## |
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 |
|
N |
368 |
94 |
13586 |
◊ |
B |
x,y,z |
1_555 |
346 |
82 |
11450 |
3540.4 |
-28.6 |
0.282 |
52 |
21 |
0 |
0.822 |
2 |
|
Q |
368 |
94 |
13507 |
◊ |
E |
x,y,z |
1_555 |
350 |
82 |
11467 |
3538.8 |
-29.8 |
0.257 |
57 |
21 |
0 |
0.822 |
3 |
|
O |
362 |
93 |
13538 |
◊ |
C |
x,y,z |
1_555 |
347 |
82 |
11449 |
3535.0 |
-29.6 |
0.268 |
56 |
20 |
0 |
0.822 |
4 |
|
M |
365 |
94 |
13533 |
◊ |
A |
x,y,z |
1_555 |
345 |
82 |
11472 |
3527.9 |
-31.5 |
0.222 |
54 |
21 |
0 |
0.822 |
5 |
|
R |
366 |
94 |
13524 |
◊ |
F |
x,y,z |
1_555 |
347 |
83 |
11423 |
3522.0 |
-28.6 |
0.254 |
53 |
20 |
0 |
0.822 |
6 |
|
P |
367 |
94 |
13515 |
◊ |
D |
x,y,z |
1_555 |
343 |
82 |
11388 |
3508.9 |
-29.6 |
0.240 |
56 |
20 |
0 |
0.822 |
Average: |
3528.8 |
-29.6 |
0.254 |
55 |
21 |
0 |
0.822 |
2 |
7 |
|
N |
168 |
42 |
13586 |
◊ |
N |
-x,y,-z |
2_555 |
166 |
42 |
13586 |
1618.6 |
-32.0 |
0.017 |
6 |
0 |
0 |
0.620 |
8 |
|
Q |
166 |
42 |
13507 |
◊ |
Q |
-x,y,-z |
2_555 |
164 |
42 |
13507 |
1608.7 |
-31.8 |
0.016 |
8 |
0 |
0 |
0.620 |
9 |
|
P |
172 |
43 |
13515 |
◊ |
M |
x,y,z |
1_555 |
163 |
42 |
13533 |
1607.3 |
-31.9 |
0.016 |
6 |
0 |
0 |
0.620 |
10 |
|
R |
166 |
42 |
13524 |
◊ |
O |
-x,y,-z |
2_555 |
167 |
42 |
13538 |
1595.8 |
-32.0 |
0.017 |
6 |
0 |
0 |
0.620 |
Average: |
1607.6 |
-32.0 |
0.016 |
7 |
0 |
0 |
0.620 |
3 |
11 |
|
Q |
33 |
8 |
13507 |
◊ |
M |
x,y,z |
1_555 |
40 |
13 |
13533 |
354.1 |
-1.6 |
0.480 |
6 |
0 |
0 |
0.121 |
12 |
|
P |
39 |
13 |
13515 |
◊ |
N |
x,y,z |
1_555 |
32 |
8 |
13586 |
352.7 |
-1.2 |
0.524 |
7 |
0 |
0 |
0.121 |
13 |
|
P |
33 |
7 |
13515 |
◊ |
O |
-x,y,-z |
2_555 |
40 |
13 |
13538 |
352.3 |
-1.8 |
0.466 |
7 |
0 |
0 |
0.121 |
14 |
|
R |
40 |
13 |
13524 |
◊ |
M |
-x,y,-z |
2_555 |
31 |
8 |
13533 |
347.6 |
-1.5 |
0.444 |
7 |
0 |
0 |
0.121 |
15 |
|
R |
32 |
7 |
13524 |
◊ |
Q |
-x,y,-z |
2_555 |
42 |
13 |
13507 |
346.3 |
-1.8 |
0.488 |
6 |
0 |
0 |
0.121 |
16 |
|
O |
33 |
7 |
13538 |
◊ |
N |
-x,y,-z |
2_555 |
40 |
13 |
13586 |
342.3 |
-1.7 |
0.486 |
7 |
0 |
0 |
0.121 |
Average: |
349.2 |
-1.6 |
0.482 |
7 |
0 |
0 |
0.121 |
4 |
17 |
|
O |
37 |
12 |
13538 |
◊ |
N |
x,y,z |
1_555 |
35 |
10 |
13586 |
348.8 |
-1.7 |
0.666 |
5 |
1 |
0 |
0.112 |
18 |
|
R |
33 |
10 |
13524 |
◊ |
P |
x,y,z |
1_555 |
37 |
12 |
13515 |
343.8 |
-1.8 |
0.647 |
5 |
1 |
0 |
0.112 |
19 |
|
O |
34 |
10 |
13538 |
◊ |
M |
x,y,z |
1_555 |
36 |
11 |
13533 |
342.3 |
-1.6 |
0.668 |
5 |
1 |
0 |
0.112 |
20 |
|
R |
35 |
11 |
13524 |
◊ |
Q |
x,y,z |
1_555 |
33 |
10 |
13507 |
342.1 |
-1.8 |
0.649 |
5 |
1 |
0 |
0.112 |
21 |
|
Q |
37 |
12 |
13507 |
◊ |
P |
x,y,z |
1_555 |
34 |
10 |
13515 |
341.3 |
-2.0 |
0.630 |
5 |
1 |
0 |
0.112 |
22 |
|
N |
34 |
11 |
13586 |
◊ |
M |
x,y,z |
1_555 |
33 |
10 |
13533 |
333.3 |
-1.9 |
0.622 |
5 |
2 |
0 |
0.112 |
Average: |
341.9 |
-1.8 |
0.647 |
5 |
1 |
0 |
0.112 |
5 |
23 |
|
A |
34 |
11 |
11472 |
◊ |
B |
-x+1/2,y-1/2,-z+1/2 |
4_545 |
39 |
11 |
11450 |
303.6 |
-0.9 |
0.601 |
2 |
0 |
0 |
0.000 |
6 |
24 |
|
R |
24 |
7 |
13524 |
◊ |
A |
-x,y,-z |
2_555 |
18 |
4 |
11472 |
214.0 |
-3.0 |
0.173 |
3 |
2 |
0 |
0.044 |
25 |
|
Q |
25 |
7 |
13507 |
◊ |
F |
-x,y,-z |
2_555 |
18 |
4 |
11423 |
213.5 |
-3.2 |
0.150 |
2 |
2 |
0 |
0.044 |
26 |
|
N |
24 |
7 |
13586 |
◊ |
C |
-x,y,-z |
2_555 |
18 |
4 |
11449 |
212.9 |
-3.1 |
0.152 |
2 |
2 |
0 |
0.044 |
27 |
|
O |
24 |
7 |
13538 |
◊ |
D |
-x,y,-z |
2_555 |
18 |
4 |
11388 |
209.9 |
-3.1 |
0.167 |
3 |
2 |
0 |
0.044 |
28 |
|
P |
25 |
7 |
13515 |
◊ |
B |
x,y,z |
1_555 |
19 |
4 |
11450 |
209.9 |
-2.8 |
0.203 |
3 |
2 |
0 |
0.044 |
29 |
|
M |
25 |
7 |
13533 |
◊ |
E |
x,y,z |
1_555 |
18 |
4 |
11467 |
209.2 |
-2.9 |
0.167 |
3 |
2 |
0 |
0.044 |
Average: |
211.5 |
-3.0 |
0.168 |
3 |
2 |
0 |
0.044 |
7 |
30 |
|
D |
16 |
5 |
11388 |
◊ |
C |
x-1/2,y-1/2,z+1/2 |
3_445 |
26 |
9 |
11449 |
183.1 |
-0.4 |
0.624 |
2 |
0 |
0 |
0.000 |
8 |
31 |
|
N |
17 |
8 |
13586 |
◊ |
C |
x,y,z |
1_555 |
18 |
5 |
11449 |
161.3 |
-2.0 |
0.366 |
0 |
0 |
0 |
0.021 |
32 |
|
R |
15 |
7 |
13524 |
◊ |
D |
x,y,z |
1_555 |
18 |
6 |
11388 |
159.8 |
-2.0 |
0.367 |
0 |
0 |
0 |
0.021 |
33 |
|
O |
16 |
8 |
13538 |
◊ |
A |
x,y,z |
1_555 |
18 |
5 |
11472 |
156.9 |
-2.4 |
0.323 |
0 |
0 |
0 |
0.021 |
34 |
|
Q |
17 |
8 |
13507 |
◊ |
F |
x,y,z |
1_555 |
16 |
5 |
11423 |
156.5 |
-2.2 |
0.325 |
0 |
0 |
0 |
0.021 |
35 |
|
P |
19 |
8 |
13515 |
◊ |
E |
x,y,z |
1_555 |
17 |
5 |
11467 |
150.5 |
-2.0 |
0.371 |
0 |
0 |
0 |
0.021 |
36 |
|
M |
17 |
8 |
13533 |
◊ |
B |
x,y,z |
1_555 |
18 |
6 |
11450 |
146.5 |
-2.4 |
0.327 |
0 |
0 |
0 |
0.021 |
Average: |
155.2 |
-2.2 |
0.346 |
0 |
0 |
0 |
0.021 |
9 |
37 |
|
E |
20 |
8 |
11467 |
◊ |
A |
-x+1/2,y-1/2,-z+1/2 |
4_545 |
16 |
7 |
11472 |
142.8 |
1.8 |
0.870 |
3 |
0 |
0 |
0.000 |
10 |
38 |
|
B |
15 |
4 |
11450 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
11472 |
138.7 |
1.2 |
0.793 |
2 |
3 |
0 |
0.000 |
39 |
|
F |
15 |
4 |
11423 |
◊ |
E |
x,y,z |
1_555 |
17 |
6 |
11467 |
138.5 |
1.2 |
0.767 |
2 |
4 |
0 |
0.000 |
40 |
|
C |
15 |
4 |
11449 |
◊ |
B |
x,y,z |
1_555 |
15 |
6 |
11450 |
138.0 |
1.3 |
0.782 |
1 |
3 |
0 |
0.000 |
41 |
|
E |
14 |
4 |
11467 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
11388 |
136.2 |
1.4 |
0.808 |
1 |
3 |
0 |
0.000 |
42 |
|
F |
12 |
5 |
11423 |
◊ |
D |
x,y,z |
1_555 |
14 |
4 |
11388 |
136.1 |
1.1 |
0.765 |
2 |
3 |
0 |
0.000 |
43 |
|
C |
15 |
6 |
11449 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
11472 |
132.2 |
1.0 |
0.767 |
1 |
2 |
0 |
0.000 |
Average: |
136.6 |
1.2 |
0.780 |
2 |
3 |
0 |
0.000 |
11 |
44 |
|
[3HB]Q:550 |
10 |
1 |
279 |
f |
Q |
x,y,z |
1_555 |
18 |
8 |
13507 |
126.0 |
3.6 |
0.551 |
3 |
0 |
0 |
0.000 |
45 |
|
[3HB]P:550 |
10 |
1 |
279 |
f |
P |
x,y,z |
1_555 |
19 |
9 |
13515 |
125.8 |
3.5 |
0.547 |
3 |
0 |
0 |
0.000 |
46 |
|
[3HB]N:550 |
10 |
1 |
279 |
f |
N |
x,y,z |
1_555 |
20 |
9 |
13586 |
125.8 |
3.4 |
0.535 |
3 |
0 |
0 |
0.000 |
47 |
|
[3HB]M:550 |
10 |
1 |
277 |
f |
M |
x,y,z |
1_555 |
21 |
9 |
13533 |
124.5 |
3.5 |
0.537 |
3 |
0 |
0 |
0.000 |
48 |
|
[3HB]R:550 |
10 |
1 |
276 |
f |
R |
x,y,z |
1_555 |
19 |
9 |
13524 |
123.4 |
3.3 |
0.531 |
3 |
0 |
0 |
0.000 |
49 |
|
[3HB]O:550 |
10 |
1 |
277 |
f |
O |
x,y,z |
1_555 |
19 |
9 |
13538 |
123.1 |
3.5 |
0.537 |
3 |
0 |
0 |
0.000 |
Average: |
124.8 |
3.4 |
0.540 |
3 |
0 |
0 |
0.000 |
12 |
50 |
|
[BME]M:601 |
4 |
1 |
205 |
f |
M |
x,y,z |
1_555 |
17 |
6 |
13533 |
101.8 |
-0.6 |
0.443 |
5 |
0 |
0 |
0.116 |
51 |
|
[BME]N:601 |
4 |
1 |
205 |
f |
N |
x,y,z |
1_555 |
17 |
6 |
13586 |
101.1 |
-0.8 |
0.440 |
6 |
0 |
0 |
0.116 |
52 |
|
[BME]R:601 |
4 |
1 |
205 |
f |
R |
x,y,z |
1_555 |
17 |
6 |
13524 |
100.4 |
-1.0 |
0.434 |
5 |
0 |
0 |
0.116 |
53 |
|
[BME]O:601 |
4 |
1 |
204 |
f |
O |
x,y,z |
1_555 |
18 |
6 |
13538 |
100.3 |
-0.8 |
0.445 |
5 |
0 |
0 |
0.116 |
Average: |
100.9 |
-0.8 |
0.440 |
5 |
0 |
0 |
0.116 |
13 |
54 |
|
[3HB]N:551 |
10 |
1 |
279 |
◊ |
N |
x,y,z |
1_555 |
17 |
5 |
13586 |
101.5 |
1.2 |
0.331 |
0 |
0 |
0 |
0.000 |
55 |
|
[3HB]M:551 |
10 |
1 |
279 |
◊ |
M |
x,y,z |
1_555 |
18 |
6 |
13533 |
101.4 |
1.1 |
0.330 |
0 |
0 |
0 |
0.000 |
56 |
|
[3HB]O:551 |
10 |
1 |
279 |
◊ |
O |
x,y,z |
1_555 |
17 |
5 |
13538 |
101.2 |
1.3 |
0.339 |
0 |
0 |
0 |
0.000 |
57 |
|
[3HB]P:551 |
10 |
1 |
280 |
◊ |
P |
x,y,z |
1_555 |
17 |
5 |
13515 |
99.9 |
1.5 |
0.359 |
0 |
0 |
0 |
0.000 |
58 |
|
[3HB]Q:551 |
10 |
1 |
279 |
◊ |
Q |
x,y,z |
1_555 |
17 |
4 |
13507 |
98.5 |
1.2 |
0.328 |
0 |
0 |
0 |
0.000 |
59 |
|
[3HB]R:551 |
10 |
1 |
279 |
◊ |
R |
x,y,z |
1_555 |
16 |
5 |
13524 |
97.2 |
2.5 |
0.423 |
0 |
0 |
0 |
0.000 |
Average: |
99.9 |
1.5 |
0.352 |
0 |
0 |
0 |
0.000 |
14 |
60 |
|
[BME]P:601 |
4 |
1 |
203 |
f |
P |
x,y,z |
1_555 |
20 |
6 |
13515 |
100.6 |
-0.8 |
0.452 |
4 |
0 |
0 |
0.044 |
15 |
61 |
|
[BME]Q:601 |
4 |
1 |
205 |
f |
Q |
x,y,z |
1_555 |
17 |
6 |
13507 |
99.4 |
-0.8 |
0.439 |
3 |
0 |
0 |
0.074 |
16 |
62 |
|
[3HB]R:551 |
10 |
1 |
279 |
◊ |
Q |
x,y,z |
1_555 |
9 |
4 |
13507 |
98.4 |
1.5 |
0.262 |
0 |
0 |
0 |
0.000 |
63 |
|
[3HB]N:551 |
10 |
1 |
279 |
◊ |
M |
x,y,z |
1_555 |
9 |
4 |
13533 |
97.4 |
0.4 |
0.092 |
0 |
0 |
0 |
0.000 |
64 |
|
[3HB]O:551 |
10 |
1 |
279 |
◊ |
N |
x,y,z |
1_555 |
9 |
4 |
13586 |
97.1 |
0.5 |
0.111 |
0 |
0 |
0 |
0.000 |
65 |
|
[3HB]Q:551 |
10 |
1 |
279 |
◊ |
P |
x,y,z |
1_555 |
9 |
4 |
13515 |
96.9 |
1.6 |
0.271 |
0 |
0 |
0 |
0.000 |
66 |
|
[3HB]P:551 |
10 |
1 |
280 |
◊ |
R |
x,y,z |
1_555 |
9 |
4 |
13524 |
96.8 |
1.4 |
0.268 |
0 |
0 |
0 |
0.000 |
67 |
|
[3HB]M:551 |
10 |
1 |
279 |
◊ |
O |
x,y,z |
1_555 |
9 |
4 |
13538 |
96.2 |
0.5 |
0.099 |
0 |
0 |
0 |
0.000 |
Average: |
97.1 |
1.0 |
0.184 |
0 |
0 |
0 |
0.000 |
17 |
68 |
|
[3HB]P:550 |
10 |
1 |
279 |
◊ |
D |
x,y,z |
1_555 |
17 |
7 |
11388 |
91.0 |
0.5 |
0.258 |
0 |
0 |
0 |
0.000 |
69 |
|
[3HB]O:550 |
10 |
1 |
277 |
◊ |
C |
x,y,z |
1_555 |
15 |
7 |
11449 |
90.3 |
0.4 |
0.228 |
0 |
0 |
0 |
0.000 |
70 |
|
[3HB]Q:550 |
10 |
1 |
279 |
◊ |
E |
x,y,z |
1_555 |
16 |
7 |
11467 |
89.1 |
0.5 |
0.247 |
0 |
0 |
0 |
0.000 |
71 |
|
[3HB]R:550 |
10 |
1 |
276 |
◊ |
F |
x,y,z |
1_555 |
15 |
7 |
11423 |
88.7 |
0.4 |
0.230 |
0 |
0 |
0 |
0.000 |
72 |
|
[3HB]N:550 |
10 |
1 |
279 |
◊ |
B |
x,y,z |
1_555 |
15 |
7 |
11450 |
87.5 |
0.6 |
0.247 |
0 |
0 |
0 |
0.000 |
73 |
|
[3HB]M:550 |
10 |
1 |
277 |
◊ |
A |
x,y,z |
1_555 |
15 |
7 |
11472 |
86.7 |
0.4 |
0.235 |
0 |
0 |
0 |
0.000 |
Average: |
88.9 |
0.5 |
0.241 |
0 |
0 |
0 |
0.000 |
18 |
74 |
|
Q |
11 |
3 |
13507 |
◊ |
A |
-x+1/2,y-1/2,-z+1/2 |
4_545 |
14 |
3 |
11472 |
87.7 |
0.1 |
0.697 |
0 |
0 |
0 |
0.000 |
19 |
75 |
|
[FE]M:600 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
6 |
4 |
13533 |
51.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.311 |
76 |
|
[FE]P:600 |
1 |
1 |
137 |
cf |
P |
x,y,z |
1_555 |
6 |
4 |
13515 |
51.3 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.311 |
77 |
|
[FE]Q:600 |
1 |
1 |
137 |
f |
Q |
x,y,z |
1_555 |
6 |
4 |
13507 |
51.2 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.311 |
78 |
|
[FE]R:600 |
1 |
1 |
137 |
cf |
R |
x,y,z |
1_555 |
6 |
4 |
13524 |
50.8 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.311 |
79 |
|
[FE]O:600 |
1 |
1 |
137 |
f |
O |
x,y,z |
1_555 |
7 |
4 |
13538 |
50.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.311 |
80 |
|
[FE]N:600 |
1 |
1 |
137 |
cf |
N |
x,y,z |
1_555 |
7 |
4 |
13586 |
50.3 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.311 |
Average: |
51.0 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.311 |
20 |
81 |
|
N |
3 |
1 |
13586 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11472 |
41.0 |
0.9 |
0.892 |
2 |
0 |
0 |
0.000 |
82 |
|
O |
3 |
1 |
13538 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11450 |
41.0 |
0.9 |
0.891 |
2 |
0 |
0 |
0.000 |
83 |
|
R |
3 |
1 |
13524 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11467 |
40.9 |
1.0 |
0.900 |
2 |
0 |
0 |
0.000 |
84 |
|
Q |
3 |
1 |
13507 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
11388 |
40.8 |
1.0 |
0.902 |
2 |
0 |
0 |
0.000 |
85 |
|
P |
3 |
1 |
13515 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
11423 |
39.1 |
0.9 |
0.895 |
2 |
0 |
0 |
0.000 |
86 |
|
M |
3 |
1 |
13533 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11449 |
38.2 |
0.9 |
0.891 |
2 |
0 |
0 |
0.000 |
Average: |
40.1 |
0.9 |
0.895 |
2 |
0 |
0 |
0.000 |
21 |
87 |
|
P |
5 |
2 |
13515 |
◊ |
D |
-x,y,-z+1 |
2_556 |
2 |
1 |
11388 |
37.2 |
-1.1 |
0.158 |
0 |
0 |
0 |
0.000 |
22 |
88 |
|
E |
2 |
1 |
11467 |
◊ |
B |
x,y-1,z |
1_545 |
2 |
1 |
11450 |
32.4 |
-1.0 |
0.108 |
0 |
0 |
0 |
0.000 |
23 |
89 |
|
[3HB]M:550 |
4 |
1 |
277 |
f |
[FE]M:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
29.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.077 |
90 |
|
[3HB]O:550 |
3 |
1 |
277 |
f |
[FE]O:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.077 |
91 |
|
[3HB]N:550 |
3 |
1 |
279 |
f |
[FE]N:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.077 |
92 |
|
[3HB]R:550 |
3 |
1 |
276 |
f |
[FE]R:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
28.3 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.077 |
93 |
|
[3HB]Q:550 |
3 |
1 |
279 |
f |
[FE]Q:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
27.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.077 |
94 |
|
[3HB]P:550 |
3 |
1 |
279 |
f |
[FE]P:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
27.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.077 |
Average: |
28.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.077 |
24 |
95 |
|
[FE]N:600 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
11450 |
24.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.037 |
96 |
|
[FE]O:600 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
11449 |
22.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.037 |
97 |
|
[FE]M:600 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
11472 |
22.5 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.037 |
98 |
|
[FE]P:600 |
1 |
1 |
137 |
◊ |
D |
x,y,z |
1_555 |
6 |
4 |
11388 |
21.5 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
99 |
|
[FE]R:600 |
1 |
1 |
137 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
11423 |
21.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.037 |
100 |
|
[FE]Q:600 |
1 |
1 |
137 |
◊ |
E |
x,y,z |
1_555 |
6 |
4 |
11467 |
20.5 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
Average: |
22.1 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.037 |
25 |
101 |
|
A |
4 |
1 |
11472 |
◊ |
C |
-x+1/2,y-1/2,-z+1/2 |
4_545 |
5 |
2 |
11449 |
20.3 |
0.2 |
0.675 |
0 |
0 |
0 |
0.000 |
26 |
102 |
|
D |
1 |
1 |
11388 |
◊ |
D |
-x,y,-z+1 |
2_556 |
1 |
1 |
11388 |
13.9 |
0.3 |
0.851 |
0 |
0 |
0 |
0.000 |
27 |
103 |
|
[3HB]Q:551 |
1 |
1 |
279 |
f |
[3HB]P:551 |
x,y,z |
1_555 |
3 |
1 |
280 |
13.1 |
0.3 |
0.228 |
0 |
0 |
0 |
0.000 |
104 |
|
[3HB]O:551 |
2 |
1 |
279 |
f |
[3HB]M:551 |
x,y,z |
1_555 |
1 |
1 |
279 |
10.7 |
0.3 |
0.195 |
0 |
0 |
0 |
0.000 |
105 |
|
[3HB]O:551 |
1 |
1 |
279 |
f |
[3HB]N:551 |
x,y,z |
1_555 |
3 |
1 |
279 |
9.7 |
0.3 |
0.228 |
0 |
0 |
0 |
0.000 |
106 |
|
[3HB]R:551 |
1 |
1 |
279 |
f |
[3HB]Q:551 |
x,y,z |
1_555 |
3 |
1 |
279 |
9.2 |
0.2 |
0.228 |
0 |
0 |
0 |
0.000 |
107 |
|
[3HB]R:551 |
2 |
1 |
279 |
f |
[3HB]P:551 |
x,y,z |
1_555 |
1 |
1 |
280 |
9.0 |
0.2 |
0.138 |
0 |
0 |
0 |
0.000 |
108 |
|
[3HB]N:551 |
1 |
1 |
279 |
f |
[3HB]M:551 |
x,y,z |
1_555 |
3 |
1 |
279 |
8.8 |
0.2 |
0.228 |
0 |
0 |
0 |
0.000 |
Average: |
10.1 |
0.3 |
0.207 |
0 |
0 |
0 |
0.000 |
28 |
109 |
|
[BME]O:601 |
2 |
1 |
204 |
◊ |
P |
-x,y,-z |
2_555 |
1 |
1 |
13515 |
10.8 |
0.2 |
0.316 |
0 |
0 |
0 |
0.000 |
110 |
|
[BME]M:601 |
2 |
1 |
205 |
◊ |
Q |
x,y,z |
1_555 |
1 |
1 |
13507 |
10.5 |
0.2 |
0.322 |
0 |
0 |
0 |
0.000 |
111 |
|
[BME]R:601 |
2 |
1 |
205 |
◊ |
M |
-x,y,-z |
2_555 |
1 |
1 |
13533 |
7.8 |
0.1 |
0.347 |
0 |
0 |
0 |
0.000 |
Average: |
9.7 |
0.2 |
0.328 |
0 |
0 |
0 |
0.000 |
29 |
112 |
|
[BME]Q:601 |
2 |
1 |
205 |
◊ |
R |
-x,y,-z |
2_555 |
1 |
1 |
13524 |
10.2 |
0.2 |
0.321 |
0 |
0 |
0 |
0.000 |
30 |
113 |
|
[BME]P:601 |
2 |
1 |
203 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
13586 |
9.7 |
0.2 |
0.324 |
0 |
0 |
0 |
0.000 |
114 |
|
[BME]N:601 |
1 |
1 |
205 |
◊ |
O |
-x,y,-z |
2_555 |
2 |
1 |
13538 |
9.3 |
0.2 |
0.317 |
0 |
0 |
0 |
0.000 |
Average: |
9.5 |
0.2 |
0.321 |
0 |
0 |
0 |
0.000 |
31 |
115 |
|
M |
2 |
1 |
13533 |
◊ |
B |
-x+1/2,y-1/2,-z+1/2 |
4_545 |
2 |
2 |
11450 |
9.5 |
-0.3 |
0.390 |
0 |
0 |
0 |
0.000 |
|