## |
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 |
9880 |
◊ |
H |
x,y,z |
1_555 |
155 |
43 |
13674 |
1575.0 |
-14.3 |
0.250 |
28 |
16 |
0 |
0.911 |
2 |
|
W |
177 |
51 |
9879 |
◊ |
V |
x,y,z |
1_555 |
155 |
43 |
13657 |
1571.2 |
-14.1 |
0.252 |
27 |
16 |
0 |
0.911 |
Average: |
1573.1 |
-14.2 |
0.251 |
28 |
16 |
0 |
0.911 |
2 |
3 |
|
C |
151 |
36 |
12838 |
◊ |
B |
x,y,z |
1_555 |
180 |
42 |
12755 |
1554.7 |
-10.4 |
0.247 |
20 |
3 |
0 |
1.000 |
4 |
|
Q |
150 |
36 |
12845 |
◊ |
P |
x,y,z |
1_555 |
181 |
42 |
12744 |
1518.5 |
-10.5 |
0.242 |
20 |
3 |
0 |
1.000 |
Average: |
1536.6 |
-10.5 |
0.245 |
20 |
3 |
0 |
1.000 |
3 |
5 |
|
Z |
157 |
39 |
11842 |
◊ |
H |
x,y,z |
1_555 |
137 |
34 |
13674 |
1433.3 |
-6.8 |
0.473 |
18 |
4 |
0 |
0.549 |
6 |
|
L |
160 |
39 |
11829 |
◊ |
V |
x,y,z |
1_555 |
135 |
34 |
13657 |
1432.0 |
-6.7 |
0.460 |
18 |
4 |
0 |
0.549 |
Average: |
1432.7 |
-6.7 |
0.466 |
18 |
4 |
0 |
0.549 |
4 |
7 |
|
U |
151 |
39 |
12737 |
◊ |
O |
x,y,z |
1_555 |
143 |
39 |
13329 |
1408.2 |
-17.5 |
0.081 |
13 |
2 |
0 |
0.300 |
8 |
|
G |
152 |
40 |
12725 |
◊ |
A |
x,y,z |
1_555 |
142 |
38 |
13321 |
1389.2 |
-17.3 |
0.085 |
12 |
2 |
0 |
0.300 |
Average: |
1398.7 |
-17.4 |
0.083 |
13 |
2 |
0 |
0.300 |
5 |
9 |
|
G |
141 |
34 |
12725 |
◊ |
F |
x,y,z |
1_555 |
157 |
40 |
12355 |
1382.4 |
-13.8 |
0.139 |
18 |
4 |
0 |
0.438 |
10 |
|
U |
140 |
33 |
12737 |
◊ |
T |
x,y,z |
1_555 |
157 |
40 |
12343 |
1377.7 |
-14.0 |
0.133 |
17 |
4 |
0 |
0.438 |
Average: |
1380.1 |
-13.9 |
0.136 |
18 |
4 |
0 |
0.438 |
6 |
11 |
|
P |
145 |
38 |
12744 |
◊ |
O |
x,y,z |
1_555 |
161 |
42 |
13329 |
1368.7 |
-16.5 |
0.105 |
16 |
1 |
0 |
0.282 |
12 |
|
B |
146 |
38 |
12755 |
◊ |
A |
x,y,z |
1_555 |
156 |
41 |
13321 |
1355.2 |
-16.5 |
0.108 |
16 |
1 |
0 |
0.282 |
Average: |
1361.9 |
-16.5 |
0.106 |
16 |
1 |
0 |
0.282 |
7 |
13 |
|
T |
146 |
34 |
12343 |
◊ |
S |
x,y,z |
1_555 |
153 |
39 |
11738 |
1343.6 |
-13.2 |
0.133 |
17 |
4 |
0 |
0.423 |
14 |
|
F |
147 |
34 |
12355 |
◊ |
E |
x,y,z |
1_555 |
151 |
39 |
11747 |
1339.1 |
-13.2 |
0.133 |
16 |
4 |
0 |
0.423 |
Average: |
1341.4 |
-13.2 |
0.133 |
17 |
4 |
0 |
0.423 |
8 |
15 |
|
b |
143 |
40 |
9478 |
◊ |
M |
x,y,z |
1_555 |
134 |
28 |
12522 |
1330.6 |
-9.3 |
0.292 |
23 |
3 |
0 |
0.582 |
16 |
|
N |
145 |
40 |
9480 |
◊ |
a |
x,y,z |
1_555 |
135 |
28 |
12517 |
1329.1 |
-9.2 |
0.300 |
24 |
3 |
0 |
0.582 |
Average: |
1329.9 |
-9.2 |
0.296 |
24 |
3 |
0 |
0.582 |
9 |
17 |
|
D |
129 |
34 |
12190 |
◊ |
C |
x,y,z |
1_555 |
144 |
38 |
12838 |
1286.0 |
-12.3 |
0.125 |
15 |
2 |
0 |
0.559 |
18 |
|
R |
127 |
34 |
12191 |
◊ |
Q |
x,y,z |
1_555 |
143 |
38 |
12845 |
1282.0 |
-12.3 |
0.120 |
16 |
2 |
0 |
0.559 |
Average: |
1284.0 |
-12.3 |
0.122 |
16 |
2 |
0 |
0.559 |
10 |
19 |
|
S |
114 |
30 |
11738 |
◊ |
R |
x,y,z |
1_555 |
121 |
34 |
12191 |
1049.6 |
-9.6 |
0.181 |
12 |
4 |
0 |
1.000 |
20 |
|
E |
110 |
30 |
11747 |
◊ |
D |
x,y,z |
1_555 |
121 |
34 |
12190 |
1029.3 |
-9.6 |
0.180 |
12 |
4 |
0 |
1.000 |
Average: |
1039.4 |
-9.6 |
0.181 |
12 |
4 |
0 |
1.000 |
11 |
21 |
|
K |
108 |
28 |
10479 |
◊ |
W |
x,y,z |
1_555 |
103 |
25 |
9879 |
978.6 |
-3.2 |
0.570 |
19 |
4 |
0 |
0.487 |
22 |
|
Y |
105 |
28 |
10475 |
◊ |
I |
x,y,z |
1_555 |
103 |
25 |
9880 |
975.4 |
-3.1 |
0.569 |
19 |
4 |
0 |
0.487 |
Average: |
977.0 |
-3.2 |
0.570 |
19 |
4 |
0 |
0.487 |
12 |
23 |
|
a |
97 |
29 |
12517 |
◊ |
Z |
x,y,z |
1_555 |
100 |
29 |
11842 |
953.9 |
0.6 |
0.680 |
14 |
9 |
0 |
0.145 |
24 |
|
M |
95 |
28 |
12522 |
◊ |
L |
x,y,z |
1_555 |
99 |
30 |
11829 |
950.6 |
0.5 |
0.678 |
14 |
9 |
0 |
0.145 |
Average: |
952.2 |
0.6 |
0.679 |
14 |
9 |
0 |
0.145 |
13 |
25 |
|
a |
89 |
25 |
12517 |
◊ |
H |
x,y,z |
1_555 |
101 |
28 |
13674 |
911.4 |
-11.1 |
0.168 |
4 |
1 |
0 |
0.272 |
26 |
|
M |
91 |
25 |
12522 |
◊ |
V |
x,y,z |
1_555 |
100 |
28 |
13657 |
910.2 |
-11.1 |
0.171 |
4 |
1 |
0 |
0.272 |
Average: |
910.8 |
-11.1 |
0.170 |
4 |
1 |
0 |
0.272 |
14 |
27 |
|
K |
90 |
21 |
10479 |
◊ |
X |
x,y,z |
1_555 |
88 |
19 |
10147 |
751.1 |
-3.4 |
0.415 |
5 |
9 |
0 |
0.042 |
28 |
|
Y |
90 |
21 |
10475 |
◊ |
J |
x,y,z |
1_555 |
85 |
19 |
10204 |
744.3 |
-3.3 |
0.398 |
5 |
9 |
0 |
0.042 |
Average: |
747.7 |
-3.4 |
0.407 |
5 |
9 |
0 |
0.042 |
15 |
29 |
|
X |
76 |
19 |
10147 |
◊ |
J |
x,y,z |
1_555 |
72 |
19 |
10204 |
697.6 |
-3.6 |
0.364 |
16 |
0 |
0 |
0.032 |
16 |
30 |
|
Z |
82 |
19 |
11842 |
◊ |
I |
x,y,z |
1_555 |
92 |
21 |
9880 |
673.4 |
-4.2 |
0.383 |
6 |
6 |
0 |
0.121 |
31 |
|
L |
84 |
19 |
11829 |
◊ |
W |
x,y,z |
1_555 |
88 |
21 |
9879 |
672.9 |
-4.1 |
0.385 |
6 |
6 |
0 |
0.121 |
Average: |
673.1 |
-4.1 |
0.384 |
6 |
6 |
0 |
0.121 |
17 |
32 |
|
Z |
80 |
22 |
11842 |
◊ |
Y |
x,y,z |
1_555 |
71 |
20 |
10475 |
667.7 |
-1.8 |
0.458 |
15 |
5 |
0 |
0.059 |
33 |
|
L |
72 |
21 |
11829 |
◊ |
K |
x,y,z |
1_555 |
69 |
20 |
10479 |
649.4 |
-2.4 |
0.400 |
14 |
5 |
0 |
0.059 |
Average: |
658.6 |
-2.1 |
0.429 |
15 |
5 |
0 |
0.059 |
18 |
34 |
|
H |
61 |
17 |
13674 |
◊ |
A |
x,y,z |
1_555 |
71 |
20 |
13321 |
657.1 |
-3.6 |
0.493 |
10 |
3 |
0 |
0.055 |
35 |
|
V |
59 |
17 |
13657 |
◊ |
O |
x,y,z |
1_555 |
74 |
20 |
13329 |
657.0 |
-4.5 |
0.456 |
11 |
3 |
0 |
0.055 |
Average: |
657.0 |
-4.1 |
0.475 |
11 |
3 |
0 |
0.055 |
19 |
36 |
|
K |
76 |
23 |
10479 |
◊ |
J |
x,y,z |
1_555 |
60 |
18 |
10204 |
647.7 |
-0.7 |
0.603 |
7 |
6 |
0 |
0.027 |
37 |
|
Y |
75 |
23 |
10475 |
◊ |
X |
x,y,z |
1_555 |
62 |
18 |
10147 |
645.6 |
-1.1 |
0.581 |
5 |
5 |
0 |
0.027 |
Average: |
646.6 |
-0.9 |
0.592 |
6 |
6 |
0 |
0.027 |
20 |
38 |
|
H |
61 |
15 |
13674 |
◊ |
G |
x,y,z |
1_555 |
70 |
18 |
12725 |
639.8 |
-0.2 |
0.621 |
10 |
13 |
0 |
0.024 |
39 |
|
V |
62 |
15 |
13657 |
◊ |
U |
x,y,z |
1_555 |
69 |
18 |
12737 |
637.2 |
-0.2 |
0.622 |
10 |
13 |
0 |
0.024 |
Average: |
638.5 |
-0.2 |
0.622 |
10 |
13 |
0 |
0.024 |
21 |
40 |
|
N |
64 |
18 |
9480 |
◊ |
M |
x,y,z |
1_555 |
66 |
20 |
12522 |
635.9 |
-0.9 |
0.588 |
9 |
4 |
0 |
0.025 |
41 |
|
b |
63 |
18 |
9478 |
◊ |
a |
x,y,z |
1_555 |
65 |
20 |
12517 |
629.7 |
-0.8 |
0.589 |
9 |
4 |
0 |
0.025 |
Average: |
632.8 |
-0.8 |
0.589 |
9 |
4 |
0 |
0.025 |
22 |
42 |
|
N |
70 |
16 |
9480 |
◊ |
b |
x,y,z |
1_555 |
70 |
16 |
9478 |
628.5 |
-4.4 |
0.340 |
9 |
4 |
0 |
0.020 |
23 |
43 |
|
M |
69 |
19 |
12522 |
◊ |
E |
x,y,z |
1_555 |
59 |
14 |
11747 |
602.2 |
-2.8 |
0.438 |
7 |
3 |
0 |
0.023 |
44 |
|
a |
71 |
19 |
12517 |
◊ |
S |
x,y,z |
1_555 |
59 |
14 |
11738 |
601.3 |
-2.8 |
0.446 |
7 |
3 |
0 |
0.023 |
Average: |
601.8 |
-2.8 |
0.442 |
7 |
3 |
0 |
0.023 |
24 |
45 |
|
J |
61 |
21 |
10204 |
◊ |
I |
x,y,z |
1_555 |
62 |
23 |
9880 |
576.8 |
-3.9 |
0.310 |
11 |
5 |
0 |
0.058 |
46 |
|
X |
57 |
20 |
10147 |
◊ |
W |
x,y,z |
1_555 |
63 |
23 |
9879 |
568.9 |
-3.9 |
0.319 |
11 |
5 |
0 |
0.058 |
Average: |
572.9 |
-3.9 |
0.314 |
11 |
5 |
0 |
0.058 |
25 |
47 |
|
X |
60 |
16 |
10147 |
◊ |
P |
x,y,z |
1_555 |
55 |
14 |
12744 |
547.7 |
-0.2 |
0.588 |
12 |
4 |
0 |
0.016 |
48 |
|
J |
58 |
15 |
10204 |
◊ |
B |
x,y,z |
1_555 |
55 |
13 |
12755 |
545.6 |
-0.3 |
0.568 |
11 |
4 |
0 |
0.016 |
Average: |
546.6 |
-0.3 |
0.578 |
12 |
4 |
0 |
0.016 |
26 |
49 |
|
Z |
58 |
16 |
11842 |
◊ |
R |
x,y,z |
1_555 |
57 |
15 |
12191 |
541.6 |
2.1 |
0.781 |
10 |
4 |
0 |
0.008 |
50 |
|
L |
58 |
16 |
11829 |
◊ |
D |
x,y,z |
1_555 |
57 |
15 |
12190 |
538.8 |
2.1 |
0.782 |
10 |
4 |
0 |
0.008 |
Average: |
540.2 |
2.1 |
0.782 |
10 |
4 |
0 |
0.008 |
27 |
51 |
|
I |
62 |
16 |
9880 |
◊ |
A |
x,y,z |
1_555 |
47 |
13 |
13321 |
531.4 |
-3.1 |
0.473 |
6 |
1 |
0 |
0.036 |
52 |
|
W |
61 |
16 |
9879 |
◊ |
O |
x,y,z |
1_555 |
46 |
13 |
13329 |
526.3 |
-3.1 |
0.466 |
6 |
1 |
0 |
0.036 |
Average: |
528.8 |
-3.1 |
0.470 |
6 |
1 |
0 |
0.036 |
28 |
53 |
|
W |
50 |
11 |
9879 |
◊ |
P |
x,y,z |
1_555 |
58 |
13 |
12744 |
486.7 |
-1.8 |
0.456 |
5 |
1 |
0 |
0.012 |
54 |
|
I |
47 |
11 |
9880 |
◊ |
B |
x,y,z |
1_555 |
55 |
13 |
12755 |
483.7 |
-1.8 |
0.440 |
6 |
1 |
0 |
0.012 |
Average: |
485.2 |
-1.8 |
0.448 |
6 |
1 |
0 |
0.012 |
29 |
55 |
|
N |
58 |
16 |
9480 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
12355 |
482.5 |
-1.9 |
0.494 |
6 |
1 |
0 |
0.012 |
56 |
|
b |
59 |
16 |
9478 |
◊ |
T |
x,y,z |
1_555 |
46 |
12 |
12343 |
479.6 |
-1.8 |
0.502 |
6 |
1 |
0 |
0.012 |
Average: |
481.0 |
-1.8 |
0.498 |
6 |
1 |
0 |
0.012 |
30 |
57 |
|
N |
53 |
13 |
9480 |
◊ |
G |
x,y,z |
1_555 |
50 |
13 |
12725 |
470.1 |
-2.3 |
0.446 |
2 |
1 |
0 |
0.011 |
58 |
|
b |
52 |
13 |
9478 |
◊ |
U |
x,y,z |
1_555 |
49 |
13 |
12737 |
469.4 |
-1.6 |
0.503 |
2 |
1 |
0 |
0.011 |
Average: |
469.7 |
-2.0 |
0.475 |
2 |
1 |
0 |
0.011 |
31 |
59 |
|
b |
50 |
17 |
9478 |
◊ |
V |
x,y,z |
1_555 |
54 |
20 |
13657 |
468.6 |
-0.9 |
0.635 |
10 |
5 |
0 |
0.069 |
60 |
|
N |
50 |
17 |
9480 |
◊ |
H |
x,y,z |
1_555 |
54 |
20 |
13674 |
467.9 |
-0.9 |
0.640 |
9 |
5 |
0 |
0.069 |
Average: |
468.2 |
-0.9 |
0.638 |
10 |
5 |
0 |
0.069 |
32 |
61 |
|
M |
52 |
12 |
12522 |
◊ |
F |
x,y,z |
1_555 |
60 |
17 |
12355 |
461.3 |
0.2 |
0.689 |
7 |
7 |
0 |
0.011 |
62 |
|
a |
52 |
12 |
12517 |
◊ |
T |
x,y,z |
1_555 |
60 |
17 |
12343 |
460.0 |
0.1 |
0.690 |
7 |
7 |
0 |
0.011 |
Average: |
460.7 |
0.1 |
0.690 |
7 |
7 |
0 |
0.011 |
33 |
63 |
|
P |
45 |
15 |
12744 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
52 |
14 |
12190 |
444.4 |
-2.9 |
0.381 |
4 |
0 |
0 |
0.000 |
34 |
64 |
|
Y |
39 |
10 |
10475 |
◊ |
R |
x,y,z |
1_555 |
50 |
14 |
12191 |
431.0 |
-3.3 |
0.369 |
2 |
8 |
0 |
0.015 |
65 |
|
K |
39 |
10 |
10479 |
◊ |
D |
x,y,z |
1_555 |
47 |
13 |
12190 |
427.4 |
-3.3 |
0.365 |
3 |
9 |
0 |
0.015 |
Average: |
429.2 |
-3.3 |
0.367 |
3 |
9 |
0 |
0.015 |
35 |
66 |
|
J |
41 |
9 |
10204 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
12838 |
406.3 |
-2.8 |
0.266 |
6 |
4 |
0 |
0.016 |
67 |
|
X |
42 |
10 |
10147 |
◊ |
Q |
x,y,z |
1_555 |
45 |
11 |
12845 |
400.5 |
-2.8 |
0.279 |
5 |
4 |
0 |
0.016 |
Average: |
403.4 |
-2.8 |
0.272 |
6 |
4 |
0 |
0.016 |
36 |
68 |
|
Z |
33 |
8 |
11842 |
◊ |
S |
x,y,z |
1_555 |
45 |
12 |
11738 |
359.1 |
-0.1 |
0.521 |
4 |
2 |
0 |
0.008 |
69 |
|
L |
33 |
8 |
11829 |
◊ |
E |
x,y,z |
1_555 |
46 |
12 |
11747 |
355.8 |
-0.1 |
0.523 |
4 |
2 |
0 |
0.008 |
Average: |
357.5 |
-0.1 |
0.522 |
4 |
2 |
0 |
0.008 |
37 |
70 |
|
[BO2]V:301 |
25 |
1 |
613 |
cf |
V |
x,y,z |
1_555 |
48 |
20 |
13657 |
354.8 |
0.1 |
0.567 |
8 |
0 |
0 |
0.122 |
71 |
|
[BO2]H:301 |
26 |
1 |
613 |
cf |
H |
x,y,z |
1_555 |
49 |
20 |
13674 |
354.6 |
0.2 |
0.573 |
8 |
0 |
0 |
0.122 |
Average: |
354.7 |
0.2 |
0.570 |
8 |
0 |
0 |
0.122 |
38 |
72 |
|
[BO2]K:301 |
26 |
1 |
576 |
cf |
K |
x,y,z |
1_555 |
47 |
18 |
10479 |
353.5 |
-1.0 |
0.366 |
7 |
0 |
0 |
0.159 |
73 |
|
[BO2]Y:301 |
26 |
1 |
577 |
cf |
Y |
x,y,z |
1_555 |
45 |
18 |
10475 |
352.8 |
-1.0 |
0.349 |
5 |
0 |
0 |
0.159 |
Average: |
353.2 |
-1.0 |
0.357 |
6 |
0 |
0 |
0.159 |
39 |
74 |
|
[BO2]b:201 |
26 |
1 |
594 |
cf |
b |
x,y,z |
1_555 |
49 |
19 |
9478 |
343.3 |
0.1 |
0.419 |
8 |
0 |
0 |
0.100 |
75 |
|
[BO2]N:201 |
26 |
1 |
594 |
cf |
N |
x,y,z |
1_555 |
49 |
19 |
9480 |
342.9 |
0.1 |
0.432 |
8 |
0 |
0 |
0.100 |
Average: |
343.1 |
0.1 |
0.425 |
8 |
0 |
0 |
0.100 |
40 |
76 |
|
K |
33 |
12 |
10479 |
◊ |
C |
x,y,z |
1_555 |
41 |
11 |
12838 |
342.4 |
2.5 |
0.817 |
6 |
8 |
0 |
0.004 |
77 |
|
Y |
34 |
13 |
10475 |
◊ |
Q |
x,y,z |
1_555 |
39 |
11 |
12845 |
334.4 |
2.4 |
0.814 |
7 |
8 |
0 |
0.004 |
Average: |
338.4 |
2.4 |
0.815 |
7 |
8 |
0 |
0.004 |
41 |
78 |
|
U |
38 |
11 |
12737 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
31 |
15 |
12725 |
296.7 |
1.8 |
0.753 |
2 |
0 |
0 |
0.000 |
42 |
79 |
|
U |
38 |
12 |
12737 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
38 |
14 |
13321 |
291.1 |
1.7 |
0.787 |
2 |
1 |
0 |
0.000 |
43 |
80 |
|
V |
27 |
6 |
13657 |
◊ |
P |
x,y,z |
1_555 |
39 |
11 |
12744 |
282.9 |
-3.3 |
0.333 |
1 |
0 |
0 |
0.010 |
81 |
|
H |
25 |
5 |
13674 |
◊ |
B |
x,y,z |
1_555 |
37 |
10 |
12755 |
277.7 |
-3.1 |
0.335 |
1 |
0 |
0 |
0.010 |
Average: |
280.3 |
-3.2 |
0.334 |
1 |
0 |
0 |
0.010 |
44 |
82 |
|
R |
42 |
14 |
12191 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
20 |
8 |
12755 |
248.3 |
-2.8 |
0.118 |
2 |
0 |
0 |
0.000 |
45 |
83 |
|
T |
32 |
10 |
12343 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
30 |
11 |
12355 |
235.0 |
1.5 |
0.787 |
2 |
2 |
0 |
0.000 |
46 |
84 |
|
F |
14 |
4 |
12355 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13321 |
147.2 |
-1.8 |
0.378 |
2 |
0 |
0 |
0.034 |
85 |
|
T |
15 |
4 |
12343 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13329 |
147.2 |
-1.8 |
0.385 |
2 |
0 |
0 |
0.034 |
Average: |
147.2 |
-1.8 |
0.381 |
2 |
0 |
0 |
0.034 |
47 |
86 |
|
T |
17 |
6 |
12343 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12744 |
132.7 |
-0.2 |
0.602 |
1 |
0 |
0 |
0.009 |
87 |
|
F |
16 |
5 |
12355 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12755 |
131.1 |
-0.2 |
0.594 |
1 |
0 |
0 |
0.009 |
Average: |
131.9 |
-0.2 |
0.598 |
1 |
0 |
0 |
0.009 |
48 |
88 |
|
E |
19 |
7 |
11747 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
12755 |
131.2 |
0.9 |
0.667 |
2 |
1 |
0 |
0.004 |
89 |
|
S |
15 |
6 |
11738 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
12744 |
126.0 |
0.8 |
0.659 |
2 |
1 |
0 |
0.004 |
Average: |
128.6 |
0.9 |
0.663 |
2 |
1 |
0 |
0.004 |
49 |
90 |
|
U |
15 |
3 |
12737 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
12744 |
129.3 |
-2.8 |
0.143 |
1 |
0 |
0 |
0.038 |
91 |
|
G |
16 |
3 |
12725 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12755 |
125.5 |
-2.7 |
0.144 |
1 |
0 |
0 |
0.038 |
Average: |
127.4 |
-2.7 |
0.143 |
1 |
0 |
0 |
0.038 |
50 |
92 |
|
R |
15 |
4 |
12191 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12744 |
125.1 |
0.7 |
0.703 |
0 |
2 |
0 |
0.000 |
93 |
|
D |
15 |
4 |
12190 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
12755 |
123.1 |
0.7 |
0.706 |
0 |
2 |
0 |
0.000 |
Average: |
124.1 |
0.7 |
0.704 |
0 |
2 |
0 |
0.000 |
51 |
94 |
|
T |
13 |
4 |
12343 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
4 |
12725 |
104.0 |
-0.1 |
0.541 |
2 |
0 |
0 |
0.000 |
52 |
95 |
|
Y |
13 |
3 |
10475 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13674 |
97.4 |
-1.8 |
0.243 |
0 |
0 |
0 |
0.011 |
96 |
|
K |
11 |
3 |
10479 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13657 |
96.2 |
-1.7 |
0.234 |
0 |
0 |
0 |
0.011 |
Average: |
96.8 |
-1.8 |
0.239 |
0 |
0 |
0 |
0.011 |
53 |
97 |
|
Q |
15 |
4 |
12845 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13329 |
91.7 |
-1.2 |
0.386 |
0 |
0 |
0 |
0.009 |
98 |
|
C |
15 |
4 |
12838 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13321 |
87.6 |
-1.1 |
0.395 |
0 |
0 |
0 |
0.009 |
Average: |
89.7 |
-1.2 |
0.390 |
0 |
0 |
0 |
0.009 |
54 |
99 |
|
T |
8 |
3 |
12343 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
4 |
11747 |
79.7 |
-0.1 |
0.536 |
2 |
0 |
0 |
0.000 |
55 |
100 |
|
a |
8 |
3 |
12517 |
◊ |
G |
x,y,z |
1_555 |
9 |
4 |
12725 |
75.3 |
1.2 |
0.737 |
0 |
0 |
0 |
0.000 |
101 |
|
M |
8 |
3 |
12522 |
◊ |
U |
x,y,z |
1_555 |
9 |
4 |
12737 |
74.4 |
1.1 |
0.724 |
0 |
0 |
0 |
0.000 |
Average: |
74.9 |
1.2 |
0.730 |
0 |
0 |
0 |
0.000 |
56 |
102 |
|
[BO2]V:301 |
8 |
1 |
613 |
◊ |
W |
x,y,z |
1_555 |
10 |
4 |
9879 |
67.1 |
0.5 |
0.335 |
0 |
0 |
0 |
0.000 |
103 |
|
[BO2]H:301 |
8 |
1 |
613 |
◊ |
I |
x,y,z |
1_555 |
10 |
4 |
9880 |
66.9 |
0.5 |
0.339 |
0 |
0 |
0 |
0.000 |
Average: |
67.0 |
0.5 |
0.337 |
0 |
0 |
0 |
0.000 |
57 |
104 |
|
E |
6 |
2 |
11747 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13321 |
61.1 |
-0.1 |
0.458 |
1 |
0 |
0 |
0.008 |
105 |
|
S |
5 |
2 |
11738 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13329 |
60.3 |
-0.2 |
0.426 |
1 |
0 |
0 |
0.008 |
Average: |
60.7 |
-0.1 |
0.442 |
1 |
0 |
0 |
0.008 |
58 |
106 |
|
U |
5 |
2 |
12737 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
12355 |
58.5 |
0.6 |
0.747 |
0 |
0 |
0 |
0.000 |
59 |
107 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12725 |
56.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.139 |
108 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
6 |
2 |
12737 |
55.0 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.139 |
Average: |
55.9 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.139 |
60 |
109 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
14 |
5 |
10204 |
55.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.100 |
61 |
110 |
|
[BO2]b:201 |
4 |
1 |
594 |
◊ |
V |
x,y,z |
1_555 |
8 |
3 |
13657 |
55.2 |
1.9 |
0.740 |
0 |
0 |
0 |
0.000 |
111 |
|
[BO2]N:201 |
3 |
1 |
594 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
13674 |
55.1 |
1.9 |
0.759 |
0 |
0 |
0 |
0.000 |
Average: |
55.1 |
1.9 |
0.749 |
0 |
0 |
0 |
0.000 |
62 |
112 |
|
[CL]N:203 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
6 |
9480 |
53.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.212 |
113 |
|
[CL]b:202 |
1 |
1 |
125 |
f |
b |
x,y,z |
1_555 |
9 |
7 |
9478 |
52.3 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.212 |
Average: |
52.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.212 |
63 |
114 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
7 |
6 |
12725 |
51.7 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.158 |
64 |
115 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
11 |
6 |
11842 |
49.2 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.279 |
65 |
116 |
|
[MG]N:202 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9480 |
48.1 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.161 |
66 |
117 |
|
[MG]Y:302 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
7 |
6 |
10475 |
42.1 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.267 |
118 |
|
[MG]K:302 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
8 |
7 |
10479 |
41.1 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.267 |
Average: |
41.6 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.267 |
67 |
119 |
|
[MG]V:302 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
8 |
5 |
13657 |
40.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.237 |
68 |
120 |
|
[BO2]K:301 |
3 |
1 |
576 |
◊ |
L |
x,y,z |
1_555 |
5 |
3 |
11829 |
39.8 |
1.1 |
0.640 |
0 |
0 |
0 |
0.000 |
121 |
|
[BO2]Y:301 |
3 |
1 |
577 |
◊ |
Z |
x,y,z |
1_555 |
5 |
3 |
11842 |
37.9 |
1.0 |
0.628 |
0 |
0 |
0 |
0.000 |
Average: |
38.9 |
1.1 |
0.634 |
0 |
0 |
0 |
0.000 |
69 |
122 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13657 |
35.5 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.014 |
123 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13674 |
34.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.014 |
Average: |
35.0 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.014 |
70 |
124 |
|
[MG]K:302 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
5 |
2 |
9879 |
28.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.120 |
125 |
|
[MG]Y:302 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
9880 |
28.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.120 |
Average: |
28.2 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.120 |
71 |
126 |
|
[MG]V:302 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
11829 |
28.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.100 |
72 |
127 |
|
R |
4 |
1 |
12191 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13329 |
27.4 |
0.3 |
0.679 |
1 |
0 |
0 |
0.001 |
128 |
|
D |
4 |
1 |
12190 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13321 |
25.8 |
0.3 |
0.699 |
1 |
0 |
0 |
0.001 |
Average: |
26.6 |
0.3 |
0.689 |
1 |
0 |
0 |
0.001 |
73 |
129 |
|
[BO2]N:201 |
2 |
1 |
594 |
f |
[CL]N:203 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.055 |
130 |
|
[BO2]b:201 |
2 |
1 |
594 |
f |
[CL]b:202 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.055 |
Average: |
22.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.055 |
74 |
131 |
|
[MG]N:202 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12517 |
23.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.061 |
75 |
132 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
3 |
13657 |
21.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.019 |
133 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
3 |
13674 |
17.6 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.019 |
Average: |
19.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.019 |
76 |
134 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
9880 |
21.1 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.007 |
77 |
135 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
13674 |
17.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.052 |
78 |
136 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
12522 |
16.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
137 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
a |
x,y,z |
1_555 |
3 |
1 |
12517 |
16.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.051 |
Average: |
16.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.051 |
79 |
138 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
4 |
2 |
13329 |
12.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.015 |
139 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13321 |
8.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.015 |
Average: |
10.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.015 |
80 |
140 |
|
S |
1 |
1 |
11738 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12838 |
2.1 |
0.1 |
0.730 |
0 |
0 |
0 |
0.000 |
|