| ## |
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 |
|
W |
170 |
47 |
9937 |
◊ |
V |
x,y,z |
1_555 |
157 |
42 |
13124 |
1591.0 |
-13.4 |
0.290 |
25 |
17 |
0 |
0.934 |
2 |
|
I |
174 |
50 |
9939 |
◊ |
H |
x,y,z |
1_555 |
153 |
43 |
13117 |
1577.3 |
-14.2 |
0.262 |
27 |
13 |
0 |
0.934 |
| Average: |
1584.1 |
-13.8 |
0.276 |
26 |
15 |
0 |
0.934 |
| 2 |
3 |
|
C |
156 |
35 |
13202 |
◊ |
B |
x,y,z |
1_555 |
178 |
43 |
13048 |
1579.7 |
-9.2 |
0.294 |
20 |
3 |
0 |
1.000 |
4 |
|
Q |
145 |
35 |
13221 |
◊ |
P |
x,y,z |
1_555 |
179 |
42 |
13090 |
1547.6 |
-10.1 |
0.257 |
19 |
3 |
0 |
1.000 |
| Average: |
1563.6 |
-9.6 |
0.276 |
20 |
3 |
0 |
1.000 |
| 3 |
5 |
|
G |
158 |
40 |
12852 |
◊ |
A |
x,y,z |
1_555 |
139 |
37 |
13356 |
1424.4 |
-15.7 |
0.143 |
14 |
3 |
0 |
0.317 |
6 |
|
U |
155 |
41 |
12854 |
◊ |
O |
x,y,z |
1_555 |
140 |
39 |
13309 |
1418.6 |
-15.6 |
0.156 |
15 |
4 |
0 |
0.317 |
| Average: |
1421.5 |
-15.6 |
0.149 |
15 |
4 |
0 |
0.317 |
| 4 |
7 |
|
Z |
154 |
37 |
11815 |
◊ |
H |
x,y,z |
1_555 |
134 |
35 |
13117 |
1387.7 |
-6.6 |
0.486 |
18 |
4 |
0 |
0.856 |
8 |
|
L |
148 |
37 |
11785 |
◊ |
V |
x,y,z |
1_555 |
134 |
35 |
13124 |
1384.7 |
-5.7 |
0.529 |
17 |
5 |
0 |
0.856 |
| Average: |
1386.2 |
-6.2 |
0.507 |
18 |
5 |
0 |
0.856 |
| 5 |
9 |
|
G |
139 |
32 |
12852 |
◊ |
F |
x,y,z |
1_555 |
153 |
40 |
12463 |
1382.7 |
-13.4 |
0.162 |
20 |
4 |
0 |
0.547 |
10 |
|
U |
140 |
33 |
12854 |
◊ |
T |
x,y,z |
1_555 |
161 |
41 |
12414 |
1377.6 |
-13.8 |
0.170 |
18 |
3 |
0 |
0.547 |
| Average: |
1380.2 |
-13.6 |
0.166 |
19 |
4 |
0 |
0.547 |
| 6 |
11 |
|
P |
142 |
38 |
13090 |
◊ |
O |
x,y,z |
1_555 |
156 |
42 |
13309 |
1375.4 |
-14.6 |
0.181 |
14 |
1 |
0 |
0.360 |
12 |
|
B |
141 |
37 |
13048 |
◊ |
A |
x,y,z |
1_555 |
151 |
43 |
13356 |
1372.3 |
-16.4 |
0.110 |
12 |
1 |
0 |
0.360 |
| Average: |
1373.9 |
-15.5 |
0.145 |
13 |
1 |
0 |
0.360 |
| 7 |
13 |
|
T |
149 |
34 |
12414 |
◊ |
S |
x,y,z |
1_555 |
145 |
39 |
12028 |
1339.0 |
-12.2 |
0.175 |
14 |
4 |
0 |
1.000 |
14 |
|
F |
146 |
34 |
12463 |
◊ |
E |
x,y,z |
1_555 |
146 |
39 |
11982 |
1327.9 |
-12.6 |
0.158 |
13 |
4 |
0 |
1.000 |
| Average: |
1333.4 |
-12.4 |
0.167 |
14 |
4 |
0 |
1.000 |
| 8 |
15 |
|
2 |
143 |
42 |
9631 |
◊ |
M |
x,y,z |
1_555 |
139 |
30 |
12455 |
1308.2 |
-6.7 |
0.456 |
24 |
4 |
0 |
0.837 |
16 |
|
N |
143 |
41 |
9622 |
◊ |
1 |
x,y,z |
1_555 |
133 |
30 |
12461 |
1300.8 |
-7.7 |
0.409 |
23 |
4 |
0 |
0.837 |
| Average: |
1304.5 |
-7.2 |
0.432 |
24 |
4 |
0 |
0.837 |
| 9 |
17 |
|
D |
125 |
36 |
12850 |
◊ |
C |
x,y,z |
1_555 |
142 |
38 |
13202 |
1290.1 |
-11.6 |
0.120 |
17 |
3 |
0 |
1.000 |
18 |
|
R |
133 |
36 |
12817 |
◊ |
Q |
x,y,z |
1_555 |
139 |
37 |
13221 |
1285.2 |
-10.6 |
0.161 |
15 |
2 |
0 |
1.000 |
| Average: |
1287.6 |
-11.1 |
0.140 |
16 |
3 |
0 |
1.000 |
| 10 |
19 |
|
S |
125 |
37 |
12028 |
◊ |
R |
x,y,z |
1_555 |
127 |
37 |
12817 |
1251.0 |
-7.4 |
0.271 |
16 |
4 |
0 |
1.000 |
20 |
|
E |
125 |
37 |
11982 |
◊ |
D |
x,y,z |
1_555 |
125 |
38 |
12850 |
1247.9 |
-8.4 |
0.242 |
14 |
4 |
0 |
1.000 |
| Average: |
1249.4 |
-7.9 |
0.257 |
15 |
4 |
0 |
1.000 |
| 11 |
21 |
|
Y |
107 |
28 |
10303 |
◊ |
I |
x,y,z |
1_555 |
101 |
24 |
9939 |
977.0 |
-3.2 |
0.559 |
16 |
4 |
0 |
0.240 |
22 |
|
K |
105 |
28 |
10286 |
◊ |
W |
x,y,z |
1_555 |
105 |
25 |
9937 |
965.5 |
-2.4 |
0.614 |
18 |
5 |
0 |
0.240 |
| Average: |
971.3 |
-2.8 |
0.586 |
17 |
5 |
0 |
0.240 |
| 12 |
23 |
|
1 |
96 |
28 |
12461 |
◊ |
Z |
x,y,z |
1_555 |
101 |
30 |
11815 |
961.0 |
1.1 |
0.726 |
14 |
12 |
0 |
0.110 |
24 |
|
M |
96 |
29 |
12455 |
◊ |
L |
x,y,z |
1_555 |
96 |
30 |
11785 |
946.9 |
1.4 |
0.727 |
14 |
10 |
0 |
0.110 |
| Average: |
954.0 |
1.2 |
0.726 |
14 |
11 |
0 |
0.110 |
| 13 |
25 |
|
1 |
89 |
24 |
12461 |
◊ |
H |
x,y,z |
1_555 |
99 |
28 |
13117 |
898.5 |
-10.6 |
0.178 |
3 |
2 |
0 |
0.216 |
26 |
|
M |
90 |
24 |
12455 |
◊ |
V |
x,y,z |
1_555 |
97 |
27 |
13124 |
895.1 |
-11.3 |
0.166 |
4 |
2 |
0 |
0.216 |
| Average: |
896.8 |
-11.0 |
0.172 |
4 |
2 |
0 |
0.216 |
| 14 |
27 |
|
K |
90 |
21 |
10286 |
◊ |
X |
x,y,z |
1_555 |
87 |
19 |
10401 |
792.6 |
-2.5 |
0.498 |
8 |
9 |
0 |
0.210 |
28 |
|
Y |
88 |
21 |
10303 |
◊ |
J |
x,y,z |
1_555 |
87 |
19 |
10367 |
784.4 |
-4.6 |
0.373 |
9 |
9 |
0 |
0.210 |
| Average: |
788.5 |
-3.5 |
0.435 |
9 |
9 |
0 |
0.210 |
| 15 |
29 |
|
Z |
83 |
22 |
11815 |
◊ |
I |
x,y,z |
1_555 |
88 |
21 |
9939 |
703.8 |
-2.6 |
0.488 |
7 |
6 |
0 |
0.155 |
30 |
|
L |
83 |
22 |
11785 |
◊ |
W |
x,y,z |
1_555 |
87 |
21 |
9937 |
697.8 |
-3.2 |
0.453 |
7 |
6 |
0 |
0.155 |
| Average: |
700.8 |
-2.9 |
0.471 |
7 |
6 |
0 |
0.155 |
| 16 |
31 |
|
Z |
76 |
22 |
11815 |
◊ |
Y |
x,y,z |
1_555 |
77 |
23 |
10303 |
693.3 |
-3.7 |
0.332 |
11 |
5 |
0 |
0.200 |
32 |
|
L |
74 |
24 |
11785 |
◊ |
K |
x,y,z |
1_555 |
76 |
23 |
10286 |
689.6 |
-3.0 |
0.343 |
12 |
6 |
0 |
0.200 |
| Average: |
691.4 |
-3.3 |
0.338 |
12 |
6 |
0 |
0.200 |
| 17 |
33 |
|
X |
74 |
19 |
10401 |
◊ |
J |
x,y,z |
1_555 |
74 |
19 |
10367 |
681.6 |
-3.1 |
0.420 |
11 |
1 |
0 |
0.073 |
| 18 |
34 |
|
V |
60 |
17 |
13124 |
◊ |
O |
x,y,z |
1_555 |
75 |
21 |
13309 |
668.3 |
-4.8 |
0.462 |
12 |
4 |
0 |
0.108 |
35 |
|
H |
62 |
17 |
13117 |
◊ |
A |
x,y,z |
1_555 |
75 |
21 |
13356 |
654.6 |
-4.8 |
0.476 |
11 |
3 |
0 |
0.108 |
| Average: |
661.4 |
-4.8 |
0.469 |
12 |
4 |
0 |
0.108 |
| 19 |
36 |
|
H |
64 |
15 |
13117 |
◊ |
G |
x,y,z |
1_555 |
69 |
17 |
12852 |
656.4 |
-0.8 |
0.604 |
12 |
13 |
0 |
0.076 |
37 |
|
V |
61 |
15 |
13124 |
◊ |
U |
x,y,z |
1_555 |
70 |
17 |
12854 |
642.5 |
-0.4 |
0.643 |
10 |
12 |
0 |
0.076 |
| Average: |
649.5 |
-0.6 |
0.624 |
11 |
13 |
0 |
0.076 |
| 20 |
38 |
|
Y |
67 |
23 |
10303 |
◊ |
X |
x,y,z |
1_555 |
59 |
18 |
10401 |
630.9 |
-1.2 |
0.580 |
8 |
3 |
0 |
0.089 |
39 |
|
K |
69 |
23 |
10286 |
◊ |
J |
x,y,z |
1_555 |
62 |
18 |
10367 |
630.6 |
-1.1 |
0.598 |
7 |
3 |
0 |
0.089 |
| Average: |
630.8 |
-1.2 |
0.589 |
8 |
3 |
0 |
0.089 |
| 21 |
40 |
|
N |
73 |
16 |
9622 |
◊ |
2 |
x,y,z |
1_555 |
71 |
16 |
9631 |
623.8 |
-4.2 |
0.365 |
12 |
4 |
0 |
0.053 |
| 22 |
41 |
|
N |
61 |
19 |
9622 |
◊ |
M |
x,y,z |
1_555 |
71 |
22 |
12455 |
615.9 |
-2.0 |
0.535 |
8 |
2 |
0 |
0.063 |
42 |
|
2 |
60 |
18 |
9631 |
◊ |
1 |
x,y,z |
1_555 |
69 |
21 |
12461 |
611.0 |
-2.5 |
0.515 |
8 |
2 |
0 |
0.063 |
| Average: |
613.5 |
-2.2 |
0.525 |
8 |
2 |
0 |
0.063 |
| 23 |
43 |
|
1 |
67 |
20 |
12461 |
◊ |
S |
x,y,z |
1_555 |
57 |
14 |
12028 |
608.0 |
-2.1 |
0.502 |
8 |
3 |
0 |
0.033 |
44 |
|
M |
65 |
18 |
12455 |
◊ |
E |
x,y,z |
1_555 |
56 |
14 |
11982 |
583.8 |
-2.6 |
0.459 |
7 |
3 |
0 |
0.033 |
| Average: |
595.9 |
-2.4 |
0.481 |
8 |
3 |
0 |
0.033 |
| 24 |
45 |
|
J |
56 |
20 |
10367 |
◊ |
I |
x,y,z |
1_555 |
64 |
23 |
9939 |
581.3 |
-3.7 |
0.354 |
9 |
5 |
0 |
0.188 |
46 |
|
X |
57 |
21 |
10401 |
◊ |
W |
x,y,z |
1_555 |
64 |
23 |
9937 |
571.3 |
-3.8 |
0.337 |
10 |
3 |
0 |
0.188 |
| Average: |
576.3 |
-3.7 |
0.345 |
10 |
4 |
0 |
0.188 |
| 25 |
47 |
|
X |
55 |
15 |
10401 |
◊ |
P |
x,y,z |
1_555 |
50 |
12 |
13090 |
545.1 |
0.2 |
0.558 |
11 |
4 |
0 |
0.033 |
48 |
|
J |
55 |
15 |
10367 |
◊ |
B |
x,y,z |
1_555 |
50 |
12 |
13048 |
541.9 |
0.0 |
0.564 |
13 |
4 |
0 |
0.033 |
| Average: |
543.5 |
0.1 |
0.561 |
12 |
4 |
0 |
0.033 |
| 26 |
49 |
|
Z |
57 |
14 |
11815 |
◊ |
R |
x,y,z |
1_555 |
58 |
15 |
12817 |
526.8 |
1.5 |
0.740 |
10 |
3 |
0 |
0.009 |
50 |
|
L |
52 |
14 |
11785 |
◊ |
D |
x,y,z |
1_555 |
57 |
15 |
12850 |
510.1 |
1.6 |
0.748 |
9 |
3 |
0 |
0.009 |
| Average: |
518.4 |
1.6 |
0.744 |
10 |
3 |
0 |
0.009 |
| 27 |
51 |
|
W |
60 |
17 |
9937 |
◊ |
O |
x,y,z |
1_555 |
45 |
12 |
13309 |
526.2 |
-3.0 |
0.483 |
6 |
2 |
0 |
0.033 |
52 |
|
I |
58 |
16 |
9939 |
◊ |
A |
x,y,z |
1_555 |
46 |
12 |
13356 |
519.1 |
-2.5 |
0.537 |
6 |
2 |
0 |
0.033 |
| Average: |
522.6 |
-2.8 |
0.510 |
6 |
2 |
0 |
0.033 |
| 28 |
53 |
|
N |
49 |
19 |
9622 |
◊ |
H |
x,y,z |
1_555 |
53 |
19 |
13117 |
485.7 |
-1.3 |
0.635 |
11 |
5 |
0 |
0.110 |
54 |
|
2 |
48 |
16 |
9631 |
◊ |
V |
x,y,z |
1_555 |
52 |
20 |
13124 |
482.4 |
-1.5 |
0.610 |
10 |
5 |
0 |
0.110 |
| Average: |
484.0 |
-1.4 |
0.623 |
11 |
5 |
0 |
0.110 |
| 29 |
55 |
|
W |
45 |
10 |
9937 |
◊ |
P |
x,y,z |
1_555 |
49 |
13 |
13090 |
475.5 |
-2.7 |
0.408 |
6 |
0 |
0 |
0.021 |
56 |
|
I |
46 |
11 |
9939 |
◊ |
B |
x,y,z |
1_555 |
52 |
13 |
13048 |
469.1 |
-2.6 |
0.429 |
5 |
0 |
0 |
0.021 |
| Average: |
472.3 |
-2.7 |
0.419 |
6 |
0 |
0 |
0.021 |
| 30 |
57 |
|
2 |
59 |
15 |
9631 |
◊ |
T |
x,y,z |
1_555 |
46 |
11 |
12414 |
446.4 |
-2.6 |
0.470 |
7 |
2 |
0 |
0.021 |
58 |
|
N |
56 |
16 |
9622 |
◊ |
F |
x,y,z |
1_555 |
44 |
11 |
12463 |
436.7 |
-2.1 |
0.505 |
7 |
2 |
0 |
0.021 |
| Average: |
441.6 |
-2.3 |
0.488 |
7 |
2 |
0 |
0.021 |
| 31 |
59 |
|
P |
45 |
15 |
13090 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
53 |
14 |
12850 |
431.9 |
-1.1 |
0.532 |
5 |
1 |
0 |
0.000 |
| 32 |
60 |
|
N |
50 |
13 |
9622 |
◊ |
G |
x,y,z |
1_555 |
49 |
13 |
12852 |
423.8 |
-3.0 |
0.385 |
2 |
2 |
0 |
0.044 |
61 |
|
2 |
50 |
13 |
9631 |
◊ |
U |
x,y,z |
1_555 |
47 |
13 |
12854 |
411.9 |
-2.7 |
0.415 |
3 |
2 |
0 |
0.044 |
| Average: |
417.8 |
-2.8 |
0.400 |
3 |
2 |
0 |
0.044 |
| 33 |
62 |
|
K |
36 |
10 |
10286 |
◊ |
D |
x,y,z |
1_555 |
45 |
13 |
12850 |
418.7 |
-2.8 |
0.395 |
3 |
8 |
0 |
0.016 |
63 |
|
Y |
37 |
10 |
10303 |
◊ |
R |
x,y,z |
1_555 |
46 |
13 |
12817 |
411.8 |
-2.7 |
0.401 |
4 |
8 |
0 |
0.016 |
| Average: |
415.2 |
-2.8 |
0.398 |
4 |
8 |
0 |
0.016 |
| 34 |
64 |
|
M |
51 |
12 |
12455 |
◊ |
F |
x,y,z |
1_555 |
52 |
16 |
12463 |
411.5 |
-1.2 |
0.616 |
7 |
7 |
0 |
0.019 |
65 |
|
1 |
48 |
12 |
12461 |
◊ |
T |
x,y,z |
1_555 |
55 |
17 |
12414 |
402.9 |
-0.8 |
0.662 |
7 |
6 |
0 |
0.019 |
| Average: |
407.2 |
-1.0 |
0.639 |
7 |
7 |
0 |
0.019 |
| 35 |
66 |
|
X |
40 |
8 |
10401 |
◊ |
Q |
x,y,z |
1_555 |
46 |
11 |
13221 |
406.1 |
-2.3 |
0.299 |
6 |
5 |
0 |
0.017 |
67 |
|
J |
42 |
10 |
10367 |
◊ |
C |
x,y,z |
1_555 |
47 |
11 |
13202 |
401.8 |
-2.9 |
0.281 |
5 |
4 |
0 |
0.017 |
| Average: |
404.0 |
-2.6 |
0.290 |
6 |
5 |
0 |
0.017 |
| 36 |
68 |
|
[BO2]H:1400 |
27 |
1 |
637 |
f |
H |
x,y,z |
1_555 |
49 |
21 |
13117 |
359.2 |
0.6 |
0.614 |
7 |
0 |
0 |
0.165 |
69 |
|
[BO2]V:1401 |
26 |
1 |
638 |
f |
V |
x,y,z |
1_555 |
49 |
21 |
13124 |
357.4 |
0.8 |
0.623 |
8 |
0 |
0 |
0.165 |
| Average: |
358.3 |
0.7 |
0.619 |
8 |
0 |
0 |
0.165 |
| 37 |
70 |
|
L |
31 |
7 |
11785 |
◊ |
E |
x,y,z |
1_555 |
49 |
13 |
11982 |
355.4 |
0.3 |
0.568 |
4 |
2 |
0 |
0.010 |
71 |
|
Z |
30 |
7 |
11815 |
◊ |
S |
x,y,z |
1_555 |
48 |
12 |
12028 |
348.7 |
-0.0 |
0.522 |
4 |
2 |
0 |
0.010 |
| Average: |
352.0 |
0.1 |
0.545 |
4 |
2 |
0 |
0.010 |
| 38 |
72 |
|
[BO2]2:1405 |
27 |
1 |
603 |
f |
2 |
x,y,z |
1_555 |
50 |
20 |
9631 |
346.5 |
-0.3 |
0.430 |
8 |
0 |
0 |
0.178 |
73 |
|
[BO2]N:1404 |
27 |
1 |
596 |
f |
N |
x,y,z |
1_555 |
47 |
18 |
9622 |
345.8 |
-0.0 |
0.444 |
8 |
0 |
0 |
0.178 |
| Average: |
346.1 |
-0.2 |
0.437 |
8 |
0 |
0 |
0.178 |
| 39 |
74 |
|
[BO2]K:1402 |
26 |
1 |
588 |
f |
K |
x,y,z |
1_555 |
47 |
20 |
10286 |
342.5 |
-0.3 |
0.416 |
8 |
0 |
0 |
0.100 |
75 |
|
[BO2]Y:1403 |
26 |
1 |
593 |
f |
Y |
x,y,z |
1_555 |
44 |
19 |
10303 |
340.9 |
0.0 |
0.422 |
7 |
0 |
0 |
0.100 |
| Average: |
341.7 |
-0.1 |
0.419 |
8 |
0 |
0 |
0.100 |
| 40 |
76 |
|
K |
30 |
13 |
10286 |
◊ |
C |
x,y,z |
1_555 |
33 |
9 |
13202 |
304.5 |
1.4 |
0.756 |
6 |
9 |
0 |
0.007 |
77 |
|
Y |
30 |
13 |
10303 |
◊ |
Q |
x,y,z |
1_555 |
32 |
9 |
13221 |
292.7 |
1.8 |
0.783 |
6 |
8 |
0 |
0.007 |
| Average: |
298.6 |
1.6 |
0.770 |
6 |
9 |
0 |
0.007 |
| 41 |
78 |
|
U |
32 |
10 |
12854 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
34 |
12 |
13356 |
301.0 |
2.0 |
0.808 |
2 |
0 |
0 |
0.000 |
| 42 |
79 |
|
T |
35 |
12 |
12414 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
33 |
12 |
12463 |
252.2 |
1.4 |
0.786 |
3 |
3 |
0 |
0.000 |
| 43 |
80 |
|
U |
33 |
12 |
12854 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
16 |
12852 |
248.8 |
0.1 |
0.553 |
0 |
0 |
0 |
0.000 |
| 44 |
81 |
|
R |
38 |
12 |
12817 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
17 |
7 |
13048 |
245.0 |
-1.5 |
0.246 |
3 |
1 |
0 |
0.000 |
| 45 |
82 |
|
T |
15 |
5 |
12414 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
13090 |
136.1 |
0.5 |
0.704 |
2 |
0 |
0 |
0.006 |
83 |
|
F |
15 |
5 |
12463 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
13048 |
133.3 |
0.6 |
0.712 |
2 |
0 |
0 |
0.006 |
| Average: |
134.7 |
0.5 |
0.708 |
2 |
0 |
0 |
0.006 |
| 46 |
84 |
|
F |
14 |
4 |
12463 |
◊ |
A |
x,y,z |
1_555 |
17 |
4 |
13356 |
135.7 |
-1.1 |
0.507 |
3 |
0 |
0 |
0.034 |
85 |
|
T |
15 |
4 |
12414 |
◊ |
O |
x,y,z |
1_555 |
17 |
4 |
13309 |
134.4 |
-1.4 |
0.469 |
2 |
0 |
0 |
0.034 |
| Average: |
135.0 |
-1.3 |
0.488 |
3 |
0 |
0 |
0.034 |
| 47 |
86 |
|
U |
16 |
4 |
12854 |
◊ |
P |
x,y,z |
1_555 |
15 |
3 |
13090 |
132.5 |
-2.8 |
0.168 |
1 |
0 |
0 |
0.044 |
87 |
|
G |
14 |
4 |
12852 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
13048 |
123.5 |
-2.6 |
0.171 |
1 |
0 |
0 |
0.044 |
| Average: |
128.0 |
-2.7 |
0.169 |
1 |
0 |
0 |
0.044 |
| 48 |
88 |
|
D |
17 |
5 |
12850 |
◊ |
B |
x,y,z |
1_555 |
16 |
3 |
13048 |
124.5 |
0.5 |
0.675 |
1 |
2 |
0 |
0.008 |
89 |
|
R |
15 |
4 |
12817 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
13090 |
119.3 |
0.8 |
0.719 |
1 |
2 |
0 |
0.008 |
| Average: |
121.9 |
0.6 |
0.697 |
1 |
2 |
0 |
0.008 |
| 49 |
90 |
|
S |
18 |
6 |
12028 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
13090 |
124.4 |
0.3 |
0.614 |
0 |
0 |
0 |
0.002 |
91 |
|
E |
15 |
5 |
11982 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13048 |
123.2 |
0.3 |
0.604 |
1 |
0 |
0 |
0.002 |
| Average: |
123.8 |
0.3 |
0.609 |
1 |
0 |
0 |
0.002 |
| 50 |
92 |
|
T |
17 |
5 |
12414 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
13 |
5 |
12852 |
111.4 |
0.0 |
0.623 |
2 |
0 |
0 |
0.000 |
| 51 |
93 |
|
T |
12 |
4 |
12414 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
16 |
5 |
11982 |
108.2 |
-0.5 |
0.515 |
1 |
0 |
0 |
0.000 |
| 52 |
94 |
|
K |
13 |
3 |
10286 |
◊ |
V |
x,y,z |
1_555 |
7 |
2 |
13124 |
101.5 |
-1.4 |
0.340 |
0 |
0 |
0 |
0.012 |
95 |
|
Y |
12 |
3 |
10303 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
13117 |
101.0 |
-1.5 |
0.328 |
0 |
0 |
0 |
0.012 |
| Average: |
101.2 |
-1.4 |
0.334 |
0 |
0 |
0 |
0.012 |
| 53 |
96 |
|
Q |
14 |
4 |
13221 |
◊ |
O |
x,y,z |
1_555 |
10 |
3 |
13309 |
90.9 |
-1.0 |
0.419 |
0 |
0 |
0 |
0.022 |
97 |
|
C |
14 |
4 |
13202 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
13356 |
85.7 |
-1.3 |
0.347 |
0 |
0 |
0 |
0.022 |
| Average: |
88.3 |
-1.2 |
0.383 |
0 |
0 |
0 |
0.022 |
| 54 |
98 |
|
[BO2]H:1400 |
8 |
1 |
637 |
◊ |
I |
x,y,z |
1_555 |
9 |
4 |
9939 |
71.6 |
0.6 |
0.335 |
0 |
0 |
0 |
0.000 |
99 |
|
[BO2]V:1401 |
7 |
1 |
638 |
◊ |
W |
x,y,z |
1_555 |
9 |
4 |
9937 |
68.6 |
0.7 |
0.397 |
0 |
0 |
0 |
0.000 |
| Average: |
70.1 |
0.6 |
0.366 |
0 |
0 |
0 |
0.000 |
| 55 |
100 |
|
M |
7 |
3 |
12455 |
◊ |
U |
x,y,z |
1_555 |
8 |
4 |
12854 |
69.9 |
1.0 |
0.737 |
1 |
0 |
0 |
0.000 |
101 |
|
1 |
7 |
3 |
12461 |
◊ |
G |
x,y,z |
1_555 |
9 |
5 |
12852 |
69.3 |
1.1 |
0.752 |
1 |
0 |
0 |
0.000 |
| Average: |
69.6 |
1.1 |
0.744 |
1 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[BO2]N:1404 |
4 |
1 |
596 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
13117 |
61.0 |
2.9 |
0.885 |
0 |
0 |
0 |
0.000 |
103 |
|
[BO2]2:1405 |
4 |
1 |
603 |
◊ |
V |
x,y,z |
1_555 |
9 |
3 |
13124 |
59.7 |
2.8 |
0.879 |
0 |
0 |
0 |
0.000 |
| Average: |
60.4 |
2.9 |
0.882 |
0 |
0 |
0 |
0.000 |
| 57 |
104 |
|
E |
7 |
2 |
11982 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13356 |
59.5 |
0.0 |
0.513 |
1 |
0 |
0 |
0.005 |
105 |
|
S |
7 |
2 |
12028 |
◊ |
O |
x,y,z |
1_555 |
5 |
1 |
13309 |
50.6 |
0.2 |
0.562 |
1 |
0 |
0 |
0.005 |
| Average: |
55.1 |
0.1 |
0.537 |
1 |
0 |
0 |
0.005 |
| 58 |
106 |
|
U |
5 |
2 |
12854 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
3 |
12463 |
49.7 |
0.3 |
0.693 |
0 |
0 |
0 |
0.000 |
| 59 |
107 |
|
[BO2]K:1402 |
5 |
1 |
588 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
11785 |
47.6 |
1.2 |
0.675 |
0 |
0 |
0 |
0.000 |
108 |
|
[BO2]Y:1403 |
5 |
1 |
593 |
◊ |
Z |
x,y,z |
1_555 |
8 |
3 |
11815 |
47.5 |
1.2 |
0.663 |
0 |
0 |
0 |
0.000 |
| Average: |
47.5 |
1.2 |
0.669 |
0 |
0 |
0 |
0.000 |
| 60 |
109 |
|
D |
3 |
2 |
12850 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
13356 |
33.9 |
0.8 |
0.854 |
1 |
0 |
0 |
0.000 |
110 |
|
R |
3 |
2 |
12817 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13309 |
33.8 |
0.7 |
0.847 |
1 |
0 |
0 |
0.000 |
| Average: |
33.8 |
0.8 |
0.851 |
1 |
0 |
0 |
0.000 |
| 61 |
111 |
|
V |
5 |
2 |
13124 |
◊ |
P |
x,y,z |
1_555 |
6 |
3 |
13090 |
16.9 |
-0.0 |
0.608 |
0 |
0 |
0 |
0.000 |
112 |
|
H |
4 |
1 |
13117 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
13048 |
14.0 |
-0.0 |
0.599 |
0 |
0 |
0 |
0.000 |
| Average: |
15.5 |
-0.0 |
0.603 |
0 |
0 |
0 |
0.000 |
| 62 |
113 |
|
S |
1 |
1 |
12028 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
13202 |
4.2 |
0.0 |
0.524 |
0 |
0 |
0 |
0.000 |
| 63 |
114 |
|
Q |
1 |
1 |
13221 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
1 |
1 |
12850 |
3.6 |
-0.0 |
0.540 |
0 |
0 |
0 |
0.000 |
|