 |
|
T |
4 |
1 |
1073 |
◊ |
S |
-x+1/2,y-1/2,-z |
4_545 |
3 |
1 |
2145 |
30.4 |
1.2 |
0.722 |
0 |
0 |
0 |
0.000 |
| 51 |
110 |
|
P |
2 |
1 |
1361 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
4372 |
30.1 |
0.9 |
0.737 |
0 |
0 |
0 |
0.000 |
111 |
|
R |
3 |
1 |
1269 |
◊ |
G |
-x,y,-z |
2_555 |
2 |
2 |
4403 |
11.5 |
0.1 |
0.712 |
0 |
0 |
0 |
0.000 |
| Average: |
20.8 |
0.5 |
0.725 |
0 |
0 |
0 |
0.000 |
| 52 |
112 |
|
G |
3 |
1 |
4403 |
◊ |
E |
x,y,z |
1_555 |
2 |
2 |
4174 |
22.0 |
1.2 |
0.886 |
0 |
0 |
0 |
0.000 |
113 |
|
I |
2 |
1 |
4301 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
4214 |
21.1 |
1.5 |
0.956 |
0 |
0 |
0 |
0.000 |
114 |
|
K |
3 |
2 |
4299 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
4372 |
12.4 |
0.8 |
0.867 |
0 |
0 |
0 |
0.000 |
| Average: |
18.5 |
1.2 |
0.903 |
0 |
0 |
0 |
0.000 |
| 53 |
115 |
|
[PO4]I:1401 |
1 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
4372 |
5.8 |
-0.4 |
0.502 |
0 |
0 |
0 |
0.000 |
| 54 |
116 |
|
X |
1 |
1 |
1393 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
4301 |
4.1 |
0.2 |
0.748 |
0 |
0 |
0 |
0.000 |
| 55 |
117 |
|
[NH2]O:164 |
1 |
1 |
117 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
4214 |
2.4 |
-0.0 |
0.640 |
0 |
0 |
0 |
0.001 |
118 |
|
[NH2]M:164 |
1 |
1 |
117 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
4372 |
2.1 |
-0.0 |
0.680 |
0 |
0 |
0 |
0.001 |
119 |
|
[NH2]W:164 |
1 |
1 |
117 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
4299 |
1.4 |
-0.0 |
0.715 |
0 |
0 |
0 |
0.001 |
| Average: |
2.0 |
-0.0 |
0.678 |
0 |
0 |
0 |
0.001 |
| 56 |
120 |
|
[NH2]S:164 |
1 |
1 |
117 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
4403 |
2.0 |
-0.0 |
0.675 |
0 |
0 |
0 |
0.000 |
| 57 |
121 |
|
[PO4]F:1401 |
1 |
1 |
187 |
◊ |
H |
x-1/2,y+1/2,z |
3_455 |
1 |
1 |
4677 |
1.9 |
-0.0 |
0.788 |
0 |
0 |
0 |
0.000 |
| 58 |
122 |
|
D |
1 |
1 |
4699 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
4300 |
1.5 |
-0.0 |
0.602 |
0 |
0 |
0 |
0.000 |
| 59 |
123 |
|
P |
1 |
1 |
1361 |
◊ |
W |
x-1/2,y-1/2,z |
3_445 |
1 |
1 |
1994 |
1.5 |
0.1 |
0.720 |
0 |
0 |
0 |
0.000 |
| 60 |
124 |
|
T |
1 |
1 |
1073 |
◊ |
E |
-x,y,-z |
2_555 |
1 |
1 |
4174 |
1.5 |
-0.0 |
0.672 |
0 |
0 |
0 |
0.000 |
|