| ## |
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 |
156 |
35 |
12906 |
◊ |
B |
x,y,z |
1_555 |
175 |
43 |
12872 |
1586.9 |
-10.0 |
0.263 |
17 |
3 |
0 |
1.000 |
2 |
|
Q |
143 |
32 |
12911 |
◊ |
P |
x,y,z |
1_555 |
172 |
41 |
12952 |
1472.2 |
-9.7 |
0.266 |
15 |
3 |
0 |
1.000 |
| Average: |
1529.6 |
-9.9 |
0.265 |
16 |
3 |
0 |
1.000 |
| 2 |
3 |
|
W |
170 |
47 |
9832 |
◊ |
V |
x,y,z |
1_555 |
148 |
40 |
13004 |
1546.9 |
-13.9 |
0.250 |
26 |
16 |
0 |
0.951 |
4 |
|
I |
168 |
47 |
9842 |
◊ |
H |
x,y,z |
1_555 |
154 |
41 |
13012 |
1536.2 |
-13.4 |
0.285 |
27 |
17 |
0 |
0.951 |
| Average: |
1541.6 |
-13.6 |
0.268 |
27 |
17 |
0 |
0.951 |
| 3 |
5 |
|
U |
156 |
40 |
12741 |
◊ |
O |
x,y,z |
1_555 |
139 |
38 |
13166 |
1408.7 |
-15.9 |
0.143 |
17 |
3 |
0 |
0.558 |
6 |
|
G |
151 |
38 |
12725 |
◊ |
A |
x,y,z |
1_555 |
138 |
37 |
13163 |
1366.3 |
-15.2 |
0.160 |
13 |
3 |
0 |
0.558 |
| Average: |
1387.5 |
-15.6 |
0.151 |
15 |
3 |
0 |
0.558 |
| 4 |
7 |
|
L |
155 |
37 |
11677 |
◊ |
V |
x,y,z |
1_555 |
137 |
35 |
13004 |
1380.6 |
-6.5 |
0.506 |
17 |
4 |
0 |
0.868 |
8 |
|
Z |
151 |
36 |
11675 |
◊ |
H |
x,y,z |
1_555 |
135 |
35 |
13012 |
1375.2 |
-6.0 |
0.520 |
17 |
4 |
0 |
0.868 |
| Average: |
1377.9 |
-6.2 |
0.513 |
17 |
4 |
0 |
0.868 |
| 5 |
9 |
|
G |
134 |
31 |
12725 |
◊ |
F |
x,y,z |
1_555 |
158 |
40 |
12258 |
1363.2 |
-13.6 |
0.161 |
20 |
4 |
0 |
0.550 |
10 |
|
U |
132 |
31 |
12741 |
◊ |
T |
x,y,z |
1_555 |
157 |
39 |
12255 |
1357.2 |
-13.6 |
0.155 |
20 |
4 |
0 |
0.550 |
| Average: |
1360.2 |
-13.6 |
0.158 |
20 |
4 |
0 |
0.550 |
| 6 |
11 |
|
P |
143 |
38 |
12952 |
◊ |
O |
x,y,z |
1_555 |
162 |
43 |
13166 |
1354.9 |
-14.5 |
0.191 |
14 |
1 |
0 |
1.000 |
12 |
|
B |
146 |
38 |
12872 |
◊ |
A |
x,y,z |
1_555 |
157 |
42 |
13163 |
1343.3 |
-15.6 |
0.146 |
13 |
2 |
0 |
1.000 |
| Average: |
1349.1 |
-15.0 |
0.169 |
14 |
2 |
0 |
1.000 |
| 7 |
13 |
|
F |
146 |
34 |
12258 |
◊ |
E |
x,y,z |
1_555 |
144 |
39 |
11759 |
1298.5 |
-12.1 |
0.181 |
14 |
4 |
0 |
1.000 |
14 |
|
T |
145 |
34 |
12255 |
◊ |
S |
x,y,z |
1_555 |
145 |
39 |
11754 |
1292.6 |
-12.1 |
0.179 |
14 |
4 |
0 |
1.000 |
| Average: |
1295.6 |
-12.1 |
0.180 |
14 |
4 |
0 |
1.000 |
| 8 |
15 |
|
N |
135 |
40 |
9560 |
◊ |
1 |
x,y,z |
1_555 |
136 |
30 |
12338 |
1275.9 |
-9.1 |
0.338 |
24 |
4 |
0 |
0.864 |
16 |
|
2 |
143 |
41 |
9533 |
◊ |
M |
x,y,z |
1_555 |
133 |
30 |
12312 |
1275.0 |
-7.2 |
0.398 |
24 |
4 |
0 |
0.864 |
| Average: |
1275.4 |
-8.1 |
0.368 |
24 |
4 |
0 |
0.864 |
| 9 |
17 |
|
R |
131 |
36 |
12651 |
◊ |
Q |
x,y,z |
1_555 |
139 |
37 |
12911 |
1269.6 |
-11.1 |
0.142 |
17 |
2 |
0 |
1.000 |
18 |
|
D |
126 |
34 |
12635 |
◊ |
C |
x,y,z |
1_555 |
140 |
37 |
12906 |
1242.8 |
-11.2 |
0.129 |
15 |
2 |
0 |
1.000 |
| Average: |
1256.2 |
-11.1 |
0.135 |
16 |
2 |
0 |
1.000 |
| 10 |
19 |
|
S |
125 |
37 |
11754 |
◊ |
R |
x,y,z |
1_555 |
129 |
38 |
12651 |
1237.2 |
-8.1 |
0.260 |
16 |
5 |
0 |
1.000 |
20 |
|
E |
119 |
37 |
11759 |
◊ |
D |
x,y,z |
1_555 |
124 |
37 |
12635 |
1189.4 |
-7.8 |
0.262 |
15 |
4 |
0 |
1.000 |
| Average: |
1213.3 |
-8.0 |
0.261 |
16 |
5 |
0 |
1.000 |
| 11 |
21 |
|
Y |
105 |
28 |
10224 |
◊ |
I |
x,y,z |
1_555 |
102 |
24 |
9842 |
970.3 |
-3.6 |
0.522 |
17 |
4 |
0 |
0.203 |
22 |
|
K |
106 |
28 |
10271 |
◊ |
W |
x,y,z |
1_555 |
103 |
24 |
9832 |
958.3 |
-3.5 |
0.546 |
16 |
4 |
0 |
0.203 |
| Average: |
964.3 |
-3.5 |
0.534 |
17 |
4 |
0 |
0.203 |
| 12 |
23 |
|
M |
92 |
28 |
12312 |
◊ |
L |
x,y,z |
1_555 |
96 |
30 |
11677 |
921.8 |
1.1 |
0.726 |
16 |
11 |
0 |
0.227 |
24 |
|
1 |
91 |
28 |
12338 |
◊ |
Z |
x,y,z |
1_555 |
95 |
29 |
11675 |
917.1 |
-0.3 |
0.684 |
15 |
11 |
0 |
0.227 |
| Average: |
919.5 |
0.4 |
0.705 |
16 |
11 |
0 |
0.227 |
| 13 |
25 |
|
1 |
83 |
23 |
12338 |
◊ |
H |
x,y,z |
1_555 |
93 |
25 |
13012 |
874.2 |
-11.1 |
0.141 |
4 |
2 |
0 |
0.345 |
26 |
|
M |
90 |
24 |
12312 |
◊ |
V |
x,y,z |
1_555 |
94 |
27 |
13004 |
865.5 |
-10.7 |
0.172 |
4 |
2 |
0 |
0.345 |
| Average: |
869.9 |
-10.9 |
0.157 |
4 |
2 |
0 |
0.345 |
| 14 |
27 |
|
K |
86 |
21 |
10271 |
◊ |
X |
x,y,z |
1_555 |
85 |
19 |
10276 |
776.2 |
-4.5 |
0.361 |
9 |
9 |
0 |
0.170 |
28 |
|
Y |
88 |
21 |
10224 |
◊ |
J |
x,y,z |
1_555 |
85 |
19 |
10293 |
773.0 |
-4.3 |
0.379 |
8 |
9 |
0 |
0.170 |
| Average: |
774.6 |
-4.4 |
0.370 |
9 |
9 |
0 |
0.170 |
| 15 |
29 |
|
L |
86 |
22 |
11677 |
◊ |
W |
x,y,z |
1_555 |
85 |
21 |
9832 |
691.0 |
-3.5 |
0.441 |
8 |
5 |
0 |
0.151 |
30 |
|
Z |
84 |
22 |
11675 |
◊ |
I |
x,y,z |
1_555 |
86 |
21 |
9842 |
686.6 |
-3.4 |
0.447 |
7 |
5 |
0 |
0.151 |
| Average: |
688.8 |
-3.4 |
0.444 |
8 |
5 |
0 |
0.151 |
| 16 |
31 |
|
X |
71 |
18 |
10276 |
◊ |
J |
x,y,z |
1_555 |
73 |
19 |
10293 |
679.7 |
-2.9 |
0.427 |
11 |
0 |
0 |
0.069 |
| 17 |
32 |
|
Z |
76 |
22 |
11675 |
◊ |
Y |
x,y,z |
1_555 |
75 |
22 |
10224 |
671.2 |
-3.3 |
0.338 |
11 |
5 |
0 |
0.157 |
33 |
|
L |
68 |
20 |
11677 |
◊ |
K |
x,y,z |
1_555 |
69 |
19 |
10271 |
652.1 |
-3.2 |
0.333 |
11 |
5 |
0 |
0.157 |
| Average: |
661.6 |
-3.2 |
0.335 |
11 |
5 |
0 |
0.157 |
| 18 |
34 |
|
H |
60 |
17 |
13012 |
◊ |
A |
x,y,z |
1_555 |
77 |
21 |
13163 |
644.3 |
-4.6 |
0.489 |
11 |
4 |
0 |
0.250 |
35 |
|
V |
59 |
17 |
13004 |
◊ |
O |
x,y,z |
1_555 |
78 |
21 |
13166 |
641.7 |
-4.5 |
0.485 |
11 |
4 |
0 |
0.250 |
| Average: |
643.0 |
-4.6 |
0.487 |
11 |
4 |
0 |
0.250 |
| 19 |
36 |
|
H |
65 |
16 |
13012 |
◊ |
G |
x,y,z |
1_555 |
72 |
17 |
12725 |
638.0 |
-0.4 |
0.651 |
10 |
12 |
0 |
0.165 |
37 |
|
V |
65 |
15 |
13004 |
◊ |
U |
x,y,z |
1_555 |
72 |
17 |
12741 |
635.7 |
-0.5 |
0.651 |
10 |
12 |
0 |
0.165 |
| Average: |
636.9 |
-0.4 |
0.651 |
10 |
12 |
0 |
0.165 |
| 20 |
38 |
|
N |
70 |
16 |
9560 |
◊ |
2 |
x,y,z |
1_555 |
69 |
16 |
9533 |
613.1 |
-3.8 |
0.386 |
12 |
4 |
0 |
0.052 |
| 21 |
39 |
|
Y |
67 |
23 |
10224 |
◊ |
X |
x,y,z |
1_555 |
60 |
18 |
10276 |
612.0 |
-1.2 |
0.588 |
6 |
3 |
0 |
0.077 |
40 |
|
K |
68 |
23 |
10271 |
◊ |
J |
x,y,z |
1_555 |
60 |
18 |
10293 |
608.8 |
-1.3 |
0.580 |
6 |
3 |
0 |
0.077 |
| Average: |
610.4 |
-1.2 |
0.584 |
6 |
3 |
0 |
0.077 |
| 22 |
41 |
|
N |
64 |
20 |
9560 |
◊ |
M |
x,y,z |
1_555 |
69 |
20 |
12312 |
599.0 |
-2.7 |
0.507 |
9 |
2 |
0 |
0.071 |
42 |
|
2 |
62 |
20 |
9533 |
◊ |
1 |
x,y,z |
1_555 |
67 |
20 |
12338 |
589.2 |
-2.7 |
0.495 |
8 |
2 |
0 |
0.071 |
| Average: |
594.1 |
-2.7 |
0.501 |
9 |
2 |
0 |
0.071 |
| 23 |
43 |
|
M |
68 |
20 |
12312 |
◊ |
E |
x,y,z |
1_555 |
58 |
14 |
11759 |
589.4 |
-2.7 |
0.463 |
8 |
2 |
0 |
0.019 |
44 |
|
1 |
66 |
19 |
12338 |
◊ |
S |
x,y,z |
1_555 |
58 |
14 |
11754 |
581.0 |
-2.6 |
0.465 |
8 |
3 |
0 |
0.019 |
| Average: |
585.2 |
-2.6 |
0.464 |
8 |
3 |
0 |
0.019 |
| 24 |
45 |
|
J |
59 |
20 |
10293 |
◊ |
I |
x,y,z |
1_555 |
60 |
24 |
9842 |
578.2 |
-3.7 |
0.333 |
10 |
6 |
0 |
0.154 |
46 |
|
X |
57 |
20 |
10276 |
◊ |
W |
x,y,z |
1_555 |
59 |
24 |
9832 |
542.9 |
-3.4 |
0.349 |
9 |
6 |
0 |
0.154 |
| Average: |
560.5 |
-3.6 |
0.341 |
10 |
6 |
0 |
0.154 |
| 25 |
47 |
|
J |
53 |
14 |
10293 |
◊ |
B |
x,y,z |
1_555 |
50 |
12 |
12872 |
529.6 |
0.2 |
0.555 |
12 |
4 |
0 |
0.038 |
48 |
|
X |
54 |
15 |
10276 |
◊ |
P |
x,y,z |
1_555 |
50 |
12 |
12952 |
527.5 |
0.3 |
0.564 |
12 |
3 |
0 |
0.038 |
| Average: |
528.6 |
0.3 |
0.560 |
12 |
4 |
0 |
0.038 |
| 26 |
49 |
|
Z |
57 |
16 |
11675 |
◊ |
R |
x,y,z |
1_555 |
60 |
15 |
12651 |
517.6 |
1.6 |
0.759 |
9 |
3 |
0 |
0.019 |
50 |
|
L |
56 |
15 |
11677 |
◊ |
D |
x,y,z |
1_555 |
59 |
14 |
12635 |
503.2 |
1.6 |
0.756 |
9 |
3 |
0 |
0.019 |
| Average: |
510.4 |
1.6 |
0.758 |
9 |
3 |
0 |
0.019 |
| 27 |
51 |
|
W |
58 |
17 |
9832 |
◊ |
O |
x,y,z |
1_555 |
45 |
12 |
13166 |
507.8 |
-3.0 |
0.498 |
6 |
2 |
0 |
0.039 |
52 |
|
I |
57 |
16 |
9842 |
◊ |
A |
x,y,z |
1_555 |
44 |
12 |
13163 |
506.4 |
-2.8 |
0.513 |
6 |
2 |
0 |
0.039 |
| Average: |
507.1 |
-2.9 |
0.505 |
6 |
2 |
0 |
0.039 |
| 28 |
53 |
|
2 |
49 |
18 |
9533 |
◊ |
V |
x,y,z |
1_555 |
52 |
20 |
13004 |
469.9 |
-1.2 |
0.642 |
9 |
5 |
0 |
0.096 |
54 |
|
N |
46 |
17 |
9560 |
◊ |
H |
x,y,z |
1_555 |
50 |
19 |
13012 |
455.2 |
-1.1 |
0.652 |
8 |
5 |
0 |
0.096 |
| Average: |
462.6 |
-1.1 |
0.647 |
9 |
5 |
0 |
0.096 |
| 29 |
55 |
|
W |
43 |
11 |
9832 |
◊ |
P |
x,y,z |
1_555 |
53 |
14 |
12952 |
469.8 |
-2.0 |
0.473 |
6 |
0 |
0 |
0.033 |
56 |
|
I |
43 |
11 |
9842 |
◊ |
B |
x,y,z |
1_555 |
49 |
13 |
12872 |
467.2 |
-2.4 |
0.437 |
6 |
0 |
0 |
0.033 |
| Average: |
468.5 |
-2.2 |
0.455 |
6 |
0 |
0 |
0.033 |
| 30 |
57 |
|
N |
54 |
15 |
9560 |
◊ |
F |
x,y,z |
1_555 |
44 |
11 |
12258 |
437.1 |
-1.8 |
0.538 |
7 |
2 |
0 |
0.034 |
58 |
|
2 |
52 |
15 |
9533 |
◊ |
T |
x,y,z |
1_555 |
43 |
11 |
12255 |
431.0 |
-1.8 |
0.525 |
6 |
2 |
0 |
0.034 |
| Average: |
434.0 |
-1.8 |
0.531 |
7 |
2 |
0 |
0.034 |
| 31 |
59 |
|
P |
43 |
16 |
12952 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
52 |
14 |
12635 |
434.8 |
-0.8 |
0.569 |
2 |
0 |
0 |
0.000 |
| 32 |
60 |
|
Y |
34 |
10 |
10224 |
◊ |
R |
x,y,z |
1_555 |
44 |
12 |
12651 |
410.4 |
-2.4 |
0.421 |
5 |
8 |
0 |
0.038 |
61 |
|
K |
35 |
9 |
10271 |
◊ |
D |
x,y,z |
1_555 |
43 |
12 |
12635 |
406.8 |
-2.3 |
0.432 |
5 |
7 |
0 |
0.038 |
| Average: |
408.6 |
-2.4 |
0.427 |
5 |
8 |
0 |
0.038 |
| 33 |
62 |
|
N |
46 |
13 |
9560 |
◊ |
G |
x,y,z |
1_555 |
44 |
13 |
12725 |
405.7 |
-2.6 |
0.405 |
2 |
2 |
0 |
0.040 |
63 |
|
2 |
47 |
13 |
9533 |
◊ |
U |
x,y,z |
1_555 |
45 |
13 |
12741 |
399.0 |
-2.6 |
0.404 |
2 |
2 |
0 |
0.040 |
| Average: |
402.4 |
-2.6 |
0.405 |
2 |
2 |
0 |
0.040 |
| 34 |
64 |
|
J |
39 |
9 |
10293 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
12906 |
397.2 |
-2.6 |
0.289 |
6 |
4 |
0 |
0.030 |
65 |
|
X |
37 |
9 |
10276 |
◊ |
Q |
x,y,z |
1_555 |
43 |
11 |
12911 |
374.6 |
-2.4 |
0.312 |
4 |
4 |
0 |
0.030 |
| Average: |
385.9 |
-2.5 |
0.300 |
5 |
4 |
0 |
0.030 |
| 35 |
66 |
|
M |
44 |
11 |
12312 |
◊ |
F |
x,y,z |
1_555 |
46 |
15 |
12258 |
373.1 |
-0.3 |
0.686 |
7 |
7 |
0 |
0.029 |
67 |
|
1 |
46 |
12 |
12338 |
◊ |
T |
x,y,z |
1_555 |
48 |
15 |
12255 |
372.8 |
-0.4 |
0.680 |
7 |
6 |
0 |
0.029 |
| Average: |
372.9 |
-0.3 |
0.683 |
7 |
7 |
0 |
0.029 |
| 36 |
68 |
|
[BO2]V:1401 |
26 |
1 |
633 |
cf |
V |
x,y,z |
1_555 |
48 |
21 |
13004 |
352.0 |
0.9 |
0.655 |
7 |
0 |
0 |
0.134 |
69 |
|
[BO2]H:1400 |
27 |
1 |
633 |
cf |
H |
x,y,z |
1_555 |
46 |
21 |
13012 |
350.6 |
0.9 |
0.643 |
7 |
0 |
0 |
0.134 |
| Average: |
351.3 |
0.9 |
0.649 |
7 |
0 |
0 |
0.134 |
| 37 |
70 |
|
Z |
29 |
7 |
11675 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
11754 |
351.6 |
0.6 |
0.603 |
5 |
1 |
0 |
0.005 |
71 |
|
L |
29 |
7 |
11677 |
◊ |
E |
x,y,z |
1_555 |
44 |
11 |
11759 |
341.0 |
0.6 |
0.601 |
5 |
1 |
0 |
0.005 |
| Average: |
346.3 |
0.6 |
0.602 |
5 |
1 |
0 |
0.005 |
| 38 |
72 |
|
[BO2]K:1402 |
26 |
1 |
595 |
cf |
K |
x,y,z |
1_555 |
43 |
19 |
10271 |
349.2 |
-0.6 |
0.395 |
6 |
0 |
0 |
0.100 |
73 |
|
[BO2]Y:1403 |
25 |
1 |
592 |
cf |
Y |
x,y,z |
1_555 |
45 |
18 |
10224 |
348.2 |
-0.7 |
0.392 |
6 |
0 |
0 |
0.100 |
| Average: |
348.7 |
-0.6 |
0.393 |
6 |
0 |
0 |
0.100 |
| 39 |
74 |
|
[BO2]2:1405 |
27 |
1 |
601 |
cf |
2 |
x,y,z |
1_555 |
43 |
18 |
9533 |
345.0 |
-0.2 |
0.397 |
7 |
0 |
0 |
0.152 |
75 |
|
[BO2]N:1404 |
27 |
1 |
597 |
cf |
N |
x,y,z |
1_555 |
44 |
18 |
9560 |
343.4 |
-0.1 |
0.418 |
7 |
0 |
0 |
0.152 |
| Average: |
344.2 |
-0.1 |
0.408 |
7 |
0 |
0 |
0.152 |
| 40 |
76 |
|
U |
34 |
11 |
12741 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
36 |
11 |
13163 |
294.4 |
1.7 |
0.790 |
3 |
0 |
0 |
0.000 |
| 41 |
77 |
|
K |
29 |
13 |
10271 |
◊ |
C |
x,y,z |
1_555 |
28 |
8 |
12906 |
290.8 |
1.4 |
0.763 |
6 |
9 |
0 |
0.013 |
78 |
|
Y |
29 |
13 |
10224 |
◊ |
Q |
x,y,z |
1_555 |
27 |
7 |
12911 |
280.7 |
1.7 |
0.787 |
6 |
9 |
0 |
0.013 |
| Average: |
285.7 |
1.5 |
0.775 |
6 |
9 |
0 |
0.013 |
| 42 |
79 |
|
U |
39 |
11 |
12741 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
34 |
14 |
12725 |
271.5 |
-0.6 |
0.505 |
0 |
0 |
0 |
0.000 |
| 43 |
80 |
|
R |
37 |
12 |
12651 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
21 |
8 |
12872 |
241.0 |
-1.6 |
0.256 |
2 |
0 |
0 |
0.000 |
| 44 |
81 |
|
T |
23 |
10 |
12255 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
26 |
11 |
12258 |
166.6 |
1.0 |
0.768 |
2 |
2 |
0 |
0.000 |
| 45 |
82 |
|
T |
16 |
4 |
12255 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13166 |
136.1 |
-1.5 |
0.451 |
3 |
0 |
0 |
0.059 |
83 |
|
F |
16 |
4 |
12258 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
13163 |
134.2 |
-1.5 |
0.443 |
3 |
0 |
0 |
0.059 |
| Average: |
135.1 |
-1.5 |
0.447 |
3 |
0 |
0 |
0.059 |
| 46 |
84 |
|
T |
16 |
5 |
12255 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12952 |
129.6 |
0.9 |
0.761 |
4 |
0 |
0 |
0.013 |
85 |
|
F |
15 |
5 |
12258 |
◊ |
B |
x,y,z |
1_555 |
13 |
4 |
12872 |
123.5 |
0.9 |
0.763 |
4 |
0 |
0 |
0.013 |
| Average: |
126.5 |
0.9 |
0.762 |
4 |
0 |
0 |
0.013 |
| 47 |
86 |
|
U |
14 |
3 |
12741 |
◊ |
P |
x,y,z |
1_555 |
13 |
2 |
12952 |
128.5 |
-2.7 |
0.151 |
0 |
0 |
0 |
0.036 |
87 |
|
G |
15 |
4 |
12725 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
12872 |
125.6 |
-2.5 |
0.196 |
0 |
0 |
0 |
0.036 |
| Average: |
127.0 |
-2.6 |
0.174 |
0 |
0 |
0 |
0.036 |
| 48 |
88 |
|
R |
16 |
5 |
12651 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12952 |
126.6 |
0.8 |
0.717 |
1 |
2 |
0 |
0.000 |
89 |
|
D |
15 |
4 |
12635 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
12872 |
113.4 |
0.8 |
0.729 |
1 |
2 |
0 |
0.000 |
| Average: |
120.0 |
0.8 |
0.723 |
1 |
2 |
0 |
0.000 |
| 49 |
90 |
|
S |
16 |
5 |
11754 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
12952 |
112.6 |
0.4 |
0.635 |
1 |
0 |
0 |
0.000 |
91 |
|
E |
16 |
5 |
11759 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
12872 |
110.9 |
0.4 |
0.629 |
1 |
0 |
0 |
0.000 |
| Average: |
111.8 |
0.4 |
0.632 |
1 |
0 |
0 |
0.001 |
| 50 |
92 |
|
Y |
12 |
3 |
10224 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
13012 |
106.9 |
-1.7 |
0.258 |
0 |
0 |
0 |
0.014 |
93 |
|
K |
13 |
3 |
10271 |
◊ |
V |
x,y,z |
1_555 |
7 |
2 |
13004 |
99.5 |
-1.7 |
0.268 |
0 |
0 |
0 |
0.014 |
| Average: |
103.2 |
-1.7 |
0.263 |
0 |
0 |
0 |
0.014 |
| 51 |
94 |
|
T |
17 |
5 |
12255 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
13 |
5 |
12725 |
100.1 |
-0.4 |
0.577 |
1 |
0 |
0 |
0.000 |
| 52 |
95 |
|
T |
9 |
2 |
12255 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
13 |
4 |
11759 |
95.8 |
-0.0 |
0.538 |
1 |
0 |
0 |
0.000 |
| 53 |
96 |
|
Q |
12 |
4 |
12911 |
◊ |
O |
x,y,z |
1_555 |
8 |
3 |
13166 |
78.5 |
-1.4 |
0.316 |
0 |
0 |
0 |
0.025 |
97 |
|
C |
10 |
2 |
12906 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
13163 |
78.3 |
-1.5 |
0.268 |
0 |
0 |
0 |
0.025 |
| Average: |
78.4 |
-1.4 |
0.292 |
0 |
0 |
0 |
0.025 |
| 54 |
98 |
|
1 |
7 |
3 |
12338 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12725 |
72.5 |
1.2 |
0.776 |
1 |
0 |
0 |
0.000 |
99 |
|
M |
7 |
3 |
12312 |
◊ |
U |
x,y,z |
1_555 |
8 |
4 |
12741 |
70.7 |
1.1 |
0.752 |
1 |
0 |
0 |
0.000 |
| Average: |
71.6 |
1.2 |
0.764 |
1 |
0 |
0 |
0.000 |
| 55 |
100 |
|
[BO2]H:1400 |
7 |
1 |
633 |
◊ |
I |
x,y,z |
1_555 |
9 |
4 |
9842 |
67.9 |
0.8 |
0.387 |
0 |
0 |
0 |
0.000 |
101 |
|
[BO2]V:1401 |
7 |
1 |
633 |
◊ |
W |
x,y,z |
1_555 |
9 |
4 |
9832 |
67.8 |
0.7 |
0.369 |
0 |
0 |
0 |
0.000 |
| Average: |
67.9 |
0.7 |
0.378 |
0 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[BO2]2:1405 |
5 |
1 |
601 |
◊ |
V |
x,y,z |
1_555 |
10 |
4 |
13004 |
61.6 |
2.9 |
0.866 |
0 |
0 |
0 |
0.000 |
103 |
|
[BO2]N:1404 |
4 |
1 |
597 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
13012 |
59.2 |
2.8 |
0.879 |
0 |
0 |
0 |
0.000 |
| Average: |
60.4 |
2.8 |
0.873 |
0 |
0 |
0 |
0.000 |
| 57 |
104 |
|
E |
7 |
3 |
11759 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13163 |
53.3 |
0.0 |
0.551 |
1 |
0 |
0 |
0.005 |
105 |
|
S |
6 |
2 |
11754 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13166 |
52.4 |
0.0 |
0.532 |
1 |
0 |
0 |
0.005 |
| Average: |
52.9 |
0.0 |
0.542 |
1 |
0 |
0 |
0.005 |
| 58 |
106 |
|
[BO2]Y:1403 |
4 |
1 |
592 |
◊ |
Z |
x,y,z |
1_555 |
8 |
3 |
11675 |
45.8 |
1.2 |
0.695 |
0 |
0 |
0 |
0.000 |
107 |
|
[BO2]K:1402 |
4 |
1 |
595 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
11677 |
45.7 |
1.2 |
0.704 |
0 |
0 |
0 |
0.000 |
| Average: |
45.7 |
1.2 |
0.700 |
0 |
0 |
0 |
0.000 |
| 59 |
108 |
|
U |
5 |
2 |
12741 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
3 |
12258 |
34.3 |
0.2 |
0.681 |
0 |
0 |
0 |
0.000 |
| 60 |
109 |
|
R |
3 |
2 |
12651 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13166 |
30.5 |
0.6 |
0.788 |
0 |
0 |
0 |
0.000 |
110 |
|
D |
3 |
2 |
12635 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
13163 |
29.3 |
0.6 |
0.770 |
0 |
0 |
0 |
0.000 |
| Average: |
29.9 |
0.6 |
0.779 |
0 |
0 |
0 |
0.000 |
| 61 |
111 |
|
V |
5 |
1 |
13004 |
◊ |
P |
x,y,z |
1_555 |
7 |
3 |
12952 |
27.8 |
0.3 |
0.690 |
0 |
0 |
0 |
0.000 |
112 |
|
H |
3 |
1 |
13012 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
12872 |
23.8 |
0.3 |
0.716 |
0 |
0 |
0 |
0.000 |
| Average: |
25.8 |
0.3 |
0.703 |
0 |
0 |
0 |
0.000 |
| 62 |
113 |
|
S |
1 |
1 |
11754 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12906 |
4.1 |
0.0 |
0.535 |
0 |
0 |
0 |
0.000 |
|