| ## |
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 |
|
C |
153 |
36 |
13070 |
◊ |
B |
x,y,z |
1_555 |
181 |
42 |
12984 |
1576.6 |
-10.7 |
0.245 |
22 |
3 |
0 |
1.000 |
2 |
|
Q |
149 |
35 |
13087 |
◊ |
P |
x,y,z |
1_555 |
183 |
42 |
12982 |
1529.7 |
-10.8 |
0.242 |
20 |
3 |
0 |
1.000 |
| Average: |
1553.2 |
-10.8 |
0.243 |
21 |
3 |
0 |
1.000 |
| 2 |
3 |
|
I |
170 |
49 |
10057 |
◊ |
H |
x,y,z |
1_555 |
156 |
43 |
13892 |
1572.1 |
-14.2 |
0.251 |
24 |
16 |
0 |
0.918 |
4 |
|
W |
174 |
49 |
10060 |
◊ |
V |
x,y,z |
1_555 |
153 |
43 |
13883 |
1570.2 |
-14.2 |
0.247 |
24 |
15 |
0 |
0.918 |
| Average: |
1571.2 |
-14.2 |
0.249 |
24 |
16 |
0 |
0.918 |
| 3 |
5 |
|
L |
164 |
40 |
12092 |
◊ |
V |
x,y,z |
1_555 |
140 |
35 |
13883 |
1459.1 |
-7.2 |
0.451 |
18 |
4 |
0 |
0.844 |
6 |
|
Z |
161 |
39 |
12095 |
◊ |
H |
x,y,z |
1_555 |
140 |
35 |
13892 |
1450.0 |
-7.2 |
0.454 |
19 |
4 |
0 |
0.844 |
| Average: |
1454.6 |
-7.2 |
0.453 |
19 |
4 |
0 |
0.844 |
| 4 |
7 |
|
U |
156 |
40 |
13010 |
◊ |
O |
x,y,z |
1_555 |
143 |
38 |
13553 |
1417.2 |
-17.5 |
0.086 |
14 |
1 |
0 |
0.406 |
8 |
|
G |
158 |
40 |
12999 |
◊ |
A |
x,y,z |
1_555 |
143 |
38 |
13579 |
1408.3 |
-17.6 |
0.085 |
13 |
2 |
0 |
0.406 |
| Average: |
1412.7 |
-17.6 |
0.086 |
14 |
2 |
0 |
0.406 |
| 5 |
9 |
|
U |
142 |
33 |
13010 |
◊ |
T |
x,y,z |
1_555 |
162 |
40 |
12583 |
1408.6 |
-14.4 |
0.127 |
17 |
4 |
0 |
0.436 |
10 |
|
G |
142 |
34 |
12999 |
◊ |
F |
x,y,z |
1_555 |
158 |
39 |
12584 |
1404.6 |
-14.3 |
0.129 |
18 |
3 |
0 |
0.436 |
| Average: |
1406.6 |
-14.4 |
0.128 |
18 |
4 |
0 |
0.436 |
| 6 |
11 |
|
P |
146 |
38 |
12982 |
◊ |
O |
x,y,z |
1_555 |
165 |
42 |
13553 |
1380.1 |
-16.6 |
0.109 |
15 |
1 |
0 |
1.000 |
12 |
|
B |
144 |
38 |
12984 |
◊ |
A |
x,y,z |
1_555 |
162 |
42 |
13579 |
1365.6 |
-16.4 |
0.114 |
16 |
1 |
0 |
1.000 |
| Average: |
1372.9 |
-16.5 |
0.111 |
16 |
1 |
0 |
1.000 |
| 7 |
13 |
|
T |
150 |
34 |
12583 |
◊ |
S |
x,y,z |
1_555 |
155 |
39 |
11973 |
1359.9 |
-13.2 |
0.139 |
18 |
4 |
0 |
1.000 |
14 |
|
F |
150 |
34 |
12584 |
◊ |
E |
x,y,z |
1_555 |
149 |
39 |
11967 |
1356.0 |
-13.2 |
0.137 |
17 |
4 |
0 |
1.000 |
| Average: |
1357.9 |
-13.2 |
0.138 |
18 |
4 |
0 |
1.000 |
| 8 |
15 |
|
b |
145 |
40 |
9659 |
◊ |
M |
x,y,z |
1_555 |
137 |
29 |
12743 |
1346.0 |
-9.5 |
0.293 |
23 |
3 |
0 |
0.580 |
16 |
|
N |
145 |
40 |
9659 |
◊ |
a |
x,y,z |
1_555 |
139 |
29 |
12721 |
1343.8 |
-9.3 |
0.305 |
22 |
3 |
0 |
0.580 |
| Average: |
1344.9 |
-9.4 |
0.299 |
23 |
3 |
0 |
0.580 |
| 9 |
17 |
|
R |
128 |
34 |
12420 |
◊ |
Q |
x,y,z |
1_555 |
145 |
38 |
13087 |
1316.7 |
-12.6 |
0.117 |
17 |
2 |
0 |
0.565 |
18 |
|
D |
129 |
35 |
12418 |
◊ |
C |
x,y,z |
1_555 |
145 |
37 |
13070 |
1313.4 |
-12.6 |
0.121 |
17 |
3 |
0 |
0.565 |
| Average: |
1315.1 |
-12.6 |
0.119 |
17 |
3 |
0 |
0.565 |
| 10 |
19 |
|
S |
114 |
30 |
11973 |
◊ |
R |
x,y,z |
1_555 |
123 |
34 |
12420 |
1069.8 |
-9.8 |
0.177 |
12 |
4 |
0 |
1.000 |
20 |
|
E |
111 |
30 |
11967 |
◊ |
D |
x,y,z |
1_555 |
121 |
34 |
12418 |
1049.4 |
-9.9 |
0.171 |
12 |
4 |
0 |
1.000 |
| Average: |
1059.6 |
-9.9 |
0.174 |
12 |
4 |
0 |
1.000 |
| 11 |
21 |
|
K |
105 |
28 |
10562 |
◊ |
W |
x,y,z |
1_555 |
103 |
25 |
10060 |
980.9 |
-3.0 |
0.576 |
19 |
4 |
0 |
0.086 |
22 |
|
Y |
103 |
28 |
10550 |
◊ |
I |
x,y,z |
1_555 |
104 |
25 |
10057 |
975.4 |
-2.9 |
0.583 |
19 |
4 |
0 |
0.086 |
| Average: |
978.1 |
-3.0 |
0.579 |
19 |
4 |
0 |
0.086 |
| 12 |
23 |
|
a |
97 |
28 |
12721 |
◊ |
Z |
x,y,z |
1_555 |
103 |
30 |
12095 |
980.7 |
0.6 |
0.679 |
14 |
10 |
0 |
0.184 |
24 |
|
M |
97 |
29 |
12743 |
◊ |
L |
x,y,z |
1_555 |
105 |
30 |
12092 |
978.7 |
0.6 |
0.681 |
14 |
10 |
0 |
0.184 |
| Average: |
979.7 |
0.6 |
0.680 |
14 |
10 |
0 |
0.184 |
| 13 |
25 |
|
M |
90 |
24 |
12743 |
◊ |
V |
x,y,z |
1_555 |
99 |
27 |
13883 |
895.8 |
-10.9 |
0.175 |
4 |
1 |
0 |
0.333 |
26 |
|
a |
86 |
24 |
12721 |
◊ |
H |
x,y,z |
1_555 |
97 |
27 |
13892 |
893.1 |
-11.0 |
0.155 |
4 |
1 |
0 |
0.333 |
| Average: |
894.5 |
-11.0 |
0.165 |
4 |
1 |
0 |
0.333 |
| 14 |
27 |
|
Y |
92 |
21 |
10550 |
◊ |
J |
x,y,z |
1_555 |
85 |
19 |
10283 |
760.1 |
-3.5 |
0.412 |
5 |
9 |
0 |
0.047 |
28 |
|
K |
91 |
20 |
10562 |
◊ |
X |
x,y,z |
1_555 |
87 |
19 |
10304 |
755.7 |
-4.2 |
0.363 |
5 |
10 |
0 |
0.047 |
| Average: |
757.9 |
-3.8 |
0.387 |
5 |
10 |
0 |
0.047 |
| 15 |
29 |
|
X |
78 |
19 |
10304 |
◊ |
J |
x,y,z |
1_555 |
78 |
19 |
10283 |
713.3 |
-4.1 |
0.344 |
16 |
2 |
0 |
0.036 |
| 16 |
30 |
|
Y |
77 |
23 |
10550 |
◊ |
X |
x,y,z |
1_555 |
70 |
19 |
10304 |
692.5 |
-1.8 |
0.534 |
9 |
5 |
0 |
0.040 |
31 |
|
K |
77 |
23 |
10562 |
◊ |
J |
x,y,z |
1_555 |
66 |
19 |
10283 |
692.2 |
-1.6 |
0.548 |
9 |
5 |
0 |
0.040 |
| Average: |
692.4 |
-1.7 |
0.541 |
9 |
5 |
0 |
0.040 |
| 17 |
32 |
|
Z |
77 |
22 |
12095 |
◊ |
Y |
x,y,z |
1_555 |
71 |
21 |
10550 |
674.2 |
-3.7 |
0.299 |
14 |
5 |
0 |
0.076 |
33 |
|
L |
74 |
22 |
12092 |
◊ |
K |
x,y,z |
1_555 |
69 |
20 |
10562 |
670.7 |
-3.7 |
0.289 |
14 |
5 |
0 |
0.076 |
| Average: |
672.5 |
-3.7 |
0.294 |
14 |
5 |
0 |
0.076 |
| 18 |
34 |
|
L |
78 |
19 |
12092 |
◊ |
W |
x,y,z |
1_555 |
87 |
21 |
10060 |
667.5 |
-4.1 |
0.376 |
7 |
6 |
0 |
0.152 |
35 |
|
Z |
79 |
19 |
12095 |
◊ |
I |
x,y,z |
1_555 |
88 |
21 |
10057 |
663.3 |
-4.1 |
0.387 |
6 |
6 |
0 |
0.152 |
| Average: |
665.4 |
-4.1 |
0.381 |
7 |
6 |
0 |
0.152 |
| 19 |
36 |
|
N |
66 |
19 |
9659 |
◊ |
M |
x,y,z |
1_555 |
72 |
22 |
12743 |
666.2 |
-1.0 |
0.579 |
9 |
6 |
0 |
0.028 |
37 |
|
b |
66 |
19 |
9659 |
◊ |
a |
x,y,z |
1_555 |
70 |
22 |
12721 |
660.3 |
-1.0 |
0.579 |
9 |
6 |
0 |
0.028 |
| Average: |
663.2 |
-1.0 |
0.579 |
9 |
6 |
0 |
0.028 |
| 20 |
38 |
|
V |
61 |
17 |
13883 |
◊ |
O |
x,y,z |
1_555 |
74 |
20 |
13553 |
659.2 |
-4.4 |
0.473 |
11 |
4 |
0 |
0.061 |
39 |
|
H |
62 |
17 |
13892 |
◊ |
A |
x,y,z |
1_555 |
75 |
20 |
13579 |
654.3 |
-4.1 |
0.492 |
11 |
4 |
0 |
0.061 |
| Average: |
656.7 |
-4.2 |
0.482 |
11 |
4 |
0 |
0.061 |
| 21 |
40 |
|
H |
61 |
15 |
13892 |
◊ |
G |
x,y,z |
1_555 |
70 |
18 |
12999 |
640.3 |
-0.4 |
0.617 |
10 |
13 |
0 |
0.026 |
41 |
|
V |
64 |
16 |
13883 |
◊ |
U |
x,y,z |
1_555 |
70 |
18 |
13010 |
639.1 |
-0.5 |
0.610 |
11 |
11 |
0 |
0.026 |
| Average: |
639.7 |
-0.4 |
0.614 |
11 |
12 |
0 |
0.026 |
| 22 |
42 |
|
N |
70 |
16 |
9659 |
◊ |
b |
x,y,z |
1_555 |
70 |
16 |
9659 |
640.1 |
-4.5 |
0.331 |
8 |
4 |
0 |
0.020 |
| 23 |
43 |
|
J |
64 |
21 |
10283 |
◊ |
I |
x,y,z |
1_555 |
71 |
24 |
10057 |
605.4 |
-4.4 |
0.319 |
11 |
4 |
0 |
0.060 |
44 |
|
X |
58 |
21 |
10304 |
◊ |
W |
x,y,z |
1_555 |
69 |
24 |
10060 |
597.0 |
-4.3 |
0.312 |
10 |
4 |
0 |
0.060 |
| Average: |
601.2 |
-4.4 |
0.315 |
11 |
4 |
0 |
0.060 |
| 24 |
45 |
|
M |
69 |
18 |
12743 |
◊ |
E |
x,y,z |
1_555 |
58 |
14 |
11967 |
598.1 |
-2.9 |
0.441 |
6 |
3 |
0 |
0.019 |
46 |
|
a |
67 |
18 |
12721 |
◊ |
S |
x,y,z |
1_555 |
59 |
14 |
11973 |
597.3 |
-2.7 |
0.443 |
5 |
3 |
0 |
0.019 |
| Average: |
597.7 |
-2.8 |
0.442 |
6 |
3 |
0 |
0.019 |
| 25 |
47 |
|
J |
60 |
16 |
10283 |
◊ |
B |
x,y,z |
1_555 |
55 |
13 |
12984 |
556.5 |
-0.3 |
0.593 |
11 |
4 |
0 |
0.019 |
48 |
|
X |
60 |
16 |
10304 |
◊ |
P |
x,y,z |
1_555 |
55 |
13 |
12982 |
553.8 |
-0.2 |
0.590 |
11 |
4 |
0 |
0.019 |
| Average: |
555.1 |
-0.2 |
0.592 |
11 |
4 |
0 |
0.019 |
| 26 |
49 |
|
Z |
56 |
15 |
12095 |
◊ |
R |
x,y,z |
1_555 |
55 |
13 |
12420 |
542.4 |
2.0 |
0.775 |
7 |
4 |
0 |
0.006 |
50 |
|
L |
56 |
14 |
12092 |
◊ |
D |
x,y,z |
1_555 |
54 |
13 |
12418 |
537.8 |
1.9 |
0.772 |
7 |
4 |
0 |
0.006 |
| Average: |
540.1 |
2.0 |
0.774 |
7 |
4 |
0 |
0.006 |
| 27 |
51 |
|
I |
59 |
15 |
10057 |
◊ |
A |
x,y,z |
1_555 |
45 |
13 |
13579 |
531.4 |
-3.0 |
0.477 |
7 |
2 |
0 |
0.040 |
52 |
|
W |
60 |
16 |
10060 |
◊ |
O |
x,y,z |
1_555 |
45 |
13 |
13553 |
528.4 |
-3.0 |
0.478 |
7 |
2 |
0 |
0.040 |
| Average: |
529.9 |
-3.0 |
0.477 |
7 |
2 |
0 |
0.040 |
| 28 |
53 |
|
b |
55 |
20 |
9659 |
◊ |
V |
x,y,z |
1_555 |
54 |
20 |
13883 |
496.9 |
-1.4 |
0.596 |
9 |
5 |
0 |
0.078 |
54 |
|
N |
54 |
19 |
9659 |
◊ |
H |
x,y,z |
1_555 |
56 |
20 |
13892 |
494.1 |
-1.3 |
0.598 |
9 |
5 |
0 |
0.078 |
| Average: |
495.5 |
-1.4 |
0.597 |
9 |
5 |
0 |
0.078 |
| 29 |
55 |
|
b |
57 |
16 |
9659 |
◊ |
T |
x,y,z |
1_555 |
49 |
12 |
12583 |
492.6 |
-1.9 |
0.501 |
7 |
1 |
0 |
0.012 |
56 |
|
N |
59 |
16 |
9659 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
12584 |
491.0 |
-2.0 |
0.487 |
7 |
1 |
0 |
0.012 |
| Average: |
491.8 |
-1.9 |
0.494 |
7 |
1 |
0 |
0.012 |
| 30 |
57 |
|
W |
47 |
11 |
10060 |
◊ |
P |
x,y,z |
1_555 |
57 |
13 |
12982 |
480.4 |
-1.9 |
0.443 |
5 |
1 |
0 |
0.014 |
58 |
|
I |
46 |
11 |
10057 |
◊ |
B |
x,y,z |
1_555 |
53 |
13 |
12984 |
477.5 |
-1.9 |
0.435 |
5 |
1 |
0 |
0.014 |
| Average: |
479.0 |
-1.9 |
0.439 |
5 |
1 |
0 |
0.014 |
| 31 |
59 |
|
N |
51 |
13 |
9659 |
◊ |
G |
x,y,z |
1_555 |
50 |
13 |
12999 |
460.4 |
-2.1 |
0.462 |
2 |
1 |
0 |
0.012 |
60 |
|
b |
52 |
13 |
9659 |
◊ |
U |
x,y,z |
1_555 |
49 |
13 |
13010 |
453.8 |
-2.1 |
0.463 |
2 |
1 |
0 |
0.012 |
| Average: |
457.1 |
-2.1 |
0.462 |
2 |
1 |
0 |
0.012 |
| 32 |
61 |
|
M |
50 |
12 |
12743 |
◊ |
F |
x,y,z |
1_555 |
57 |
16 |
12584 |
449.3 |
0.0 |
0.681 |
7 |
7 |
0 |
0.009 |
62 |
|
a |
49 |
12 |
12721 |
◊ |
T |
x,y,z |
1_555 |
57 |
16 |
12583 |
448.6 |
0.0 |
0.679 |
7 |
7 |
0 |
0.009 |
| Average: |
448.9 |
0.0 |
0.680 |
7 |
7 |
0 |
0.009 |
| 33 |
63 |
|
P |
41 |
16 |
12982 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
13 |
12418 |
430.9 |
-2.7 |
0.410 |
4 |
0 |
0 |
0.000 |
| 34 |
64 |
|
K |
42 |
10 |
10562 |
◊ |
D |
x,y,z |
1_555 |
48 |
13 |
12418 |
429.4 |
-3.3 |
0.373 |
4 |
8 |
0 |
0.020 |
65 |
|
Y |
39 |
10 |
10550 |
◊ |
R |
x,y,z |
1_555 |
45 |
13 |
12420 |
425.8 |
-3.2 |
0.365 |
3 |
8 |
0 |
0.020 |
| Average: |
427.6 |
-3.3 |
0.369 |
4 |
8 |
0 |
0.020 |
| 35 |
66 |
|
J |
41 |
9 |
10283 |
◊ |
C |
x,y,z |
1_555 |
44 |
11 |
13070 |
402.5 |
-2.8 |
0.271 |
5 |
4 |
0 |
0.018 |
67 |
|
X |
40 |
10 |
10304 |
◊ |
Q |
x,y,z |
1_555 |
44 |
11 |
13087 |
401.2 |
-2.9 |
0.256 |
5 |
4 |
0 |
0.018 |
| Average: |
401.8 |
-2.8 |
0.264 |
5 |
4 |
0 |
0.018 |
| 36 |
68 |
|
Z |
33 |
8 |
12095 |
◊ |
S |
x,y,z |
1_555 |
45 |
12 |
11973 |
361.4 |
0.1 |
0.551 |
4 |
2 |
0 |
0.007 |
69 |
|
L |
33 |
8 |
12092 |
◊ |
E |
x,y,z |
1_555 |
44 |
12 |
11967 |
360.6 |
0.1 |
0.551 |
4 |
2 |
0 |
0.007 |
| Average: |
361.0 |
0.1 |
0.551 |
4 |
2 |
0 |
0.007 |
| 37 |
70 |
|
[BO2]V:301 |
27 |
1 |
612 |
cf |
V |
x,y,z |
1_555 |
50 |
20 |
13883 |
356.6 |
0.2 |
0.564 |
7 |
0 |
0 |
0.156 |
71 |
|
[BO2]H:301 |
27 |
1 |
612 |
cf |
H |
x,y,z |
1_555 |
51 |
20 |
13892 |
354.5 |
0.2 |
0.571 |
7 |
0 |
0 |
0.156 |
| Average: |
355.5 |
0.2 |
0.568 |
7 |
0 |
0 |
0.156 |
| 38 |
72 |
|
[BO2]b:201 |
26 |
1 |
593 |
cf |
b |
x,y,z |
1_555 |
51 |
19 |
9659 |
344.8 |
0.1 |
0.439 |
8 |
0 |
0 |
0.099 |
73 |
|
[BO2]N:201 |
26 |
1 |
595 |
cf |
N |
x,y,z |
1_555 |
49 |
19 |
9659 |
342.9 |
0.1 |
0.437 |
8 |
0 |
0 |
0.099 |
| Average: |
343.8 |
0.1 |
0.438 |
8 |
0 |
0 |
0.099 |
| 39 |
74 |
|
K |
33 |
13 |
10562 |
◊ |
C |
x,y,z |
1_555 |
39 |
11 |
13070 |
341.5 |
2.2 |
0.802 |
5 |
8 |
0 |
0.004 |
75 |
|
Y |
33 |
13 |
10550 |
◊ |
Q |
x,y,z |
1_555 |
38 |
11 |
13087 |
332.5 |
2.1 |
0.796 |
5 |
8 |
0 |
0.004 |
| Average: |
337.0 |
2.1 |
0.799 |
5 |
8 |
0 |
0.004 |
| 40 |
76 |
|
[BO2]Y:301 |
25 |
1 |
583 |
cf |
Y |
x,y,z |
1_555 |
46 |
19 |
10550 |
340.6 |
0.3 |
0.439 |
7 |
0 |
0 |
0.100 |
77 |
|
[BO2]K:301 |
25 |
1 |
582 |
cf |
K |
x,y,z |
1_555 |
47 |
20 |
10562 |
340.5 |
0.3 |
0.433 |
7 |
0 |
0 |
0.100 |
| Average: |
340.5 |
0.3 |
0.436 |
7 |
0 |
0 |
0.100 |
| 41 |
78 |
|
V |
28 |
6 |
13883 |
◊ |
P |
x,y,z |
1_555 |
39 |
10 |
12982 |
284.3 |
-3.2 |
0.350 |
1 |
0 |
0 |
0.012 |
79 |
|
H |
27 |
5 |
13892 |
◊ |
B |
x,y,z |
1_555 |
37 |
10 |
12984 |
282.6 |
-3.1 |
0.353 |
1 |
0 |
0 |
0.012 |
| Average: |
283.5 |
-3.2 |
0.352 |
1 |
0 |
0 |
0.012 |
| 42 |
80 |
|
U |
39 |
11 |
13010 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
30 |
14 |
12999 |
280.9 |
1.7 |
0.756 |
2 |
0 |
0 |
0.000 |
| 43 |
81 |
|
U |
38 |
13 |
13010 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
34 |
13 |
13579 |
274.5 |
1.9 |
0.793 |
2 |
1 |
0 |
0.000 |
| 44 |
82 |
|
T |
36 |
12 |
12583 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
14 |
12584 |
267.3 |
1.7 |
0.798 |
2 |
2 |
0 |
0.000 |
| 45 |
83 |
|
R |
38 |
12 |
12420 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
18 |
7 |
12984 |
239.0 |
-2.5 |
0.118 |
3 |
0 |
0 |
0.000 |
| 46 |
84 |
|
T |
15 |
4 |
12583 |
◊ |
O |
x,y,z |
1_555 |
18 |
4 |
13553 |
148.8 |
-2.0 |
0.371 |
2 |
0 |
0 |
0.034 |
85 |
|
F |
15 |
4 |
12584 |
◊ |
A |
x,y,z |
1_555 |
18 |
4 |
13579 |
148.4 |
-2.0 |
0.370 |
2 |
0 |
0 |
0.034 |
| Average: |
148.6 |
-2.0 |
0.371 |
2 |
0 |
0 |
0.034 |
| 47 |
86 |
|
E |
19 |
7 |
11967 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
12984 |
144.7 |
1.0 |
0.653 |
2 |
1 |
0 |
0.003 |
87 |
|
S |
19 |
7 |
11973 |
◊ |
P |
x,y,z |
1_555 |
12 |
4 |
12982 |
139.2 |
0.9 |
0.654 |
2 |
1 |
0 |
0.003 |
| Average: |
141.9 |
0.9 |
0.654 |
2 |
1 |
0 |
0.003 |
| 48 |
88 |
|
T |
17 |
6 |
12583 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12982 |
137.2 |
-0.2 |
0.609 |
1 |
0 |
0 |
0.008 |
89 |
|
F |
16 |
5 |
12584 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12984 |
135.8 |
-0.2 |
0.604 |
1 |
0 |
0 |
0.008 |
| Average: |
136.5 |
-0.2 |
0.606 |
1 |
0 |
0 |
0.008 |
| 49 |
90 |
|
R |
15 |
4 |
12420 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12982 |
133.0 |
0.5 |
0.682 |
0 |
2 |
0 |
0.000 |
91 |
|
D |
16 |
4 |
12418 |
◊ |
B |
x,y,z |
1_555 |
15 |
3 |
12984 |
130.5 |
0.5 |
0.685 |
0 |
2 |
0 |
0.000 |
| Average: |
131.7 |
0.5 |
0.683 |
0 |
2 |
0 |
0.000 |
| 50 |
92 |
|
U |
15 |
3 |
13010 |
◊ |
P |
x,y,z |
1_555 |
13 |
2 |
12982 |
130.5 |
-2.7 |
0.136 |
1 |
0 |
0 |
0.054 |
93 |
|
G |
15 |
3 |
12999 |
◊ |
B |
x,y,z |
1_555 |
12 |
2 |
12984 |
126.1 |
-2.7 |
0.137 |
1 |
0 |
0 |
0.054 |
| Average: |
128.3 |
-2.7 |
0.136 |
1 |
0 |
0 |
0.054 |
| 51 |
94 |
|
T |
15 |
5 |
12583 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
4 |
12999 |
112.5 |
-0.1 |
0.534 |
2 |
0 |
0 |
0.000 |
| 52 |
95 |
|
Y |
14 |
3 |
10550 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
13892 |
103.1 |
-1.8 |
0.273 |
0 |
0 |
0 |
0.013 |
96 |
|
K |
14 |
3 |
10562 |
◊ |
V |
x,y,z |
1_555 |
7 |
2 |
13883 |
101.2 |
-1.8 |
0.267 |
0 |
0 |
0 |
0.013 |
| Average: |
102.2 |
-1.8 |
0.270 |
0 |
0 |
0 |
0.013 |
| 53 |
97 |
|
Q |
16 |
4 |
13087 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13553 |
94.3 |
-1.4 |
0.358 |
1 |
0 |
0 |
0.040 |
98 |
|
C |
16 |
4 |
13070 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13579 |
90.7 |
-1.3 |
0.367 |
0 |
0 |
0 |
0.040 |
| Average: |
92.5 |
-1.3 |
0.362 |
1 |
0 |
0 |
0.040 |
| 54 |
99 |
|
T |
8 |
3 |
12583 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
11967 |
83.5 |
-0.1 |
0.534 |
2 |
0 |
0 |
0.000 |
| 55 |
100 |
|
E |
8 |
3 |
11967 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
13579 |
71.5 |
-0.2 |
0.463 |
1 |
0 |
0 |
0.006 |
101 |
|
S |
8 |
3 |
11973 |
◊ |
O |
x,y,z |
1_555 |
7 |
2 |
13553 |
69.3 |
-0.2 |
0.465 |
1 |
0 |
0 |
0.006 |
| Average: |
70.4 |
-0.2 |
0.464 |
1 |
0 |
0 |
0.006 |
| 56 |
102 |
|
a |
7 |
3 |
12721 |
◊ |
G |
x,y,z |
1_555 |
7 |
4 |
12999 |
67.2 |
1.0 |
0.683 |
0 |
0 |
0 |
0.000 |
103 |
|
M |
8 |
3 |
12743 |
◊ |
U |
x,y,z |
1_555 |
7 |
4 |
13010 |
65.6 |
0.8 |
0.665 |
0 |
0 |
0 |
0.000 |
| Average: |
66.4 |
0.9 |
0.674 |
0 |
0 |
0 |
0.000 |
| 57 |
104 |
|
[BO2]H:301 |
8 |
1 |
612 |
◊ |
I |
x,y,z |
1_555 |
10 |
4 |
10057 |
66.2 |
0.4 |
0.335 |
0 |
0 |
0 |
0.000 |
105 |
|
[BO2]V:301 |
8 |
1 |
612 |
◊ |
W |
x,y,z |
1_555 |
10 |
4 |
10060 |
65.3 |
0.5 |
0.332 |
0 |
0 |
0 |
0.000 |
| Average: |
65.8 |
0.5 |
0.334 |
0 |
0 |
0 |
0.000 |
| 58 |
106 |
|
U |
5 |
2 |
13010 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
12584 |
60.7 |
0.7 |
0.778 |
0 |
0 |
0 |
0.000 |
| 59 |
107 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12999 |
56.8 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.142 |
108 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
7 |
2 |
13010 |
55.4 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.142 |
| Average: |
56.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.142 |
| 60 |
109 |
|
[BO2]b:201 |
4 |
1 |
593 |
◊ |
V |
x,y,z |
1_555 |
8 |
3 |
13883 |
55.9 |
1.8 |
0.737 |
0 |
0 |
0 |
0.000 |
110 |
|
[BO2]N:201 |
3 |
1 |
595 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
13892 |
54.6 |
1.8 |
0.757 |
0 |
0 |
0 |
0.000 |
| Average: |
55.2 |
1.8 |
0.747 |
0 |
0 |
0 |
0.000 |
| 61 |
111 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
10283 |
54.9 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.100 |
| 62 |
112 |
|
[CL]b:202 |
1 |
1 |
125 |
f |
b |
x,y,z |
1_555 |
9 |
7 |
9659 |
53.7 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.212 |
113 |
|
[CL]N:203 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
7 |
9659 |
53.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.212 |
| Average: |
53.5 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.212 |
| 63 |
114 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
9 |
6 |
12095 |
52.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.293 |
| 64 |
115 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
7 |
6 |
12999 |
51.4 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.156 |
| 65 |
116 |
|
[MG]N:202 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9659 |
48.6 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.165 |
| 66 |
117 |
|
[BO2]K:301 |
3 |
1 |
582 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
12092 |
44.2 |
0.8 |
0.626 |
0 |
0 |
0 |
0.000 |
118 |
|
[BO2]Y:301 |
3 |
1 |
583 |
◊ |
Z |
x,y,z |
1_555 |
4 |
2 |
12095 |
44.2 |
0.8 |
0.617 |
0 |
0 |
0 |
0.000 |
| Average: |
44.2 |
0.8 |
0.622 |
0 |
0 |
0 |
0.000 |
| 67 |
119 |
|
[MG]Y:302 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
7 |
6 |
10550 |
42.4 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.070 |
| 68 |
120 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13892 |
35.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
121 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13883 |
34.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
34.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
| 69 |
122 |
|
R |
3 |
1 |
12420 |
◊ |
O |
x,y,z |
1_555 |
1 |
1 |
13553 |
32.1 |
0.5 |
0.792 |
1 |
0 |
0 |
0.000 |
123 |
|
D |
3 |
1 |
12418 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13579 |
31.1 |
0.5 |
0.786 |
1 |
0 |
0 |
0.000 |
| Average: |
31.6 |
0.5 |
0.789 |
1 |
0 |
0 |
0.000 |
| 70 |
124 |
|
[MG]Y:302 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
10057 |
28.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.018 |
| 71 |
125 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
10057 |
26.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.009 |
| 72 |
126 |
|
[BO2]b:201 |
2 |
1 |
593 |
f |
[CL]b:202 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.057 |
127 |
|
[BO2]N:201 |
2 |
1 |
595 |
f |
[CL]N:203 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.057 |
| Average: |
22.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.057 |
| 73 |
128 |
|
[MG]N:202 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12721 |
23.0 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.062 |
| 74 |
129 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
3 |
13892 |
21.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.018 |
130 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
3 |
13883 |
18.9 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.018 |
| Average: |
20.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.018 |
| 75 |
131 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
a |
x,y,z |
1_555 |
3 |
1 |
12721 |
17.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
132 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
12743 |
16.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
| Average: |
16.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.051 |
| 76 |
133 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13892 |
13.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.033 |
| 77 |
134 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13553 |
10.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.018 |
135 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13579 |
9.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.018 |
| Average: |
10.0 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.018 |
|