| ## |
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 |
|
[HEM]P:1407 |
43 |
1 |
850 |
f |
P |
x,y,z |
1_555 |
84 |
34 |
17231 |
624.1 |
-24.6 |
0.351 |
8 |
0 |
0 |
0.105 |
2 |
|
[HEM]F:1407 |
43 |
1 |
845 |
f |
F |
x,y,z |
1_555 |
80 |
33 |
16671 |
622.2 |
-26.2 |
0.185 |
7 |
0 |
0 |
0.105 |
3 |
|
[HEM]M:1407 |
43 |
1 |
843 |
f |
M |
x,y,z |
1_555 |
77 |
31 |
17033 |
621.7 |
-25.0 |
0.256 |
8 |
0 |
0 |
0.105 |
4 |
|
[HEM]O:1407 |
43 |
1 |
842 |
f |
O |
x,y,z |
1_555 |
80 |
32 |
17198 |
621.5 |
-25.4 |
0.256 |
7 |
0 |
0 |
0.105 |
5 |
|
[HEM]B:1407 |
43 |
1 |
840 |
f |
B |
x,y,z |
1_555 |
85 |
33 |
16654 |
620.7 |
-25.8 |
0.216 |
7 |
0 |
0 |
0.105 |
6 |
|
[HEM]A:1407 |
43 |
1 |
837 |
f |
A |
x,y,z |
1_555 |
82 |
33 |
16856 |
620.4 |
-25.9 |
0.210 |
7 |
0 |
0 |
0.105 |
7 |
|
[HEM]H:1407 |
43 |
1 |
847 |
f |
H |
x,y,z |
1_555 |
81 |
33 |
16790 |
619.7 |
-26.0 |
0.204 |
7 |
0 |
0 |
0.105 |
8 |
|
[HEM]N:1407 |
43 |
1 |
837 |
f |
N |
x,y,z |
1_555 |
85 |
34 |
16949 |
619.3 |
-26.1 |
0.194 |
7 |
0 |
0 |
0.105 |
9 |
|
[HEM]J:1407 |
43 |
1 |
842 |
f |
J |
x,y,z |
1_555 |
83 |
34 |
16849 |
619.2 |
-24.0 |
0.366 |
7 |
0 |
0 |
0.105 |
10 |
|
[HEM]E:1407 |
43 |
1 |
844 |
f |
E |
x,y,z |
1_555 |
84 |
34 |
16802 |
617.1 |
-25.4 |
0.249 |
7 |
0 |
0 |
0.105 |
11 |
|
[HEM]I:1407 |
43 |
1 |
843 |
f |
I |
x,y,z |
1_555 |
80 |
32 |
16589 |
616.7 |
-26.0 |
0.189 |
7 |
0 |
0 |
0.105 |
12 |
|
[HEM]D:1407 |
43 |
1 |
833 |
f |
D |
x,y,z |
1_555 |
83 |
33 |
16733 |
615.2 |
-26.3 |
0.167 |
7 |
0 |
0 |
0.105 |
13 |
|
[HEM]L:1407 |
43 |
1 |
833 |
f |
L |
x,y,z |
1_555 |
83 |
34 |
17103 |
612.8 |
-26.0 |
0.207 |
7 |
0 |
0 |
0.105 |
14 |
|
[HEM]K:1407 |
43 |
1 |
839 |
f |
K |
x,y,z |
1_555 |
79 |
32 |
16629 |
612.4 |
-25.7 |
0.200 |
7 |
0 |
0 |
0.105 |
15 |
|
[HEM]G:1407 |
43 |
1 |
849 |
f |
G |
x,y,z |
1_555 |
80 |
32 |
16642 |
592.7 |
-25.1 |
0.158 |
7 |
0 |
0 |
0.105 |
16 |
|
[HEM]C:1407 |
43 |
1 |
842 |
f |
C |
x,y,z |
1_555 |
80 |
33 |
16678 |
586.0 |
-24.9 |
0.169 |
7 |
0 |
0 |
0.105 |
| Average: |
615.1 |
-25.5 |
0.224 |
7 |
0 |
0 |
0.105 |
| 2 |
17 |
|
O |
70 |
16 |
17198 |
◊ |
D |
x,y,z |
1_555 |
57 |
18 |
16733 |
602.4 |
-2.5 |
0.637 |
4 |
6 |
0 |
0.000 |
| 3 |
18 |
|
L |
56 |
15 |
17103 |
◊ |
B |
x,y,z |
1_555 |
55 |
17 |
16654 |
553.3 |
-0.8 |
0.736 |
4 |
9 |
0 |
0.000 |
19 |
|
G |
60 |
16 |
16642 |
◊ |
A |
x,y,z |
1_555 |
55 |
14 |
16856 |
527.3 |
-1.0 |
0.721 |
5 |
6 |
0 |
0.000 |
20 |
|
A |
52 |
16 |
16856 |
◊ |
K |
x-1,y,z |
1_455 |
53 |
15 |
16629 |
494.2 |
-1.2 |
0.692 |
4 |
8 |
0 |
0.000 |
21 |
|
F |
50 |
16 |
16671 |
◊ |
D |
x,y,z |
1_555 |
53 |
14 |
16733 |
487.1 |
-0.7 |
0.735 |
4 |
8 |
0 |
0.000 |
22 |
|
F |
48 |
12 |
16671 |
◊ |
C |
x,y-1,z |
1_545 |
49 |
16 |
16678 |
453.9 |
-1.8 |
0.643 |
3 |
6 |
0 |
0.000 |
| Average: |
503.2 |
-1.1 |
0.705 |
4 |
7 |
0 |
0.000 |
| 4 |
23 |
|
J |
53 |
16 |
16849 |
◊ |
N |
x-1,y,z |
1_455 |
53 |
15 |
16949 |
516.6 |
-0.8 |
0.727 |
3 |
4 |
0 |
0.000 |
24 |
|
H |
55 |
17 |
16790 |
◊ |
G |
x,y-1,z |
1_545 |
53 |
14 |
16642 |
487.1 |
-0.5 |
0.761 |
3 |
3 |
0 |
0.000 |
25 |
|
I |
52 |
13 |
16589 |
◊ |
E |
x,y,z |
1_555 |
51 |
16 |
16802 |
477.6 |
-0.6 |
0.743 |
4 |
6 |
0 |
0.000 |
26 |
|
P |
57 |
15 |
17231 |
◊ |
M |
x,y,z |
1_555 |
48 |
15 |
17033 |
468.0 |
-1.7 |
0.661 |
4 |
4 |
0 |
0.000 |
27 |
|
K |
51 |
15 |
16629 |
◊ |
B |
x,y,z |
1_555 |
52 |
15 |
16654 |
467.2 |
-0.4 |
0.744 |
3 |
3 |
0 |
0.000 |
28 |
|
C |
44 |
11 |
16678 |
◊ |
I |
x-1,y,z |
1_455 |
46 |
14 |
16589 |
436.5 |
-2.1 |
0.581 |
3 |
5 |
0 |
0.000 |
| Average: |
475.5 |
-1.0 |
0.703 |
3 |
4 |
0 |
0.000 |
| 5 |
29 |
|
O |
53 |
16 |
17198 |
◊ |
G |
x,y,z |
1_555 |
49 |
11 |
16642 |
506.0 |
1.0 |
0.559 |
8 |
4 |
0 |
0.000 |
30 |
|
J |
49 |
18 |
16849 |
◊ |
D |
x,y,z |
1_555 |
48 |
12 |
16733 |
446.4 |
0.9 |
0.770 |
6 |
4 |
0 |
0.000 |
| Average: |
476.2 |
0.9 |
0.665 |
7 |
4 |
0 |
0.000 |
| 6 |
31 |
|
M |
55 |
21 |
17033 |
◊ |
J |
x,y,z |
1_555 |
49 |
13 |
16849 |
489.9 |
-1.5 |
0.447 |
6 |
5 |
0 |
0.000 |
32 |
|
N |
54 |
18 |
16949 |
◊ |
I |
x,y-1,z+1 |
1_546 |
51 |
12 |
16589 |
479.1 |
-0.5 |
0.634 |
6 |
4 |
0 |
0.000 |
33 |
|
P |
48 |
16 |
17231 |
◊ |
N |
x-1,y+1,z |
1_465 |
50 |
12 |
16949 |
477.7 |
-0.6 |
0.617 |
5 |
3 |
0 |
0.000 |
34 |
|
C |
49 |
12 |
16678 |
◊ |
H |
x-1,y+1,z |
1_465 |
52 |
17 |
16790 |
476.1 |
0.3 |
0.684 |
6 |
3 |
0 |
0.000 |
35 |
|
O |
50 |
12 |
17198 |
◊ |
K |
x,y,z |
1_555 |
46 |
15 |
16629 |
462.1 |
-1.6 |
0.538 |
6 |
4 |
0 |
0.000 |
36 |
|
F |
52 |
18 |
16671 |
◊ |
K |
x-1,y,z |
1_455 |
52 |
12 |
16629 |
462.1 |
-2.2 |
0.477 |
6 |
4 |
0 |
0.000 |
37 |
|
E |
48 |
16 |
16802 |
◊ |
B |
x,y,z |
1_555 |
51 |
13 |
16654 |
454.9 |
-0.4 |
0.599 |
6 |
3 |
0 |
0.000 |
38 |
|
P |
50 |
12 |
17231 |
◊ |
G |
x,y,z |
1_555 |
51 |
18 |
16642 |
453.8 |
-1.4 |
0.543 |
5 |
4 |
0 |
0.000 |
39 |
|
M |
49 |
12 |
17033 |
◊ |
B |
x-1,y,z+1 |
1_456 |
51 |
15 |
16654 |
452.2 |
-1.7 |
0.398 |
6 |
4 |
0 |
0.000 |
40 |
|
C |
46 |
16 |
16678 |
◊ |
A |
x,y,z |
1_555 |
52 |
11 |
16856 |
447.6 |
-0.1 |
0.645 |
6 |
4 |
0 |
0.000 |
41 |
|
H |
48 |
12 |
16790 |
◊ |
D |
x,y,z |
1_555 |
45 |
15 |
16733 |
442.2 |
-0.8 |
0.574 |
6 |
4 |
0 |
0.000 |
42 |
|
E |
49 |
11 |
16802 |
◊ |
A |
x,y,z |
1_555 |
45 |
15 |
16856 |
439.5 |
-0.5 |
0.620 |
6 |
3 |
0 |
0.000 |
43 |
|
L |
48 |
11 |
17103 |
◊ |
I |
x,y-1,z |
1_545 |
54 |
17 |
16589 |
438.2 |
-1.0 |
0.677 |
6 |
4 |
0 |
0.000 |
44 |
|
L |
45 |
15 |
17103 |
◊ |
F |
x,y,z |
1_555 |
46 |
12 |
16671 |
430.3 |
-1.3 |
0.537 |
6 |
3 |
0 |
0.000 |
| Average: |
457.5 |
-0.9 |
0.571 |
6 |
4 |
0 |
0.000 |
| 7 |
45 |
|
[17Q]G:1410 |
21 |
1 |
540 |
f |
G |
x,y,z |
1_555 |
43 |
21 |
16642 |
374.6 |
-0.3 |
0.203 |
0 |
0 |
0 |
0.001 |
| 8 |
46 |
|
[17Q]C:1410 |
21 |
1 |
550 |
f |
C |
x,y,z |
1_555 |
44 |
23 |
16678 |
373.1 |
-0.0 |
0.202 |
0 |
0 |
0 |
0.000 |
| 9 |
47 |
|
L |
37 |
17 |
17103 |
◊ |
J |
x,y,z-1 |
1_554 |
39 |
13 |
16849 |
322.1 |
-0.9 |
0.674 |
2 |
1 |
0 |
0.000 |
| 10 |
48 |
|
E |
36 |
10 |
16802 |
◊ |
P |
x,y,z-1 |
1_554 |
35 |
14 |
17231 |
301.2 |
-0.0 |
0.747 |
2 |
0 |
0 |
0.000 |
| 11 |
49 |
|
N |
34 |
16 |
16949 |
◊ |
H |
x,y,z |
1_555 |
37 |
10 |
16790 |
283.5 |
-0.5 |
0.698 |
1 |
3 |
0 |
0.000 |
| 12 |
50 |
|
G |
32 |
10 |
16642 |
◊ |
D |
x,y,z |
1_555 |
33 |
10 |
16733 |
275.0 |
-2.0 |
0.486 |
4 |
1 |
0 |
0.000 |
51 |
|
A |
30 |
9 |
16856 |
◊ |
I |
x-1,y,z |
1_455 |
32 |
9 |
16589 |
242.8 |
-2.3 |
0.383 |
2 |
0 |
0 |
0.000 |
| Average: |
258.9 |
-2.2 |
0.435 |
3 |
1 |
0 |
0.000 |
| 13 |
52 |
|
A |
28 |
9 |
16856 |
◊ |
O |
x-1,y,z |
1_455 |
34 |
13 |
17198 |
269.4 |
-1.6 |
0.484 |
0 |
0 |
0 |
0.000 |
53 |
|
C |
31 |
12 |
16678 |
◊ |
K |
x-1,y+1,z |
1_465 |
27 |
11 |
16629 |
230.4 |
-1.7 |
0.513 |
2 |
1 |
0 |
0.000 |
54 |
|
G |
25 |
8 |
16642 |
◊ |
E |
x,y,z |
1_555 |
26 |
10 |
16802 |
204.5 |
-3.3 |
0.261 |
1 |
0 |
0 |
0.000 |
55 |
|
F |
29 |
11 |
16671 |
◊ |
B |
x,y,z |
1_555 |
19 |
6 |
16654 |
203.2 |
-2.0 |
0.415 |
0 |
0 |
0 |
0.000 |
56 |
|
H |
28 |
11 |
16790 |
◊ |
F |
x,y,z |
1_555 |
24 |
8 |
16671 |
197.6 |
-1.8 |
0.382 |
2 |
0 |
0 |
0.000 |
| Average: |
221.0 |
-2.1 |
0.411 |
1 |
0 |
0 |
0.000 |
| 14 |
57 |
|
L |
27 |
10 |
17103 |
◊ |
C |
x,y-1,z |
1_545 |
39 |
12 |
16678 |
250.9 |
-1.9 |
0.504 |
0 |
0 |
0 |
0.000 |
| 15 |
58 |
|
H |
30 |
11 |
16790 |
◊ |
P |
x,y-1,z |
1_545 |
25 |
12 |
17231 |
233.3 |
-2.2 |
0.376 |
0 |
0 |
0 |
0.000 |
| 16 |
59 |
|
M |
20 |
7 |
17033 |
◊ |
A |
x,y,z |
1_555 |
26 |
8 |
16856 |
213.0 |
-2.9 |
0.297 |
1 |
0 |
0 |
0.000 |
| 17 |
60 |
|
K |
25 |
9 |
16629 |
◊ |
I |
x,y,z |
1_555 |
24 |
8 |
16589 |
202.2 |
-1.8 |
0.473 |
0 |
1 |
0 |
0.000 |
61 |
|
D |
17 |
6 |
16733 |
◊ |
A |
x,y,z |
1_555 |
19 |
7 |
16856 |
150.5 |
0.8 |
0.767 |
1 |
1 |
0 |
0.000 |
62 |
|
I |
16 |
7 |
16589 |
◊ |
G |
x,y,z |
1_555 |
18 |
6 |
16642 |
133.2 |
0.4 |
0.653 |
1 |
2 |
0 |
0.000 |
| Average: |
162.0 |
-0.2 |
0.631 |
1 |
1 |
0 |
0.000 |
| 18 |
63 |
|
M |
25 |
9 |
17033 |
◊ |
K |
x-1,y,z+1 |
1_456 |
23 |
8 |
16629 |
201.5 |
-1.0 |
0.280 |
1 |
0 |
0 |
0.000 |
| 19 |
64 |
|
M |
28 |
9 |
17033 |
◊ |
O |
x-1,y,z |
1_455 |
23 |
12 |
17198 |
197.2 |
0.1 |
0.708 |
1 |
4 |
0 |
0.000 |
| 20 |
65 |
|
F |
22 |
7 |
16671 |
◊ |
G |
x,y-1,z |
1_545 |
19 |
8 |
16642 |
173.1 |
0.0 |
0.710 |
1 |
2 |
0 |
0.000 |
66 |
|
D |
21 |
7 |
16733 |
◊ |
B |
x,y,z |
1_555 |
19 |
6 |
16654 |
162.8 |
0.9 |
0.705 |
1 |
1 |
0 |
0.000 |
67 |
|
C |
17 |
6 |
16678 |
◊ |
B |
x-1,y+1,z |
1_465 |
17 |
7 |
16654 |
156.5 |
1.2 |
0.811 |
0 |
0 |
0 |
0.000 |
| Average: |
164.2 |
0.7 |
0.742 |
1 |
1 |
0 |
0.000 |
| 21 |
68 |
|
L |
25 |
7 |
17103 |
◊ |
O |
x,y,z-1 |
1_554 |
19 |
7 |
17198 |
167.6 |
-2.1 |
0.415 |
0 |
0 |
0 |
0.000 |
69 |
|
O |
16 |
5 |
17198 |
◊ |
N |
x,y,z |
1_555 |
16 |
7 |
16949 |
135.0 |
-0.3 |
0.656 |
1 |
0 |
0 |
0.000 |
| Average: |
151.3 |
-1.2 |
0.536 |
1 |
0 |
0 |
0.000 |
| 22 |
70 |
|
P |
23 |
8 |
17231 |
◊ |
K |
x-1,y,z+1 |
1_456 |
21 |
6 |
16629 |
167.3 |
-2.0 |
0.423 |
0 |
0 |
0 |
0.000 |
| 23 |
71 |
|
M |
19 |
7 |
17033 |
◊ |
H |
x-1,y+1,z |
1_465 |
16 |
6 |
16790 |
157.7 |
-1.2 |
0.458 |
1 |
0 |
0 |
0.000 |
72 |
|
H |
17 |
5 |
16790 |
◊ |
E |
x,y-1,z+1 |
1_546 |
15 |
7 |
16802 |
145.8 |
-2.1 |
0.302 |
0 |
0 |
0 |
0.000 |
| Average: |
151.7 |
-1.6 |
0.380 |
1 |
0 |
0 |
0.000 |
| 24 |
73 |
|
J |
14 |
6 |
16849 |
◊ |
E |
x,y-1,z+1 |
1_546 |
17 |
5 |
16802 |
143.3 |
-2.4 |
0.256 |
0 |
0 |
0 |
0.000 |
| 25 |
74 |
|
F |
15 |
7 |
16671 |
◊ |
N |
x-1,y,z |
1_455 |
18 |
7 |
16949 |
138.6 |
0.5 |
0.745 |
0 |
0 |
0 |
0.000 |
| 26 |
75 |
|
L |
15 |
7 |
17103 |
◊ |
P |
x,y,z-1 |
1_554 |
18 |
6 |
17231 |
130.6 |
-2.6 |
0.259 |
0 |
0 |
0 |
0.000 |
| 27 |
76 |
|
J |
21 |
8 |
16849 |
◊ |
P |
x,y-1,z |
1_545 |
16 |
6 |
17231 |
128.5 |
-0.8 |
0.546 |
1 |
0 |
0 |
0.000 |
| 28 |
77 |
|
[SO4]D:1408 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
20 |
9 |
16733 |
106.6 |
-15.4 |
0.813 |
4 |
0 |
0 |
0.037 |
| 29 |
78 |
|
[SO4]I:1408 |
5 |
1 |
188 |
f |
I |
x,y,z |
1_555 |
18 |
10 |
16589 |
101.5 |
-15.1 |
0.739 |
4 |
0 |
0 |
0.037 |
| 30 |
79 |
|
[SO4]O:1409 |
5 |
1 |
186 |
f |
O |
x,y,z |
1_555 |
15 |
7 |
17198 |
98.1 |
-14.1 |
0.774 |
3 |
0 |
0 |
0.028 |
| 31 |
80 |
|
B |
12 |
4 |
16654 |
◊ |
P |
x,y,z-1 |
1_554 |
10 |
2 |
17231 |
93.2 |
-0.1 |
0.423 |
1 |
0 |
0 |
0.000 |
| 32 |
81 |
|
[SO4]O:1408 |
5 |
1 |
187 |
f |
O |
x,y,z |
1_555 |
15 |
4 |
17198 |
89.2 |
-9.5 |
0.972 |
4 |
0 |
0 |
0.020 |
| 33 |
82 |
|
J |
13 |
5 |
16849 |
◊ |
C |
x,y-1,z+1 |
1_546 |
10 |
3 |
16678 |
86.0 |
-0.4 |
0.580 |
0 |
0 |
0 |
0.000 |
| 34 |
83 |
|
M |
12 |
8 |
17033 |
◊ |
N |
x-1,y+1,z |
1_465 |
8 |
6 |
16949 |
81.3 |
-1.4 |
0.256 |
0 |
0 |
0 |
0.000 |
84 |
|
L |
7 |
5 |
17103 |
◊ |
E |
x,y-1,z |
1_545 |
14 |
7 |
16802 |
68.2 |
-0.6 |
0.493 |
0 |
0 |
0 |
0.000 |
85 |
|
J |
11 |
7 |
16849 |
◊ |
I |
x-1,y-1,z+1 |
1_446 |
5 |
4 |
16589 |
64.0 |
-0.3 |
0.263 |
0 |
0 |
0 |
0.000 |
| Average: |
71.2 |
-0.8 |
0.337 |
0 |
0 |
0 |
0.000 |
| 35 |
86 |
|
[17Q]C:1410 |
6 |
1 |
550 |
f |
[HEM]C:1407 |
x,y,z |
1_555 |
22 |
1 |
842 |
79.1 |
1.6 |
0.930 |
0 |
0 |
0 |
0.000 |
| 36 |
87 |
|
C |
10 |
4 |
16678 |
f |
[SO4]H:1408 |
x-1,y+1,z |
1_465 |
4 |
1 |
187 |
76.0 |
-10.3 |
0.899 |
1 |
0 |
0 |
0.029 |
| 37 |
88 |
|
[17Q]G:1410 |
6 |
1 |
540 |
f |
[HEM]G:1407 |
x,y,z |
1_555 |
20 |
1 |
849 |
75.6 |
1.6 |
0.938 |
0 |
0 |
0 |
0.000 |
| 38 |
89 |
|
[SO4]H:1409 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
9 |
4 |
16790 |
74.9 |
-8.8 |
0.958 |
3 |
0 |
0 |
0.026 |
| 39 |
90 |
|
[SO4]B:1408 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16654 |
74.1 |
-9.3 |
0.925 |
4 |
0 |
0 |
0.028 |
| 40 |
91 |
|
L |
10 |
4 |
17103 |
f |
[SO4]I:1409 |
x,y-1,z |
1_545 |
4 |
1 |
186 |
70.3 |
-10.0 |
0.859 |
2 |
0 |
0 |
0.027 |
| 41 |
92 |
|
[SO4]J:1408 |
4 |
1 |
187 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
16849 |
68.0 |
-8.9 |
0.779 |
1 |
0 |
0 |
0.026 |
| 42 |
93 |
|
[SO4]F:1408 |
5 |
1 |
186 |
f |
K |
x-1,y,z |
1_455 |
11 |
3 |
16629 |
66.2 |
-8.1 |
0.911 |
3 |
0 |
0 |
0.025 |
| 43 |
94 |
|
M |
8 |
4 |
17033 |
f |
[SO4]B:1409 |
x-1,y,z+1 |
1_456 |
5 |
1 |
185 |
65.9 |
-7.5 |
0.964 |
3 |
0 |
0 |
0.024 |
| 44 |
95 |
|
[SO4]A:1408 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
16802 |
65.2 |
-7.4 |
0.937 |
1 |
0 |
0 |
0.022 |
| 45 |
96 |
|
H |
12 |
6 |
16790 |
◊ |
O |
x,y-1,z |
1_545 |
9 |
5 |
17198 |
53.9 |
-0.2 |
0.624 |
0 |
0 |
0 |
0.000 |
97 |
|
N |
8 |
5 |
16949 |
◊ |
E |
x,y-1,z+1 |
1_546 |
10 |
5 |
16802 |
48.9 |
-0.1 |
0.652 |
0 |
0 |
0 |
0.000 |
| Average: |
51.4 |
-0.1 |
0.638 |
0 |
0 |
0 |
0.000 |
| 46 |
98 |
|
[SO4]H:1408 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
16790 |
53.7 |
-6.1 |
0.930 |
2 |
0 |
0 |
0.000 |
| 47 |
99 |
|
[SO4]O:1409 |
5 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
16642 |
53.3 |
-6.6 |
0.904 |
0 |
0 |
0 |
0.000 |
| 48 |
100 |
|
[SO4]F:1408 |
4 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
16671 |
52.4 |
-7.2 |
0.777 |
1 |
0 |
0 |
0.000 |
| 49 |
101 |
|
[SO4]A:1408 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
16856 |
51.9 |
-6.4 |
0.938 |
2 |
0 |
0 |
0.000 |
| 50 |
102 |
|
[SO4]I:1409 |
4 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
7 |
2 |
16589 |
51.8 |
-6.1 |
0.910 |
2 |
0 |
0 |
0.000 |
| 51 |
103 |
|
[SO4]B:1409 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
16654 |
50.6 |
-6.5 |
0.739 |
2 |
0 |
0 |
0.000 |
| 52 |
104 |
|
[SO4]B:1408 |
4 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
7 |
2 |
16802 |
49.3 |
-6.5 |
0.716 |
2 |
0 |
0 |
0.000 |
| 53 |
105 |
|
C |
10 |
4 |
16678 |
◊ |
N |
x-1,y+1,z |
1_465 |
6 |
3 |
16949 |
49.0 |
-0.8 |
0.447 |
0 |
0 |
0 |
0.000 |
| 54 |
106 |
|
[SO4]J:1408 |
4 |
1 |
187 |
◊ |
M |
x,y,z |
1_555 |
7 |
2 |
17033 |
47.6 |
-6.0 |
0.697 |
2 |
0 |
0 |
0.000 |
| 55 |
107 |
|
L |
8 |
2 |
17103 |
◊ |
[SO4]I:1408 |
x,y-1,z |
1_545 |
5 |
1 |
188 |
47.5 |
-6.3 |
0.757 |
0 |
0 |
0 |
0.000 |
| 56 |
108 |
|
[SO4]H:1409 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
16733 |
47.3 |
-4.7 |
0.963 |
4 |
0 |
0 |
0.000 |
| 57 |
109 |
|
[SO4]D:1408 |
4 |
1 |
188 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
16790 |
45.6 |
-5.7 |
0.801 |
0 |
0 |
0 |
0.000 |
| 58 |
110 |
|
J |
2 |
1 |
16849 |
◊ |
O |
x-1,y,z |
1_455 |
2 |
1 |
17198 |
18.4 |
0.2 |
0.449 |
0 |
0 |
0 |
0.000 |
| 59 |
111 |
|
[SO4]O:1408 |
1 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
16733 |
16.4 |
-1.8 |
0.844 |
0 |
0 |
0 |
0.000 |
| 60 |
112 |
|
L |
2 |
2 |
17103 |
◊ |
D |
x,y,z-1 |
1_554 |
6 |
3 |
16733 |
16.0 |
-0.1 |
0.607 |
0 |
0 |
0 |
0.000 |
| 61 |
113 |
|
B |
1 |
1 |
16654 |
◊ |
I |
x,y-1,z |
1_545 |
1 |
1 |
16589 |
13.6 |
0.5 |
0.914 |
0 |
0 |
0 |
0.000 |
114 |
|
K |
3 |
1 |
16629 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
16733 |
8.3 |
0.1 |
0.710 |
0 |
0 |
0 |
0.000 |
115 |
|
F |
1 |
1 |
16671 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
16856 |
7.4 |
0.2 |
0.859 |
0 |
0 |
0 |
0.000 |
116 |
|
G |
2 |
2 |
16642 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16678 |
3.4 |
0.0 |
0.651 |
0 |
0 |
0 |
0.000 |
| Average: |
8.2 |
0.2 |
0.783 |
0 |
0 |
0 |
0.000 |
| 62 |
117 |
|
H |
1 |
1 |
16790 |
◊ |
I |
x,y-1,z |
1_545 |
1 |
1 |
16589 |
8.2 |
-0.3 |
0.231 |
0 |
0 |
0 |
0.000 |
| 63 |
118 |
|
N |
2 |
2 |
16949 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
16733 |
7.9 |
-0.3 |
0.291 |
0 |
0 |
0 |
0.000 |
| 64 |
119 |
|
J |
3 |
2 |
16849 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
16671 |
3.7 |
-0.0 |
0.635 |
0 |
0 |
0 |
0.000 |
|