| ## |
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 |
157 |
35 |
13466 |
◊ |
B |
x,y,z |
1_555 |
185 |
45 |
13463 |
1615.6 |
-11.8 |
0.196 |
19 |
4 |
0 |
0.533 |
2 |
|
X |
154 |
33 |
13480 |
◊ |
W |
x,y,z |
1_555 |
180 |
42 |
13496 |
1570.3 |
-9.2 |
0.289 |
17 |
3 |
0 |
0.533 |
| Average: |
1593.0 |
-10.5 |
0.242 |
18 |
4 |
0 |
0.533 |
| 2 |
3 |
|
P |
177 |
48 |
10175 |
◊ |
O |
x,y,z |
1_555 |
159 |
43 |
13242 |
1588.4 |
-13.7 |
0.277 |
25 |
16 |
0 |
1.000 |
4 |
|
I |
179 |
48 |
10147 |
◊ |
H |
x,y,z |
1_555 |
158 |
43 |
13278 |
1582.9 |
-13.6 |
0.283 |
25 |
14 |
0 |
1.000 |
| Average: |
1585.7 |
-13.6 |
0.280 |
25 |
15 |
0 |
1.000 |
| 3 |
5 |
|
W |
152 |
41 |
13496 |
◊ |
V |
x,y,z |
1_555 |
167 |
44 |
13725 |
1431.8 |
-17.8 |
0.110 |
13 |
1 |
0 |
0.258 |
6 |
|
B |
152 |
40 |
13463 |
◊ |
A |
x,y,z |
1_555 |
164 |
44 |
13763 |
1390.8 |
-17.1 |
0.124 |
13 |
1 |
0 |
0.258 |
| Average: |
1411.3 |
-17.4 |
0.117 |
13 |
1 |
0 |
0.258 |
| 4 |
7 |
|
G |
164 |
40 |
13339 |
◊ |
A |
x,y,z |
1_555 |
138 |
38 |
13763 |
1411.1 |
-15.2 |
0.152 |
13 |
2 |
0 |
1.000 |
8 |
|
2 |
154 |
38 |
13303 |
◊ |
V |
x,y,z |
1_555 |
141 |
38 |
13725 |
1398.0 |
-15.7 |
0.143 |
13 |
2 |
0 |
1.000 |
| Average: |
1404.5 |
-15.5 |
0.148 |
13 |
2 |
0 |
1.000 |
| 5 |
9 |
|
2 |
145 |
34 |
13303 |
◊ |
1 |
x,y,z |
1_555 |
156 |
42 |
12752 |
1394.2 |
-13.6 |
0.161 |
18 |
4 |
0 |
0.338 |
10 |
|
G |
141 |
33 |
13339 |
◊ |
F |
x,y,z |
1_555 |
150 |
40 |
12787 |
1387.1 |
-13.3 |
0.151 |
15 |
3 |
0 |
0.338 |
| Average: |
1390.6 |
-13.4 |
0.156 |
17 |
4 |
0 |
0.338 |
| 6 |
11 |
|
L |
152 |
39 |
12006 |
◊ |
O |
x,y,z |
1_555 |
132 |
36 |
13242 |
1363.9 |
-7.7 |
0.400 |
20 |
4 |
0 |
0.628 |
12 |
|
S |
156 |
40 |
12059 |
◊ |
H |
x,y,z |
1_555 |
135 |
36 |
13278 |
1361.7 |
-8.5 |
0.380 |
16 |
4 |
0 |
0.628 |
| Average: |
1362.8 |
-8.1 |
0.390 |
18 |
4 |
0 |
0.628 |
| 7 |
13 |
|
Z |
133 |
38 |
12288 |
◊ |
Y |
x,y,z |
1_555 |
130 |
39 |
13240 |
1330.8 |
-9.5 |
0.200 |
11 |
5 |
0 |
1.000 |
14 |
|
E |
132 |
38 |
12286 |
◊ |
D |
x,y,z |
1_555 |
133 |
38 |
13220 |
1308.2 |
-9.8 |
0.188 |
12 |
4 |
0 |
1.000 |
| Average: |
1319.5 |
-9.6 |
0.194 |
12 |
5 |
0 |
1.000 |
| 8 |
15 |
|
D |
131 |
36 |
13220 |
◊ |
C |
x,y,z |
1_555 |
142 |
38 |
13466 |
1329.9 |
-12.2 |
0.101 |
13 |
2 |
0 |
0.547 |
16 |
|
Y |
127 |
35 |
13240 |
◊ |
X |
x,y,z |
1_555 |
146 |
38 |
13480 |
1310.7 |
-12.6 |
0.092 |
12 |
2 |
0 |
0.547 |
| Average: |
1320.3 |
-12.4 |
0.097 |
13 |
2 |
0 |
0.547 |
| 9 |
17 |
|
1 |
142 |
35 |
12752 |
◊ |
Z |
x,y,z |
1_555 |
153 |
38 |
12288 |
1321.1 |
-12.1 |
0.170 |
14 |
4 |
0 |
0.363 |
18 |
|
F |
145 |
35 |
12787 |
◊ |
E |
x,y,z |
1_555 |
149 |
38 |
12286 |
1293.6 |
-11.9 |
0.169 |
13 |
4 |
0 |
0.363 |
| Average: |
1307.3 |
-12.0 |
0.170 |
14 |
4 |
0 |
0.363 |
| 10 |
19 |
|
N |
140 |
40 |
9808 |
◊ |
T |
x,y,z |
1_555 |
131 |
30 |
12654 |
1315.1 |
-7.2 |
0.414 |
25 |
3 |
0 |
1.000 |
20 |
|
U |
139 |
40 |
9789 |
◊ |
M |
x,y,z |
1_555 |
132 |
30 |
12650 |
1308.7 |
-6.8 |
0.430 |
24 |
3 |
0 |
1.000 |
| Average: |
1311.9 |
-7.0 |
0.422 |
25 |
3 |
0 |
1.000 |
| 11 |
21 |
|
R |
108 |
28 |
10507 |
◊ |
I |
x,y,z |
1_555 |
101 |
24 |
10147 |
964.3 |
-4.3 |
0.484 |
18 |
5 |
0 |
0.560 |
22 |
|
K |
107 |
28 |
10531 |
◊ |
P |
x,y,z |
1_555 |
101 |
24 |
10175 |
958.6 |
-4.5 |
0.481 |
16 |
3 |
0 |
0.560 |
| Average: |
961.5 |
-4.4 |
0.483 |
17 |
4 |
0 |
0.560 |
| 12 |
23 |
|
T |
96 |
28 |
12654 |
◊ |
S |
x,y,z |
1_555 |
100 |
30 |
12059 |
959.4 |
-0.9 |
0.597 |
15 |
14 |
0 |
0.203 |
24 |
|
M |
93 |
28 |
12650 |
◊ |
L |
x,y,z |
1_555 |
99 |
29 |
12006 |
946.0 |
-1.0 |
0.587 |
14 |
14 |
0 |
0.203 |
| Average: |
952.7 |
-1.0 |
0.592 |
15 |
14 |
0 |
0.203 |
| 13 |
25 |
|
T |
90 |
25 |
12654 |
◊ |
H |
x,y,z |
1_555 |
96 |
27 |
13278 |
884.5 |
-11.0 |
0.168 |
2 |
1 |
0 |
0.254 |
26 |
|
M |
87 |
24 |
12650 |
◊ |
O |
x,y,z |
1_555 |
93 |
27 |
13242 |
879.7 |
-10.3 |
0.169 |
2 |
1 |
0 |
0.254 |
| Average: |
882.1 |
-10.7 |
0.168 |
2 |
1 |
0 |
0.254 |
| 14 |
27 |
|
K |
88 |
21 |
10531 |
◊ |
Q |
x,y,z |
1_555 |
81 |
20 |
10672 |
802.0 |
-3.2 |
0.446 |
6 |
9 |
0 |
0.152 |
28 |
|
R |
90 |
20 |
10507 |
◊ |
J |
x,y,z |
1_555 |
81 |
20 |
10641 |
793.8 |
-4.1 |
0.396 |
7 |
9 |
0 |
0.152 |
| Average: |
797.9 |
-3.6 |
0.421 |
7 |
9 |
0 |
0.152 |
| 15 |
29 |
|
L |
76 |
22 |
12006 |
◊ |
K |
x,y,z |
1_555 |
80 |
24 |
10531 |
736.0 |
-2.2 |
0.406 |
13 |
5 |
0 |
0.112 |
30 |
|
S |
77 |
23 |
12059 |
◊ |
R |
x,y,z |
1_555 |
83 |
24 |
10507 |
732.5 |
-2.4 |
0.421 |
11 |
6 |
0 |
0.112 |
| Average: |
734.2 |
-2.3 |
0.414 |
12 |
6 |
0 |
0.112 |
| 16 |
31 |
|
S |
82 |
20 |
12059 |
◊ |
I |
x,y,z |
1_555 |
86 |
20 |
10147 |
704.0 |
-3.7 |
0.415 |
7 |
6 |
0 |
0.121 |
32 |
|
L |
80 |
20 |
12006 |
◊ |
P |
x,y,z |
1_555 |
88 |
21 |
10175 |
698.3 |
-3.4 |
0.442 |
9 |
6 |
0 |
0.121 |
| Average: |
701.1 |
-3.6 |
0.428 |
8 |
6 |
0 |
0.121 |
| 17 |
33 |
|
H |
63 |
16 |
13278 |
◊ |
A |
x,y,z |
1_555 |
80 |
21 |
13763 |
685.6 |
-3.0 |
0.588 |
10 |
2 |
0 |
0.067 |
34 |
|
O |
62 |
16 |
13242 |
◊ |
V |
x,y,z |
1_555 |
78 |
21 |
13725 |
684.5 |
-2.8 |
0.587 |
9 |
1 |
0 |
0.067 |
| Average: |
685.1 |
-2.9 |
0.588 |
10 |
2 |
0 |
0.067 |
| 18 |
35 |
|
Q |
78 |
18 |
10672 |
◊ |
J |
x,y,z |
1_555 |
79 |
19 |
10641 |
674.4 |
-3.7 |
0.371 |
12 |
2 |
0 |
0.090 |
| 19 |
36 |
|
K |
67 |
23 |
10531 |
◊ |
J |
x,y,z |
1_555 |
63 |
18 |
10641 |
649.9 |
-2.2 |
0.479 |
8 |
4 |
0 |
0.127 |
37 |
|
R |
67 |
23 |
10507 |
◊ |
Q |
x,y,z |
1_555 |
59 |
18 |
10672 |
645.6 |
-2.2 |
0.480 |
9 |
4 |
0 |
0.127 |
| Average: |
647.8 |
-2.2 |
0.480 |
9 |
4 |
0 |
0.127 |
| 20 |
38 |
|
U |
72 |
16 |
9789 |
◊ |
N |
x,y,z |
1_555 |
74 |
16 |
9808 |
648.8 |
-4.1 |
0.374 |
8 |
4 |
0 |
0.038 |
| 21 |
39 |
|
H |
64 |
15 |
13278 |
◊ |
G |
x,y,z |
1_555 |
66 |
17 |
13339 |
642.9 |
-1.4 |
0.544 |
10 |
9 |
0 |
0.066 |
40 |
|
O |
65 |
15 |
13242 |
◊ |
2 |
x,y,z |
1_555 |
65 |
17 |
13303 |
630.5 |
-1.4 |
0.544 |
10 |
9 |
0 |
0.066 |
| Average: |
636.7 |
-1.4 |
0.544 |
10 |
9 |
0 |
0.066 |
| 22 |
41 |
|
T |
69 |
20 |
12654 |
◊ |
Z |
x,y,z |
1_555 |
65 |
14 |
12288 |
602.7 |
-2.8 |
0.473 |
5 |
2 |
0 |
0.017 |
42 |
|
M |
70 |
19 |
12650 |
◊ |
E |
x,y,z |
1_555 |
61 |
14 |
12286 |
594.7 |
-3.0 |
0.455 |
5 |
2 |
0 |
0.017 |
| Average: |
598.7 |
-2.9 |
0.464 |
5 |
2 |
0 |
0.017 |
| 23 |
43 |
|
U |
61 |
20 |
9789 |
◊ |
T |
x,y,z |
1_555 |
67 |
20 |
12654 |
588.5 |
-3.0 |
0.450 |
6 |
1 |
0 |
0.050 |
44 |
|
N |
60 |
20 |
9808 |
◊ |
M |
x,y,z |
1_555 |
70 |
21 |
12650 |
585.1 |
-2.2 |
0.487 |
6 |
1 |
0 |
0.050 |
| Average: |
586.8 |
-2.6 |
0.469 |
6 |
1 |
0 |
0.050 |
| 24 |
45 |
|
Q |
56 |
22 |
10672 |
◊ |
P |
x,y,z |
1_555 |
63 |
24 |
10175 |
578.2 |
-4.9 |
0.263 |
7 |
4 |
0 |
0.172 |
46 |
|
J |
52 |
19 |
10641 |
◊ |
I |
x,y,z |
1_555 |
61 |
23 |
10147 |
553.6 |
-4.7 |
0.276 |
8 |
6 |
0 |
0.172 |
| Average: |
565.9 |
-4.8 |
0.269 |
8 |
5 |
0 |
0.172 |
| 25 |
47 |
|
Q |
57 |
15 |
10672 |
◊ |
W |
x,y,z |
1_555 |
46 |
12 |
13496 |
540.3 |
0.2 |
0.564 |
13 |
4 |
0 |
0.052 |
48 |
|
J |
55 |
13 |
10641 |
◊ |
B |
x,y,z |
1_555 |
51 |
13 |
13463 |
538.3 |
0.7 |
0.592 |
13 |
4 |
0 |
0.052 |
| Average: |
539.3 |
0.4 |
0.578 |
13 |
4 |
0 |
0.052 |
| 26 |
49 |
|
S |
56 |
14 |
12059 |
◊ |
Y |
x,y,z |
1_555 |
61 |
15 |
13240 |
531.7 |
1.3 |
0.710 |
9 |
3 |
0 |
0.024 |
50 |
|
L |
56 |
14 |
12006 |
◊ |
D |
x,y,z |
1_555 |
57 |
15 |
13220 |
511.6 |
1.2 |
0.703 |
7 |
3 |
0 |
0.024 |
| Average: |
521.7 |
1.2 |
0.707 |
8 |
3 |
0 |
0.024 |
| 27 |
51 |
|
P |
52 |
11 |
10175 |
◊ |
W |
x,y,z |
1_555 |
61 |
15 |
13496 |
515.6 |
-2.5 |
0.474 |
5 |
0 |
0 |
0.042 |
52 |
|
I |
50 |
11 |
10147 |
◊ |
B |
x,y,z |
1_555 |
59 |
14 |
13463 |
494.3 |
-3.1 |
0.419 |
4 |
0 |
0 |
0.042 |
| Average: |
505.0 |
-2.8 |
0.447 |
5 |
0 |
0 |
0.042 |
| 28 |
53 |
|
I |
59 |
15 |
10147 |
◊ |
A |
x,y,z |
1_555 |
43 |
13 |
13763 |
503.9 |
-3.4 |
0.436 |
5 |
1 |
0 |
0.023 |
54 |
|
P |
56 |
15 |
10175 |
◊ |
V |
x,y,z |
1_555 |
43 |
13 |
13725 |
498.5 |
-3.6 |
0.403 |
5 |
1 |
0 |
0.023 |
| Average: |
501.2 |
-3.5 |
0.419 |
5 |
1 |
0 |
0.023 |
| 29 |
55 |
|
N |
52 |
18 |
9808 |
◊ |
H |
x,y,z |
1_555 |
50 |
19 |
13278 |
483.6 |
-2.3 |
0.551 |
10 |
5 |
0 |
0.090 |
56 |
|
U |
54 |
17 |
9789 |
◊ |
O |
x,y,z |
1_555 |
51 |
19 |
13242 |
479.3 |
-1.9 |
0.584 |
10 |
5 |
0 |
0.090 |
| Average: |
481.4 |
-2.1 |
0.568 |
10 |
5 |
0 |
0.090 |
| 30 |
57 |
|
W |
50 |
17 |
13496 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
59 |
14 |
13220 |
479.4 |
-1.3 |
0.527 |
4 |
0 |
0 |
0.000 |
| 31 |
58 |
|
N |
50 |
14 |
9808 |
◊ |
F |
x,y,z |
1_555 |
47 |
11 |
12787 |
430.1 |
-2.2 |
0.464 |
5 |
2 |
0 |
0.031 |
59 |
|
U |
46 |
14 |
9789 |
◊ |
1 |
x,y,z |
1_555 |
49 |
11 |
12752 |
424.8 |
-2.2 |
0.480 |
4 |
2 |
0 |
0.031 |
| Average: |
427.5 |
-2.2 |
0.472 |
5 |
2 |
0 |
0.031 |
| 32 |
60 |
|
T |
45 |
12 |
12654 |
◊ |
1 |
x,y,z |
1_555 |
48 |
15 |
12752 |
419.1 |
0.0 |
0.695 |
9 |
7 |
0 |
0.035 |
61 |
|
M |
44 |
11 |
12650 |
◊ |
F |
x,y,z |
1_555 |
51 |
16 |
12787 |
399.5 |
-0.1 |
0.686 |
9 |
7 |
0 |
0.035 |
| Average: |
409.3 |
-0.0 |
0.691 |
9 |
7 |
0 |
0.035 |
| 33 |
62 |
|
K |
37 |
10 |
10531 |
◊ |
D |
x,y,z |
1_555 |
46 |
11 |
13220 |
404.2 |
-2.7 |
0.399 |
3 |
7 |
0 |
0.049 |
63 |
|
R |
39 |
10 |
10507 |
◊ |
Y |
x,y,z |
1_555 |
42 |
10 |
13240 |
396.6 |
-2.8 |
0.393 |
5 |
8 |
0 |
0.049 |
| Average: |
400.4 |
-2.7 |
0.396 |
4 |
8 |
0 |
0.049 |
| 34 |
64 |
|
N |
45 |
12 |
9808 |
◊ |
G |
x,y,z |
1_555 |
47 |
13 |
13339 |
397.4 |
-2.5 |
0.391 |
3 |
2 |
0 |
0.037 |
65 |
|
U |
46 |
12 |
9789 |
◊ |
2 |
x,y,z |
1_555 |
44 |
13 |
13303 |
382.8 |
-2.3 |
0.412 |
3 |
2 |
0 |
0.037 |
| Average: |
390.1 |
-2.4 |
0.401 |
3 |
2 |
0 |
0.037 |
| 35 |
66 |
|
J |
42 |
9 |
10641 |
◊ |
C |
x,y,z |
1_555 |
46 |
11 |
13466 |
389.7 |
-3.2 |
0.246 |
4 |
4 |
0 |
0.034 |
67 |
|
Q |
39 |
8 |
10672 |
◊ |
X |
x,y,z |
1_555 |
46 |
11 |
13480 |
378.2 |
-3.3 |
0.221 |
3 |
4 |
0 |
0.034 |
| Average: |
383.9 |
-3.3 |
0.233 |
4 |
4 |
0 |
0.034 |
| 36 |
68 |
|
L |
36 |
8 |
12006 |
◊ |
E |
x,y,z |
1_555 |
52 |
14 |
12286 |
356.4 |
-0.1 |
0.551 |
3 |
2 |
0 |
0.012 |
69 |
|
S |
34 |
8 |
12059 |
◊ |
Z |
x,y,z |
1_555 |
51 |
13 |
12288 |
355.0 |
0.1 |
0.562 |
2 |
2 |
0 |
0.012 |
| Average: |
355.7 |
0.0 |
0.557 |
3 |
2 |
0 |
0.012 |
| 37 |
70 |
|
2 |
29 |
10 |
13303 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
40 |
10 |
13763 |
303.4 |
1.6 |
0.806 |
2 |
1 |
0 |
0.000 |
| 38 |
71 |
|
2 |
41 |
12 |
13303 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
34 |
15 |
13339 |
287.9 |
0.6 |
0.571 |
0 |
0 |
0 |
0.000 |
| 39 |
72 |
|
K |
30 |
14 |
10531 |
◊ |
C |
x,y,z |
1_555 |
32 |
9 |
13466 |
285.4 |
1.8 |
0.781 |
5 |
8 |
0 |
0.013 |
73 |
|
R |
30 |
14 |
10507 |
◊ |
X |
x,y,z |
1_555 |
33 |
9 |
13480 |
278.1 |
1.8 |
0.784 |
7 |
8 |
0 |
0.013 |
| Average: |
281.7 |
1.8 |
0.782 |
6 |
8 |
0 |
0.013 |
| 40 |
74 |
|
9 |
32 |
4 |
762 |
◊ |
O |
x,y,z |
1_555 |
33 |
13 |
13242 |
281.0 |
-4.2 |
0.751 |
7 |
0 |
0 |
0.068 |
75 |
|
8 |
32 |
4 |
756 |
◊ |
H |
x,y,z |
1_555 |
35 |
13 |
13278 |
279.0 |
-4.4 |
0.735 |
7 |
0 |
0 |
0.068 |
| Average: |
280.0 |
-4.3 |
0.743 |
7 |
0 |
0 |
0.068 |
| 41 |
76 |
|
Y |
42 |
13 |
13240 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
25 |
10 |
13463 |
261.2 |
-1.5 |
0.308 |
2 |
1 |
0 |
0.000 |
| 42 |
77 |
|
1 |
29 |
10 |
12752 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
24 |
10 |
12787 |
191.6 |
1.6 |
0.791 |
2 |
2 |
0 |
0.000 |
| 43 |
78 |
|
9 |
16 |
3 |
762 |
◊ |
P |
x,y,z |
1_555 |
23 |
10 |
10175 |
171.1 |
-2.9 |
0.435 |
2 |
0 |
0 |
0.015 |
79 |
|
8 |
16 |
3 |
756 |
◊ |
I |
x,y,z |
1_555 |
22 |
9 |
10147 |
166.9 |
-2.9 |
0.442 |
2 |
0 |
0 |
0.015 |
| Average: |
169.0 |
-2.9 |
0.438 |
2 |
0 |
0 |
0.015 |
| 44 |
80 |
|
E |
17 |
6 |
12286 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13463 |
143.1 |
0.3 |
0.610 |
3 |
1 |
0 |
0.015 |
81 |
|
Z |
17 |
6 |
12288 |
◊ |
W |
x,y,z |
1_555 |
12 |
4 |
13496 |
127.6 |
0.1 |
0.597 |
1 |
0 |
0 |
0.015 |
| Average: |
135.4 |
0.2 |
0.603 |
2 |
1 |
0 |
0.015 |
| 45 |
82 |
|
2 |
13 |
3 |
13303 |
◊ |
W |
x,y,z |
1_555 |
14 |
2 |
13496 |
137.9 |
-2.7 |
0.152 |
1 |
0 |
0 |
0.035 |
83 |
|
G |
13 |
3 |
13339 |
◊ |
B |
x,y,z |
1_555 |
12 |
2 |
13463 |
126.8 |
-2.7 |
0.129 |
1 |
0 |
0 |
0.035 |
| Average: |
132.3 |
-2.7 |
0.141 |
1 |
0 |
0 |
0.035 |
| 46 |
84 |
|
D |
15 |
6 |
13220 |
◊ |
B |
x,y,z |
1_555 |
18 |
3 |
13463 |
134.8 |
0.7 |
0.719 |
1 |
2 |
0 |
0.000 |
85 |
|
Y |
19 |
6 |
13240 |
◊ |
W |
x,y,z |
1_555 |
17 |
3 |
13496 |
132.5 |
1.1 |
0.752 |
1 |
3 |
0 |
0.000 |
| Average: |
133.7 |
0.9 |
0.736 |
1 |
3 |
0 |
0.000 |
| 47 |
86 |
|
1 |
14 |
5 |
12752 |
◊ |
W |
x,y,z |
1_555 |
16 |
4 |
13496 |
133.1 |
1.0 |
0.770 |
4 |
0 |
0 |
0.023 |
87 |
|
F |
14 |
5 |
12787 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
13463 |
131.9 |
0.8 |
0.757 |
6 |
0 |
0 |
0.023 |
| Average: |
132.5 |
0.9 |
0.764 |
5 |
0 |
0 |
0.023 |
| 48 |
88 |
|
1 |
16 |
4 |
12752 |
◊ |
V |
x,y,z |
1_555 |
18 |
4 |
13725 |
130.6 |
-1.4 |
0.471 |
1 |
0 |
0 |
0.029 |
89 |
|
F |
16 |
4 |
12787 |
◊ |
A |
x,y,z |
1_555 |
18 |
4 |
13763 |
129.3 |
-1.4 |
0.482 |
1 |
0 |
0 |
0.029 |
| Average: |
129.9 |
-1.4 |
0.476 |
1 |
0 |
0 |
0.029 |
| 49 |
90 |
|
[AKK]9:5 |
4 |
1 |
207 |
◊ |
O |
x,y,z |
1_555 |
23 |
11 |
13242 |
113.8 |
-1.9 |
0.525 |
0 |
0 |
0 |
0.020 |
91 |
|
[AKK]8:5 |
4 |
1 |
207 |
◊ |
H |
x,y,z |
1_555 |
22 |
11 |
13278 |
112.7 |
-2.0 |
0.517 |
1 |
0 |
0 |
0.020 |
| Average: |
113.3 |
-1.9 |
0.521 |
1 |
0 |
0 |
0.020 |
| 50 |
92 |
|
O |
8 |
2 |
13242 |
◊ |
W |
x,y,z |
1_555 |
12 |
5 |
13496 |
97.5 |
0.4 |
0.698 |
0 |
0 |
0 |
0.000 |
93 |
|
H |
8 |
2 |
13278 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13463 |
86.1 |
0.3 |
0.690 |
0 |
0 |
0 |
0.000 |
| Average: |
91.8 |
0.4 |
0.694 |
0 |
0 |
0 |
0.000 |
| 51 |
94 |
|
1 |
14 |
6 |
12752 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
5 |
13339 |
96.3 |
0.1 |
0.638 |
0 |
0 |
0 |
0.000 |
| 52 |
95 |
|
X |
12 |
4 |
13480 |
◊ |
V |
x,y,z |
1_555 |
8 |
3 |
13725 |
91.0 |
-1.1 |
0.371 |
0 |
0 |
0 |
0.012 |
96 |
|
C |
14 |
3 |
13466 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
13763 |
84.9 |
-1.0 |
0.416 |
0 |
0 |
0 |
0.012 |
| Average: |
87.9 |
-1.1 |
0.394 |
0 |
0 |
0 |
0.012 |
| 53 |
97 |
|
K |
9 |
3 |
10531 |
◊ |
O |
x,y,z |
1_555 |
7 |
2 |
13242 |
88.9 |
-1.9 |
0.199 |
0 |
0 |
0 |
0.020 |
98 |
|
R |
10 |
3 |
10507 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13278 |
87.7 |
-2.0 |
0.179 |
0 |
0 |
0 |
0.020 |
| Average: |
88.3 |
-1.9 |
0.189 |
0 |
0 |
0 |
0.020 |
| 54 |
99 |
|
T |
6 |
2 |
12654 |
◊ |
G |
x,y,z |
1_555 |
12 |
5 |
13339 |
82.2 |
1.9 |
0.872 |
1 |
0 |
0 |
0.000 |
100 |
|
M |
6 |
2 |
12650 |
◊ |
2 |
x,y,z |
1_555 |
11 |
5 |
13303 |
74.8 |
1.6 |
0.847 |
0 |
0 |
0 |
0.000 |
| Average: |
78.5 |
1.7 |
0.860 |
1 |
0 |
0 |
0.000 |
| 55 |
101 |
|
1 |
7 |
2 |
12752 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
4 |
12286 |
79.3 |
-1.1 |
0.355 |
0 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[AKK]8:5 |
3 |
1 |
207 |
cf |
8 |
x,y,z |
1_555 |
7 |
2 |
756 |
55.8 |
-0.4 |
0.831 |
0 |
0 |
0 |
0.100 |
103 |
|
[AKK]9:5 |
3 |
1 |
207 |
cf |
9 |
x,y,z |
1_555 |
8 |
2 |
762 |
55.1 |
-0.4 |
0.850 |
0 |
0 |
0 |
0.100 |
| Average: |
55.5 |
-0.4 |
0.840 |
0 |
0 |
0 |
0.100 |
| 57 |
104 |
|
[MG]I:196 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
12 |
7 |
10147 |
54.1 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.325 |
| 58 |
105 |
|
[MG]D:2 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
8 |
6 |
12006 |
51.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.196 |
| 59 |
106 |
|
E |
5 |
2 |
12286 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13763 |
51.6 |
-0.3 |
0.397 |
1 |
0 |
0 |
0.012 |
107 |
|
Z |
5 |
2 |
12288 |
◊ |
V |
x,y,z |
1_555 |
6 |
1 |
13725 |
47.3 |
-0.3 |
0.433 |
1 |
0 |
0 |
0.012 |
| Average: |
49.4 |
-0.3 |
0.415 |
1 |
0 |
0 |
0.012 |
| 60 |
108 |
|
[MG]L:195 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
9 |
6 |
12006 |
51.1 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.266 |
| 61 |
109 |
|
[MG]N:188 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9808 |
49.9 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.261 |
| 62 |
110 |
|
[MG]G:1 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
4 |
3 |
13339 |
49.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.314 |
| 63 |
111 |
|
Y |
4 |
2 |
13240 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13725 |
47.1 |
1.1 |
0.799 |
2 |
0 |
0 |
0.000 |
112 |
|
D |
5 |
2 |
13220 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13763 |
42.4 |
1.0 |
0.806 |
1 |
0 |
0 |
0.000 |
| Average: |
44.8 |
1.0 |
0.803 |
2 |
0 |
0 |
0.000 |
| 64 |
113 |
|
[MG]P:195 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
7 |
10531 |
40.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.283 |
| 65 |
114 |
|
[MG]H:224 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
10 |
7 |
13278 |
40.5 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.266 |
| 66 |
115 |
|
2 |
4 |
1 |
13303 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
4 |
12787 |
39.7 |
0.0 |
0.636 |
0 |
0 |
0 |
0.000 |
| 67 |
116 |
|
[MG]F:243 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
6 |
4 |
12787 |
34.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.081 |
| 68 |
117 |
|
[MG]P:195 |
1 |
1 |
98 |
◊ |
P |
x,y,z |
1_555 |
5 |
2 |
10175 |
31.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.157 |
| 69 |
118 |
|
[MG]D:2 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
13220 |
30.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.012 |
| 70 |
119 |
|
[MG]F:243 |
1 |
1 |
98 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
13339 |
30.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.040 |
| 71 |
120 |
|
[MG]I:195 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
6 |
4 |
10147 |
30.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.129 |
| 72 |
121 |
|
[MG]H:224 |
1 |
1 |
98 |
◊ |
S |
x,y,z |
1_555 |
4 |
1 |
12059 |
26.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.106 |
| 73 |
122 |
|
[MG]N:188 |
1 |
1 |
98 |
◊ |
T |
x,y,z |
1_555 |
2 |
2 |
12654 |
20.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.086 |
| 74 |
123 |
|
[MG]F:243 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13763 |
18.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| 75 |
124 |
|
X |
3 |
2 |
13480 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
1 |
1 |
13220 |
18.0 |
-0.1 |
0.523 |
0 |
0 |
0 |
0.000 |
| 76 |
125 |
|
8 |
1 |
1 |
756 |
◊ |
S |
x,y,z |
1_555 |
2 |
1 |
12059 |
14.8 |
-0.6 |
0.304 |
0 |
0 |
0 |
0.002 |
126 |
|
9 |
1 |
1 |
762 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
12006 |
13.7 |
-0.6 |
0.302 |
0 |
0 |
0 |
0.002 |
| Average: |
14.3 |
-0.6 |
0.303 |
0 |
0 |
0 |
0.002 |
| 77 |
127 |
|
[MG]I:196 |
1 |
1 |
98 |
◊ |
R |
x,y,z |
1_555 |
4 |
2 |
10507 |
12.2 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.047 |
| 78 |
128 |
|
[MG]F:242 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
3 |
2 |
12787 |
12.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.019 |
| 79 |
129 |
|
W |
1 |
1 |
13496 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
1 |
1 |
13466 |
9.9 |
0.2 |
0.450 |
0 |
0 |
0 |
0.000 |
| 80 |
130 |
|
[MG]L:195 |
1 |
1 |
98 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13242 |
9.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.018 |
| 81 |
131 |
|
[MG]F:243 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
13463 |
5.4 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| 82 |
132 |
|
Z |
1 |
1 |
12288 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
13466 |
4.4 |
-0.0 |
0.489 |
0 |
0 |
0 |
0.000 |
| 83 |
133 |
|
[AKK]9:5 |
1 |
1 |
207 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
10175 |
4.2 |
-0.2 |
0.385 |
0 |
0 |
0 |
0.000 |
| 84 |
134 |
|
[AKK]8:5 |
1 |
1 |
207 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
10147 |
1.2 |
-0.1 |
0.549 |
0 |
0 |
0 |
0.000 |
| 85 |
135 |
|
2 |
1 |
1 |
13303 |
◊ |
Y |
x,y,z |
1_555 |
1 |
1 |
13240 |
0.7 |
0.0 |
0.696 |
0 |
0 |
0 |
0.000 |
| 86 |
136 |
|
[MG]I:195 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
13278 |
0.6 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
|