## |
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 |
184 |
56 |
10149 |
◊ |
V |
x,y,z |
1_555 |
156 |
42 |
13177 |
1609.5 |
-13.8 |
0.276 |
27 |
14 |
0 |
0.815 |
2 |
|
I |
183 |
55 |
10122 |
◊ |
H |
x,y,z |
1_555 |
162 |
42 |
13176 |
1608.5 |
-13.7 |
0.290 |
27 |
14 |
0 |
0.815 |
Average: |
1609.0 |
-13.8 |
0.283 |
27 |
14 |
0 |
0.815 |
2 |
3 |
|
C |
151 |
35 |
13119 |
◊ |
B |
x,y,z |
1_555 |
177 |
42 |
12976 |
1538.2 |
-11.1 |
0.217 |
21 |
3 |
0 |
0.322 |
4 |
|
Q |
145 |
32 |
13134 |
◊ |
P |
x,y,z |
1_555 |
175 |
42 |
12944 |
1491.3 |
-11.0 |
0.216 |
20 |
3 |
0 |
0.322 |
Average: |
1514.8 |
-11.1 |
0.217 |
21 |
3 |
0 |
0.322 |
3 |
5 |
|
U |
151 |
39 |
12849 |
◊ |
O |
x,y,z |
1_555 |
143 |
38 |
13543 |
1404.7 |
-16.7 |
0.110 |
14 |
1 |
0 |
0.219 |
6 |
|
G |
151 |
40 |
12832 |
◊ |
A |
x,y,z |
1_555 |
140 |
37 |
13551 |
1386.7 |
-16.4 |
0.111 |
12 |
2 |
0 |
0.219 |
Average: |
1395.7 |
-16.5 |
0.111 |
13 |
2 |
0 |
0.219 |
4 |
7 |
|
U |
138 |
32 |
12849 |
◊ |
T |
x,y,z |
1_555 |
153 |
39 |
12507 |
1397.7 |
-13.9 |
0.138 |
19 |
4 |
0 |
0.452 |
8 |
|
G |
138 |
32 |
12832 |
◊ |
F |
x,y,z |
1_555 |
152 |
39 |
12513 |
1397.1 |
-13.8 |
0.138 |
18 |
3 |
0 |
0.452 |
Average: |
1397.4 |
-13.9 |
0.138 |
19 |
4 |
0 |
0.452 |
5 |
9 |
|
Z |
152 |
39 |
11847 |
◊ |
H |
x,y,z |
1_555 |
133 |
35 |
13176 |
1387.8 |
-7.2 |
0.471 |
18 |
4 |
0 |
0.631 |
10 |
|
L |
153 |
40 |
11892 |
◊ |
V |
x,y,z |
1_555 |
133 |
35 |
13177 |
1382.3 |
-7.2 |
0.460 |
17 |
4 |
0 |
0.631 |
Average: |
1385.0 |
-7.2 |
0.465 |
18 |
4 |
0 |
0.631 |
6 |
11 |
|
T |
145 |
34 |
12507 |
◊ |
S |
x,y,z |
1_555 |
145 |
39 |
11831 |
1346.9 |
-12.3 |
0.162 |
18 |
3 |
0 |
0.408 |
12 |
|
F |
142 |
34 |
12513 |
◊ |
E |
x,y,z |
1_555 |
146 |
39 |
11836 |
1338.5 |
-12.1 |
0.162 |
17 |
3 |
0 |
0.408 |
Average: |
1342.7 |
-12.2 |
0.162 |
18 |
3 |
0 |
0.408 |
7 |
13 |
|
P |
147 |
38 |
12944 |
◊ |
O |
x,y,z |
1_555 |
159 |
41 |
13543 |
1345.4 |
-16.1 |
0.123 |
15 |
1 |
0 |
0.355 |
14 |
|
B |
142 |
37 |
12976 |
◊ |
A |
x,y,z |
1_555 |
154 |
40 |
13551 |
1325.6 |
-15.9 |
0.120 |
14 |
1 |
0 |
0.355 |
Average: |
1335.5 |
-16.0 |
0.121 |
15 |
1 |
0 |
0.355 |
8 |
15 |
|
b |
143 |
38 |
9643 |
◊ |
M |
x,y,z |
1_555 |
138 |
28 |
12659 |
1334.6 |
-8.0 |
0.370 |
23 |
3 |
0 |
0.545 |
16 |
|
N |
141 |
38 |
9639 |
◊ |
a |
x,y,z |
1_555 |
137 |
28 |
12660 |
1333.7 |
-7.9 |
0.374 |
23 |
3 |
0 |
0.545 |
Average: |
1334.2 |
-7.9 |
0.372 |
23 |
3 |
0 |
0.545 |
9 |
17 |
|
R |
133 |
34 |
12365 |
◊ |
Q |
x,y,z |
1_555 |
145 |
38 |
13134 |
1301.7 |
-11.9 |
0.144 |
17 |
2 |
0 |
0.552 |
18 |
|
D |
134 |
35 |
12378 |
◊ |
C |
x,y,z |
1_555 |
146 |
37 |
13119 |
1301.3 |
-12.0 |
0.142 |
17 |
2 |
0 |
0.552 |
Average: |
1301.5 |
-12.0 |
0.143 |
17 |
2 |
0 |
0.552 |
10 |
19 |
|
S |
109 |
30 |
11831 |
◊ |
R |
x,y,z |
1_555 |
108 |
30 |
12365 |
1016.0 |
-11.0 |
0.119 |
10 |
4 |
0 |
1.000 |
20 |
|
E |
108 |
30 |
11836 |
◊ |
D |
x,y,z |
1_555 |
108 |
30 |
12378 |
997.8 |
-10.8 |
0.125 |
11 |
4 |
0 |
1.000 |
Average: |
1006.9 |
-10.9 |
0.122 |
11 |
4 |
0 |
1.000 |
11 |
21 |
|
K |
108 |
28 |
10408 |
◊ |
W |
x,y,z |
1_555 |
108 |
25 |
10149 |
981.8 |
-4.8 |
0.460 |
18 |
4 |
0 |
0.374 |
22 |
|
Y |
109 |
28 |
10416 |
◊ |
I |
x,y,z |
1_555 |
108 |
25 |
10122 |
967.8 |
-5.0 |
0.464 |
18 |
4 |
0 |
0.374 |
Average: |
974.8 |
-4.9 |
0.462 |
18 |
4 |
0 |
0.374 |
12 |
23 |
|
a |
92 |
28 |
12660 |
◊ |
Z |
x,y,z |
1_555 |
100 |
29 |
11847 |
936.7 |
-1.8 |
0.597 |
13 |
8 |
0 |
0.099 |
24 |
|
M |
93 |
27 |
12659 |
◊ |
L |
x,y,z |
1_555 |
95 |
29 |
11892 |
932.0 |
-1.9 |
0.586 |
13 |
8 |
0 |
0.099 |
Average: |
934.3 |
-1.8 |
0.592 |
13 |
8 |
0 |
0.099 |
13 |
25 |
|
M |
87 |
22 |
12659 |
◊ |
V |
x,y,z |
1_555 |
97 |
28 |
13177 |
903.2 |
-12.0 |
0.131 |
4 |
1 |
0 |
0.156 |
26 |
|
a |
87 |
22 |
12660 |
◊ |
H |
x,y,z |
1_555 |
98 |
28 |
13176 |
896.9 |
-12.0 |
0.135 |
4 |
2 |
0 |
0.156 |
Average: |
900.0 |
-12.0 |
0.133 |
4 |
2 |
0 |
0.156 |
14 |
27 |
|
K |
91 |
23 |
10408 |
◊ |
X |
x,y,z |
1_555 |
84 |
18 |
10418 |
761.6 |
-2.6 |
0.461 |
8 |
9 |
0 |
0.078 |
28 |
|
Y |
93 |
23 |
10416 |
◊ |
J |
x,y,z |
1_555 |
85 |
18 |
10415 |
759.8 |
-2.4 |
0.473 |
8 |
10 |
0 |
0.078 |
Average: |
760.7 |
-2.5 |
0.467 |
8 |
10 |
0 |
0.078 |
15 |
29 |
|
X |
78 |
19 |
10418 |
◊ |
J |
x,y,z |
1_555 |
80 |
19 |
10415 |
714.8 |
-2.4 |
0.403 |
14 |
0 |
0 |
0.045 |
16 |
30 |
|
L |
88 |
22 |
11892 |
◊ |
W |
x,y,z |
1_555 |
86 |
19 |
10149 |
701.2 |
-2.4 |
0.492 |
7 |
6 |
0 |
0.108 |
31 |
|
Z |
87 |
22 |
11847 |
◊ |
I |
x,y,z |
1_555 |
85 |
19 |
10122 |
696.6 |
-2.3 |
0.496 |
7 |
6 |
0 |
0.108 |
Average: |
698.9 |
-2.3 |
0.494 |
7 |
6 |
0 |
0.108 |
17 |
32 |
|
Y |
79 |
26 |
10416 |
◊ |
X |
x,y,z |
1_555 |
64 |
18 |
10418 |
685.5 |
-0.4 |
0.617 |
7 |
4 |
0 |
0.044 |
33 |
|
K |
79 |
26 |
10408 |
◊ |
J |
x,y,z |
1_555 |
65 |
18 |
10415 |
682.0 |
-0.6 |
0.610 |
7 |
5 |
0 |
0.044 |
Average: |
683.7 |
-0.5 |
0.614 |
7 |
5 |
0 |
0.044 |
18 |
34 |
|
Z |
73 |
23 |
11847 |
◊ |
Y |
x,y,z |
1_555 |
76 |
24 |
10416 |
675.3 |
-2.6 |
0.355 |
14 |
6 |
0 |
0.102 |
35 |
|
L |
77 |
23 |
11892 |
◊ |
K |
x,y,z |
1_555 |
75 |
24 |
10408 |
668.3 |
-2.7 |
0.354 |
14 |
6 |
0 |
0.102 |
Average: |
671.8 |
-2.7 |
0.354 |
14 |
6 |
0 |
0.102 |
19 |
36 |
|
V |
62 |
18 |
13177 |
◊ |
O |
x,y,z |
1_555 |
78 |
21 |
13543 |
669.2 |
-5.0 |
0.464 |
11 |
4 |
0 |
0.080 |
37 |
|
H |
61 |
17 |
13176 |
◊ |
A |
x,y,z |
1_555 |
77 |
21 |
13551 |
666.7 |
-5.2 |
0.449 |
11 |
4 |
0 |
0.080 |
Average: |
668.0 |
-5.1 |
0.457 |
11 |
4 |
0 |
0.080 |
20 |
38 |
|
H |
63 |
15 |
13176 |
◊ |
G |
x,y,z |
1_555 |
70 |
18 |
12832 |
644.3 |
-0.3 |
0.635 |
10 |
12 |
0 |
0.051 |
39 |
|
V |
63 |
15 |
13177 |
◊ |
U |
x,y,z |
1_555 |
71 |
18 |
12849 |
641.5 |
-0.4 |
0.636 |
11 |
11 |
0 |
0.051 |
Average: |
642.9 |
-0.4 |
0.636 |
11 |
12 |
0 |
0.051 |
21 |
40 |
|
N |
70 |
16 |
9639 |
◊ |
b |
x,y,z |
1_555 |
71 |
15 |
9643 |
641.6 |
-4.3 |
0.336 |
8 |
4 |
0 |
0.032 |
22 |
41 |
|
b |
63 |
19 |
9643 |
◊ |
a |
x,y,z |
1_555 |
66 |
20 |
12660 |
619.8 |
-2.3 |
0.496 |
7 |
3 |
0 |
0.044 |
42 |
|
N |
63 |
19 |
9639 |
◊ |
M |
x,y,z |
1_555 |
65 |
21 |
12659 |
617.7 |
-2.2 |
0.504 |
7 |
3 |
0 |
0.044 |
Average: |
618.8 |
-2.3 |
0.500 |
7 |
3 |
0 |
0.044 |
23 |
43 |
|
J |
65 |
22 |
10415 |
◊ |
I |
x,y,z |
1_555 |
62 |
24 |
10122 |
599.4 |
-4.8 |
0.241 |
10 |
4 |
0 |
0.103 |
44 |
|
X |
62 |
21 |
10418 |
◊ |
W |
x,y,z |
1_555 |
64 |
24 |
10149 |
593.0 |
-4.7 |
0.250 |
10 |
5 |
0 |
0.103 |
Average: |
596.2 |
-4.8 |
0.245 |
10 |
5 |
0 |
0.103 |
24 |
45 |
|
a |
67 |
18 |
12660 |
◊ |
S |
x,y,z |
1_555 |
59 |
13 |
11831 |
592.9 |
-2.3 |
0.490 |
8 |
3 |
0 |
0.026 |
46 |
|
M |
67 |
18 |
12659 |
◊ |
E |
x,y,z |
1_555 |
60 |
13 |
11836 |
590.5 |
-2.4 |
0.486 |
8 |
2 |
0 |
0.026 |
Average: |
591.7 |
-2.4 |
0.488 |
8 |
3 |
0 |
0.026 |
25 |
47 |
|
Z |
57 |
16 |
11847 |
◊ |
R |
x,y,z |
1_555 |
57 |
15 |
12365 |
533.6 |
1.9 |
0.775 |
9 |
4 |
0 |
0.011 |
48 |
|
L |
58 |
15 |
11892 |
◊ |
D |
x,y,z |
1_555 |
55 |
14 |
12378 |
527.3 |
1.8 |
0.769 |
9 |
4 |
0 |
0.011 |
Average: |
530.4 |
1.9 |
0.772 |
9 |
4 |
0 |
0.011 |
26 |
49 |
|
J |
56 |
15 |
10415 |
◊ |
B |
x,y,z |
1_555 |
56 |
12 |
12976 |
529.3 |
0.6 |
0.651 |
11 |
4 |
0 |
0.012 |
50 |
|
X |
57 |
16 |
10418 |
◊ |
P |
x,y,z |
1_555 |
56 |
12 |
12944 |
524.6 |
0.6 |
0.650 |
11 |
4 |
0 |
0.012 |
Average: |
527.0 |
0.6 |
0.650 |
11 |
4 |
0 |
0.012 |
27 |
51 |
|
I |
59 |
16 |
10122 |
◊ |
A |
x,y,z |
1_555 |
46 |
13 |
13551 |
526.5 |
-2.0 |
0.531 |
7 |
1 |
0 |
0.030 |
52 |
|
W |
57 |
16 |
10149 |
◊ |
O |
x,y,z |
1_555 |
43 |
13 |
13543 |
523.3 |
-2.0 |
0.515 |
7 |
1 |
0 |
0.030 |
Average: |
524.9 |
-2.0 |
0.523 |
7 |
1 |
0 |
0.030 |
28 |
53 |
|
W |
50 |
11 |
10149 |
◊ |
P |
x,y,z |
1_555 |
57 |
13 |
12944 |
494.1 |
-1.9 |
0.437 |
4 |
0 |
0 |
0.010 |
54 |
|
I |
49 |
11 |
10122 |
◊ |
B |
x,y,z |
1_555 |
57 |
13 |
12976 |
487.9 |
-2.0 |
0.428 |
4 |
0 |
0 |
0.010 |
Average: |
491.0 |
-2.0 |
0.432 |
4 |
0 |
0 |
0.010 |
29 |
55 |
|
M |
53 |
12 |
12659 |
◊ |
F |
x,y,z |
1_555 |
60 |
18 |
12513 |
483.1 |
-0.3 |
0.646 |
7 |
7 |
0 |
0.010 |
56 |
|
a |
52 |
12 |
12660 |
◊ |
T |
x,y,z |
1_555 |
59 |
17 |
12507 |
480.8 |
-0.4 |
0.641 |
6 |
7 |
0 |
0.010 |
Average: |
482.0 |
-0.4 |
0.643 |
7 |
7 |
0 |
0.010 |
30 |
57 |
|
b |
49 |
16 |
9643 |
◊ |
V |
x,y,z |
1_555 |
55 |
20 |
13177 |
478.7 |
-3.3 |
0.481 |
7 |
5 |
0 |
0.081 |
58 |
|
N |
49 |
16 |
9639 |
◊ |
H |
x,y,z |
1_555 |
55 |
20 |
13176 |
477.4 |
-3.4 |
0.480 |
7 |
5 |
0 |
0.081 |
Average: |
478.1 |
-3.4 |
0.481 |
7 |
5 |
0 |
0.081 |
31 |
59 |
|
N |
57 |
16 |
9639 |
◊ |
F |
x,y,z |
1_555 |
47 |
11 |
12513 |
474.0 |
-1.5 |
0.516 |
6 |
1 |
0 |
0.016 |
60 |
|
b |
57 |
16 |
9643 |
◊ |
T |
x,y,z |
1_555 |
47 |
11 |
12507 |
472.6 |
-1.5 |
0.521 |
6 |
2 |
0 |
0.016 |
Average: |
473.3 |
-1.5 |
0.519 |
6 |
2 |
0 |
0.016 |
32 |
61 |
|
P |
48 |
17 |
12944 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
52 |
13 |
12378 |
440.6 |
-1.6 |
0.536 |
3 |
1 |
0 |
0.000 |
33 |
62 |
|
N |
52 |
13 |
9639 |
◊ |
G |
x,y,z |
1_555 |
50 |
13 |
12832 |
434.0 |
-2.0 |
0.481 |
2 |
2 |
0 |
0.025 |
63 |
|
b |
51 |
13 |
9643 |
◊ |
U |
x,y,z |
1_555 |
50 |
13 |
12849 |
425.9 |
-2.1 |
0.471 |
2 |
3 |
0 |
0.025 |
Average: |
429.9 |
-2.0 |
0.476 |
2 |
3 |
0 |
0.025 |
34 |
64 |
|
K |
33 |
10 |
10408 |
◊ |
D |
x,y,z |
1_555 |
49 |
14 |
12378 |
429.5 |
-3.5 |
0.333 |
4 |
6 |
0 |
0.025 |
65 |
|
Y |
33 |
10 |
10416 |
◊ |
R |
x,y,z |
1_555 |
49 |
15 |
12365 |
424.8 |
-3.5 |
0.327 |
4 |
6 |
0 |
0.025 |
Average: |
427.2 |
-3.5 |
0.330 |
4 |
6 |
0 |
0.025 |
35 |
66 |
|
J |
41 |
10 |
10415 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
13119 |
407.0 |
-3.1 |
0.224 |
5 |
4 |
0 |
0.024 |
67 |
|
X |
41 |
10 |
10418 |
◊ |
Q |
x,y,z |
1_555 |
43 |
11 |
13134 |
403.3 |
-3.2 |
0.222 |
5 |
4 |
0 |
0.024 |
Average: |
405.1 |
-3.1 |
0.223 |
5 |
4 |
0 |
0.024 |
36 |
68 |
|
Z |
33 |
8 |
11847 |
◊ |
S |
x,y,z |
1_555 |
48 |
13 |
11831 |
362.8 |
-0.1 |
0.560 |
3 |
2 |
0 |
0.007 |
69 |
|
L |
32 |
8 |
11892 |
◊ |
E |
x,y,z |
1_555 |
48 |
13 |
11836 |
360.0 |
-0.1 |
0.554 |
3 |
2 |
0 |
0.007 |
Average: |
361.4 |
-0.1 |
0.557 |
3 |
2 |
0 |
0.007 |
37 |
70 |
|
[FGY]K:801 |
27 |
1 |
811 |
f |
K |
x,y,z |
1_555 |
39 |
19 |
10408 |
339.8 |
-5.2 |
0.423 |
4 |
0 |
0 |
0.195 |
71 |
|
[FGY]Y:801 |
26 |
1 |
794 |
f |
Y |
x,y,z |
1_555 |
39 |
18 |
10416 |
335.2 |
-4.6 |
0.421 |
4 |
0 |
0 |
0.195 |
Average: |
337.5 |
-4.9 |
0.422 |
4 |
0 |
0 |
0.195 |
38 |
72 |
|
K |
35 |
13 |
10408 |
◊ |
C |
x,y,z |
1_555 |
40 |
11 |
13119 |
335.8 |
2.6 |
0.820 |
7 |
8 |
0 |
0.008 |
73 |
|
Y |
35 |
13 |
10416 |
◊ |
Q |
x,y,z |
1_555 |
39 |
11 |
13134 |
332.3 |
2.4 |
0.812 |
7 |
9 |
0 |
0.008 |
Average: |
334.1 |
2.5 |
0.816 |
7 |
9 |
0 |
0.008 |
39 |
74 |
|
U |
35 |
12 |
12849 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
31 |
12 |
13551 |
276.0 |
2.9 |
0.877 |
6 |
3 |
0 |
0.000 |
40 |
75 |
|
U |
38 |
11 |
12849 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
30 |
15 |
12832 |
261.1 |
0.6 |
0.663 |
0 |
0 |
0 |
0.000 |
41 |
76 |
|
T |
36 |
12 |
12507 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
33 |
13 |
12513 |
259.0 |
2.2 |
0.828 |
2 |
0 |
0 |
0.000 |
42 |
77 |
|
[FGY]K:801 |
23 |
1 |
811 |
◊ |
L |
x,y,z |
1_555 |
40 |
12 |
11892 |
244.2 |
-3.4 |
0.552 |
2 |
0 |
0 |
0.046 |
78 |
|
[FGY]Y:801 |
22 |
1 |
794 |
◊ |
Z |
x,y,z |
1_555 |
38 |
12 |
11847 |
236.3 |
-4.1 |
0.501 |
1 |
0 |
0 |
0.046 |
Average: |
240.2 |
-3.7 |
0.527 |
2 |
0 |
0 |
0.046 |
43 |
79 |
|
R |
31 |
11 |
12365 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
14 |
5 |
12976 |
224.0 |
-1.0 |
0.326 |
3 |
2 |
0 |
0.000 |
44 |
80 |
|
[MES]K:804 |
12 |
1 |
339 |
f |
K |
x,y,z |
1_555 |
25 |
8 |
10408 |
159.8 |
3.2 |
0.093 |
0 |
0 |
0 |
0.000 |
45 |
81 |
|
[MES]Y:804 |
10 |
1 |
339 |
f |
Y |
x,y,z |
1_555 |
26 |
8 |
10416 |
154.3 |
3.0 |
0.151 |
0 |
0 |
0 |
0.000 |
46 |
82 |
|
F |
16 |
4 |
12513 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13551 |
140.5 |
-2.2 |
0.303 |
1 |
0 |
0 |
0.025 |
83 |
|
T |
15 |
4 |
12507 |
◊ |
O |
x,y,z |
1_555 |
15 |
4 |
13543 |
139.2 |
-2.2 |
0.292 |
1 |
0 |
0 |
0.025 |
Average: |
139.8 |
-2.2 |
0.297 |
1 |
0 |
0 |
0.025 |
47 |
84 |
|
E |
17 |
7 |
11836 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
12976 |
133.8 |
1.0 |
0.676 |
4 |
2 |
0 |
0.015 |
85 |
|
S |
17 |
5 |
11831 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
12944 |
127.4 |
0.9 |
0.686 |
4 |
2 |
0 |
0.015 |
Average: |
130.6 |
0.9 |
0.681 |
4 |
2 |
0 |
0.015 |
48 |
86 |
|
U |
14 |
3 |
12849 |
◊ |
P |
x,y,z |
1_555 |
12 |
2 |
12944 |
128.0 |
-2.7 |
0.131 |
0 |
0 |
0 |
0.026 |
87 |
|
G |
15 |
3 |
12832 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12976 |
126.9 |
-2.7 |
0.146 |
0 |
0 |
0 |
0.026 |
Average: |
127.5 |
-2.7 |
0.139 |
0 |
0 |
0 |
0.026 |
49 |
88 |
|
F |
15 |
5 |
12513 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12976 |
127.6 |
-0.2 |
0.608 |
1 |
0 |
0 |
0.008 |
89 |
|
T |
16 |
5 |
12507 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12944 |
126.2 |
-0.2 |
0.603 |
1 |
0 |
0 |
0.008 |
Average: |
126.9 |
-0.2 |
0.606 |
1 |
0 |
0 |
0.008 |
50 |
90 |
|
R |
16 |
4 |
12365 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12944 |
122.7 |
0.4 |
0.645 |
0 |
0 |
0 |
0.000 |
91 |
|
D |
16 |
4 |
12378 |
◊ |
B |
x,y,z |
1_555 |
11 |
2 |
12976 |
114.1 |
0.3 |
0.642 |
0 |
1 |
0 |
0.000 |
Average: |
118.4 |
0.3 |
0.643 |
0 |
1 |
0 |
0.000 |
51 |
92 |
|
T |
15 |
5 |
12507 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
5 |
12832 |
118.3 |
-0.5 |
0.531 |
1 |
0 |
0 |
0.000 |
52 |
93 |
|
Q |
15 |
4 |
13134 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13543 |
106.0 |
-0.9 |
0.438 |
2 |
1 |
0 |
0.030 |
94 |
|
C |
15 |
4 |
13119 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
13551 |
100.8 |
-0.9 |
0.438 |
2 |
1 |
0 |
0.030 |
Average: |
103.4 |
-0.9 |
0.438 |
2 |
1 |
0 |
0.030 |
53 |
95 |
|
K |
12 |
3 |
10408 |
◊ |
V |
x,y,z |
1_555 |
8 |
2 |
13177 |
96.1 |
-1.6 |
0.288 |
0 |
0 |
0 |
0.009 |
96 |
|
Y |
12 |
3 |
10416 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
13176 |
95.3 |
-1.5 |
0.299 |
0 |
0 |
0 |
0.009 |
Average: |
95.7 |
-1.6 |
0.293 |
0 |
0 |
0 |
0.009 |
54 |
97 |
|
[SO4]b:201 |
5 |
1 |
186 |
f |
b |
x,y,z |
1_555 |
16 |
6 |
9643 |
95.7 |
-14.2 |
0.705 |
3 |
0 |
0 |
0.455 |
55 |
98 |
|
[SO4]N:202 |
5 |
1 |
186 |
f |
N |
x,y,z |
1_555 |
16 |
6 |
9639 |
93.2 |
-13.9 |
0.701 |
3 |
0 |
0 |
0.349 |
56 |
99 |
|
E |
10 |
3 |
11836 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
13551 |
74.1 |
-0.4 |
0.415 |
0 |
0 |
0 |
0.005 |
100 |
|
S |
10 |
3 |
11831 |
◊ |
O |
x,y,z |
1_555 |
6 |
2 |
13543 |
73.2 |
-0.5 |
0.408 |
0 |
0 |
0 |
0.005 |
Average: |
73.7 |
-0.4 |
0.412 |
0 |
0 |
0 |
0.005 |
57 |
101 |
|
T |
7 |
3 |
12507 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
3 |
11836 |
72.2 |
-0.7 |
0.435 |
2 |
0 |
0 |
0.000 |
58 |
102 |
|
a |
7 |
3 |
12660 |
◊ |
G |
x,y,z |
1_555 |
7 |
3 |
12832 |
71.4 |
1.1 |
0.742 |
1 |
0 |
0 |
0.000 |
103 |
|
M |
7 |
3 |
12659 |
◊ |
U |
x,y,z |
1_555 |
7 |
3 |
12849 |
69.9 |
1.0 |
0.728 |
1 |
0 |
0 |
0.000 |
Average: |
70.7 |
1.1 |
0.735 |
1 |
0 |
0 |
0.000 |
59 |
104 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12832 |
57.4 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.140 |
105 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
6 |
2 |
12849 |
56.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.140 |
Average: |
56.8 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.140 |
60 |
106 |
|
[MG]X:201 |
1 |
1 |
98 |
f |
X |
x,y,z |
1_555 |
14 |
5 |
10418 |
57.3 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.100 |
61 |
107 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
17 |
9 |
10122 |
55.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.221 |
62 |
108 |
|
U |
5 |
2 |
12849 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
4 |
12513 |
52.2 |
0.1 |
0.613 |
0 |
0 |
0 |
0.000 |
63 |
109 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
6 |
5 |
12832 |
51.4 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.161 |
64 |
110 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
9 |
6 |
11847 |
50.2 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.330 |
65 |
111 |
|
[MES]K:804 |
5 |
1 |
339 |
f |
[FGY]K:801 |
x,y,z |
1_555 |
5 |
1 |
811 |
49.8 |
0.5 |
0.146 |
0 |
0 |
0 |
0.000 |
66 |
112 |
|
[MG]N:201 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9639 |
49.4 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.167 |
67 |
113 |
|
[MES]Y:804 |
4 |
1 |
339 |
f |
[FGY]Y:801 |
x,y,z |
1_555 |
4 |
1 |
794 |
46.6 |
0.4 |
0.189 |
0 |
0 |
0 |
0.000 |
68 |
114 |
|
[MG]K:802 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10408 |
41.3 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.180 |
115 |
|
[MG]Y:802 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
8 |
6 |
10416 |
40.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.180 |
Average: |
41.1 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.180 |
69 |
116 |
|
[MG]V:301 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
9 |
6 |
13177 |
40.9 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.254 |
70 |
117 |
|
[MG]Y:803 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
12 |
4 |
10416 |
38.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.118 |
71 |
118 |
|
[MG]K:803 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
10 |
5 |
10408 |
38.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.145 |
72 |
119 |
|
R |
5 |
1 |
12365 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13543 |
37.1 |
0.9 |
0.790 |
2 |
0 |
0 |
0.001 |
120 |
|
D |
4 |
1 |
12378 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
13551 |
33.3 |
0.8 |
0.808 |
2 |
0 |
0 |
0.001 |
Average: |
35.2 |
0.9 |
0.799 |
2 |
0 |
0 |
0.001 |
73 |
121 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13176 |
34.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.028 |
122 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13177 |
33.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.028 |
Average: |
34.1 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.028 |
74 |
123 |
|
[MG]V:301 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
11892 |
31.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.132 |
75 |
124 |
|
[MG]K:802 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
6 |
3 |
10149 |
29.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.088 |
125 |
|
[MG]Y:802 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
10122 |
27.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.088 |
Average: |
28.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.088 |
76 |
126 |
|
[MES]Y:804 |
5 |
1 |
339 |
f |
[MG]Y:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.050 |
77 |
127 |
|
[FGY]K:801 |
4 |
1 |
811 |
f |
[MG]K:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.087 |
78 |
128 |
|
[MG]N:201 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12660 |
22.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.060 |
79 |
129 |
|
[MES]K:804 |
5 |
1 |
339 |
f |
[MG]K:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.038 |
80 |
130 |
|
[MG]X:201 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
3 |
2 |
10149 |
20.1 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.014 |
81 |
131 |
|
V |
2 |
1 |
13177 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
12944 |
16.4 |
-0.2 |
0.406 |
0 |
0 |
0 |
0.000 |
132 |
|
H |
2 |
1 |
13176 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
12976 |
10.9 |
-0.1 |
0.474 |
0 |
0 |
0 |
0.000 |
Average: |
13.6 |
-0.2 |
0.440 |
0 |
0 |
0 |
0.001 |
82 |
133 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
3 |
2 |
10416 |
16.2 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.034 |
83 |
134 |
|
[FGY]Y:801 |
1 |
1 |
794 |
f |
[MG]Y:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.039 |
84 |
135 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13176 |
14.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.039 |
85 |
136 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
4 |
2 |
13543 |
10.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.010 |
137 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13551 |
8.6 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.010 |
Average: |
9.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.010 |
86 |
138 |
|
[MES]K:804 |
1 |
1 |
339 |
◊ |
W |
x,y,z |
1_555 |
1 |
1 |
10149 |
5.1 |
0.1 |
0.289 |
0 |
0 |
0 |
0.000 |
87 |
139 |
|
S |
1 |
1 |
11831 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
13119 |
1.0 |
0.0 |
0.691 |
0 |
0 |
0 |
0.000 |
88 |
140 |
|
[MES]Y:804 |
1 |
1 |
339 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
10122 |
0.2 |
0.0 |
0.326 |
0 |
0 |
0 |
0.000 |
|