## |
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 |
|
K |
181 |
46 |
7449 |
◊ |
I |
x,y,z |
1_555 |
181 |
43 |
8713 |
1725.3 |
-33.8 |
0.220 |
13 |
0 |
0 |
0.774 |
2 |
|
C |
179 |
47 |
7463 |
◊ |
A |
x,y,z |
1_555 |
172 |
43 |
8643 |
1690.0 |
-37.6 |
0.136 |
9 |
0 |
0 |
0.774 |
3 |
|
O |
182 |
44 |
7601 |
◊ |
M |
x,y,z |
1_555 |
173 |
42 |
8582 |
1685.4 |
-36.2 |
0.153 |
12 |
0 |
0 |
0.774 |
4 |
|
G |
180 |
48 |
7568 |
◊ |
E |
x,y,z |
1_555 |
173 |
42 |
8641 |
1664.7 |
-35.5 |
0.132 |
10 |
0 |
0 |
0.774 |
5 |
|
N |
152 |
42 |
7054 |
◊ |
P |
x,y,z |
1_555 |
154 |
36 |
8814 |
1462.3 |
-34.4 |
0.068 |
4 |
0 |
0 |
0.774 |
6 |
|
J |
162 |
41 |
7146 |
◊ |
L |
x,y,z |
1_555 |
151 |
36 |
8785 |
1453.9 |
-35.0 |
0.070 |
5 |
0 |
0 |
0.774 |
7 |
|
F |
152 |
41 |
7065 |
◊ |
H |
x,y,z |
1_555 |
148 |
37 |
8935 |
1451.4 |
-35.2 |
0.047 |
4 |
0 |
0 |
0.774 |
8 |
|
B |
154 |
42 |
7082 |
◊ |
D |
x,y,z |
1_555 |
145 |
38 |
8849 |
1435.2 |
-34.0 |
0.074 |
5 |
0 |
0 |
0.774 |
Average: |
1571.0 |
-35.2 |
0.113 |
8 |
0 |
0 |
0.774 |
2 |
9 |
|
L |
97 |
26 |
8785 |
◊ |
I |
x,y,z |
1_555 |
98 |
27 |
8713 |
927.9 |
-17.6 |
0.337 |
4 |
0 |
0 |
0.448 |
10 |
|
H |
95 |
25 |
8935 |
◊ |
E |
x,y,z |
1_555 |
98 |
26 |
8641 |
917.2 |
-17.9 |
0.307 |
3 |
0 |
0 |
0.448 |
11 |
|
P |
95 |
25 |
8814 |
◊ |
M |
x,y,z |
1_555 |
98 |
26 |
8582 |
904.1 |
-16.6 |
0.396 |
3 |
0 |
0 |
0.448 |
12 |
|
D |
95 |
26 |
8849 |
◊ |
A |
x,y,z |
1_555 |
96 |
26 |
8643 |
892.3 |
-17.5 |
0.346 |
3 |
0 |
0 |
0.448 |
Average: |
910.4 |
-17.4 |
0.347 |
3 |
0 |
0 |
0.448 |
3 |
13 |
|
O |
95 |
25 |
7601 |
◊ |
P |
x,y,z |
1_555 |
106 |
28 |
8814 |
925.0 |
-12.4 |
0.578 |
5 |
7 |
0 |
0.508 |
14 |
|
K |
81 |
23 |
7449 |
◊ |
L |
x,y,z |
1_555 |
99 |
26 |
8785 |
917.1 |
-12.9 |
0.507 |
4 |
7 |
0 |
0.508 |
15 |
|
C |
87 |
26 |
7463 |
◊ |
D |
x,y,z |
1_555 |
96 |
25 |
8849 |
911.9 |
-12.7 |
0.535 |
5 |
6 |
0 |
0.508 |
16 |
|
G |
91 |
24 |
7568 |
◊ |
H |
x,y,z |
1_555 |
94 |
26 |
8935 |
892.3 |
-11.8 |
0.572 |
7 |
6 |
0 |
0.508 |
17 |
|
F |
87 |
22 |
7065 |
◊ |
E |
x,y,z |
1_555 |
95 |
24 |
8641 |
871.8 |
-11.1 |
0.591 |
6 |
6 |
0 |
0.508 |
18 |
|
B |
91 |
23 |
7082 |
◊ |
A |
x,y,z |
1_555 |
97 |
24 |
8643 |
871.3 |
-14.8 |
0.419 |
4 |
4 |
0 |
0.508 |
19 |
|
N |
92 |
23 |
7054 |
◊ |
M |
x,y,z |
1_555 |
91 |
25 |
8582 |
865.6 |
-14.2 |
0.417 |
5 |
7 |
0 |
0.508 |
20 |
|
J |
90 |
23 |
7146 |
◊ |
I |
x,y,z |
1_555 |
88 |
24 |
8713 |
862.0 |
-13.3 |
0.393 |
5 |
7 |
0 |
0.508 |
Average: |
889.6 |
-12.9 |
0.501 |
5 |
6 |
0 |
0.508 |
4 |
21 |
|
E |
71 |
20 |
8641 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
70 |
19 |
8814 |
580.9 |
1.6 |
0.989 |
1 |
5 |
0 |
0.020 |
22 |
|
H |
67 |
19 |
8935 |
◊ |
D |
x,y,z |
1_555 |
66 |
19 |
8849 |
579.0 |
4.3 |
0.995 |
4 |
6 |
0 |
0.020 |
23 |
|
L |
60 |
19 |
8785 |
◊ |
A |
x,y,z |
1_555 |
61 |
18 |
8643 |
549.9 |
1.5 |
0.990 |
4 |
5 |
0 |
0.020 |
Average: |
569.9 |
2.5 |
0.991 |
3 |
5 |
0 |
0.020 |
5 |
24 |
|
M |
66 |
18 |
8582 |
◊ |
I |
x,y,z |
1_555 |
64 |
20 |
8713 |
574.1 |
3.2 |
0.996 |
3 |
5 |
0 |
0.000 |
6 |
25 |
|
J |
64 |
17 |
7146 |
◊ |
M |
x,y,z |
1_555 |
47 |
12 |
8582 |
524.5 |
-10.0 |
0.267 |
3 |
1 |
0 |
0.487 |
26 |
|
G |
60 |
17 |
7568 |
◊ |
D |
x,y,z |
1_555 |
43 |
12 |
8849 |
514.5 |
-10.2 |
0.198 |
2 |
0 |
0 |
0.487 |
27 |
|
C |
60 |
18 |
7463 |
◊ |
H |
x,y,z |
1_555 |
40 |
11 |
8935 |
500.5 |
-10.5 |
0.179 |
2 |
0 |
0 |
0.487 |
28 |
|
E |
40 |
11 |
8641 |
◊ |
O |
x-1/2,y-1/2,z |
5_445 |
62 |
16 |
7601 |
500.3 |
-9.7 |
0.206 |
1 |
0 |
0 |
0.487 |
29 |
|
F |
58 |
17 |
7065 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
39 |
12 |
8814 |
489.5 |
-10.1 |
0.171 |
1 |
1 |
0 |
0.487 |
30 |
|
K |
57 |
19 |
7449 |
◊ |
A |
x,y,z |
1_555 |
40 |
12 |
8643 |
479.9 |
-10.1 |
0.213 |
1 |
1 |
0 |
0.487 |
31 |
|
B |
59 |
17 |
7082 |
◊ |
L |
x,y,z |
1_555 |
42 |
11 |
8785 |
479.5 |
-10.2 |
0.212 |
1 |
0 |
0 |
0.487 |
32 |
|
N |
57 |
17 |
7054 |
◊ |
I |
x,y,z |
1_555 |
39 |
10 |
8713 |
463.6 |
-10.0 |
0.187 |
1 |
1 |
0 |
0.487 |
Average: |
494.0 |
-10.1 |
0.204 |
2 |
1 |
0 |
0.487 |
7 |
33 |
|
K |
39 |
13 |
7449 |
◊ |
K |
-x,y,-z+3/2 |
3_556 |
39 |
13 |
7449 |
368.1 |
-1.7 |
0.811 |
2 |
0 |
0 |
0.000 |
8 |
34 |
|
O |
47 |
13 |
7601 |
◊ |
N |
x,y,z |
1_555 |
50 |
13 |
7054 |
349.3 |
-6.5 |
0.483 |
1 |
0 |
0 |
0.041 |
35 |
|
K |
46 |
13 |
7449 |
◊ |
J |
x,y,z |
1_555 |
49 |
13 |
7146 |
342.8 |
-5.8 |
0.546 |
2 |
0 |
0 |
0.041 |
36 |
|
G |
47 |
12 |
7568 |
◊ |
F |
x,y,z |
1_555 |
46 |
13 |
7065 |
341.5 |
-5.8 |
0.538 |
1 |
0 |
0 |
0.041 |
37 |
|
C |
46 |
12 |
7463 |
◊ |
B |
x,y,z |
1_555 |
45 |
13 |
7082 |
328.2 |
-5.7 |
0.559 |
2 |
0 |
0 |
0.041 |
Average: |
340.5 |
-6.0 |
0.531 |
2 |
0 |
0 |
0.041 |
9 |
38 |
|
K |
28 |
9 |
7449 |
◊ |
G |
-x-1,y,-z+3/2 |
3_456 |
35 |
9 |
7568 |
309.2 |
-1.1 |
0.747 |
1 |
1 |
0 |
0.000 |
10 |
39 |
|
N |
31 |
9 |
7054 |
◊ |
C |
x,-y,-z+1 |
4_556 |
27 |
9 |
7463 |
274.3 |
-2.0 |
0.697 |
3 |
1 |
0 |
0.000 |
11 |
40 |
|
E |
22 |
8 |
8641 |
◊ |
I |
x-1,y,z |
1_455 |
21 |
7 |
8713 |
215.6 |
1.0 |
0.897 |
2 |
0 |
0 |
0.000 |
12 |
41 |
|
O |
21 |
9 |
7601 |
◊ |
O |
-x,y,-z+3/2 |
3_556 |
22 |
9 |
7601 |
209.2 |
-1.1 |
0.733 |
0 |
0 |
0 |
0.000 |
13 |
42 |
|
E |
15 |
4 |
8641 |
◊ |
K |
x-1,y,z |
1_455 |
17 |
5 |
7449 |
154.3 |
-1.1 |
0.695 |
1 |
1 |
0 |
0.000 |
43 |
|
G |
15 |
5 |
7568 |
◊ |
I |
x-1,y,z |
1_455 |
16 |
4 |
8713 |
146.0 |
-0.5 |
0.750 |
1 |
0 |
0 |
0.000 |
Average: |
150.1 |
-0.8 |
0.722 |
1 |
1 |
0 |
0.000 |
14 |
44 |
|
I |
11 |
4 |
8713 |
◊ |
A |
x,-y,-z+1 |
4_556 |
15 |
6 |
8643 |
148.2 |
-1.3 |
0.560 |
0 |
1 |
0 |
0.000 |
15 |
45 |
|
C |
11 |
4 |
7463 |
◊ |
I |
x,-y,-z+1 |
4_556 |
8 |
3 |
8713 |
89.8 |
-0.7 |
0.596 |
0 |
0 |
0 |
0.000 |
16 |
46 |
|
G |
7 |
3 |
7568 |
◊ |
K |
x-1,y,z |
1_455 |
7 |
3 |
7449 |
87.3 |
-2.6 |
0.154 |
0 |
0 |
0 |
0.000 |
17 |
47 |
|
[CD]H:201 |
1 |
1 |
112 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
8935 |
56.9 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.253 |
48 |
|
[CD]D:204 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
8849 |
56.4 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.253 |
49 |
|
[CD]L:203 |
1 |
1 |
112 |
f |
L |
x,y,z |
1_555 |
11 |
6 |
8785 |
56.4 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.253 |
50 |
|
[CD]E:205 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
10 |
6 |
8641 |
56.2 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.253 |
51 |
|
[CD]A:203 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
8643 |
55.9 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.253 |
52 |
|
[CD]I:204 |
1 |
1 |
112 |
f |
I |
x,y,z |
1_555 |
10 |
7 |
8713 |
54.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.253 |
53 |
|
[CD]P:202 |
1 |
1 |
112 |
f |
P |
x,y,z |
1_555 |
7 |
4 |
8814 |
52.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.253 |
54 |
|
[CD]M:202 |
1 |
1 |
112 |
f |
M |
x,y,z |
1_555 |
13 |
7 |
8582 |
52.5 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.253 |
Average: |
55.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.253 |
18 |
55 |
|
G |
6 |
3 |
7568 |
◊ |
C |
-x-1,y,-z+3/2 |
3_456 |
6 |
2 |
7463 |
53.2 |
0.8 |
0.851 |
1 |
0 |
0 |
0.000 |
19 |
56 |
|
[CD]I:202 |
1 |
1 |
112 |
f |
I |
x,y,z |
1_555 |
9 |
4 |
8713 |
49.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.219 |
57 |
|
[CD]M:201 |
1 |
1 |
112 |
f |
M |
x,y,z |
1_555 |
8 |
4 |
8582 |
47.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.219 |
58 |
|
[CD]C:201 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
8849 |
45.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.219 |
59 |
|
[CD]E:202 |
1 |
1 |
112 |
f |
P |
x-1/2,y-1/2,z |
5_445 |
10 |
4 |
8814 |
44.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.219 |
60 |
|
[CD]D:201 |
1 |
1 |
112 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
8935 |
44.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.219 |
61 |
|
[CD]E:201 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
6 |
2 |
8641 |
43.2 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.219 |
62 |
|
[CD]B:201 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
8643 |
42.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.219 |
63 |
|
[CD]L:202 |
1 |
1 |
112 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
8785 |
42.0 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.219 |
Average: |
44.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.219 |
20 |
64 |
|
[CD]E:204 |
1 |
1 |
112 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
7 |
3 |
8814 |
48.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.180 |
65 |
|
[CD]A:202 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
8643 |
47.4 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.180 |
66 |
|
[CD]D:203 |
1 |
1 |
112 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
8935 |
45.7 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.180 |
67 |
|
[CD]D:203 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
8849 |
44.1 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.180 |
68 |
|
[CD]E:204 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
8641 |
43.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.180 |
69 |
|
[CD]A:202 |
1 |
1 |
112 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
8785 |
41.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.180 |
Average: |
45.0 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.180 |
21 |
70 |
|
[CD]A:203 |
1 |
1 |
112 |
◊ |
L |
x,y,z |
1_555 |
9 |
4 |
8785 |
40.7 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.183 |
71 |
|
[CD]D:204 |
1 |
1 |
112 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
8935 |
40.5 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.183 |
72 |
|
[CD]I:204 |
1 |
1 |
112 |
◊ |
M |
x,y,z |
1_555 |
11 |
3 |
8582 |
39.3 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.183 |
73 |
|
[CD]M:202 |
1 |
1 |
112 |
◊ |
I |
x,y,z |
1_555 |
8 |
3 |
8713 |
38.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.183 |
74 |
|
E |
8 |
3 |
8641 |
◊ |
[CD]P:202 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
38.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.183 |
75 |
|
[CD]E:205 |
1 |
1 |
112 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
9 |
3 |
8814 |
37.7 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.183 |
76 |
|
[CD]L:203 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
8643 |
36.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.183 |
77 |
|
[CD]H:201 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
8849 |
35.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.183 |
Average: |
38.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.183 |
22 |
78 |
|
[CD]D:202 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
8849 |
38.1 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.157 |
79 |
|
[CD]I:203 |
1 |
1 |
112 |
f |
I |
x,y,z |
1_555 |
8 |
4 |
8713 |
36.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.157 |
80 |
|
[CD]A:201 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
8643 |
35.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.157 |
81 |
|
[CD]D:205 |
1 |
1 |
112 |
f |
H |
x,y,z |
1_555 |
5 |
2 |
8935 |
34.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.157 |
82 |
|
[CD]I:205 |
1 |
1 |
112 |
f |
M |
x,y,z |
1_555 |
8 |
4 |
8582 |
34.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.157 |
83 |
|
[CD]L:201 |
1 |
1 |
112 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
8785 |
33.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.157 |
84 |
|
[CD]E:203 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
8641 |
31.9 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.157 |
85 |
|
[CD]E:206 |
1 |
1 |
112 |
f |
P |
x-1/2,y-1/2,z |
5_445 |
6 |
3 |
8814 |
31.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.157 |
Average: |
34.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.157 |
23 |
86 |
|
M |
4 |
3 |
8582 |
◊ |
H |
-x-1,y,-z+3/2 |
3_456 |
5 |
2 |
8935 |
37.5 |
-0.6 |
0.471 |
0 |
0 |
0 |
0.000 |
24 |
87 |
|
[CD]E:206 |
1 |
1 |
112 |
◊ |
O |
x-1/2,y-1/2,z |
5_445 |
5 |
1 |
7601 |
36.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.085 |
88 |
|
[CD]L:201 |
1 |
1 |
112 |
◊ |
K |
x,y,z |
1_555 |
5 |
1 |
7449 |
36.3 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.085 |
89 |
|
[CD]I:203 |
1 |
1 |
112 |
◊ |
J |
x,y,z |
1_555 |
5 |
1 |
7146 |
34.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.085 |
90 |
|
[CD]D:205 |
1 |
1 |
112 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
7568 |
34.0 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.085 |
91 |
|
[CD]E:203 |
1 |
1 |
112 |
◊ |
F |
x,y,z |
1_555 |
5 |
1 |
7065 |
32.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.085 |
92 |
|
[CD]I:205 |
1 |
1 |
112 |
◊ |
N |
x,y,z |
1_555 |
4 |
1 |
7054 |
32.6 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.085 |
93 |
|
[CD]D:202 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
7463 |
27.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.085 |
94 |
|
[CD]A:201 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
7082 |
20.7 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.085 |
Average: |
31.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.085 |
25 |
95 |
|
[CD]I:202 |
1 |
1 |
112 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
7146 |
35.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.086 |
96 |
|
[CD]B:201 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
7082 |
33.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.086 |
97 |
|
[CD]M:201 |
1 |
1 |
112 |
◊ |
N |
x,y,z |
1_555 |
4 |
2 |
7054 |
32.9 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.086 |
98 |
|
[CD]C:201 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
7463 |
30.3 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.086 |
99 |
|
[CD]L:202 |
1 |
1 |
112 |
◊ |
K |
x,y,z |
1_555 |
4 |
1 |
7449 |
29.8 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.086 |
100 |
|
[CD]E:202 |
1 |
1 |
112 |
◊ |
O |
x-1/2,y-1/2,z |
5_445 |
3 |
1 |
7601 |
28.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.086 |
101 |
|
[CD]D:201 |
1 |
1 |
112 |
◊ |
G |
x,y,z |
1_555 |
4 |
1 |
7568 |
28.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.086 |
102 |
|
[CD]E:201 |
1 |
1 |
112 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
7065 |
23.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.086 |
Average: |
30.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.086 |
26 |
103 |
|
[CD]A:201 |
1 |
1 |
112 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
8785 |
34.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.131 |
104 |
|
[CD]E:203 |
1 |
1 |
112 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
3 |
1 |
8814 |
34.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.131 |
105 |
|
[CD]D:202 |
1 |
1 |
112 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
8935 |
33.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.131 |
106 |
|
[CD]I:205 |
1 |
1 |
112 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
8713 |
32.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.131 |
107 |
|
[CD]E:206 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
8641 |
32.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.131 |
108 |
|
[CD]I:203 |
1 |
1 |
112 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
8582 |
32.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.131 |
109 |
|
[CD]D:205 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8849 |
31.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.131 |
110 |
|
[CD]L:201 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8643 |
30.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.131 |
Average: |
32.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.131 |
27 |
111 |
|
[CD]L:202 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
8643 |
34.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.136 |
112 |
|
[CD]D:201 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
8849 |
33.7 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.136 |
113 |
|
[CD]E:201 |
1 |
1 |
112 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
4 |
1 |
8814 |
32.0 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.136 |
114 |
|
[CD]C:201 |
1 |
1 |
112 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
8935 |
30.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.136 |
115 |
|
[CD]P:201 |
1 |
1 |
112 |
◊ |
P |
x,y,z |
1_555 |
4 |
2 |
8814 |
30.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.136 |
116 |
|
[CD]E:202 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
8641 |
29.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.136 |
117 |
|
[CD]B:201 |
1 |
1 |
112 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
8785 |
26.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.136 |
118 |
|
[CD]M:201 |
1 |
1 |
112 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
8713 |
22.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.136 |
119 |
|
[CD]I:202 |
1 |
1 |
112 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
8582 |
19.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.136 |
Average: |
28.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.136 |
28 |
120 |
|
O |
2 |
1 |
7601 |
◊ |
H |
-x-1,y,-z+3/2 |
3_456 |
3 |
2 |
8935 |
33.0 |
-0.5 |
0.463 |
0 |
0 |
0 |
0.000 |
29 |
121 |
|
N |
2 |
1 |
7054 |
◊ |
A |
x,-y,-z+1 |
4_556 |
5 |
4 |
8643 |
30.7 |
0.0 |
0.680 |
0 |
0 |
0 |
0.000 |
30 |
122 |
|
[CD]I:201 |
1 |
1 |
112 |
◊ |
I |
x,y,z |
1_555 |
6 |
2 |
8713 |
25.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
123 |
|
[CD]I:201 |
1 |
1 |
112 |
◊ |
M |
x,y,z |
1_555 |
6 |
1 |
8582 |
20.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
22.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
31 |
124 |
|
F |
3 |
1 |
7065 |
◊ |
[CD]P:201 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
24.9 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.022 |
125 |
|
[CD]P:201 |
1 |
1 |
112 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
7601 |
12.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.022 |
Average: |
18.6 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.022 |
32 |
126 |
|
E |
4 |
2 |
8641 |
◊ |
[CD]P:201 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
24.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.038 |
33 |
127 |
|
H |
2 |
1 |
8935 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8643 |
16.4 |
-0.2 |
0.503 |
0 |
0 |
0 |
0.000 |
128 |
|
H |
3 |
1 |
8935 |
◊ |
P |
x-1/2,y-1/2,z |
5_445 |
2 |
1 |
8814 |
14.9 |
-0.2 |
0.508 |
0 |
0 |
0 |
0.000 |
129 |
|
L |
2 |
1 |
8785 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
8849 |
13.2 |
-0.2 |
0.533 |
0 |
0 |
0 |
0.000 |
130 |
|
E |
2 |
1 |
8641 |
◊ |
M |
x-1/2,y-1/2,z |
5_445 |
3 |
1 |
8582 |
11.6 |
-0.2 |
0.549 |
0 |
0 |
0 |
0.000 |
131 |
|
I |
2 |
1 |
8713 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
8643 |
10.9 |
-0.1 |
0.597 |
0 |
0 |
0 |
0.000 |
132 |
|
E |
1 |
1 |
8641 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
8849 |
9.9 |
-0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
Average: |
12.8 |
-0.1 |
0.553 |
0 |
0 |
0 |
0.000 |
34 |
133 |
|
P |
3 |
1 |
8814 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
8713 |
13.4 |
-0.3 |
0.501 |
0 |
0 |
0 |
0.000 |
134 |
|
M |
2 |
1 |
8582 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
8785 |
13.1 |
-0.2 |
0.539 |
0 |
0 |
0 |
0.000 |
Average: |
13.3 |
-0.2 |
0.520 |
0 |
0 |
0 |
0.000 |
35 |
135 |
|
[CD]E:202 |
1 |
1 |
112 |
◊ |
[CD]P:201 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
5.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
36 |
136 |
|
[CD]E:201 |
1 |
1 |
112 |
◊ |
[CD]P:201 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
5.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.015 |
37 |
137 |
|
G |
2 |
1 |
7568 |
◊ |
E |
-x-1,y,-z+3/2 |
3_456 |
1 |
1 |
8641 |
3.9 |
-0.0 |
0.572 |
0 |
0 |
0 |
0.000 |
38 |
138 |
|
[CD]H:201 |
1 |
1 |
112 |
◊ |
[CD]D:204 |
x,y,z |
1_555 |
1 |
1 |
112 |
2.7 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.009 |
39 |
139 |
|
[CD]M:202 |
1 |
1 |
112 |
◊ |
[CD]I:204 |
x,y,z |
1_555 |
1 |
1 |
112 |
2.5 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.010 |
40 |
140 |
|
[CD]I:201 |
1 |
1 |
112 |
f |
A |
x,-y,-z+1 |
4_556 |
1 |
1 |
8643 |
0.7 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.001 |
41 |
141 |
|
[CD]E:205 |
1 |
1 |
112 |
◊ |
[CD]P:202 |
x-1/2,y-1/2,z |
5_445 |
1 |
1 |
112 |
0.2 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
|