## |
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 |
173 |
51 |
9914 |
◊ |
H |
x,y,z |
1_555 |
161 |
41 |
13689 |
1585.9 |
-15.2 |
0.227 |
28 |
17 |
0 |
0.817 |
2 |
|
W |
175 |
51 |
9908 |
◊ |
V |
x,y,z |
1_555 |
158 |
41 |
13659 |
1582.1 |
-15.2 |
0.220 |
26 |
17 |
0 |
0.817 |
Average: |
1584.0 |
-15.2 |
0.224 |
27 |
17 |
0 |
0.817 |
2 |
3 |
|
C |
146 |
35 |
12852 |
◊ |
B |
x,y,z |
1_555 |
177 |
42 |
12751 |
1545.5 |
-10.5 |
0.235 |
19 |
3 |
0 |
1.000 |
4 |
|
Q |
146 |
34 |
12858 |
◊ |
P |
x,y,z |
1_555 |
177 |
41 |
12728 |
1518.5 |
-10.4 |
0.236 |
20 |
3 |
0 |
1.000 |
Average: |
1532.0 |
-10.5 |
0.236 |
20 |
3 |
0 |
1.000 |
3 |
5 |
|
Z |
153 |
37 |
11978 |
◊ |
H |
x,y,z |
1_555 |
136 |
35 |
13689 |
1431.2 |
-7.3 |
0.451 |
17 |
4 |
0 |
0.616 |
6 |
|
L |
156 |
38 |
11980 |
◊ |
V |
x,y,z |
1_555 |
137 |
35 |
13659 |
1424.7 |
-7.2 |
0.452 |
17 |
4 |
0 |
0.616 |
Average: |
1428.0 |
-7.3 |
0.452 |
17 |
4 |
0 |
0.616 |
4 |
7 |
|
U |
155 |
42 |
12790 |
◊ |
O |
x,y,z |
1_555 |
141 |
38 |
13335 |
1404.5 |
-17.3 |
0.085 |
13 |
2 |
0 |
0.225 |
8 |
|
G |
155 |
41 |
12776 |
◊ |
A |
x,y,z |
1_555 |
139 |
38 |
13338 |
1385.0 |
-17.1 |
0.088 |
13 |
2 |
0 |
0.225 |
Average: |
1394.8 |
-17.2 |
0.086 |
13 |
2 |
0 |
0.225 |
5 |
9 |
|
G |
139 |
32 |
12776 |
◊ |
F |
x,y,z |
1_555 |
158 |
39 |
12393 |
1356.6 |
-13.6 |
0.145 |
20 |
3 |
0 |
0.455 |
10 |
|
U |
139 |
32 |
12790 |
◊ |
T |
x,y,z |
1_555 |
156 |
39 |
12390 |
1356.1 |
-13.7 |
0.137 |
19 |
4 |
0 |
0.455 |
Average: |
1356.3 |
-13.6 |
0.141 |
20 |
4 |
0 |
0.455 |
6 |
11 |
|
B |
146 |
38 |
12751 |
◊ |
A |
x,y,z |
1_555 |
153 |
40 |
13338 |
1351.8 |
-16.4 |
0.107 |
13 |
1 |
0 |
0.361 |
12 |
|
P |
145 |
38 |
12728 |
◊ |
O |
x,y,z |
1_555 |
157 |
42 |
13335 |
1347.0 |
-16.4 |
0.106 |
15 |
1 |
0 |
0.361 |
Average: |
1349.4 |
-16.4 |
0.106 |
14 |
1 |
0 |
0.361 |
7 |
13 |
|
b |
143 |
40 |
9550 |
◊ |
M |
x,y,z |
1_555 |
134 |
29 |
12618 |
1329.2 |
-9.0 |
0.309 |
24 |
3 |
0 |
1.000 |
14 |
|
N |
142 |
40 |
9544 |
◊ |
a |
x,y,z |
1_555 |
134 |
29 |
12607 |
1321.6 |
-8.9 |
0.312 |
24 |
3 |
0 |
1.000 |
Average: |
1325.4 |
-8.9 |
0.310 |
24 |
3 |
0 |
1.000 |
8 |
15 |
|
T |
144 |
34 |
12390 |
◊ |
S |
x,y,z |
1_555 |
145 |
39 |
11770 |
1324.7 |
-12.9 |
0.134 |
15 |
4 |
0 |
0.403 |
16 |
|
F |
145 |
34 |
12393 |
◊ |
E |
x,y,z |
1_555 |
145 |
38 |
11792 |
1322.8 |
-12.9 |
0.137 |
16 |
4 |
0 |
0.403 |
Average: |
1323.8 |
-12.9 |
0.135 |
16 |
4 |
0 |
0.403 |
9 |
17 |
|
D |
126 |
33 |
12215 |
◊ |
C |
x,y,z |
1_555 |
141 |
38 |
12852 |
1267.2 |
-11.6 |
0.135 |
18 |
2 |
0 |
1.000 |
18 |
|
R |
123 |
33 |
12216 |
◊ |
Q |
x,y,z |
1_555 |
139 |
36 |
12858 |
1262.5 |
-11.6 |
0.130 |
18 |
2 |
0 |
1.000 |
Average: |
1264.8 |
-11.6 |
0.132 |
18 |
2 |
0 |
1.000 |
10 |
19 |
|
S |
106 |
30 |
11770 |
◊ |
R |
x,y,z |
1_555 |
116 |
32 |
12216 |
1026.5 |
-9.6 |
0.166 |
12 |
4 |
0 |
1.000 |
20 |
|
E |
106 |
30 |
11792 |
◊ |
D |
x,y,z |
1_555 |
119 |
33 |
12215 |
1012.3 |
-9.6 |
0.170 |
12 |
4 |
0 |
1.000 |
Average: |
1019.4 |
-9.6 |
0.168 |
12 |
4 |
0 |
1.000 |
11 |
21 |
|
K |
104 |
28 |
10391 |
◊ |
W |
x,y,z |
1_555 |
100 |
24 |
9908 |
958.3 |
-2.9 |
0.568 |
19 |
5 |
0 |
0.417 |
22 |
|
Y |
105 |
28 |
10401 |
◊ |
I |
x,y,z |
1_555 |
102 |
24 |
9914 |
942.0 |
-3.1 |
0.569 |
19 |
5 |
0 |
0.417 |
Average: |
950.1 |
-3.0 |
0.568 |
19 |
5 |
0 |
0.417 |
12 |
23 |
|
M |
96 |
29 |
12618 |
◊ |
L |
x,y,z |
1_555 |
97 |
29 |
11980 |
938.8 |
0.7 |
0.689 |
15 |
10 |
0 |
0.102 |
24 |
|
a |
96 |
29 |
12607 |
◊ |
Z |
x,y,z |
1_555 |
96 |
29 |
11978 |
938.5 |
0.8 |
0.693 |
15 |
10 |
0 |
0.102 |
Average: |
938.7 |
0.8 |
0.691 |
15 |
10 |
0 |
0.102 |
13 |
25 |
|
a |
86 |
24 |
12607 |
◊ |
H |
x,y,z |
1_555 |
101 |
27 |
13689 |
915.4 |
-11.2 |
0.161 |
5 |
1 |
0 |
0.768 |
26 |
|
M |
85 |
24 |
12618 |
◊ |
V |
x,y,z |
1_555 |
101 |
27 |
13659 |
911.9 |
-11.1 |
0.161 |
5 |
1 |
0 |
0.768 |
Average: |
913.6 |
-11.1 |
0.161 |
5 |
1 |
0 |
0.768 |
14 |
27 |
|
K |
84 |
20 |
10391 |
◊ |
X |
x,y,z |
1_555 |
82 |
19 |
10130 |
731.7 |
-5.9 |
0.274 |
6 |
9 |
0 |
0.210 |
28 |
|
Y |
85 |
21 |
10401 |
◊ |
J |
x,y,z |
1_555 |
81 |
19 |
10113 |
728.0 |
-4.2 |
0.368 |
6 |
9 |
0 |
0.210 |
Average: |
729.9 |
-5.1 |
0.321 |
6 |
9 |
0 |
0.210 |
15 |
29 |
|
X |
71 |
19 |
10130 |
◊ |
J |
x,y,z |
1_555 |
71 |
19 |
10113 |
694.9 |
-2.9 |
0.431 |
14 |
2 |
0 |
0.056 |
16 |
30 |
|
Z |
72 |
20 |
11978 |
◊ |
Y |
x,y,z |
1_555 |
71 |
20 |
10401 |
676.5 |
-3.3 |
0.319 |
13 |
5 |
0 |
0.116 |
31 |
|
L |
70 |
20 |
11980 |
◊ |
K |
x,y,z |
1_555 |
73 |
20 |
10391 |
674.0 |
-3.3 |
0.331 |
13 |
5 |
0 |
0.116 |
Average: |
675.3 |
-3.3 |
0.325 |
13 |
5 |
0 |
0.116 |
17 |
32 |
|
Z |
80 |
19 |
11978 |
◊ |
I |
x,y,z |
1_555 |
85 |
20 |
9914 |
664.4 |
-4.0 |
0.383 |
7 |
7 |
0 |
0.129 |
33 |
|
L |
80 |
19 |
11980 |
◊ |
W |
x,y,z |
1_555 |
85 |
20 |
9908 |
659.7 |
-3.8 |
0.390 |
7 |
7 |
0 |
0.129 |
Average: |
662.0 |
-3.9 |
0.386 |
7 |
7 |
0 |
0.129 |
18 |
34 |
|
H |
61 |
17 |
13689 |
◊ |
A |
x,y,z |
1_555 |
76 |
20 |
13338 |
657.6 |
-3.7 |
0.501 |
11 |
4 |
0 |
0.075 |
35 |
|
V |
59 |
17 |
13659 |
◊ |
O |
x,y,z |
1_555 |
75 |
19 |
13335 |
653.1 |
-3.6 |
0.502 |
11 |
3 |
0 |
0.075 |
Average: |
655.3 |
-3.6 |
0.501 |
11 |
4 |
0 |
0.075 |
19 |
36 |
|
Y |
71 |
23 |
10401 |
◊ |
X |
x,y,z |
1_555 |
60 |
18 |
10130 |
638.2 |
-1.0 |
0.597 |
8 |
4 |
0 |
0.060 |
37 |
|
K |
70 |
23 |
10391 |
◊ |
J |
x,y,z |
1_555 |
62 |
18 |
10113 |
636.8 |
-0.9 |
0.599 |
8 |
4 |
0 |
0.060 |
Average: |
637.5 |
-1.0 |
0.598 |
8 |
4 |
0 |
0.060 |
20 |
38 |
|
H |
63 |
15 |
13689 |
◊ |
G |
x,y,z |
1_555 |
68 |
18 |
12776 |
636.3 |
-0.2 |
0.620 |
10 |
13 |
0 |
0.057 |
39 |
|
V |
62 |
15 |
13659 |
◊ |
U |
x,y,z |
1_555 |
68 |
18 |
12790 |
632.0 |
-0.4 |
0.612 |
11 |
13 |
0 |
0.057 |
Average: |
634.2 |
-0.3 |
0.616 |
11 |
13 |
0 |
0.057 |
21 |
40 |
|
N |
71 |
16 |
9544 |
◊ |
b |
x,y,z |
1_555 |
69 |
16 |
9550 |
632.9 |
-4.3 |
0.340 |
10 |
4 |
0 |
0.039 |
22 |
41 |
|
N |
64 |
19 |
9544 |
◊ |
M |
x,y,z |
1_555 |
65 |
20 |
12618 |
625.3 |
-0.8 |
0.580 |
9 |
4 |
0 |
0.045 |
42 |
|
b |
63 |
19 |
9550 |
◊ |
a |
x,y,z |
1_555 |
68 |
20 |
12607 |
622.3 |
-0.9 |
0.577 |
9 |
4 |
0 |
0.045 |
Average: |
623.8 |
-0.9 |
0.578 |
9 |
4 |
0 |
0.045 |
23 |
43 |
|
M |
66 |
18 |
12618 |
◊ |
E |
x,y,z |
1_555 |
56 |
14 |
11792 |
584.5 |
-2.7 |
0.439 |
7 |
2 |
0 |
0.022 |
44 |
|
a |
65 |
17 |
12607 |
◊ |
S |
x,y,z |
1_555 |
57 |
14 |
11770 |
582.3 |
-2.6 |
0.442 |
7 |
2 |
0 |
0.022 |
Average: |
583.4 |
-2.6 |
0.440 |
7 |
2 |
0 |
0.022 |
24 |
45 |
|
J |
56 |
19 |
10113 |
◊ |
I |
x,y,z |
1_555 |
58 |
23 |
9914 |
553.3 |
-3.6 |
0.327 |
10 |
5 |
0 |
0.177 |
46 |
|
X |
55 |
19 |
10130 |
◊ |
W |
x,y,z |
1_555 |
58 |
23 |
9908 |
549.9 |
-3.6 |
0.327 |
9 |
5 |
0 |
0.177 |
Average: |
551.6 |
-3.6 |
0.327 |
10 |
5 |
0 |
0.177 |
25 |
47 |
|
X |
58 |
15 |
10130 |
◊ |
P |
x,y,z |
1_555 |
55 |
13 |
12728 |
546.1 |
-0.1 |
0.600 |
11 |
4 |
0 |
0.015 |
48 |
|
J |
58 |
15 |
10113 |
◊ |
B |
x,y,z |
1_555 |
54 |
13 |
12751 |
539.0 |
-0.2 |
0.598 |
11 |
4 |
0 |
0.015 |
Average: |
542.6 |
-0.2 |
0.599 |
11 |
4 |
0 |
0.015 |
26 |
49 |
|
W |
59 |
16 |
9908 |
◊ |
O |
x,y,z |
1_555 |
47 |
13 |
13335 |
532.3 |
-3.0 |
0.478 |
6 |
1 |
0 |
0.027 |
50 |
|
I |
60 |
16 |
9914 |
◊ |
A |
x,y,z |
1_555 |
47 |
13 |
13338 |
532.2 |
-3.0 |
0.480 |
6 |
1 |
0 |
0.027 |
Average: |
532.2 |
-3.0 |
0.479 |
6 |
1 |
0 |
0.027 |
27 |
51 |
|
Z |
57 |
15 |
11978 |
◊ |
R |
x,y,z |
1_555 |
54 |
13 |
12216 |
532.1 |
1.8 |
0.762 |
9 |
4 |
0 |
0.008 |
52 |
|
L |
56 |
15 |
11980 |
◊ |
D |
x,y,z |
1_555 |
54 |
13 |
12215 |
528.3 |
1.9 |
0.767 |
9 |
4 |
0 |
0.008 |
Average: |
530.2 |
1.8 |
0.764 |
9 |
4 |
0 |
0.008 |
28 |
53 |
|
b |
58 |
17 |
9550 |
◊ |
T |
x,y,z |
1_555 |
48 |
12 |
12390 |
483.1 |
-1.8 |
0.506 |
7 |
2 |
0 |
0.014 |
54 |
|
N |
55 |
16 |
9544 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
12393 |
480.6 |
-1.8 |
0.496 |
6 |
2 |
0 |
0.014 |
Average: |
481.9 |
-1.8 |
0.501 |
7 |
2 |
0 |
0.014 |
29 |
55 |
|
I |
47 |
11 |
9914 |
◊ |
B |
x,y,z |
1_555 |
54 |
13 |
12751 |
483.0 |
-1.8 |
0.435 |
6 |
1 |
0 |
0.011 |
56 |
|
W |
49 |
11 |
9908 |
◊ |
P |
x,y,z |
1_555 |
57 |
14 |
12728 |
479.5 |
-1.8 |
0.452 |
5 |
1 |
0 |
0.011 |
Average: |
481.2 |
-1.8 |
0.443 |
6 |
1 |
0 |
0.011 |
30 |
57 |
|
b |
48 |
17 |
9550 |
◊ |
V |
x,y,z |
1_555 |
55 |
20 |
13659 |
471.9 |
-1.8 |
0.605 |
10 |
5 |
0 |
0.095 |
58 |
|
N |
47 |
17 |
9544 |
◊ |
H |
x,y,z |
1_555 |
54 |
20 |
13689 |
467.5 |
-1.8 |
0.602 |
10 |
5 |
0 |
0.095 |
Average: |
469.7 |
-1.8 |
0.603 |
10 |
5 |
0 |
0.095 |
31 |
59 |
|
N |
51 |
13 |
9544 |
◊ |
G |
x,y,z |
1_555 |
49 |
13 |
12776 |
459.2 |
-0.8 |
0.574 |
4 |
2 |
0 |
0.023 |
60 |
|
b |
52 |
13 |
9550 |
◊ |
U |
x,y,z |
1_555 |
49 |
13 |
12790 |
451.9 |
-0.7 |
0.578 |
4 |
2 |
0 |
0.023 |
Average: |
455.5 |
-0.8 |
0.576 |
4 |
2 |
0 |
0.023 |
32 |
61 |
|
a |
49 |
12 |
12607 |
◊ |
T |
x,y,z |
1_555 |
59 |
17 |
12390 |
453.0 |
0.3 |
0.695 |
7 |
7 |
0 |
0.011 |
62 |
|
M |
47 |
12 |
12618 |
◊ |
F |
x,y,z |
1_555 |
57 |
16 |
12393 |
448.5 |
0.4 |
0.700 |
7 |
7 |
0 |
0.011 |
Average: |
450.7 |
0.3 |
0.697 |
7 |
7 |
0 |
0.011 |
33 |
63 |
|
Y |
33 |
9 |
10401 |
◊ |
R |
x,y,z |
1_555 |
45 |
12 |
12216 |
426.0 |
-2.9 |
0.371 |
4 |
7 |
0 |
0.016 |
64 |
|
K |
36 |
10 |
10391 |
◊ |
D |
x,y,z |
1_555 |
47 |
12 |
12215 |
425.6 |
-2.9 |
0.387 |
4 |
7 |
0 |
0.016 |
Average: |
425.8 |
-2.9 |
0.379 |
4 |
7 |
0 |
0.016 |
34 |
65 |
|
P |
39 |
14 |
12728 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
14 |
12215 |
419.0 |
-2.4 |
0.410 |
4 |
0 |
0 |
0.000 |
35 |
66 |
|
J |
40 |
9 |
10113 |
◊ |
C |
x,y,z |
1_555 |
46 |
11 |
12852 |
404.2 |
-2.7 |
0.274 |
6 |
4 |
0 |
0.016 |
67 |
|
X |
40 |
9 |
10130 |
◊ |
Q |
x,y,z |
1_555 |
45 |
11 |
12858 |
399.2 |
-2.7 |
0.271 |
6 |
4 |
0 |
0.016 |
Average: |
401.7 |
-2.7 |
0.272 |
6 |
4 |
0 |
0.016 |
36 |
68 |
|
Z |
32 |
7 |
11978 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
11770 |
352.4 |
-0.1 |
0.529 |
4 |
2 |
0 |
0.008 |
69 |
|
L |
32 |
7 |
11980 |
◊ |
E |
x,y,z |
1_555 |
45 |
12 |
11792 |
350.7 |
-0.2 |
0.527 |
4 |
2 |
0 |
0.008 |
Average: |
351.5 |
-0.1 |
0.528 |
4 |
2 |
0 |
0.008 |
37 |
70 |
|
K |
34 |
13 |
10391 |
◊ |
C |
x,y,z |
1_555 |
39 |
11 |
12852 |
329.9 |
2.0 |
0.787 |
5 |
8 |
0 |
0.005 |
71 |
|
Y |
34 |
13 |
10401 |
◊ |
Q |
x,y,z |
1_555 |
40 |
11 |
12858 |
323.3 |
1.9 |
0.779 |
6 |
8 |
0 |
0.005 |
Average: |
326.6 |
1.9 |
0.783 |
6 |
8 |
0 |
0.005 |
38 |
72 |
|
U |
38 |
13 |
12790 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
37 |
13 |
13338 |
283.3 |
1.8 |
0.787 |
3 |
1 |
0 |
0.000 |
39 |
73 |
|
U |
39 |
12 |
12790 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
30 |
15 |
12776 |
278.8 |
1.8 |
0.757 |
2 |
0 |
0 |
0.000 |
40 |
74 |
|
V |
24 |
4 |
13659 |
◊ |
P |
x,y,z |
1_555 |
36 |
11 |
12728 |
273.5 |
-3.1 |
0.334 |
1 |
0 |
0 |
0.009 |
75 |
|
H |
23 |
4 |
13689 |
◊ |
B |
x,y,z |
1_555 |
36 |
10 |
12751 |
272.7 |
-3.0 |
0.335 |
0 |
0 |
0 |
0.009 |
Average: |
273.1 |
-3.0 |
0.335 |
1 |
0 |
0 |
0.009 |
41 |
76 |
|
R |
38 |
12 |
12216 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
19 |
7 |
12751 |
240.1 |
-2.8 |
0.129 |
2 |
0 |
0 |
0.000 |
42 |
77 |
|
T |
27 |
10 |
12390 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
27 |
11 |
12393 |
203.6 |
1.1 |
0.750 |
1 |
1 |
0 |
0.000 |
43 |
78 |
|
F |
14 |
4 |
12393 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13338 |
148.6 |
-1.6 |
0.408 |
2 |
0 |
0 |
0.024 |
79 |
|
T |
14 |
4 |
12390 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13335 |
146.0 |
-1.6 |
0.408 |
2 |
0 |
0 |
0.024 |
Average: |
147.3 |
-1.6 |
0.408 |
2 |
0 |
0 |
0.024 |
44 |
80 |
|
F |
16 |
5 |
12393 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
12751 |
132.6 |
-0.0 |
0.627 |
1 |
0 |
0 |
0.006 |
81 |
|
T |
16 |
5 |
12390 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12728 |
132.6 |
-0.0 |
0.627 |
1 |
0 |
0 |
0.006 |
Average: |
132.6 |
-0.0 |
0.627 |
1 |
0 |
0 |
0.006 |
45 |
82 |
|
U |
15 |
3 |
12790 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
12728 |
130.6 |
-2.8 |
0.145 |
0 |
0 |
0 |
0.026 |
83 |
|
G |
15 |
3 |
12776 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12751 |
126.2 |
-2.7 |
0.144 |
0 |
0 |
0 |
0.026 |
Average: |
128.4 |
-2.7 |
0.144 |
0 |
0 |
0 |
0.026 |
46 |
84 |
|
E |
14 |
6 |
11792 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
12751 |
125.8 |
0.8 |
0.664 |
2 |
1 |
0 |
0.005 |
85 |
|
S |
14 |
6 |
11770 |
◊ |
P |
x,y,z |
1_555 |
10 |
4 |
12728 |
121.3 |
0.7 |
0.654 |
1 |
1 |
0 |
0.005 |
Average: |
123.6 |
0.7 |
0.659 |
2 |
1 |
0 |
0.005 |
47 |
86 |
|
R |
13 |
4 |
12216 |
◊ |
P |
x,y,z |
1_555 |
12 |
3 |
12728 |
112.6 |
0.7 |
0.713 |
1 |
2 |
0 |
0.001 |
87 |
|
D |
12 |
4 |
12215 |
◊ |
B |
x,y,z |
1_555 |
12 |
3 |
12751 |
111.4 |
0.7 |
0.707 |
1 |
2 |
0 |
0.001 |
Average: |
112.0 |
0.7 |
0.710 |
1 |
2 |
0 |
0.001 |
48 |
88 |
|
T |
12 |
4 |
12390 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
12776 |
102.0 |
-0.1 |
0.534 |
2 |
0 |
0 |
0.000 |
49 |
89 |
|
Y |
11 |
3 |
10401 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13689 |
92.9 |
-1.5 |
0.291 |
0 |
0 |
0 |
0.010 |
90 |
|
K |
11 |
3 |
10391 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13659 |
92.1 |
-1.5 |
0.292 |
0 |
0 |
0 |
0.010 |
Average: |
92.5 |
-1.5 |
0.292 |
0 |
0 |
0 |
0.010 |
50 |
91 |
|
Q |
15 |
4 |
12858 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13335 |
87.9 |
-1.2 |
0.392 |
0 |
0 |
0 |
0.018 |
92 |
|
C |
15 |
4 |
12852 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13338 |
84.5 |
-1.0 |
0.415 |
0 |
0 |
0 |
0.018 |
Average: |
86.2 |
-1.1 |
0.404 |
0 |
0 |
0 |
0.018 |
51 |
93 |
|
a |
7 |
3 |
12607 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12776 |
72.9 |
1.1 |
0.733 |
1 |
0 |
0 |
0.000 |
94 |
|
M |
8 |
3 |
12618 |
◊ |
U |
x,y,z |
1_555 |
8 |
4 |
12790 |
69.3 |
1.0 |
0.709 |
1 |
0 |
0 |
0.000 |
Average: |
71.1 |
1.0 |
0.721 |
1 |
0 |
0 |
0.000 |
52 |
95 |
|
T |
7 |
3 |
12390 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
3 |
11792 |
71.4 |
-0.2 |
0.508 |
2 |
0 |
0 |
0.000 |
53 |
96 |
|
E |
6 |
2 |
11792 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13338 |
59.4 |
-0.2 |
0.451 |
1 |
0 |
0 |
0.006 |
97 |
|
S |
5 |
2 |
11770 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13335 |
58.1 |
-0.2 |
0.418 |
1 |
0 |
0 |
0.006 |
Average: |
58.8 |
-0.2 |
0.435 |
1 |
0 |
0 |
0.006 |
54 |
98 |
|
U |
5 |
2 |
12790 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
5 |
12393 |
57.2 |
0.5 |
0.731 |
0 |
0 |
0 |
0.000 |
55 |
99 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
10113 |
57.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.137 |
56 |
100 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12776 |
56.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.142 |
101 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
7 |
2 |
12790 |
55.4 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.142 |
Average: |
56.0 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.142 |
57 |
102 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
13 |
7 |
9914 |
51.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.231 |
58 |
103 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
5 |
4 |
12776 |
50.3 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.160 |
59 |
104 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
10 |
6 |
11978 |
49.7 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.273 |
60 |
105 |
|
[MG]K:302 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
13 |
5 |
10391 |
49.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.253 |
61 |
106 |
|
[MG]N:201 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9544 |
48.7 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.236 |
62 |
107 |
|
[MG]Y:301 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
8 |
6 |
10401 |
41.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.224 |
108 |
|
[MG]K:301 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
8 |
6 |
10391 |
41.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.224 |
Average: |
41.5 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.224 |
63 |
109 |
|
[MG]V:301 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
9 |
6 |
13659 |
40.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.327 |
64 |
110 |
|
[MG]H:301 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
5 |
3 |
13689 |
37.4 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.232 |
65 |
111 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13659 |
34.8 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.031 |
112 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13689 |
34.5 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.031 |
Average: |
34.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.031 |
66 |
113 |
|
[MG]H:301 |
1 |
1 |
98 |
◊ |
N |
x,y,z |
1_555 |
7 |
4 |
9544 |
32.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.040 |
67 |
114 |
|
[MG]V:301 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
11980 |
28.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.121 |
68 |
115 |
|
[MG]K:301 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
5 |
2 |
9908 |
27.9 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.107 |
116 |
|
[MG]Y:301 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
9914 |
27.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.107 |
Average: |
27.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.107 |
69 |
117 |
|
R |
4 |
1 |
12216 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13335 |
24.9 |
0.3 |
0.684 |
1 |
0 |
0 |
0.003 |
118 |
|
D |
3 |
1 |
12215 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13338 |
22.8 |
0.2 |
0.688 |
1 |
0 |
0 |
0.003 |
Average: |
23.9 |
0.3 |
0.686 |
1 |
0 |
0 |
0.003 |
70 |
119 |
|
[MG]N:201 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12607 |
24.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.097 |
71 |
120 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
4 |
2 |
10401 |
21.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.071 |
72 |
121 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
13689 |
17.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.048 |
73 |
122 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
9914 |
16.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.033 |
74 |
123 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13335 |
10.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.010 |
124 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13338 |
8.7 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.010 |
Average: |
9.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.010 |
75 |
125 |
|
S |
2 |
1 |
11770 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12852 |
7.9 |
0.1 |
0.717 |
0 |
0 |
0 |
0.000 |
|