| ## |
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 |
|
O |
321 |
83 |
14399 |
◊ |
N |
x,y,z |
1_555 |
363 |
100 |
20930 |
3412.6 |
-58.2 |
0.399 |
25 |
6 |
0 |
0.202 |
2 |
|
B |
324 |
83 |
14406 |
◊ |
A |
x,y,z |
1_555 |
367 |
99 |
20914 |
3405.3 |
-58.3 |
0.411 |
25 |
6 |
0 |
0.202 |
| Average: |
3409.0 |
-58.2 |
0.405 |
25 |
6 |
0 |
0.202 |
| 2 |
3 |
|
C |
272 |
65 |
14971 |
◊ |
A |
x,y,z |
1_555 |
286 |
77 |
20914 |
2640.3 |
-54.9 |
0.333 |
15 |
6 |
0 |
0.195 |
4 |
|
P |
270 |
65 |
14968 |
◊ |
N |
x,y,z |
1_555 |
287 |
77 |
20930 |
2639.2 |
-55.0 |
0.325 |
15 |
6 |
0 |
0.195 |
| Average: |
2639.7 |
-54.9 |
0.329 |
15 |
6 |
0 |
0.195 |
| 3 |
5 |
|
Y |
158 |
35 |
4940 |
◊ |
N |
x,y,z |
1_555 |
188 |
54 |
20930 |
1687.3 |
-31.0 |
0.464 |
13 |
2 |
0 |
0.145 |
6 |
|
L |
159 |
36 |
4927 |
◊ |
A |
x,y,z |
1_555 |
187 |
54 |
20914 |
1686.0 |
-30.7 |
0.471 |
14 |
2 |
0 |
0.145 |
| Average: |
1686.6 |
-30.9 |
0.467 |
14 |
2 |
0 |
0.145 |
| 4 |
7 |
|
T |
162 |
43 |
7438 |
◊ |
P |
x,y,z |
1_555 |
177 |
45 |
14968 |
1572.3 |
-22.8 |
0.748 |
20 |
4 |
0 |
0.509 |
8 |
|
G |
161 |
41 |
7438 |
◊ |
C |
x,y,z |
1_555 |
178 |
45 |
14971 |
1565.2 |
-22.5 |
0.758 |
20 |
4 |
0 |
0.509 |
| Average: |
1568.7 |
-22.6 |
0.753 |
20 |
4 |
0 |
0.509 |
| 5 |
9 |
|
I |
165 |
37 |
7286 |
◊ |
B |
x,y,z |
1_555 |
168 |
44 |
14406 |
1537.4 |
-23.4 |
0.554 |
19 |
3 |
0 |
1.000 |
10 |
|
V |
162 |
37 |
7299 |
◊ |
O |
x,y,z |
1_555 |
169 |
45 |
14399 |
1533.5 |
-23.4 |
0.557 |
18 |
3 |
0 |
1.000 |
| Average: |
1535.4 |
-23.4 |
0.555 |
19 |
3 |
0 |
1.000 |
| 6 |
11 |
|
X |
153 |
33 |
4970 |
◊ |
Q |
x,y,z |
1_555 |
161 |
40 |
12578 |
1453.4 |
-29.8 |
0.346 |
9 |
4 |
0 |
1.000 |
12 |
|
K |
150 |
33 |
4980 |
◊ |
D |
x,y,z |
1_555 |
162 |
40 |
12561 |
1449.3 |
-30.0 |
0.342 |
9 |
4 |
0 |
1.000 |
| Average: |
1451.4 |
-29.9 |
0.344 |
9 |
4 |
0 |
1.000 |
| 7 |
13 |
|
J |
131 |
31 |
5231 |
◊ |
C |
x,y,z |
1_555 |
136 |
37 |
14971 |
1319.2 |
-24.4 |
0.610 |
14 |
4 |
0 |
1.000 |
14 |
|
W |
127 |
31 |
5219 |
◊ |
P |
x,y,z |
1_555 |
138 |
37 |
14968 |
1317.9 |
-24.3 |
0.591 |
14 |
4 |
0 |
1.000 |
| Average: |
1318.6 |
-24.3 |
0.601 |
14 |
4 |
0 |
1.000 |
| 8 |
15 |
|
Q |
129 |
34 |
12578 |
◊ |
N |
x,y,z |
1_555 |
134 |
41 |
20930 |
1316.6 |
-17.4 |
0.605 |
11 |
4 |
0 |
0.092 |
16 |
|
D |
126 |
34 |
12561 |
◊ |
A |
x,y,z |
1_555 |
132 |
42 |
20914 |
1310.7 |
-17.4 |
0.582 |
11 |
4 |
0 |
0.092 |
| Average: |
1313.6 |
-17.4 |
0.594 |
11 |
4 |
0 |
0.092 |
| 9 |
17 |
|
R |
141 |
36 |
6801 |
◊ |
Q |
x,y,z |
1_555 |
142 |
33 |
12578 |
1275.2 |
-10.6 |
0.646 |
20 |
7 |
0 |
0.083 |
18 |
|
E |
141 |
36 |
6799 |
◊ |
D |
x,y,z |
1_555 |
143 |
33 |
12561 |
1273.3 |
-10.8 |
0.642 |
19 |
7 |
0 |
0.083 |
| Average: |
1274.3 |
-10.7 |
0.644 |
20 |
7 |
0 |
0.083 |
| 10 |
19 |
|
F |
136 |
39 |
7379 |
◊ |
A |
x,y,z |
1_555 |
120 |
28 |
20914 |
1247.5 |
-14.8 |
0.591 |
13 |
0 |
0 |
0.084 |
20 |
|
S |
138 |
39 |
7366 |
◊ |
N |
x,y,z |
1_555 |
120 |
29 |
20930 |
1244.8 |
-14.6 |
0.606 |
14 |
1 |
0 |
0.084 |
| Average: |
1246.1 |
-14.7 |
0.598 |
14 |
1 |
0 |
0.084 |
| 11 |
21 |
|
Z |
96 |
21 |
4431 |
◊ |
N |
x,y,z |
1_555 |
123 |
36 |
20930 |
1029.1 |
-17.8 |
0.676 |
18 |
4 |
0 |
0.107 |
22 |
|
M |
94 |
21 |
4436 |
◊ |
A |
x,y,z |
1_555 |
121 |
36 |
20914 |
1027.6 |
-17.9 |
0.637 |
18 |
4 |
0 |
0.107 |
| Average: |
1028.3 |
-17.9 |
0.657 |
18 |
4 |
0 |
0.107 |
| 12 |
23 |
|
U |
102 |
22 |
5304 |
◊ |
O |
x,y,z |
1_555 |
107 |
28 |
14399 |
981.1 |
-3.5 |
0.610 |
21 |
2 |
0 |
0.035 |
24 |
|
H |
103 |
22 |
5280 |
◊ |
B |
x,y,z |
1_555 |
110 |
29 |
14406 |
974.4 |
-3.4 |
0.614 |
21 |
2 |
0 |
0.035 |
| Average: |
977.8 |
-3.4 |
0.612 |
21 |
2 |
0 |
0.035 |
| 13 |
25 |
|
S |
98 |
27 |
7366 |
◊ |
P |
x,y,z |
1_555 |
109 |
35 |
14968 |
932.2 |
-9.1 |
0.614 |
16 |
2 |
0 |
0.049 |
26 |
|
F |
100 |
27 |
7379 |
◊ |
C |
x,y,z |
1_555 |
109 |
34 |
14971 |
932.0 |
-9.2 |
0.618 |
15 |
2 |
0 |
0.049 |
| Average: |
932.1 |
-9.1 |
0.616 |
16 |
2 |
0 |
0.049 |
| 14 |
27 |
|
[HEA]N:515 |
60 |
1 |
1159 |
cf |
N |
x,y,z |
1_555 |
112 |
45 |
20930 |
888.5 |
-25.7 |
0.575 |
10 |
0 |
0 |
0.121 |
28 |
|
[HEA]A:515 |
60 |
1 |
1148 |
cf |
A |
x,y,z |
1_555 |
107 |
44 |
20914 |
883.0 |
-25.2 |
0.556 |
10 |
0 |
0 |
0.121 |
| Average: |
885.8 |
-25.5 |
0.565 |
10 |
0 |
0 |
0.121 |
| 15 |
29 |
|
Q |
86 |
22 |
12578 |
◊ |
O |
x,y,z |
1_555 |
95 |
26 |
14399 |
841.8 |
-9.2 |
0.654 |
10 |
3 |
0 |
0.040 |
30 |
|
D |
88 |
22 |
12561 |
◊ |
B |
x,y,z |
1_555 |
94 |
26 |
14406 |
841.0 |
-9.1 |
0.673 |
11 |
3 |
0 |
0.040 |
| Average: |
841.4 |
-9.2 |
0.664 |
11 |
3 |
0 |
0.040 |
| 16 |
31 |
|
T |
73 |
16 |
7438 |
◊ |
A |
x,y,z |
1_555 |
86 |
27 |
20914 |
806.2 |
-14.4 |
0.307 |
3 |
0 |
0 |
0.045 |
32 |
|
G |
73 |
16 |
7438 |
◊ |
N |
x,y,z |
1_555 |
87 |
27 |
20930 |
801.5 |
-14.3 |
0.337 |
3 |
0 |
0 |
0.045 |
| Average: |
803.8 |
-14.3 |
0.322 |
3 |
0 |
0 |
0.045 |
| 17 |
33 |
|
[HEA]A:516 |
59 |
1 |
1175 |
f |
A |
x,y,z |
1_555 |
109 |
36 |
20914 |
796.5 |
-23.9 |
0.516 |
6 |
0 |
0 |
0.107 |
34 |
|
[HEA]N:516 |
59 |
1 |
1171 |
f |
N |
x,y,z |
1_555 |
108 |
36 |
20930 |
791.9 |
-23.6 |
0.531 |
6 |
0 |
0 |
0.107 |
| Average: |
794.2 |
-23.8 |
0.524 |
6 |
0 |
0 |
0.107 |
| 18 |
35 |
|
Z |
77 |
20 |
4431 |
◊ |
Y |
x,y,z |
1_555 |
68 |
16 |
4940 |
687.1 |
-14.1 |
0.588 |
5 |
1 |
0 |
1.000 |
36 |
|
M |
78 |
21 |
4436 |
◊ |
L |
x,y,z |
1_555 |
69 |
16 |
4927 |
685.6 |
-14.0 |
0.610 |
4 |
1 |
0 |
1.000 |
| Average: |
686.4 |
-14.1 |
0.599 |
5 |
1 |
0 |
1.000 |
| 19 |
37 |
|
I |
48 |
12 |
7286 |
◊ |
E |
x,y,z |
1_555 |
71 |
18 |
6799 |
601.8 |
-4.6 |
0.616 |
11 |
8 |
0 |
0.025 |
38 |
|
V |
49 |
12 |
7299 |
◊ |
R |
x,y,z |
1_555 |
72 |
18 |
6801 |
588.8 |
-4.3 |
0.619 |
12 |
8 |
0 |
0.025 |
| Average: |
595.3 |
-4.5 |
0.617 |
12 |
8 |
0 |
0.025 |
| 20 |
39 |
|
V |
48 |
11 |
7299 |
◊ |
Q |
x,y,z |
1_555 |
39 |
8 |
12578 |
373.8 |
-3.9 |
0.677 |
2 |
3 |
0 |
0.012 |
40 |
|
I |
48 |
11 |
7286 |
◊ |
D |
x,y,z |
1_555 |
39 |
8 |
12561 |
372.7 |
-4.0 |
0.673 |
2 |
3 |
0 |
0.012 |
| Average: |
373.2 |
-3.9 |
0.675 |
2 |
3 |
0 |
0.012 |
| 21 |
41 |
|
B |
40 |
14 |
14406 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
33 |
12 |
12561 |
355.1 |
-2.1 |
0.695 |
5 |
1 |
0 |
0.000 |
| 22 |
42 |
|
Z |
32 |
9 |
4431 |
◊ |
Q |
x,y,z |
1_555 |
32 |
13 |
12578 |
340.3 |
-7.9 |
0.326 |
0 |
0 |
0 |
0.032 |
43 |
|
M |
32 |
9 |
4436 |
◊ |
D |
x,y,z |
1_555 |
35 |
13 |
12561 |
339.5 |
-7.8 |
0.358 |
0 |
0 |
0 |
0.032 |
| Average: |
339.9 |
-7.9 |
0.342 |
0 |
0 |
0 |
0.032 |
| 23 |
44 |
|
G |
37 |
10 |
7438 |
◊ |
A |
x,y,z |
1_555 |
36 |
13 |
20914 |
335.8 |
-1.9 |
0.768 |
6 |
0 |
0 |
0.014 |
45 |
|
T |
35 |
10 |
7438 |
◊ |
N |
x,y,z |
1_555 |
39 |
13 |
20930 |
335.2 |
-1.9 |
0.751 |
6 |
0 |
0 |
0.014 |
| Average: |
335.5 |
-1.9 |
0.759 |
6 |
0 |
0 |
0.014 |
| 24 |
46 |
|
K |
25 |
8 |
4980 |
◊ |
A |
x,y,z |
1_555 |
33 |
11 |
20914 |
321.2 |
-8.3 |
0.128 |
1 |
0 |
0 |
0.035 |
47 |
|
X |
27 |
8 |
4970 |
◊ |
N |
x,y,z |
1_555 |
34 |
11 |
20930 |
318.1 |
-8.2 |
0.158 |
1 |
0 |
0 |
0.035 |
| Average: |
319.6 |
-8.2 |
0.143 |
1 |
0 |
0 |
0.035 |
| 25 |
48 |
|
E |
32 |
11 |
6799 |
◊ |
B |
x,y,z |
1_555 |
29 |
7 |
14406 |
264.3 |
-2.2 |
0.598 |
4 |
0 |
0 |
0.011 |
49 |
|
R |
31 |
11 |
6801 |
◊ |
O |
x,y,z |
1_555 |
29 |
7 |
14399 |
264.2 |
-2.1 |
0.601 |
4 |
0 |
0 |
0.011 |
| Average: |
264.3 |
-2.1 |
0.600 |
4 |
0 |
0 |
0.011 |
| 26 |
50 |
|
U |
23 |
9 |
5304 |
◊ |
H |
x,y,z |
1_555 |
23 |
9 |
5280 |
253.9 |
-1.5 |
0.499 |
1 |
0 |
0 |
0.002 |
| 27 |
51 |
|
W |
22 |
10 |
5219 |
◊ |
N |
x,y,z |
1_555 |
22 |
9 |
20930 |
242.3 |
-5.8 |
0.244 |
0 |
0 |
0 |
0.018 |
52 |
|
J |
23 |
10 |
5231 |
◊ |
A |
x,y,z |
1_555 |
22 |
9 |
20914 |
242.0 |
-5.8 |
0.251 |
0 |
0 |
0 |
0.018 |
| Average: |
242.1 |
-5.8 |
0.247 |
0 |
0 |
0 |
0.018 |
| 28 |
53 |
|
U |
30 |
8 |
5304 |
◊ |
P |
x,y,z |
1_555 |
24 |
8 |
14968 |
237.9 |
-1.9 |
0.674 |
2 |
0 |
0 |
0.007 |
54 |
|
H |
30 |
8 |
5280 |
◊ |
C |
x,y,z |
1_555 |
22 |
7 |
14971 |
235.6 |
-1.8 |
0.656 |
2 |
0 |
0 |
0.007 |
| Average: |
236.7 |
-1.9 |
0.665 |
2 |
0 |
0 |
0.007 |
| 29 |
55 |
|
U |
24 |
7 |
5304 |
◊ |
T |
x,y,z |
1_555 |
22 |
5 |
7438 |
216.2 |
-1.7 |
0.536 |
2 |
2 |
0 |
0.005 |
56 |
|
H |
24 |
7 |
5280 |
◊ |
G |
x,y,z |
1_555 |
22 |
5 |
7438 |
213.9 |
-1.7 |
0.535 |
1 |
2 |
0 |
0.005 |
| Average: |
215.0 |
-1.7 |
0.536 |
2 |
2 |
0 |
0.005 |
| 30 |
57 |
|
F |
28 |
10 |
7379 |
◊ |
E |
x,y,z |
1_555 |
21 |
6 |
6799 |
205.4 |
-0.5 |
0.414 |
2 |
2 |
0 |
0.007 |
58 |
|
S |
27 |
10 |
7366 |
◊ |
R |
x,y,z |
1_555 |
21 |
6 |
6801 |
205.1 |
-0.4 |
0.420 |
2 |
2 |
0 |
0.007 |
| Average: |
205.2 |
-0.5 |
0.417 |
2 |
2 |
0 |
0.007 |
| 31 |
59 |
|
B |
22 |
6 |
14406 |
◊ |
M |
-x+1/2,-y+3,z-1/2 |
2_584 |
18 |
6 |
4436 |
201.9 |
-3.6 |
0.571 |
0 |
0 |
0 |
0.000 |
| 32 |
60 |
|
I |
13 |
4 |
7286 |
◊ |
V |
-x+1,y-1/2,-z+5/2 |
3_647 |
17 |
5 |
7299 |
164.4 |
-3.0 |
0.443 |
2 |
0 |
0 |
0.000 |
| 33 |
61 |
|
X |
21 |
6 |
4970 |
◊ |
O |
x,y,z |
1_555 |
15 |
5 |
14399 |
164.0 |
-3.3 |
0.415 |
0 |
0 |
0 |
0.007 |
62 |
|
K |
21 |
6 |
4980 |
◊ |
B |
x,y,z |
1_555 |
16 |
5 |
14406 |
164.0 |
-3.3 |
0.436 |
0 |
0 |
0 |
0.007 |
| Average: |
164.0 |
-3.3 |
0.426 |
0 |
0 |
0 |
0.007 |
| 34 |
63 |
|
S |
16 |
4 |
7366 |
◊ |
Q |
x,y,z |
1_555 |
15 |
5 |
12578 |
143.9 |
-1.5 |
0.561 |
2 |
0 |
0 |
0.010 |
64 |
|
F |
15 |
4 |
7379 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
12561 |
142.4 |
-1.5 |
0.555 |
2 |
0 |
0 |
0.010 |
| Average: |
143.2 |
-1.5 |
0.558 |
2 |
0 |
0 |
0.010 |
| 35 |
65 |
|
J |
13 |
4 |
5231 |
◊ |
F |
x,y,z |
1_555 |
14 |
5 |
7379 |
139.3 |
0.1 |
0.756 |
2 |
0 |
0 |
0.002 |
66 |
|
W |
12 |
4 |
5219 |
◊ |
S |
x,y,z |
1_555 |
14 |
5 |
7366 |
137.9 |
0.1 |
0.758 |
2 |
0 |
0 |
0.002 |
| Average: |
138.6 |
0.1 |
0.757 |
2 |
0 |
0 |
0.002 |
| 36 |
67 |
|
U |
14 |
3 |
5304 |
◊ |
N |
x,y,z |
1_555 |
23 |
8 |
20930 |
133.7 |
0.1 |
0.799 |
0 |
0 |
0 |
0.000 |
68 |
|
H |
14 |
3 |
5280 |
◊ |
A |
x,y,z |
1_555 |
22 |
8 |
20914 |
132.4 |
0.1 |
0.795 |
0 |
0 |
0 |
0.000 |
| Average: |
133.1 |
0.1 |
0.797 |
0 |
0 |
0 |
0.000 |
| 37 |
69 |
|
[HEA]A:516 |
7 |
1 |
1175 |
◊ |
B |
x,y,z |
1_555 |
15 |
7 |
14406 |
131.2 |
-0.3 |
0.514 |
0 |
0 |
0 |
0.000 |
70 |
|
[HEA]N:516 |
7 |
1 |
1171 |
◊ |
O |
x,y,z |
1_555 |
14 |
7 |
14399 |
130.5 |
-0.3 |
0.486 |
0 |
0 |
0 |
0.000 |
| Average: |
130.8 |
-0.3 |
0.500 |
0 |
0 |
0 |
0.001 |
| 38 |
71 |
|
S |
15 |
4 |
7366 |
◊ |
F |
x,y,z |
1_555 |
16 |
4 |
7379 |
123.9 |
0.8 |
0.833 |
3 |
2 |
0 |
0.001 |
| 39 |
72 |
|
Y |
13 |
4 |
4940 |
◊ |
W |
x,y,z |
1_555 |
15 |
4 |
5219 |
121.3 |
-1.7 |
0.685 |
0 |
0 |
0 |
0.005 |
73 |
|
L |
13 |
3 |
4927 |
◊ |
J |
x,y,z |
1_555 |
15 |
4 |
5231 |
121.3 |
-1.7 |
0.682 |
0 |
0 |
0 |
0.005 |
| Average: |
121.3 |
-1.7 |
0.684 |
0 |
0 |
0 |
0.005 |
| 40 |
74 |
|
I |
9 |
2 |
7286 |
◊ |
R |
-x+1,y-1/2,-z+5/2 |
3_647 |
18 |
5 |
6801 |
121.0 |
-0.0 |
0.686 |
2 |
1 |
0 |
0.000 |
| 41 |
75 |
|
I |
11 |
3 |
7286 |
◊ |
L |
-x+1/2,-y+3,z-1/2 |
2_584 |
15 |
6 |
4927 |
110.7 |
2.4 |
0.911 |
1 |
3 |
0 |
0.000 |
| 42 |
76 |
|
V |
10 |
3 |
7299 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
15 |
4 |
4940 |
104.8 |
0.3 |
0.831 |
0 |
1 |
0 |
0.000 |
| 43 |
77 |
|
I |
7 |
3 |
7286 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
20914 |
87.4 |
-2.2 |
0.225 |
0 |
0 |
0 |
0.006 |
78 |
|
V |
7 |
3 |
7299 |
◊ |
N |
x,y,z |
1_555 |
7 |
2 |
20930 |
87.1 |
-2.2 |
0.230 |
0 |
0 |
0 |
0.006 |
| Average: |
87.2 |
-2.2 |
0.227 |
0 |
0 |
0 |
0.006 |
| 44 |
79 |
|
I |
9 |
2 |
7286 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
11 |
3 |
12561 |
80.5 |
-0.3 |
0.625 |
0 |
0 |
0 |
0.000 |
| 45 |
80 |
|
T |
12 |
3 |
7438 |
◊ |
S |
x,y,z |
1_555 |
4 |
1 |
7366 |
80.0 |
0.1 |
0.576 |
0 |
0 |
0 |
0.000 |
81 |
|
G |
12 |
3 |
7438 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
7379 |
79.5 |
0.1 |
0.575 |
0 |
0 |
0 |
0.000 |
| Average: |
79.7 |
0.1 |
0.575 |
0 |
0 |
0 |
0.000 |
| 46 |
82 |
|
E |
9 |
3 |
6799 |
◊ |
V |
-x+1,y-1/2,-z+5/2 |
3_647 |
10 |
5 |
7299 |
73.4 |
-0.5 |
0.645 |
0 |
0 |
0 |
0.000 |
| 47 |
83 |
|
[NA]N:519 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
7 |
20930 |
64.1 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.050 |
84 |
|
[NA]A:519 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
7 |
20914 |
63.8 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.050 |
| Average: |
64.0 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.050 |
| 48 |
85 |
|
T |
5 |
2 |
7438 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
14406 |
55.9 |
-1.8 |
0.198 |
0 |
0 |
0 |
0.005 |
86 |
|
G |
5 |
2 |
7438 |
◊ |
O |
x,y,z |
1_555 |
4 |
2 |
14399 |
55.1 |
-1.8 |
0.204 |
0 |
0 |
0 |
0.005 |
| Average: |
55.5 |
-1.8 |
0.201 |
0 |
0 |
0 |
0.005 |
| 49 |
87 |
|
X |
6 |
2 |
4970 |
◊ |
V |
x,y,z |
1_555 |
7 |
3 |
7299 |
55.4 |
-1.1 |
0.486 |
0 |
0 |
0 |
0.002 |
88 |
|
K |
6 |
2 |
4980 |
◊ |
I |
x,y,z |
1_555 |
8 |
3 |
7286 |
54.4 |
-1.1 |
0.494 |
0 |
0 |
0 |
0.002 |
| Average: |
54.9 |
-1.1 |
0.490 |
0 |
0 |
0 |
0.002 |
| 50 |
89 |
|
[CMO]N:520 |
2 |
1 |
135 |
f |
N |
x,y,z |
1_555 |
13 |
6 |
20930 |
54.7 |
-0.6 |
0.783 |
2 |
3 |
0 |
0.008 |
| 51 |
90 |
|
[CMO]A:520 |
2 |
1 |
138 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
20914 |
54.3 |
-0.8 |
0.737 |
2 |
3 |
0 |
0.009 |
| 52 |
91 |
|
K |
6 |
1 |
4980 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
5 |
3 |
7379 |
50.1 |
0.7 |
0.857 |
0 |
0 |
0 |
0.000 |
| 53 |
92 |
|
G |
5 |
1 |
7438 |
◊ |
S |
x,y,z |
1_555 |
10 |
3 |
7366 |
47.9 |
0.5 |
0.790 |
1 |
0 |
0 |
0.000 |
93 |
|
T |
5 |
1 |
7438 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
7379 |
45.7 |
0.5 |
0.795 |
1 |
0 |
0 |
0.000 |
| Average: |
46.8 |
0.5 |
0.793 |
1 |
0 |
0 |
0.000 |
| 54 |
94 |
|
[CU]A:517 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
20914 |
44.3 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.034 |
95 |
|
[CU]N:517 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
7 |
4 |
20930 |
43.9 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
44.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.034 |
| 55 |
96 |
|
[MG]N:518 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
6 |
4 |
20930 |
44.3 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.023 |
97 |
|
[MG]A:518 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
20914 |
42.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
43.2 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.023 |
| 56 |
98 |
|
[CMO]A:520 |
2 |
1 |
138 |
f |
[HEA]A:516 |
x,y,z |
1_555 |
20 |
1 |
1175 |
40.6 |
-1.5 |
0.493 |
0 |
0 |
0 |
0.006 |
| 57 |
99 |
|
[CMO]N:520 |
2 |
1 |
135 |
cf |
[HEA]N:516 |
x,y,z |
1_555 |
20 |
1 |
1171 |
40.1 |
-1.4 |
0.493 |
0 |
0 |
0 |
0.006 |
| 58 |
100 |
|
X |
6 |
2 |
4970 |
◊ |
W |
-x+3/2,-y+3,z-1/2 |
2_684 |
4 |
1 |
5219 |
39.8 |
-0.3 |
0.701 |
0 |
0 |
0 |
0.000 |
| 59 |
101 |
|
[CU]O:229 |
1 |
1 |
125 |
f |
[CU]O:228 |
x,y,z |
1_555 |
1 |
1 |
125 |
39.1 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.031 |
| 60 |
102 |
|
[CU]B:229 |
1 |
1 |
125 |
f |
[CU]B:228 |
x,y,z |
1_555 |
1 |
1 |
125 |
37.7 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.030 |
| 61 |
103 |
|
[MG]A:518 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
14406 |
35.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.012 |
104 |
|
[MG]N:518 |
1 |
1 |
98 |
◊ |
O |
x,y,z |
1_555 |
4 |
3 |
14399 |
34.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.012 |
| Average: |
35.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.012 |
| 62 |
105 |
|
B |
4 |
2 |
14406 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
5 |
2 |
7379 |
34.0 |
-0.0 |
0.552 |
0 |
0 |
0 |
0.000 |
| 63 |
106 |
|
[HEA]N:516 |
2 |
1 |
1171 |
f |
[HEA]N:515 |
x,y,z |
1_555 |
4 |
1 |
1159 |
33.9 |
-1.8 |
0.343 |
0 |
0 |
0 |
0.007 |
107 |
|
[HEA]A:516 |
3 |
1 |
1175 |
f |
[HEA]A:515 |
x,y,z |
1_555 |
4 |
1 |
1148 |
31.2 |
-1.7 |
0.483 |
0 |
0 |
0 |
0.007 |
| Average: |
32.5 |
-1.8 |
0.413 |
0 |
0 |
0 |
0.007 |
| 64 |
108 |
|
B |
4 |
2 |
14406 |
◊ |
L |
-x+1/2,-y+3,z-1/2 |
2_584 |
5 |
1 |
4927 |
32.5 |
0.9 |
0.901 |
0 |
1 |
0 |
0.000 |
| 65 |
109 |
|
X |
3 |
1 |
4970 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
3 |
1 |
4940 |
29.8 |
1.3 |
0.918 |
0 |
0 |
0 |
0.000 |
| 66 |
110 |
|
C |
5 |
3 |
14971 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
14406 |
25.0 |
-0.0 |
0.749 |
0 |
0 |
0 |
0.000 |
111 |
|
P |
5 |
3 |
14968 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
14399 |
24.0 |
-0.0 |
0.732 |
0 |
0 |
0 |
0.000 |
| Average: |
24.5 |
-0.0 |
0.740 |
0 |
0 |
0 |
0.000 |
| 67 |
112 |
|
X |
5 |
1 |
4970 |
◊ |
P |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
14968 |
22.5 |
-0.4 |
0.520 |
0 |
0 |
0 |
0.000 |
| 68 |
113 |
|
[HEA]A:516 |
12 |
1 |
1175 |
f |
[CU]A:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.1 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.010 |
114 |
|
[HEA]N:516 |
12 |
1 |
1171 |
f |
[CU]N:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.7 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
20.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.010 |
| 69 |
115 |
|
[CMO]N:520 |
2 |
1 |
135 |
f |
[CU]N:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.009 |
| 70 |
116 |
|
L |
3 |
1 |
4927 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
14971 |
20.8 |
-0.2 |
0.508 |
0 |
0 |
0 |
0.000 |
117 |
|
Y |
3 |
1 |
4940 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
14968 |
20.8 |
-0.2 |
0.509 |
0 |
0 |
0 |
0.000 |
| Average: |
20.8 |
-0.2 |
0.509 |
0 |
0 |
0 |
0.001 |
| 71 |
118 |
|
[CMO]A:520 |
1 |
1 |
138 |
f |
[CU]A:517 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.007 |
| 72 |
119 |
|
L |
2 |
1 |
4927 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
3 |
2 |
12561 |
20.7 |
0.3 |
0.788 |
0 |
0 |
0 |
0.000 |
| 73 |
120 |
|
O |
4 |
2 |
14399 |
◊ |
S |
-x+3/2,-y+3,z-1/2 |
2_684 |
4 |
2 |
7366 |
20.5 |
0.3 |
0.760 |
0 |
0 |
0 |
0.000 |
| 74 |
121 |
|
O |
5 |
1 |
14399 |
◊ |
P |
-x+3/2,-y+3,z-1/2 |
2_684 |
2 |
1 |
14968 |
20.3 |
-0.3 |
0.593 |
0 |
0 |
0 |
0.000 |
| 75 |
122 |
|
K |
1 |
1 |
4980 |
◊ |
D |
-x+1/2,-y+3,z-1/2 |
2_584 |
3 |
1 |
12561 |
19.6 |
0.8 |
0.853 |
0 |
0 |
0 |
0.000 |
| 76 |
123 |
|
O |
3 |
1 |
14399 |
◊ |
Z |
-x+3/2,-y+3,z-1/2 |
2_684 |
1 |
1 |
4431 |
15.6 |
-0.5 |
0.378 |
0 |
0 |
0 |
0.000 |
| 77 |
124 |
|
B |
3 |
1 |
14406 |
◊ |
A |
-x+1/2,-y+3,z-1/2 |
2_584 |
3 |
1 |
20914 |
12.5 |
0.1 |
0.691 |
0 |
0 |
0 |
0.000 |
| 78 |
125 |
|
D |
3 |
2 |
12561 |
◊ |
F |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
7379 |
9.0 |
0.2 |
0.755 |
0 |
0 |
0 |
0.000 |
| 79 |
126 |
|
T |
2 |
1 |
7438 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
14971 |
7.5 |
-0.0 |
0.508 |
0 |
0 |
0 |
0.000 |
127 |
|
G |
2 |
1 |
7438 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
14968 |
6.5 |
-0.0 |
0.520 |
0 |
0 |
0 |
0.000 |
| Average: |
7.0 |
-0.0 |
0.514 |
0 |
0 |
0 |
0.000 |
| 80 |
128 |
|
[CU]B:229 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
20914 |
6.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.003 |
129 |
|
[CU]O:229 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
2 |
1 |
20930 |
5.5 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.003 |
| Average: |
5.9 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.003 |
| 81 |
130 |
|
I |
3 |
2 |
7286 |
◊ |
M |
-x+1/2,-y+3,z-1/2 |
2_584 |
2 |
2 |
4436 |
6.0 |
0.0 |
0.759 |
0 |
0 |
0 |
0.000 |
| 82 |
131 |
|
I |
1 |
1 |
7286 |
◊ |
A |
-x+1/2,-y+3,z-1/2 |
2_584 |
1 |
1 |
20914 |
4.8 |
0.0 |
0.642 |
0 |
0 |
0 |
0.000 |
| 83 |
132 |
|
[ZN]S:99 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
1 |
1 |
20930 |
4.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.008 |
133 |
|
[ZN]F:99 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
20914 |
4.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.008 |
| Average: |
4.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.008 |
| 84 |
134 |
|
S |
1 |
1 |
7366 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
6799 |
1.2 |
-0.0 |
0.534 |
0 |
0 |
0 |
0.000 |
135 |
|
F |
1 |
1 |
7379 |
◊ |
R |
x,y,z |
1_555 |
1 |
1 |
6801 |
0.8 |
-0.0 |
0.573 |
0 |
0 |
0 |
0.000 |
| Average: |
1.0 |
-0.0 |
0.554 |
0 |
0 |
0 |
0.000 |
| 85 |
136 |
|
O |
1 |
1 |
14399 |
◊ |
Y |
-x+3/2,-y+3,z-1/2 |
2_684 |
1 |
1 |
4940 |
1.1 |
-0.0 |
0.597 |
0 |
0 |
0 |
0.000 |
| 86 |
137 |
|
[HEA]N:515 |
1 |
1 |
1159 |
◊ |
Y |
x,y,z |
1_555 |
1 |
1 |
4940 |
0.5 |
-0.0 |
0.761 |
0 |
0 |
0 |
0.000 |
| 87 |
138 |
|
M |
1 |
1 |
4436 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
4980 |
0.2 |
-0.0 |
0.710 |
0 |
0 |
0 |
0.000 |
|