| ## |
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 |
391 |
97 |
16270 |
◊ |
R |
x,y,z |
1_555 |
394 |
96 |
17556 |
3614.2 |
-60.9 |
0.769 |
34 |
8 |
0 |
0.391 |
2 |
|
M |
385 |
96 |
16253 |
◊ |
L |
x,y,z |
1_555 |
392 |
95 |
17500 |
3600.5 |
-61.8 |
0.736 |
31 |
8 |
0 |
0.391 |
| Average: |
3607.3 |
-61.3 |
0.752 |
33 |
8 |
0 |
0.391 |
| 2 |
3 |
|
H |
189 |
56 |
15287 |
◊ |
M |
x,y,z |
1_555 |
157 |
41 |
16253 |
1755.4 |
-12.0 |
0.863 |
28 |
15 |
0 |
0.392 |
4 |
|
T |
190 |
56 |
15338 |
◊ |
S |
x,y,z |
1_555 |
161 |
40 |
16270 |
1744.3 |
-12.9 |
0.807 |
22 |
18 |
0 |
0.392 |
| Average: |
1749.8 |
-12.4 |
0.835 |
25 |
17 |
0 |
0.392 |
| 3 |
5 |
|
T |
180 |
54 |
15338 |
◊ |
R |
x,y,z |
1_555 |
148 |
36 |
17556 |
1440.2 |
-19.2 |
0.634 |
14 |
1 |
0 |
0.407 |
6 |
|
H |
178 |
55 |
15287 |
◊ |
L |
x,y,z |
1_555 |
153 |
37 |
17500 |
1420.4 |
-16.0 |
0.782 |
14 |
0 |
0 |
0.407 |
| Average: |
1430.3 |
-17.6 |
0.708 |
14 |
1 |
0 |
0.407 |
| 4 |
7 |
|
[HEM]D:2009 |
43 |
1 |
846 |
cf |
D |
x,y,z |
1_555 |
84 |
31 |
7259 |
601.6 |
-25.5 |
0.134 |
6 |
0 |
0 |
0.318 |
8 |
|
[HEM]C:1009 |
43 |
1 |
853 |
cf |
C |
x,y,z |
1_555 |
81 |
30 |
7245 |
591.2 |
-26.1 |
0.087 |
6 |
0 |
0 |
0.318 |
| Average: |
596.4 |
-25.8 |
0.110 |
6 |
0 |
0 |
0.318 |
| 5 |
9 |
|
[BCL]S:2003 |
62 |
1 |
1364 |
f |
S |
x,y,z |
1_555 |
78 |
30 |
16270 |
588.8 |
-9.6 |
0.551 |
0 |
0 |
0 |
0.151 |
10 |
|
[BCL]M:1003 |
62 |
1 |
1378 |
f |
M |
x,y,z |
1_555 |
84 |
30 |
16253 |
585.5 |
-10.3 |
0.596 |
0 |
0 |
0 |
0.151 |
| Average: |
587.1 |
-9.9 |
0.573 |
0 |
0 |
0 |
0.151 |
| 6 |
11 |
|
[BCL]R:2002 |
59 |
1 |
1340 |
f |
R |
x,y,z |
1_555 |
83 |
27 |
17556 |
554.8 |
-10.1 |
0.554 |
2 |
0 |
0 |
0.186 |
12 |
|
[BCL]L:1002 |
58 |
1 |
1345 |
f |
L |
x,y,z |
1_555 |
89 |
27 |
17500 |
548.2 |
-9.9 |
0.598 |
2 |
0 |
0 |
0.186 |
| Average: |
551.5 |
-10.0 |
0.576 |
2 |
0 |
0 |
0.186 |
| 7 |
13 |
|
C |
60 |
19 |
7245 |
◊ |
M |
x-1,y,z |
1_455 |
60 |
17 |
16253 |
549.4 |
-4.5 |
0.615 |
3 |
0 |
0 |
0.000 |
14 |
|
D |
57 |
17 |
7259 |
◊ |
S |
x-1,y,z |
1_455 |
59 |
18 |
16270 |
515.5 |
-2.8 |
0.764 |
6 |
1 |
0 |
0.000 |
| Average: |
532.4 |
-3.7 |
0.690 |
5 |
1 |
0 |
0.000 |
| 8 |
15 |
|
[BPH]S:2006 |
51 |
1 |
1367 |
f |
R |
x,y,z |
1_555 |
86 |
28 |
17556 |
533.3 |
-6.5 |
0.784 |
1 |
0 |
0 |
0.120 |
16 |
|
[BPH]M:1006 |
50 |
1 |
1366 |
f |
L |
x,y,z |
1_555 |
88 |
28 |
17500 |
529.6 |
-6.5 |
0.779 |
1 |
0 |
0 |
0.120 |
| Average: |
531.5 |
-6.5 |
0.782 |
1 |
0 |
0 |
0.120 |
| 9 |
17 |
|
[U10]M:1008 |
34 |
1 |
944 |
f |
M |
x,y,z |
1_555 |
71 |
21 |
16253 |
469.9 |
-6.2 |
0.803 |
2 |
0 |
0 |
0.111 |
18 |
|
[U10]S:2008 |
36 |
1 |
937 |
f |
S |
x,y,z |
1_555 |
68 |
20 |
16270 |
460.7 |
-6.6 |
0.753 |
2 |
0 |
0 |
0.111 |
| Average: |
465.3 |
-6.4 |
0.778 |
2 |
0 |
0 |
0.111 |
| 10 |
19 |
|
[BPH]R:2005 |
42 |
1 |
1131 |
◊ |
S |
x,y,z |
1_555 |
63 |
20 |
16270 |
439.6 |
-3.8 |
0.672 |
1 |
0 |
0 |
0.021 |
20 |
|
[BPH]L:1005 |
42 |
1 |
1129 |
◊ |
M |
x,y,z |
1_555 |
69 |
20 |
16253 |
430.4 |
-3.8 |
0.720 |
1 |
0 |
0 |
0.021 |
| Average: |
435.0 |
-3.8 |
0.696 |
1 |
0 |
0 |
0.021 |
| 11 |
21 |
|
C |
46 |
11 |
7245 |
◊ |
M |
x,y,z |
1_555 |
42 |
11 |
16253 |
384.1 |
-1.3 |
0.714 |
5 |
1 |
0 |
0.000 |
22 |
|
D |
43 |
11 |
7259 |
◊ |
S |
x,y,z |
1_555 |
40 |
12 |
16270 |
382.2 |
-0.7 |
0.787 |
4 |
1 |
0 |
0.000 |
| Average: |
383.1 |
-1.0 |
0.750 |
5 |
1 |
0 |
0.000 |
| 12 |
23 |
|
[LDA]S:2011 |
15 |
1 |
511 |
f |
S |
x,y,z |
1_555 |
57 |
18 |
16270 |
331.7 |
-0.3 |
0.453 |
0 |
0 |
0 |
0.004 |
24 |
|
[LDA]M:1011 |
15 |
1 |
514 |
f |
M |
x,y,z |
1_555 |
53 |
18 |
16253 |
328.1 |
-0.3 |
0.430 |
0 |
0 |
0 |
0.004 |
| Average: |
329.9 |
-0.3 |
0.441 |
0 |
0 |
0 |
0.004 |
| 13 |
25 |
|
[BCL]R:2004 |
42 |
1 |
1204 |
f |
R |
x,y,z |
1_555 |
46 |
16 |
17556 |
326.4 |
-8.8 |
0.358 |
0 |
0 |
0 |
0.151 |
26 |
|
[BCL]L:1004 |
42 |
1 |
1196 |
f |
L |
x,y,z |
1_555 |
48 |
16 |
17500 |
325.1 |
-8.8 |
0.371 |
0 |
0 |
0 |
0.151 |
| Average: |
325.7 |
-8.8 |
0.365 |
0 |
0 |
0 |
0.151 |
| 14 |
27 |
|
[BCL]S:2001 |
30 |
1 |
960 |
f |
S |
x,y,z |
1_555 |
32 |
14 |
16270 |
269.1 |
-7.8 |
0.325 |
0 |
0 |
0 |
0.115 |
28 |
|
[BCL]M:1001 |
34 |
1 |
965 |
f |
M |
x,y,z |
1_555 |
32 |
14 |
16253 |
267.4 |
-7.3 |
0.423 |
0 |
0 |
0 |
0.115 |
| Average: |
268.3 |
-7.5 |
0.374 |
0 |
0 |
0 |
0.115 |
| 15 |
29 |
|
[BPH]R:2005 |
34 |
1 |
1131 |
f |
R |
x,y,z |
1_555 |
30 |
8 |
17556 |
262.2 |
-7.4 |
0.271 |
0 |
0 |
0 |
0.128 |
30 |
|
[BPH]L:1005 |
34 |
1 |
1129 |
f |
L |
x,y,z |
1_555 |
32 |
8 |
17500 |
260.1 |
-7.4 |
0.295 |
0 |
0 |
0 |
0.128 |
| Average: |
261.1 |
-7.4 |
0.283 |
0 |
0 |
0 |
0.128 |
| 16 |
31 |
|
C |
24 |
9 |
7245 |
◊ |
L |
x,y,z |
1_555 |
35 |
11 |
17500 |
261.0 |
-1.8 |
0.455 |
2 |
0 |
0 |
0.029 |
32 |
|
D |
26 |
11 |
7259 |
◊ |
R |
x,y,z |
1_555 |
36 |
11 |
17556 |
260.1 |
-1.6 |
0.481 |
1 |
0 |
0 |
0.029 |
| Average: |
260.6 |
-1.7 |
0.468 |
2 |
0 |
0 |
0.029 |
| 17 |
33 |
|
[BPH]M:1006 |
26 |
1 |
1366 |
f |
[BCL]L:1004 |
x,y,z |
1_555 |
38 |
1 |
1196 |
242.5 |
-1.6 |
0.669 |
0 |
0 |
0 |
0.032 |
34 |
|
[BPH]S:2006 |
25 |
1 |
1367 |
f |
[BCL]R:2004 |
x,y,z |
1_555 |
36 |
1 |
1204 |
240.6 |
-2.0 |
0.645 |
0 |
0 |
0 |
0.032 |
| Average: |
241.5 |
-1.8 |
0.657 |
0 |
0 |
0 |
0.032 |
| 18 |
35 |
|
[BCL]S:2001 |
28 |
1 |
960 |
◊ |
R |
x,y,z |
1_555 |
32 |
7 |
17556 |
234.4 |
-5.6 |
0.611 |
1 |
0 |
0 |
0.030 |
36 |
|
[BCL]M:1001 |
28 |
1 |
965 |
◊ |
L |
x,y,z |
1_555 |
30 |
7 |
17500 |
228.2 |
-5.2 |
0.600 |
1 |
0 |
0 |
0.030 |
| Average: |
231.3 |
-5.4 |
0.606 |
1 |
0 |
0 |
0.030 |
| 19 |
37 |
|
[BPH]M:1006 |
33 |
1 |
1366 |
◊ |
M |
x,y,z |
1_555 |
30 |
10 |
16253 |
220.5 |
-6.7 |
0.274 |
0 |
0 |
0 |
0.034 |
38 |
|
[BPH]S:2006 |
31 |
1 |
1367 |
◊ |
S |
x,y,z |
1_555 |
30 |
10 |
16270 |
215.9 |
-6.5 |
0.285 |
0 |
0 |
0 |
0.034 |
| Average: |
218.2 |
-6.6 |
0.279 |
0 |
0 |
0 |
0.034 |
| 20 |
39 |
|
R |
21 |
6 |
17556 |
◊ |
T |
x-1,y,z |
1_455 |
32 |
13 |
15338 |
217.8 |
1.6 |
0.960 |
4 |
1 |
0 |
0.000 |
40 |
|
L |
21 |
7 |
17500 |
◊ |
H |
x-1,y,z |
1_455 |
28 |
12 |
15287 |
198.6 |
1.5 |
0.951 |
3 |
1 |
0 |
0.000 |
| Average: |
208.2 |
1.6 |
0.956 |
4 |
1 |
0 |
0.000 |
| 21 |
41 |
|
[BCL]R:2004 |
27 |
1 |
1204 |
◊ |
S |
x,y,z |
1_555 |
30 |
11 |
16270 |
210.6 |
-2.5 |
0.626 |
0 |
0 |
0 |
0.012 |
42 |
|
[BCL]L:1004 |
27 |
1 |
1196 |
◊ |
M |
x,y,z |
1_555 |
29 |
9 |
16253 |
209.3 |
-2.3 |
0.616 |
0 |
0 |
0 |
0.012 |
| Average: |
209.9 |
-2.4 |
0.621 |
0 |
0 |
0 |
0.012 |
| 22 |
43 |
|
[LDA]M:1010 |
14 |
1 |
520 |
f |
M |
x,y,z |
1_555 |
29 |
10 |
16253 |
202.3 |
-2.1 |
0.167 |
0 |
0 |
0 |
0.035 |
44 |
|
[LDA]S:2010 |
14 |
1 |
516 |
f |
S |
x,y,z |
1_555 |
28 |
11 |
16270 |
202.3 |
-2.4 |
0.155 |
0 |
0 |
0 |
0.035 |
| Average: |
202.3 |
-2.2 |
0.161 |
0 |
0 |
0 |
0.035 |
| 23 |
45 |
|
[BPH]M:1006 |
34 |
1 |
1366 |
f |
[BCL]L:1002 |
x,y,z |
1_555 |
20 |
1 |
1345 |
188.1 |
0.5 |
0.791 |
0 |
0 |
0 |
0.000 |
46 |
|
[BPH]S:2006 |
34 |
1 |
1367 |
f |
[BCL]R:2002 |
x,y,z |
1_555 |
19 |
1 |
1340 |
187.1 |
0.2 |
0.785 |
0 |
0 |
0 |
0.000 |
| Average: |
187.6 |
0.3 |
0.788 |
0 |
0 |
0 |
0.000 |
| 24 |
47 |
|
[BPH]L:1005 |
30 |
1 |
1129 |
◊ |
[BCL]M:1003 |
x,y,z |
1_555 |
19 |
1 |
1378 |
181.4 |
-0.1 |
0.644 |
0 |
0 |
0 |
0.000 |
48 |
|
[BPH]R:2005 |
29 |
1 |
1131 |
◊ |
[BCL]S:2003 |
x,y,z |
1_555 |
20 |
1 |
1364 |
173.8 |
-0.2 |
0.642 |
0 |
0 |
0 |
0.000 |
| Average: |
177.6 |
-0.1 |
0.643 |
0 |
0 |
0 |
0.001 |
| 25 |
49 |
|
[BCL]L:1004 |
25 |
1 |
1196 |
f |
[BCL]L:1002 |
x,y,z |
1_555 |
25 |
1 |
1345 |
180.4 |
-0.9 |
0.670 |
0 |
0 |
0 |
0.019 |
50 |
|
[BCL]R:2004 |
24 |
1 |
1204 |
f |
[BCL]R:2002 |
x,y,z |
1_555 |
24 |
1 |
1340 |
178.8 |
-1.2 |
0.635 |
0 |
0 |
0 |
0.019 |
| Average: |
179.6 |
-1.0 |
0.653 |
0 |
0 |
0 |
0.019 |
| 26 |
51 |
|
[BCL]M:1001 |
20 |
1 |
965 |
f |
[BCL]M:1003 |
x,y,z |
1_555 |
27 |
1 |
1378 |
175.2 |
-1.9 |
0.705 |
0 |
0 |
0 |
0.029 |
52 |
|
[BCL]S:2001 |
17 |
1 |
960 |
f |
[BCL]S:2003 |
x,y,z |
1_555 |
26 |
1 |
1364 |
167.6 |
-1.7 |
0.678 |
0 |
0 |
0 |
0.029 |
| Average: |
171.4 |
-1.8 |
0.691 |
0 |
0 |
0 |
0.029 |
| 27 |
53 |
|
[BCL]M:1003 |
30 |
1 |
1378 |
◊ |
[BCL]L:1002 |
x,y,z |
1_555 |
31 |
1 |
1345 |
159.1 |
-3.9 |
0.576 |
0 |
0 |
0 |
0.020 |
54 |
|
[BCL]S:2003 |
30 |
1 |
1364 |
◊ |
[BCL]R:2002 |
x,y,z |
1_555 |
31 |
1 |
1340 |
158.8 |
-3.8 |
0.571 |
0 |
0 |
0 |
0.020 |
| Average: |
158.9 |
-3.9 |
0.574 |
0 |
0 |
0 |
0.020 |
| 28 |
55 |
|
[LDA]S:2010 |
11 |
1 |
516 |
◊ |
T |
x,y,z |
1_555 |
11 |
6 |
15338 |
136.6 |
-1.2 |
0.097 |
0 |
0 |
0 |
0.018 |
56 |
|
[LDA]M:1010 |
11 |
1 |
520 |
◊ |
H |
x,y,z |
1_555 |
11 |
6 |
15287 |
132.3 |
-1.1 |
0.105 |
0 |
0 |
0 |
0.018 |
| Average: |
134.4 |
-1.2 |
0.101 |
0 |
0 |
0 |
0.018 |
| 29 |
57 |
|
[BCL]S:2003 |
18 |
1 |
1364 |
◊ |
R |
x,y,z |
1_555 |
25 |
8 |
17556 |
134.1 |
-2.9 |
0.568 |
0 |
0 |
0 |
0.014 |
58 |
|
[BCL]M:1003 |
18 |
1 |
1378 |
◊ |
L |
x,y,z |
1_555 |
22 |
7 |
17500 |
125.2 |
-2.7 |
0.587 |
0 |
0 |
0 |
0.014 |
| Average: |
129.6 |
-2.8 |
0.577 |
0 |
0 |
0 |
0.014 |
| 30 |
59 |
|
[BPH]L:1005 |
13 |
1 |
1129 |
◊ |
[BCL]M:1001 |
x,y,z |
1_555 |
22 |
1 |
965 |
118.9 |
-1.1 |
0.560 |
0 |
0 |
0 |
0.006 |
60 |
|
[BPH]R:2005 |
11 |
1 |
1131 |
◊ |
[BCL]S:2001 |
x,y,z |
1_555 |
23 |
1 |
960 |
115.3 |
-1.1 |
0.540 |
0 |
0 |
0 |
0.006 |
| Average: |
117.1 |
-1.1 |
0.550 |
0 |
0 |
0 |
0.006 |
| 31 |
61 |
|
L |
13 |
5 |
17500 |
◊ |
M |
-x+3,y-1/2,-z |
2_845 |
14 |
4 |
16253 |
112.2 |
-2.0 |
0.545 |
0 |
0 |
0 |
0.000 |
| 32 |
62 |
|
[BCL]L:1002 |
19 |
1 |
1345 |
◊ |
M |
x,y,z |
1_555 |
15 |
6 |
16253 |
106.0 |
-2.4 |
0.533 |
0 |
0 |
0 |
0.012 |
63 |
|
[BCL]R:2002 |
19 |
1 |
1340 |
◊ |
S |
x,y,z |
1_555 |
15 |
6 |
16270 |
103.0 |
-2.4 |
0.529 |
0 |
0 |
0 |
0.012 |
| Average: |
104.5 |
-2.4 |
0.531 |
0 |
0 |
0 |
0.012 |
| 33 |
64 |
|
[LDA]S:2010 |
8 |
1 |
516 |
◊ |
[BCL]R:2004 |
x,y,z |
1_555 |
11 |
1 |
1204 |
94.9 |
1.6 |
0.454 |
0 |
0 |
0 |
0.000 |
65 |
|
[LDA]M:1010 |
9 |
1 |
520 |
◊ |
[BCL]L:1004 |
x,y,z |
1_555 |
12 |
1 |
1196 |
93.8 |
1.6 |
0.431 |
0 |
0 |
0 |
0.000 |
| Average: |
94.4 |
1.6 |
0.443 |
0 |
0 |
0 |
0.000 |
| 34 |
66 |
|
C |
10 |
4 |
7245 |
◊ |
L |
x-1,y,z |
1_455 |
8 |
3 |
17500 |
91.8 |
2.7 |
0.814 |
3 |
0 |
0 |
0.000 |
67 |
|
D |
11 |
5 |
7259 |
◊ |
R |
x-1,y,z |
1_455 |
9 |
3 |
17556 |
91.4 |
0.4 |
0.756 |
2 |
0 |
0 |
0.000 |
| Average: |
91.6 |
1.5 |
0.785 |
3 |
0 |
0 |
0.000 |
| 35 |
68 |
|
[LDA]M:1011 |
8 |
1 |
514 |
f |
[BCL]M:1001 |
x,y,z |
1_555 |
14 |
1 |
965 |
89.2 |
0.6 |
0.440 |
0 |
0 |
0 |
0.000 |
69 |
|
[LDA]S:2011 |
8 |
1 |
511 |
f |
[BCL]S:2001 |
x,y,z |
1_555 |
15 |
1 |
960 |
85.0 |
0.5 |
0.444 |
0 |
0 |
0 |
0.000 |
| Average: |
87.1 |
0.5 |
0.442 |
0 |
0 |
0 |
0.000 |
| 36 |
70 |
|
[U10]M:1008 |
10 |
1 |
944 |
◊ |
[BPH]M:1006 |
x,y,z |
1_555 |
6 |
1 |
1366 |
88.0 |
-2.3 |
0.458 |
0 |
0 |
0 |
0.012 |
71 |
|
[U10]S:2008 |
9 |
1 |
937 |
◊ |
[BPH]S:2006 |
x,y,z |
1_555 |
7 |
1 |
1367 |
86.0 |
-2.2 |
0.479 |
0 |
0 |
0 |
0.012 |
| Average: |
87.0 |
-2.3 |
0.469 |
0 |
0 |
0 |
0.012 |
| 37 |
72 |
|
[U10]M:1008 |
6 |
1 |
944 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
17500 |
75.6 |
-2.0 |
0.366 |
0 |
0 |
0 |
0.010 |
73 |
|
[U10]S:2008 |
7 |
1 |
937 |
◊ |
R |
x,y,z |
1_555 |
7 |
2 |
17556 |
71.7 |
-1.8 |
0.372 |
0 |
0 |
0 |
0.010 |
| Average: |
73.6 |
-1.9 |
0.369 |
0 |
0 |
0 |
0.010 |
| 38 |
74 |
|
[CL]S:2012 |
1 |
1 |
125 |
f |
S |
x,y,z |
1_555 |
5 |
2 |
16270 |
48.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.073 |
75 |
|
[CL]M:1012 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
4 |
2 |
16253 |
43.5 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.073 |
| Average: |
46.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.073 |
| 39 |
76 |
|
[FE2]M:1007 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
16253 |
48.5 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.119 |
77 |
|
[FE2]S:2007 |
1 |
1 |
137 |
f |
S |
x,y,z |
1_555 |
8 |
5 |
16270 |
48.4 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.119 |
| Average: |
48.4 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.119 |
| 40 |
78 |
|
[BCL]L:1004 |
7 |
1 |
1196 |
◊ |
[BCL]M:1003 |
x,y,z |
1_555 |
7 |
1 |
1378 |
47.7 |
-1.5 |
0.463 |
0 |
0 |
0 |
0.008 |
79 |
|
[BCL]R:2004 |
7 |
1 |
1204 |
◊ |
[BCL]S:2003 |
x,y,z |
1_555 |
8 |
1 |
1364 |
47.1 |
-1.5 |
0.470 |
0 |
0 |
0 |
0.008 |
| Average: |
47.4 |
-1.5 |
0.467 |
0 |
0 |
0 |
0.008 |
| 41 |
80 |
|
[BCL]S:2001 |
5 |
1 |
960 |
◊ |
[BCL]R:2002 |
x,y,z |
1_555 |
8 |
1 |
1340 |
47.1 |
-1.4 |
0.510 |
0 |
0 |
0 |
0.007 |
81 |
|
[BCL]M:1001 |
6 |
1 |
965 |
◊ |
[BCL]L:1002 |
x,y,z |
1_555 |
8 |
1 |
1345 |
46.5 |
-1.3 |
0.543 |
0 |
0 |
0 |
0.007 |
| Average: |
46.8 |
-1.3 |
0.527 |
0 |
0 |
0 |
0.007 |
| 42 |
82 |
|
[FE2]M:1007 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
17500 |
45.7 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.033 |
83 |
|
[FE2]S:2007 |
1 |
1 |
137 |
◊ |
R |
x,y,z |
1_555 |
8 |
3 |
17556 |
44.7 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.033 |
| Average: |
45.2 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.033 |
| 43 |
84 |
|
[HEM]C:1009 |
3 |
1 |
853 |
◊ |
M |
x,y,z |
1_555 |
6 |
2 |
16253 |
41.3 |
-1.2 |
0.538 |
0 |
0 |
0 |
0.000 |
85 |
|
[HEM]D:2009 |
3 |
1 |
846 |
◊ |
S |
x,y,z |
1_555 |
5 |
2 |
16270 |
36.4 |
-1.1 |
0.528 |
0 |
0 |
0 |
0.000 |
| Average: |
38.8 |
-1.1 |
0.533 |
0 |
0 |
0 |
0.000 |
| 44 |
86 |
|
[U10]M:1008 |
8 |
1 |
944 |
◊ |
[BCL]L:1002 |
x,y,z |
1_555 |
3 |
1 |
1345 |
40.2 |
-0.1 |
0.709 |
0 |
0 |
0 |
0.000 |
87 |
|
[U10]S:2008 |
8 |
1 |
937 |
◊ |
[BCL]R:2002 |
x,y,z |
1_555 |
3 |
1 |
1340 |
30.4 |
-0.1 |
0.714 |
0 |
0 |
0 |
0.000 |
| Average: |
35.3 |
-0.1 |
0.712 |
0 |
0 |
0 |
0.001 |
| 45 |
88 |
|
[U10]S:2008 |
5 |
1 |
937 |
◊ |
[BCL]R:2004 |
x,y,z |
1_555 |
5 |
1 |
1204 |
40.1 |
0.7 |
0.720 |
0 |
0 |
0 |
0.000 |
89 |
|
[U10]M:1008 |
5 |
1 |
944 |
◊ |
[BCL]L:1004 |
x,y,z |
1_555 |
3 |
1 |
1196 |
39.2 |
0.8 |
0.728 |
0 |
0 |
0 |
0.000 |
| Average: |
39.6 |
0.8 |
0.724 |
0 |
0 |
0 |
0.000 |
| 46 |
90 |
|
[HEM]C:1009 |
3 |
1 |
853 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
17500 |
30.9 |
-0.9 |
0.648 |
0 |
0 |
0 |
0.010 |
91 |
|
[HEM]D:2009 |
3 |
1 |
846 |
◊ |
R |
x,y,z |
1_555 |
8 |
2 |
17556 |
29.4 |
-0.8 |
0.729 |
0 |
0 |
0 |
0.010 |
| Average: |
30.1 |
-0.8 |
0.688 |
0 |
0 |
0 |
0.010 |
| 47 |
92 |
|
[LDA]M:1010 |
2 |
1 |
520 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
17500 |
29.5 |
-0.9 |
0.202 |
0 |
0 |
0 |
0.005 |
93 |
|
[LDA]S:2010 |
2 |
1 |
516 |
◊ |
R |
x,y,z |
1_555 |
3 |
1 |
17556 |
27.5 |
-0.8 |
0.221 |
0 |
0 |
0 |
0.005 |
| Average: |
28.5 |
-0.8 |
0.211 |
0 |
0 |
0 |
0.005 |
| 48 |
94 |
|
[CL]S:2012 |
1 |
1 |
125 |
◊ |
R |
x,y,z |
1_555 |
6 |
2 |
17556 |
29.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.017 |
95 |
|
[CL]M:1012 |
1 |
1 |
125 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
17500 |
20.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.017 |
| Average: |
24.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.017 |
| 49 |
96 |
|
[LDA]M:1011 |
2 |
1 |
514 |
f |
[BCL]M:1003 |
x,y,z |
1_555 |
2 |
1 |
1378 |
22.1 |
1.5 |
0.652 |
0 |
0 |
0 |
0.000 |
97 |
|
[LDA]S:2011 |
4 |
1 |
511 |
f |
[BCL]S:2003 |
x,y,z |
1_555 |
1 |
1 |
1364 |
22.1 |
1.5 |
0.540 |
0 |
0 |
0 |
0.000 |
| Average: |
22.1 |
1.5 |
0.596 |
0 |
0 |
0 |
0.000 |
| 50 |
98 |
|
[LDA]M:1010 |
4 |
1 |
520 |
f |
[U10]M:1008 |
x,y,z |
1_555 |
2 |
1 |
944 |
22.0 |
-0.4 |
0.320 |
0 |
0 |
0 |
0.006 |
99 |
|
[LDA]S:2010 |
4 |
1 |
516 |
f |
[U10]S:2008 |
x,y,z |
1_555 |
1 |
1 |
937 |
15.0 |
-0.3 |
0.317 |
0 |
0 |
0 |
0.006 |
| Average: |
18.5 |
-0.4 |
0.318 |
0 |
0 |
0 |
0.006 |
| 51 |
100 |
|
D |
1 |
1 |
7259 |
◊ |
T |
x-1,y,z |
1_455 |
1 |
1 |
15338 |
12.6 |
0.0 |
0.436 |
0 |
0 |
0 |
0.000 |
101 |
|
C |
1 |
1 |
7245 |
◊ |
H |
x-1,y,z |
1_455 |
2 |
1 |
15287 |
8.6 |
0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
| Average: |
10.6 |
0.0 |
0.533 |
0 |
0 |
0 |
0.000 |
| 52 |
102 |
|
[U10]S:2008 |
1 |
1 |
937 |
◊ |
T |
x,y,z |
1_555 |
4 |
2 |
15338 |
12.3 |
0.4 |
0.783 |
0 |
0 |
0 |
0.000 |
103 |
|
[U10]M:1008 |
1 |
1 |
944 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
15287 |
1.5 |
0.0 |
0.599 |
0 |
0 |
0 |
0.000 |
| Average: |
6.9 |
0.2 |
0.691 |
0 |
0 |
0 |
0.000 |
| 53 |
104 |
|
[CL]M:1012 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
15287 |
6.4 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.008 |
105 |
|
[CL]S:2012 |
1 |
1 |
125 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
15338 |
5.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.008 |
| Average: |
6.0 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.008 |
| 54 |
106 |
|
[U10]S:2008 |
1 |
1 |
937 |
f |
[FE2]S:2007 |
x,y,z |
1_555 |
1 |
1 |
137 |
4.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.006 |
107 |
|
[U10]M:1008 |
1 |
1 |
944 |
f |
[FE2]M:1007 |
x,y,z |
1_555 |
1 |
1 |
137 |
3.8 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| Average: |
3.9 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.006 |
|