## |
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 |
|
I |
176 |
51 |
9910 |
◊ |
H |
x,y,z |
1_555 |
162 |
44 |
13681 |
1608.9 |
-14.7 |
0.233 |
26 |
18 |
0 |
0.795 |
2 |
|
W |
175 |
52 |
9903 |
◊ |
V |
x,y,z |
1_555 |
159 |
42 |
13672 |
1595.1 |
-14.7 |
0.229 |
27 |
17 |
0 |
0.795 |
Average: |
1602.0 |
-14.7 |
0.231 |
27 |
18 |
0 |
0.795 |
2 |
3 |
|
C |
149 |
36 |
12828 |
◊ |
B |
x,y,z |
1_555 |
175 |
42 |
12737 |
1556.7 |
-10.5 |
0.241 |
21 |
3 |
0 |
0.318 |
4 |
|
Q |
147 |
34 |
12840 |
◊ |
P |
x,y,z |
1_555 |
175 |
42 |
12713 |
1525.1 |
-10.4 |
0.242 |
20 |
3 |
0 |
0.318 |
Average: |
1540.9 |
-10.5 |
0.241 |
21 |
3 |
0 |
0.318 |
3 |
5 |
|
L |
159 |
38 |
12020 |
◊ |
V |
x,y,z |
1_555 |
139 |
35 |
13672 |
1431.5 |
-6.1 |
0.474 |
18 |
4 |
0 |
0.642 |
6 |
|
Z |
153 |
38 |
12006 |
◊ |
H |
x,y,z |
1_555 |
138 |
35 |
13681 |
1423.9 |
-7.5 |
0.430 |
19 |
4 |
0 |
0.642 |
Average: |
1427.7 |
-6.8 |
0.452 |
19 |
4 |
0 |
0.642 |
4 |
7 |
|
U |
155 |
41 |
12780 |
◊ |
O |
x,y,z |
1_555 |
143 |
38 |
13305 |
1407.5 |
-17.6 |
0.080 |
13 |
1 |
0 |
0.197 |
8 |
|
G |
158 |
42 |
12762 |
◊ |
A |
x,y,z |
1_555 |
138 |
38 |
13314 |
1385.1 |
-17.2 |
0.084 |
12 |
2 |
0 |
0.197 |
Average: |
1396.3 |
-17.4 |
0.082 |
13 |
2 |
0 |
0.197 |
5 |
9 |
|
G |
139 |
32 |
12762 |
◊ |
F |
x,y,z |
1_555 |
158 |
40 |
12383 |
1376.4 |
-13.4 |
0.146 |
19 |
3 |
0 |
0.451 |
10 |
|
U |
141 |
32 |
12780 |
◊ |
T |
x,y,z |
1_555 |
158 |
39 |
12381 |
1372.1 |
-13.5 |
0.145 |
19 |
4 |
0 |
0.451 |
Average: |
1374.3 |
-13.5 |
0.145 |
19 |
4 |
0 |
0.451 |
6 |
11 |
|
b |
141 |
40 |
9545 |
◊ |
M |
x,y,z |
1_555 |
132 |
29 |
12566 |
1332.6 |
-8.9 |
0.290 |
23 |
3 |
0 |
1.000 |
12 |
|
N |
135 |
38 |
9536 |
◊ |
a |
x,y,z |
1_555 |
129 |
28 |
12467 |
1265.2 |
-8.7 |
0.296 |
21 |
3 |
0 |
1.000 |
Average: |
1298.9 |
-8.8 |
0.293 |
22 |
3 |
0 |
1.000 |
7 |
13 |
|
P |
145 |
38 |
12713 |
◊ |
O |
x,y,z |
1_555 |
155 |
40 |
13305 |
1331.8 |
-16.2 |
0.109 |
14 |
1 |
0 |
0.353 |
14 |
|
B |
145 |
38 |
12737 |
◊ |
A |
x,y,z |
1_555 |
159 |
41 |
13314 |
1329.7 |
-16.0 |
0.121 |
13 |
1 |
0 |
0.353 |
Average: |
1330.8 |
-16.1 |
0.115 |
14 |
1 |
0 |
0.353 |
8 |
15 |
|
F |
147 |
33 |
12383 |
◊ |
E |
x,y,z |
1_555 |
143 |
39 |
11790 |
1320.5 |
-13.0 |
0.132 |
15 |
3 |
0 |
0.558 |
16 |
|
T |
145 |
34 |
12381 |
◊ |
S |
x,y,z |
1_555 |
144 |
39 |
11771 |
1318.9 |
-12.9 |
0.133 |
15 |
4 |
0 |
0.558 |
Average: |
1319.7 |
-13.0 |
0.133 |
15 |
4 |
0 |
0.558 |
9 |
17 |
|
D |
128 |
35 |
12186 |
◊ |
C |
x,y,z |
1_555 |
143 |
37 |
12828 |
1279.6 |
-11.9 |
0.133 |
18 |
2 |
0 |
0.357 |
18 |
|
R |
127 |
34 |
12184 |
◊ |
Q |
x,y,z |
1_555 |
140 |
38 |
12840 |
1278.2 |
-11.8 |
0.134 |
18 |
2 |
0 |
0.357 |
Average: |
1278.9 |
-11.8 |
0.134 |
18 |
2 |
0 |
0.357 |
10 |
19 |
|
S |
106 |
30 |
11771 |
◊ |
R |
x,y,z |
1_555 |
113 |
33 |
12184 |
1009.8 |
-9.6 |
0.162 |
13 |
4 |
0 |
1.000 |
20 |
|
E |
104 |
30 |
11790 |
◊ |
D |
x,y,z |
1_555 |
114 |
33 |
12186 |
998.3 |
-9.8 |
0.153 |
13 |
4 |
0 |
1.000 |
Average: |
1004.0 |
-9.7 |
0.158 |
13 |
4 |
0 |
1.000 |
11 |
21 |
|
a |
96 |
28 |
12467 |
◊ |
Z |
x,y,z |
1_555 |
97 |
29 |
12006 |
947.9 |
1.1 |
0.696 |
15 |
9 |
0 |
0.100 |
22 |
|
M |
95 |
28 |
12566 |
◊ |
L |
x,y,z |
1_555 |
95 |
29 |
12020 |
942.4 |
1.0 |
0.695 |
15 |
10 |
0 |
0.100 |
Average: |
945.2 |
1.1 |
0.695 |
15 |
10 |
0 |
0.100 |
12 |
23 |
|
Y |
107 |
28 |
10252 |
◊ |
I |
x,y,z |
1_555 |
103 |
24 |
9910 |
944.2 |
-3.0 |
0.586 |
20 |
5 |
0 |
0.398 |
24 |
|
K |
105 |
28 |
10264 |
◊ |
W |
x,y,z |
1_555 |
102 |
24 |
9903 |
943.9 |
-2.9 |
0.589 |
18 |
5 |
0 |
0.398 |
Average: |
944.0 |
-3.0 |
0.588 |
19 |
5 |
0 |
0.398 |
13 |
25 |
|
M |
89 |
24 |
12566 |
◊ |
V |
x,y,z |
1_555 |
102 |
27 |
13672 |
908.7 |
-10.8 |
0.178 |
5 |
1 |
0 |
0.184 |
26 |
|
a |
90 |
24 |
12467 |
◊ |
H |
x,y,z |
1_555 |
97 |
27 |
13681 |
897.9 |
-10.9 |
0.163 |
5 |
2 |
0 |
0.184 |
Average: |
903.3 |
-10.9 |
0.170 |
5 |
2 |
0 |
0.184 |
14 |
27 |
|
K |
86 |
20 |
10264 |
◊ |
X |
x,y,z |
1_555 |
83 |
19 |
10237 |
734.2 |
-6.0 |
0.288 |
6 |
9 |
0 |
0.200 |
28 |
|
Y |
82 |
20 |
10252 |
◊ |
J |
x,y,z |
1_555 |
82 |
19 |
10209 |
716.3 |
-4.2 |
0.370 |
6 |
9 |
0 |
0.200 |
Average: |
725.2 |
-5.1 |
0.329 |
6 |
9 |
0 |
0.200 |
15 |
29 |
|
X |
69 |
19 |
10237 |
◊ |
J |
x,y,z |
1_555 |
68 |
19 |
10209 |
695.7 |
-2.5 |
0.460 |
15 |
2 |
0 |
0.058 |
16 |
30 |
|
Z |
72 |
20 |
12006 |
◊ |
Y |
x,y,z |
1_555 |
75 |
21 |
10252 |
686.0 |
-3.4 |
0.320 |
13 |
5 |
0 |
0.122 |
31 |
|
L |
71 |
20 |
12020 |
◊ |
K |
x,y,z |
1_555 |
73 |
21 |
10264 |
681.8 |
-3.4 |
0.311 |
13 |
5 |
0 |
0.122 |
Average: |
683.9 |
-3.4 |
0.316 |
13 |
5 |
0 |
0.122 |
17 |
32 |
|
K |
77 |
23 |
10264 |
◊ |
J |
x,y,z |
1_555 |
62 |
18 |
10209 |
662.3 |
-0.9 |
0.618 |
9 |
5 |
0 |
0.065 |
33 |
|
Y |
75 |
23 |
10252 |
◊ |
X |
x,y,z |
1_555 |
62 |
18 |
10237 |
656.4 |
-0.8 |
0.629 |
8 |
4 |
0 |
0.065 |
Average: |
659.4 |
-0.9 |
0.623 |
9 |
5 |
0 |
0.065 |
18 |
34 |
|
L |
79 |
19 |
12020 |
◊ |
W |
x,y,z |
1_555 |
83 |
20 |
9903 |
655.8 |
-3.9 |
0.373 |
7 |
7 |
0 |
0.116 |
35 |
|
Z |
80 |
19 |
12006 |
◊ |
I |
x,y,z |
1_555 |
85 |
20 |
9910 |
654.8 |
-3.9 |
0.376 |
6 |
7 |
0 |
0.116 |
Average: |
655.3 |
-3.9 |
0.374 |
7 |
7 |
0 |
0.116 |
19 |
36 |
|
V |
61 |
17 |
13672 |
◊ |
O |
x,y,z |
1_555 |
75 |
20 |
13305 |
654.2 |
-4.3 |
0.463 |
11 |
2 |
0 |
0.081 |
37 |
|
H |
62 |
17 |
13681 |
◊ |
A |
x,y,z |
1_555 |
73 |
19 |
13314 |
641.8 |
-4.4 |
0.460 |
11 |
2 |
0 |
0.081 |
Average: |
648.0 |
-4.3 |
0.461 |
11 |
2 |
0 |
0.081 |
20 |
38 |
|
H |
62 |
15 |
13681 |
◊ |
G |
x,y,z |
1_555 |
71 |
18 |
12762 |
639.1 |
-0.4 |
0.620 |
10 |
13 |
0 |
0.058 |
39 |
|
V |
62 |
15 |
13672 |
◊ |
U |
x,y,z |
1_555 |
70 |
18 |
12780 |
630.3 |
-0.2 |
0.629 |
11 |
12 |
0 |
0.058 |
Average: |
634.7 |
-0.3 |
0.624 |
11 |
13 |
0 |
0.058 |
21 |
40 |
|
N |
72 |
16 |
9536 |
◊ |
b |
x,y,z |
1_555 |
71 |
16 |
9545 |
632.5 |
-4.1 |
0.349 |
10 |
4 |
0 |
0.039 |
22 |
41 |
|
N |
67 |
20 |
9536 |
◊ |
M |
x,y,z |
1_555 |
68 |
20 |
12566 |
630.6 |
-0.7 |
0.579 |
9 |
4 |
0 |
0.045 |
42 |
|
b |
67 |
20 |
9545 |
◊ |
a |
x,y,z |
1_555 |
68 |
20 |
12467 |
629.6 |
-0.7 |
0.577 |
9 |
4 |
0 |
0.045 |
Average: |
630.1 |
-0.7 |
0.578 |
9 |
4 |
0 |
0.045 |
23 |
43 |
|
a |
65 |
18 |
12467 |
◊ |
S |
x,y,z |
1_555 |
57 |
14 |
11771 |
598.3 |
-2.7 |
0.417 |
6 |
3 |
0 |
0.020 |
44 |
|
M |
65 |
18 |
12566 |
◊ |
E |
x,y,z |
1_555 |
55 |
14 |
11790 |
582.1 |
-2.6 |
0.438 |
7 |
2 |
0 |
0.020 |
Average: |
590.2 |
-2.7 |
0.427 |
7 |
3 |
0 |
0.020 |
24 |
45 |
|
X |
54 |
19 |
10237 |
◊ |
W |
x,y,z |
1_555 |
58 |
23 |
9903 |
566.6 |
-4.2 |
0.310 |
9 |
5 |
0 |
0.181 |
46 |
|
J |
55 |
19 |
10209 |
◊ |
I |
x,y,z |
1_555 |
60 |
23 |
9910 |
564.5 |
-4.1 |
0.316 |
9 |
5 |
0 |
0.181 |
Average: |
565.5 |
-4.1 |
0.313 |
9 |
5 |
0 |
0.181 |
25 |
47 |
|
J |
59 |
15 |
10209 |
◊ |
B |
x,y,z |
1_555 |
53 |
13 |
12737 |
554.9 |
0.2 |
0.626 |
11 |
4 |
0 |
0.014 |
48 |
|
X |
59 |
16 |
10237 |
◊ |
P |
x,y,z |
1_555 |
53 |
13 |
12713 |
542.3 |
0.1 |
0.637 |
11 |
4 |
0 |
0.014 |
Average: |
548.6 |
0.2 |
0.632 |
11 |
4 |
0 |
0.014 |
26 |
49 |
|
I |
63 |
17 |
9910 |
◊ |
A |
x,y,z |
1_555 |
49 |
13 |
13314 |
541.5 |
-3.1 |
0.481 |
6 |
2 |
0 |
0.038 |
50 |
|
W |
60 |
17 |
9903 |
◊ |
O |
x,y,z |
1_555 |
47 |
13 |
13305 |
533.9 |
-3.1 |
0.467 |
6 |
1 |
0 |
0.038 |
Average: |
537.7 |
-3.1 |
0.474 |
6 |
2 |
0 |
0.038 |
27 |
51 |
|
Z |
59 |
15 |
12006 |
◊ |
R |
x,y,z |
1_555 |
56 |
13 |
12184 |
532.7 |
2.0 |
0.769 |
10 |
4 |
0 |
0.011 |
52 |
|
L |
57 |
15 |
12020 |
◊ |
D |
x,y,z |
1_555 |
54 |
13 |
12186 |
523.7 |
2.0 |
0.767 |
10 |
4 |
0 |
0.011 |
Average: |
528.2 |
2.0 |
0.768 |
10 |
4 |
0 |
0.011 |
28 |
53 |
|
b |
57 |
16 |
9545 |
◊ |
T |
x,y,z |
1_555 |
48 |
12 |
12381 |
488.9 |
-1.6 |
0.512 |
8 |
2 |
0 |
0.014 |
54 |
|
N |
54 |
16 |
9536 |
◊ |
F |
x,y,z |
1_555 |
48 |
12 |
12383 |
480.3 |
-1.8 |
0.497 |
6 |
2 |
0 |
0.014 |
Average: |
484.6 |
-1.7 |
0.505 |
7 |
2 |
0 |
0.014 |
29 |
55 |
|
W |
48 |
11 |
9903 |
◊ |
P |
x,y,z |
1_555 |
57 |
13 |
12713 |
487.8 |
-1.8 |
0.448 |
5 |
1 |
0 |
0.011 |
56 |
|
I |
48 |
11 |
9910 |
◊ |
B |
x,y,z |
1_555 |
54 |
13 |
12737 |
479.1 |
-1.9 |
0.442 |
5 |
1 |
0 |
0.011 |
Average: |
483.5 |
-1.8 |
0.445 |
5 |
1 |
0 |
0.011 |
30 |
57 |
|
N |
49 |
18 |
9536 |
◊ |
H |
x,y,z |
1_555 |
53 |
20 |
13681 |
474.8 |
-2.3 |
0.555 |
10 |
5 |
0 |
0.105 |
58 |
|
b |
50 |
19 |
9545 |
◊ |
V |
x,y,z |
1_555 |
53 |
20 |
13672 |
471.8 |
-2.4 |
0.556 |
10 |
5 |
0 |
0.105 |
Average: |
473.3 |
-2.3 |
0.556 |
10 |
5 |
0 |
0.105 |
31 |
59 |
|
N |
52 |
13 |
9536 |
◊ |
G |
x,y,z |
1_555 |
50 |
13 |
12762 |
461.0 |
-1.7 |
0.474 |
4 |
2 |
0 |
0.032 |
60 |
|
b |
51 |
13 |
9545 |
◊ |
U |
x,y,z |
1_555 |
50 |
13 |
12780 |
456.1 |
-1.7 |
0.478 |
4 |
2 |
0 |
0.032 |
Average: |
458.6 |
-1.7 |
0.476 |
4 |
2 |
0 |
0.032 |
32 |
61 |
|
M |
49 |
13 |
12566 |
◊ |
F |
x,y,z |
1_555 |
58 |
17 |
12383 |
449.4 |
0.1 |
0.682 |
7 |
6 |
0 |
0.012 |
62 |
|
a |
46 |
12 |
12467 |
◊ |
T |
x,y,z |
1_555 |
55 |
17 |
12381 |
437.3 |
0.1 |
0.683 |
8 |
7 |
0 |
0.012 |
Average: |
443.4 |
0.1 |
0.683 |
8 |
7 |
0 |
0.012 |
33 |
63 |
|
K |
37 |
10 |
10264 |
◊ |
D |
x,y,z |
1_555 |
44 |
12 |
12186 |
425.7 |
-2.8 |
0.393 |
4 |
7 |
0 |
0.022 |
64 |
|
Y |
36 |
10 |
10252 |
◊ |
R |
x,y,z |
1_555 |
43 |
12 |
12184 |
423.0 |
-3.0 |
0.370 |
5 |
6 |
0 |
0.022 |
Average: |
424.3 |
-2.9 |
0.381 |
5 |
7 |
0 |
0.022 |
34 |
65 |
|
P |
43 |
14 |
12713 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
54 |
14 |
12186 |
417.5 |
-2.4 |
0.426 |
3 |
0 |
0 |
0.000 |
35 |
66 |
|
X |
40 |
9 |
10237 |
◊ |
Q |
x,y,z |
1_555 |
44 |
11 |
12840 |
403.6 |
-2.7 |
0.288 |
6 |
4 |
0 |
0.015 |
67 |
|
J |
40 |
9 |
10209 |
◊ |
C |
x,y,z |
1_555 |
46 |
11 |
12828 |
403.0 |
-2.6 |
0.294 |
6 |
4 |
0 |
0.015 |
Average: |
403.3 |
-2.6 |
0.291 |
6 |
4 |
0 |
0.015 |
36 |
68 |
|
L |
32 |
7 |
12020 |
◊ |
E |
x,y,z |
1_555 |
47 |
12 |
11790 |
351.6 |
0.1 |
0.541 |
4 |
2 |
0 |
0.007 |
69 |
|
Z |
30 |
7 |
12006 |
◊ |
S |
x,y,z |
1_555 |
47 |
12 |
11771 |
342.6 |
-0.0 |
0.521 |
4 |
2 |
0 |
0.007 |
Average: |
347.1 |
0.0 |
0.531 |
4 |
2 |
0 |
0.007 |
37 |
70 |
|
K |
32 |
12 |
10264 |
◊ |
C |
x,y,z |
1_555 |
39 |
11 |
12828 |
333.5 |
2.0 |
0.795 |
6 |
8 |
0 |
0.005 |
71 |
|
Y |
33 |
13 |
10252 |
◊ |
Q |
x,y,z |
1_555 |
40 |
11 |
12840 |
332.2 |
2.0 |
0.795 |
6 |
8 |
0 |
0.005 |
Average: |
332.9 |
2.0 |
0.795 |
6 |
8 |
0 |
0.005 |
38 |
72 |
|
V |
24 |
4 |
13672 |
◊ |
P |
x,y,z |
1_555 |
36 |
11 |
12713 |
278.7 |
-3.1 |
0.332 |
0 |
0 |
0 |
0.008 |
73 |
|
H |
23 |
4 |
13681 |
◊ |
B |
x,y,z |
1_555 |
37 |
11 |
12737 |
274.4 |
-3.0 |
0.332 |
0 |
0 |
0 |
0.008 |
Average: |
276.6 |
-3.0 |
0.332 |
0 |
0 |
0 |
0.008 |
39 |
74 |
|
U |
33 |
12 |
12780 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
13 |
13314 |
262.5 |
1.8 |
0.786 |
2 |
1 |
0 |
0.000 |
40 |
75 |
|
U |
35 |
11 |
12780 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
29 |
14 |
12762 |
254.6 |
1.6 |
0.749 |
2 |
0 |
0 |
0.000 |
41 |
76 |
|
R |
37 |
13 |
12184 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
18 |
7 |
12737 |
230.3 |
-2.5 |
0.133 |
2 |
0 |
0 |
0.000 |
42 |
77 |
|
T |
27 |
10 |
12381 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
28 |
12 |
12383 |
184.7 |
0.6 |
0.712 |
1 |
1 |
0 |
0.000 |
43 |
78 |
|
T |
14 |
4 |
12381 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13305 |
146.2 |
-1.7 |
0.384 |
2 |
0 |
0 |
0.025 |
79 |
|
F |
14 |
4 |
12383 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13314 |
144.7 |
-1.7 |
0.392 |
2 |
0 |
0 |
0.025 |
Average: |
145.4 |
-1.7 |
0.388 |
2 |
0 |
0 |
0.025 |
44 |
80 |
|
T |
15 |
5 |
12381 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12713 |
132.3 |
0.0 |
0.632 |
1 |
0 |
0 |
0.005 |
81 |
|
F |
15 |
5 |
12383 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12737 |
129.9 |
0.0 |
0.639 |
1 |
0 |
0 |
0.005 |
Average: |
131.1 |
0.0 |
0.635 |
1 |
0 |
0 |
0.005 |
45 |
82 |
|
E |
17 |
7 |
11790 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
12737 |
131.9 |
0.7 |
0.656 |
2 |
1 |
0 |
0.005 |
83 |
|
S |
15 |
6 |
11771 |
◊ |
P |
x,y,z |
1_555 |
12 |
4 |
12713 |
128.3 |
0.7 |
0.650 |
2 |
1 |
0 |
0.005 |
Average: |
130.1 |
0.7 |
0.653 |
2 |
1 |
0 |
0.005 |
46 |
84 |
|
U |
15 |
3 |
12780 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
12713 |
131.6 |
-2.7 |
0.146 |
1 |
0 |
0 |
0.025 |
85 |
|
G |
15 |
3 |
12762 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12737 |
125.4 |
-2.7 |
0.143 |
0 |
0 |
0 |
0.025 |
Average: |
128.5 |
-2.7 |
0.145 |
1 |
0 |
0 |
0.025 |
47 |
86 |
|
R |
14 |
4 |
12184 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12713 |
116.9 |
0.6 |
0.699 |
1 |
2 |
0 |
0.004 |
87 |
|
D |
13 |
4 |
12186 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
12737 |
116.1 |
0.5 |
0.686 |
1 |
2 |
0 |
0.004 |
Average: |
116.5 |
0.5 |
0.693 |
1 |
2 |
0 |
0.004 |
48 |
88 |
|
T |
13 |
4 |
12381 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
12762 |
103.1 |
0.0 |
0.548 |
2 |
0 |
0 |
0.000 |
49 |
89 |
|
K |
11 |
3 |
10264 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13672 |
94.5 |
-1.5 |
0.282 |
0 |
0 |
0 |
0.011 |
90 |
|
Y |
11 |
3 |
10252 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
13681 |
90.4 |
-1.5 |
0.262 |
0 |
0 |
0 |
0.011 |
Average: |
92.5 |
-1.5 |
0.272 |
0 |
0 |
0 |
0.011 |
50 |
91 |
|
Q |
16 |
4 |
12840 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13305 |
87.5 |
-1.3 |
0.374 |
0 |
0 |
0 |
0.020 |
92 |
|
C |
15 |
4 |
12828 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13314 |
83.2 |
-1.2 |
0.388 |
0 |
0 |
0 |
0.020 |
Average: |
85.3 |
-1.2 |
0.381 |
0 |
0 |
0 |
0.020 |
51 |
93 |
|
M |
7 |
3 |
12566 |
◊ |
U |
x,y,z |
1_555 |
8 |
4 |
12780 |
70.5 |
1.1 |
0.729 |
1 |
0 |
0 |
0.000 |
94 |
|
a |
7 |
3 |
12467 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12762 |
69.5 |
1.1 |
0.718 |
1 |
0 |
0 |
0.000 |
Average: |
70.0 |
1.1 |
0.724 |
1 |
0 |
0 |
0.000 |
52 |
95 |
|
T |
8 |
3 |
12381 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
11790 |
69.4 |
-0.2 |
0.492 |
0 |
0 |
0 |
0.000 |
53 |
96 |
|
E |
6 |
2 |
11790 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13314 |
63.5 |
-0.2 |
0.437 |
1 |
0 |
0 |
0.006 |
97 |
|
S |
5 |
2 |
11771 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13305 |
61.7 |
-0.2 |
0.409 |
1 |
0 |
0 |
0.006 |
Average: |
62.6 |
-0.2 |
0.423 |
1 |
0 |
0 |
0.006 |
54 |
98 |
|
U |
5 |
2 |
12780 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
4 |
12383 |
57.5 |
0.4 |
0.709 |
0 |
0 |
0 |
0.000 |
55 |
99 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12762 |
57.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.145 |
100 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
6 |
2 |
12780 |
55.9 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.145 |
Average: |
56.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.145 |
56 |
101 |
|
[MG]W:301 |
1 |
1 |
98 |
f |
W |
x,y,z |
1_555 |
16 |
9 |
9903 |
53.7 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.252 |
102 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
14 |
7 |
9910 |
53.1 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.252 |
Average: |
53.4 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.252 |
57 |
103 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
10 |
6 |
12006 |
51.1 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.318 |
58 |
104 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
5 |
4 |
12762 |
51.0 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.161 |
59 |
105 |
|
[MG]N:201 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9536 |
49.8 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.249 |
60 |
106 |
|
[MG]I:302 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
7 |
6 |
10252 |
41.3 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.209 |
107 |
|
[MG]K:301 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10264 |
40.7 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.209 |
Average: |
41.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.209 |
61 |
108 |
|
[MG]L:301 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
10 |
6 |
13672 |
41.0 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.274 |
62 |
109 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13672 |
35.1 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.032 |
110 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13681 |
34.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.032 |
Average: |
34.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.032 |
63 |
111 |
|
[MG]I:302 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
9910 |
29.2 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.105 |
112 |
|
[MG]K:301 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
6 |
3 |
9903 |
28.5 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.105 |
Average: |
28.8 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.105 |
64 |
113 |
|
[MG]L:301 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
12020 |
28.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.122 |
65 |
114 |
|
R |
3 |
1 |
12184 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13305 |
27.6 |
0.4 |
0.709 |
1 |
0 |
0 |
0.002 |
115 |
|
D |
3 |
1 |
12186 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13314 |
25.6 |
0.3 |
0.728 |
1 |
0 |
0 |
0.002 |
Average: |
26.6 |
0.3 |
0.718 |
1 |
0 |
0 |
0.002 |
66 |
116 |
|
[MG]N:201 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12467 |
24.1 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.101 |
67 |
117 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
3 |
2 |
10252 |
19.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.063 |
118 |
|
[MG]W:301 |
1 |
1 |
98 |
◊ |
K |
x,y,z |
1_555 |
4 |
2 |
10264 |
17.6 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.063 |
Average: |
18.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.063 |
68 |
119 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13681 |
14.6 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.040 |
69 |
120 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13305 |
10.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.008 |
121 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13314 |
9.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.008 |
Average: |
9.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.008 |
70 |
122 |
|
S |
1 |
1 |
11771 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12828 |
0.4 |
0.0 |
0.665 |
0 |
0 |
0 |
0.000 |
|