| ## |
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 |
|
H |
200 |
51 |
11115 |
◊ |
C |
x,y,z |
1_555 |
197 |
51 |
11118 |
1984.4 |
-32.5 |
0.020 |
12 |
6 |
0 |
0.325 |
2 |
|
J |
204 |
51 |
11125 |
◊ |
A |
x,y,z |
1_555 |
200 |
51 |
11132 |
1981.3 |
-32.3 |
0.021 |
12 |
6 |
0 |
0.325 |
3 |
|
I |
198 |
51 |
11115 |
◊ |
B |
x,y,z |
1_555 |
199 |
51 |
11113 |
1978.2 |
-32.3 |
0.019 |
12 |
6 |
0 |
0.325 |
4 |
|
F |
201 |
51 |
11116 |
◊ |
E |
x,y,z |
1_555 |
196 |
51 |
11116 |
1975.1 |
-31.2 |
0.027 |
12 |
6 |
0 |
0.325 |
5 |
|
G |
194 |
51 |
11109 |
◊ |
D |
x,y,z |
1_555 |
198 |
51 |
11109 |
1973.7 |
-32.1 |
0.019 |
12 |
6 |
0 |
0.325 |
| Average: |
1978.5 |
-32.1 |
0.021 |
12 |
6 |
0 |
0.325 |
| 2 |
6 |
|
J |
128 |
35 |
11125 |
◊ |
I |
x,y,z |
1_555 |
134 |
37 |
11115 |
1244.9 |
-5.0 |
0.699 |
17 |
6 |
0 |
0.247 |
7 |
|
G |
126 |
36 |
11109 |
◊ |
F |
x,y,z |
1_555 |
132 |
37 |
11116 |
1233.2 |
-4.9 |
0.705 |
16 |
7 |
0 |
0.247 |
8 |
|
D |
129 |
35 |
11109 |
◊ |
C |
x,y,z |
1_555 |
138 |
38 |
11118 |
1232.8 |
-4.7 |
0.717 |
17 |
6 |
0 |
0.247 |
9 |
|
B |
130 |
35 |
11113 |
◊ |
A |
x,y,z |
1_555 |
135 |
39 |
11132 |
1232.2 |
-4.8 |
0.713 |
18 |
6 |
0 |
0.247 |
10 |
|
E |
129 |
35 |
11116 |
◊ |
D |
x,y,z |
1_555 |
131 |
37 |
11109 |
1231.7 |
-5.0 |
0.700 |
17 |
6 |
0 |
0.247 |
11 |
|
I |
129 |
35 |
11115 |
◊ |
H |
x,y,z |
1_555 |
132 |
36 |
11115 |
1231.0 |
-5.0 |
0.702 |
17 |
7 |
0 |
0.247 |
12 |
|
J |
133 |
37 |
11125 |
◊ |
F |
x,y,z |
1_555 |
126 |
35 |
11116 |
1230.1 |
-4.7 |
0.709 |
15 |
7 |
0 |
0.247 |
13 |
|
H |
125 |
35 |
11115 |
◊ |
G |
x,y,z |
1_555 |
131 |
37 |
11109 |
1228.0 |
-4.7 |
0.715 |
15 |
7 |
0 |
0.247 |
14 |
|
E |
134 |
38 |
11116 |
◊ |
A |
x,y,z |
1_555 |
127 |
35 |
11132 |
1226.7 |
-4.8 |
0.709 |
17 |
7 |
0 |
0.247 |
15 |
|
C |
127 |
34 |
11118 |
◊ |
B |
x,y,z |
1_555 |
130 |
36 |
11113 |
1220.6 |
-4.4 |
0.722 |
16 |
6 |
0 |
0.247 |
| Average: |
1231.1 |
-4.8 |
0.709 |
17 |
7 |
0 |
0.247 |
| 3 |
16 |
|
R |
117 |
32 |
5657 |
◊ |
Q |
x,y,z |
1_555 |
95 |
26 |
5660 |
1058.9 |
-12.2 |
0.193 |
15 |
8 |
0 |
0.615 |
17 |
|
N |
114 |
31 |
5658 |
◊ |
M |
x,y,z |
1_555 |
96 |
26 |
5650 |
1051.9 |
-12.1 |
0.187 |
15 |
8 |
0 |
0.615 |
18 |
|
O |
101 |
26 |
5659 |
◊ |
K |
x,y,z |
1_555 |
112 |
31 |
5651 |
1051.1 |
-12.2 |
0.180 |
14 |
7 |
0 |
0.615 |
19 |
|
T |
114 |
32 |
5653 |
◊ |
S |
x,y,z |
1_555 |
95 |
26 |
5648 |
1049.8 |
-11.4 |
0.195 |
15 |
8 |
0 |
0.615 |
20 |
|
Q |
112 |
32 |
5660 |
◊ |
P |
x,y,z |
1_555 |
95 |
26 |
5659 |
1049.0 |
-11.3 |
0.193 |
14 |
7 |
0 |
0.615 |
21 |
|
T |
95 |
26 |
5653 |
◊ |
P |
x,y,z |
1_555 |
112 |
32 |
5659 |
1045.1 |
-11.1 |
0.198 |
15 |
8 |
0 |
0.615 |
22 |
|
L |
113 |
32 |
5654 |
◊ |
K |
x,y,z |
1_555 |
96 |
26 |
5651 |
1044.3 |
-12.0 |
0.187 |
15 |
8 |
0 |
0.615 |
23 |
|
O |
116 |
31 |
5659 |
◊ |
N |
x,y,z |
1_555 |
99 |
26 |
5658 |
1043.7 |
-12.1 |
0.193 |
13 |
7 |
0 |
0.615 |
24 |
|
M |
114 |
32 |
5650 |
◊ |
L |
x,y,z |
1_555 |
100 |
26 |
5654 |
1041.7 |
-12.2 |
0.185 |
13 |
7 |
0 |
0.615 |
25 |
|
S |
113 |
32 |
5648 |
◊ |
R |
x,y,z |
1_555 |
96 |
26 |
5657 |
1041.1 |
-12.0 |
0.183 |
13 |
8 |
0 |
0.615 |
| Average: |
1047.7 |
-11.9 |
0.189 |
14 |
8 |
0 |
0.615 |
| 4 |
26 |
|
G |
57 |
16 |
11109 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
47 |
13 |
11116 |
456.8 |
-5.0 |
0.392 |
3 |
0 |
0 |
0.000 |
| 5 |
27 |
|
C |
31 |
7 |
11118 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
37 |
11 |
11113 |
292.8 |
-3.9 |
0.319 |
0 |
0 |
0 |
0.000 |
| 6 |
28 |
|
Q |
21 |
9 |
5660 |
◊ |
F |
x,y,z |
1_555 |
38 |
17 |
11116 |
291.9 |
-1.6 |
0.561 |
0 |
0 |
0 |
0.018 |
29 |
|
R |
21 |
9 |
5657 |
◊ |
G |
x,y,z |
1_555 |
37 |
16 |
11109 |
288.1 |
-1.4 |
0.572 |
0 |
0 |
0 |
0.018 |
30 |
|
P |
21 |
9 |
5659 |
◊ |
J |
x,y,z |
1_555 |
39 |
16 |
11125 |
286.7 |
-1.5 |
0.565 |
0 |
0 |
0 |
0.018 |
31 |
|
K |
21 |
9 |
5651 |
◊ |
E |
x,y,z |
1_555 |
37 |
16 |
11116 |
284.0 |
-1.5 |
0.562 |
0 |
0 |
0 |
0.018 |
32 |
|
M |
22 |
9 |
5650 |
◊ |
B |
x,y,z |
1_555 |
40 |
17 |
11113 |
283.0 |
-1.6 |
0.566 |
0 |
0 |
0 |
0.018 |
33 |
|
S |
21 |
9 |
5648 |
◊ |
H |
x,y,z |
1_555 |
37 |
16 |
11115 |
282.8 |
-1.6 |
0.552 |
0 |
0 |
0 |
0.018 |
34 |
|
L |
22 |
9 |
5654 |
◊ |
A |
x,y,z |
1_555 |
39 |
16 |
11132 |
282.1 |
-1.6 |
0.559 |
0 |
0 |
0 |
0.018 |
35 |
|
N |
22 |
9 |
5658 |
◊ |
C |
x,y,z |
1_555 |
38 |
16 |
11118 |
280.9 |
-1.6 |
0.561 |
0 |
0 |
0 |
0.018 |
36 |
|
O |
21 |
9 |
5659 |
◊ |
D |
x,y,z |
1_555 |
37 |
17 |
11109 |
280.2 |
-1.6 |
0.555 |
0 |
0 |
0 |
0.018 |
37 |
|
T |
21 |
9 |
5653 |
◊ |
I |
x,y,z |
1_555 |
40 |
17 |
11115 |
279.6 |
-1.7 |
0.554 |
0 |
0 |
0 |
0.018 |
| Average: |
283.9 |
-1.6 |
0.561 |
0 |
0 |
0 |
0.018 |
| 7 |
38 |
|
N |
22 |
12 |
5658 |
◊ |
L |
-x,y-1/2,-z+1 |
2_546 |
25 |
11 |
5654 |
217.8 |
1.3 |
0.794 |
3 |
0 |
0 |
0.000 |
| 8 |
39 |
|
M |
16 |
5 |
5650 |
◊ |
C |
x,y,z |
1_555 |
18 |
6 |
11118 |
178.6 |
-1.6 |
0.431 |
1 |
1 |
0 |
0.028 |
40 |
|
L |
16 |
5 |
5654 |
◊ |
B |
x,y,z |
1_555 |
18 |
7 |
11113 |
178.1 |
-1.6 |
0.431 |
1 |
1 |
0 |
0.028 |
41 |
|
P |
16 |
5 |
5659 |
◊ |
F |
x,y,z |
1_555 |
18 |
7 |
11116 |
177.8 |
-1.8 |
0.411 |
1 |
1 |
0 |
0.028 |
42 |
|
R |
16 |
5 |
5657 |
◊ |
H |
x,y,z |
1_555 |
17 |
6 |
11115 |
177.6 |
-1.8 |
0.407 |
1 |
1 |
0 |
0.028 |
43 |
|
O |
16 |
5 |
5659 |
◊ |
E |
x,y,z |
1_555 |
17 |
6 |
11116 |
177.2 |
-1.7 |
0.415 |
0 |
1 |
0 |
0.028 |
44 |
|
T |
16 |
5 |
5653 |
◊ |
J |
x,y,z |
1_555 |
18 |
7 |
11125 |
177.2 |
-1.8 |
0.406 |
1 |
1 |
0 |
0.028 |
45 |
|
Q |
16 |
5 |
5660 |
◊ |
G |
x,y,z |
1_555 |
17 |
6 |
11109 |
177.1 |
-1.7 |
0.420 |
1 |
1 |
0 |
0.028 |
46 |
|
N |
16 |
5 |
5658 |
◊ |
D |
x,y,z |
1_555 |
18 |
7 |
11109 |
177.0 |
-1.7 |
0.415 |
1 |
1 |
0 |
0.028 |
47 |
|
S |
16 |
5 |
5648 |
◊ |
I |
x,y,z |
1_555 |
18 |
6 |
11115 |
175.7 |
-1.9 |
0.389 |
1 |
1 |
0 |
0.028 |
48 |
|
K |
16 |
5 |
5651 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
11132 |
175.2 |
-1.8 |
0.417 |
1 |
1 |
0 |
0.028 |
| Average: |
177.2 |
-1.7 |
0.414 |
1 |
1 |
0 |
0.028 |
| 9 |
49 |
|
S |
15 |
7 |
5648 |
◊ |
Q |
-x+1,y-1/2,-z |
2_645 |
16 |
7 |
5660 |
176.9 |
1.6 |
0.827 |
0 |
2 |
0 |
0.000 |
| 10 |
50 |
|
[HBI]H:1007 |
16 |
1 |
408 |
◊ |
I |
x,y,z |
1_555 |
27 |
10 |
11115 |
173.7 |
1.7 |
0.447 |
3 |
0 |
0 |
0.000 |
51 |
|
[HBI]F:1009 |
16 |
1 |
408 |
◊ |
F |
x,y,z |
1_555 |
27 |
10 |
11116 |
172.2 |
1.8 |
0.460 |
3 |
0 |
0 |
0.000 |
52 |
|
[HBI]G:1006 |
16 |
1 |
409 |
◊ |
H |
x,y,z |
1_555 |
27 |
10 |
11115 |
172.0 |
1.7 |
0.453 |
3 |
0 |
0 |
0.000 |
53 |
|
[HBI]A:1003 |
15 |
1 |
410 |
◊ |
A |
x,y,z |
1_555 |
28 |
10 |
11132 |
171.7 |
1.8 |
0.476 |
3 |
0 |
0 |
0.000 |
54 |
|
[HBI]I:1008 |
15 |
1 |
411 |
◊ |
J |
x,y,z |
1_555 |
26 |
10 |
11125 |
171.5 |
1.7 |
0.469 |
3 |
0 |
0 |
0.000 |
55 |
|
[HBI]B:1005 |
16 |
1 |
407 |
◊ |
C |
x,y,z |
1_555 |
28 |
10 |
11118 |
171.1 |
1.7 |
0.450 |
3 |
0 |
0 |
0.000 |
56 |
|
[HBI]D:1002 |
15 |
1 |
411 |
◊ |
E |
x,y,z |
1_555 |
28 |
10 |
11116 |
170.6 |
1.8 |
0.467 |
3 |
0 |
0 |
0.000 |
57 |
|
[HBI]F:1010 |
15 |
1 |
409 |
◊ |
G |
x,y,z |
1_555 |
27 |
10 |
11109 |
170.1 |
1.8 |
0.474 |
3 |
0 |
0 |
0.000 |
58 |
|
[HBI]C:1001 |
15 |
1 |
407 |
◊ |
D |
x,y,z |
1_555 |
28 |
10 |
11109 |
169.7 |
1.7 |
0.468 |
3 |
0 |
0 |
0.000 |
59 |
|
[HBI]A:1004 |
15 |
1 |
408 |
◊ |
B |
x,y,z |
1_555 |
28 |
10 |
11113 |
169.3 |
1.7 |
0.469 |
3 |
0 |
0 |
0.000 |
| Average: |
171.2 |
1.7 |
0.463 |
3 |
0 |
0 |
0.000 |
| 11 |
60 |
|
[HBI]F:1010 |
14 |
1 |
409 |
◊ |
F |
x,y,z |
1_555 |
17 |
6 |
11116 |
131.5 |
2.7 |
0.499 |
2 |
0 |
0 |
0.000 |
61 |
|
[HBI]D:1002 |
14 |
1 |
411 |
◊ |
D |
x,y,z |
1_555 |
17 |
6 |
11109 |
130.7 |
2.8 |
0.500 |
3 |
0 |
0 |
0.000 |
62 |
|
[HBI]I:1008 |
14 |
1 |
411 |
◊ |
I |
x,y,z |
1_555 |
16 |
5 |
11115 |
130.5 |
2.9 |
0.521 |
4 |
0 |
0 |
0.000 |
63 |
|
[HBI]A:1003 |
14 |
1 |
410 |
◊ |
E |
x,y,z |
1_555 |
17 |
6 |
11116 |
130.3 |
2.8 |
0.516 |
3 |
0 |
0 |
0.000 |
64 |
|
[HBI]H:1007 |
13 |
1 |
408 |
◊ |
H |
x,y,z |
1_555 |
17 |
5 |
11115 |
129.9 |
2.9 |
0.549 |
2 |
0 |
0 |
0.000 |
65 |
|
[HBI]A:1004 |
14 |
1 |
408 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
11132 |
129.5 |
2.9 |
0.534 |
2 |
0 |
0 |
0.000 |
66 |
|
[HBI]F:1009 |
14 |
1 |
408 |
◊ |
J |
x,y,z |
1_555 |
17 |
5 |
11125 |
129.2 |
2.7 |
0.503 |
2 |
0 |
0 |
0.000 |
67 |
|
[HBI]G:1006 |
14 |
1 |
409 |
◊ |
G |
x,y,z |
1_555 |
17 |
5 |
11109 |
129.0 |
2.8 |
0.522 |
2 |
0 |
0 |
0.000 |
68 |
|
[HBI]C:1001 |
14 |
1 |
407 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
11118 |
128.1 |
2.8 |
0.517 |
4 |
0 |
0 |
0.000 |
69 |
|
[HBI]B:1005 |
14 |
1 |
407 |
◊ |
B |
x,y,z |
1_555 |
15 |
5 |
11113 |
127.5 |
2.8 |
0.534 |
2 |
0 |
0 |
0.000 |
| Average: |
129.6 |
2.8 |
0.519 |
3 |
0 |
0 |
0.000 |
| 12 |
70 |
|
K |
20 |
9 |
5651 |
◊ |
T |
x-1,y,z |
1_455 |
17 |
6 |
5653 |
128.9 |
1.1 |
0.769 |
1 |
0 |
0 |
0.000 |
| 13 |
71 |
|
N |
19 |
4 |
5658 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
13 |
3 |
11113 |
120.3 |
-1.0 |
0.476 |
2 |
3 |
0 |
0.000 |
72 |
|
D |
12 |
3 |
11109 |
◊ |
L |
-x,y-1/2,-z+1 |
2_546 |
11 |
4 |
5654 |
103.2 |
-1.3 |
0.428 |
0 |
4 |
0 |
0.000 |
| Average: |
111.8 |
-1.1 |
0.452 |
1 |
4 |
0 |
0.000 |
| 14 |
73 |
|
[3PO]E:2004 |
10 |
1 |
343 |
f |
E |
x,y,z |
1_555 |
11 |
6 |
11116 |
113.6 |
-0.3 |
0.892 |
6 |
0 |
0 |
0.023 |
| 15 |
74 |
|
F |
12 |
4 |
11116 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
11109 |
112.7 |
-2.1 |
0.241 |
2 |
0 |
0 |
0.019 |
75 |
|
J |
12 |
4 |
11125 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
11116 |
110.9 |
-2.1 |
0.249 |
2 |
0 |
0 |
0.019 |
76 |
|
I |
13 |
4 |
11115 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
11132 |
108.5 |
-2.1 |
0.276 |
2 |
0 |
0 |
0.019 |
77 |
|
G |
12 |
4 |
11109 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
11118 |
107.7 |
-2.1 |
0.255 |
2 |
0 |
0 |
0.019 |
78 |
|
H |
12 |
4 |
11115 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
11113 |
104.3 |
-2.2 |
0.253 |
2 |
0 |
0 |
0.019 |
| Average: |
108.8 |
-2.1 |
0.255 |
2 |
0 |
0 |
0.019 |
| 16 |
79 |
|
[3PO]G:2006 |
10 |
1 |
346 |
◊ |
G |
x,y,z |
1_555 |
10 |
4 |
11109 |
103.6 |
0.6 |
0.935 |
7 |
0 |
0 |
0.006 |
80 |
|
[3PO]A:2005 |
8 |
1 |
343 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
11132 |
99.1 |
0.7 |
0.926 |
6 |
0 |
0 |
0.006 |
| Average: |
101.3 |
0.7 |
0.931 |
7 |
0 |
0 |
0.006 |
| 17 |
81 |
|
[3PO]H:2007 |
10 |
1 |
347 |
◊ |
H |
x,y,z |
1_555 |
10 |
5 |
11115 |
102.8 |
0.0 |
0.908 |
8 |
0 |
0 |
0.005 |
| 18 |
82 |
|
R |
16 |
4 |
5657 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
12 |
3 |
11116 |
101.2 |
-0.7 |
0.498 |
1 |
2 |
0 |
0.000 |
83 |
|
H |
12 |
3 |
11115 |
◊ |
P |
-x+1,y-1/2,-z |
2_645 |
14 |
4 |
5659 |
97.3 |
-0.7 |
0.495 |
2 |
2 |
0 |
0.000 |
| Average: |
99.2 |
-0.7 |
0.497 |
2 |
2 |
0 |
0.000 |
| 19 |
84 |
|
[3PO]J:2009 |
10 |
1 |
346 |
◊ |
J |
x,y,z |
1_555 |
9 |
4 |
11125 |
99.7 |
1.1 |
0.943 |
6 |
0 |
0 |
0.002 |
| 20 |
85 |
|
[3PO]C:2002 |
7 |
1 |
349 |
◊ |
B |
x,y,z |
1_555 |
13 |
7 |
11113 |
97.9 |
-0.8 |
0.797 |
4 |
0 |
0 |
0.028 |
86 |
|
[3PO]I:2008 |
7 |
1 |
346 |
◊ |
H |
x,y,z |
1_555 |
13 |
7 |
11115 |
96.1 |
-0.7 |
0.812 |
2 |
0 |
0 |
0.028 |
87 |
|
[3PO]D:2003 |
7 |
1 |
344 |
◊ |
C |
x,y,z |
1_555 |
13 |
7 |
11118 |
86.4 |
-0.6 |
0.821 |
3 |
0 |
0 |
0.028 |
| Average: |
93.5 |
-0.7 |
0.810 |
3 |
0 |
0 |
0.028 |
| 21 |
88 |
|
G |
10 |
3 |
11109 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
9 |
4 |
11116 |
96.9 |
1.6 |
0.865 |
1 |
0 |
0 |
0.000 |
| 22 |
89 |
|
[3PO]B:2001 |
10 |
1 |
345 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
11113 |
96.8 |
1.6 |
0.953 |
8 |
0 |
0 |
0.005 |
90 |
|
[3PO]F:2010 |
10 |
1 |
346 |
◊ |
F |
x,y,z |
1_555 |
8 |
4 |
11116 |
94.8 |
1.4 |
0.945 |
8 |
0 |
0 |
0.005 |
| Average: |
95.8 |
1.5 |
0.949 |
8 |
0 |
0 |
0.005 |
| 23 |
91 |
|
[3PO]H:2007 |
8 |
1 |
347 |
◊ |
G |
x,y,z |
1_555 |
12 |
7 |
11109 |
95.7 |
-0.6 |
0.825 |
2 |
0 |
0 |
0.012 |
| 24 |
92 |
|
[3PO]D:2003 |
10 |
1 |
344 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
11109 |
94.9 |
1.4 |
0.948 |
7 |
0 |
0 |
0.002 |
| 25 |
93 |
|
[3PO]A:2005 |
8 |
1 |
343 |
◊ |
E |
x,y,z |
1_555 |
14 |
7 |
11116 |
94.6 |
-1.1 |
0.807 |
3 |
0 |
0 |
0.037 |
94 |
|
[3PO]G:2006 |
8 |
1 |
346 |
◊ |
F |
x,y,z |
1_555 |
12 |
7 |
11116 |
92.4 |
-0.5 |
0.842 |
4 |
0 |
0 |
0.037 |
| Average: |
93.5 |
-0.8 |
0.825 |
4 |
0 |
0 |
0.037 |
| 26 |
95 |
|
[3PO]C:2002 |
9 |
1 |
349 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
11118 |
93.5 |
1.1 |
0.937 |
6 |
0 |
0 |
0.004 |
96 |
|
[3PO]I:2008 |
10 |
1 |
346 |
◊ |
I |
x,y,z |
1_555 |
9 |
4 |
11115 |
90.9 |
0.9 |
0.926 |
6 |
0 |
0 |
0.004 |
| Average: |
92.2 |
1.0 |
0.931 |
6 |
0 |
0 |
0.004 |
| 27 |
97 |
|
[3PO]E:2004 |
9 |
1 |
343 |
◊ |
D |
x,y,z |
1_555 |
13 |
7 |
11109 |
92.8 |
-0.2 |
0.845 |
3 |
0 |
0 |
0.006 |
| 28 |
98 |
|
[3PO]J:2009 |
8 |
1 |
346 |
◊ |
I |
x,y,z |
1_555 |
11 |
7 |
11115 |
92.5 |
-0.7 |
0.836 |
4 |
0 |
0 |
0.020 |
| 29 |
99 |
|
[3PO]F:2010 |
8 |
1 |
346 |
◊ |
J |
x,y,z |
1_555 |
12 |
7 |
11125 |
90.4 |
-0.6 |
0.830 |
2 |
0 |
0 |
0.022 |
100 |
|
[3PO]B:2001 |
7 |
1 |
345 |
◊ |
A |
x,y,z |
1_555 |
10 |
6 |
11132 |
83.4 |
-0.3 |
0.833 |
2 |
0 |
0 |
0.022 |
| Average: |
86.9 |
-0.5 |
0.831 |
2 |
0 |
0 |
0.022 |
| 30 |
101 |
|
D |
11 |
3 |
11109 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
8 |
3 |
11116 |
80.6 |
0.5 |
0.725 |
1 |
0 |
0 |
0.000 |
| 31 |
102 |
|
[3PO]J:2009 |
7 |
1 |
346 |
f |
B |
x,y,z |
1_555 |
7 |
2 |
11113 |
77.7 |
-3.5 |
0.615 |
1 |
0 |
0 |
0.065 |
103 |
|
[3PO]F:2010 |
7 |
1 |
346 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
11132 |
74.2 |
-3.1 |
0.663 |
2 |
0 |
0 |
0.065 |
104 |
|
[3PO]B:2001 |
7 |
1 |
345 |
f |
J |
x,y,z |
1_555 |
7 |
2 |
11125 |
70.5 |
-3.5 |
0.550 |
1 |
0 |
0 |
0.065 |
| Average: |
74.1 |
-3.4 |
0.609 |
1 |
0 |
0 |
0.065 |
| 32 |
105 |
|
[3PO]I:2008 |
7 |
1 |
346 |
f |
C |
x,y,z |
1_555 |
7 |
2 |
11118 |
74.3 |
-3.3 |
0.631 |
2 |
0 |
0 |
0.069 |
106 |
|
[3PO]D:2003 |
7 |
1 |
344 |
f |
H |
x,y,z |
1_555 |
8 |
2 |
11115 |
71.4 |
-3.5 |
0.601 |
2 |
0 |
0 |
0.069 |
107 |
|
[3PO]C:2002 |
7 |
1 |
349 |
f |
I |
x,y,z |
1_555 |
6 |
2 |
11115 |
65.9 |
-3.3 |
0.577 |
1 |
0 |
0 |
0.069 |
| Average: |
70.5 |
-3.4 |
0.603 |
2 |
0 |
0 |
0.069 |
| 33 |
108 |
|
[NA]M:1012 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
13 |
7 |
5650 |
71.6 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.368 |
109 |
|
[NA]S:1020 |
1 |
1 |
125 |
f |
S |
x,y,z |
1_555 |
12 |
6 |
5648 |
70.6 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.368 |
110 |
|
[NA]P:1017 |
1 |
1 |
125 |
f |
P |
x,y,z |
1_555 |
12 |
6 |
5659 |
70.6 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.368 |
111 |
|
[NA]R:1019 |
1 |
1 |
125 |
f |
R |
x,y,z |
1_555 |
14 |
7 |
5657 |
70.5 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.368 |
112 |
|
[NA]Q:1018 |
1 |
1 |
125 |
f |
Q |
x,y,z |
1_555 |
12 |
6 |
5660 |
69.4 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.368 |
113 |
|
[NA]L:1011 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
12 |
6 |
5654 |
69.3 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.368 |
114 |
|
[NA]T:1016 |
1 |
1 |
125 |
f |
T |
x,y,z |
1_555 |
13 |
6 |
5653 |
69.1 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.368 |
115 |
|
[NA]O:1014 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
12 |
6 |
5659 |
69.0 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.368 |
116 |
|
[NA]K:1015 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
13 |
6 |
5651 |
69.0 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.368 |
117 |
|
[NA]N:1013 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
12 |
6 |
5658 |
68.5 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.368 |
| Average: |
69.8 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.368 |
| 34 |
118 |
|
[3PO]A:2005 |
8 |
1 |
343 |
f |
F |
x,y,z |
1_555 |
6 |
2 |
11116 |
70.2 |
-2.7 |
0.737 |
3 |
0 |
0 |
0.064 |
119 |
|
[3PO]G:2006 |
6 |
1 |
346 |
f |
E |
x,y,z |
1_555 |
6 |
2 |
11116 |
66.9 |
-3.3 |
0.602 |
2 |
0 |
0 |
0.064 |
| Average: |
68.5 |
-3.0 |
0.670 |
3 |
0 |
0 |
0.064 |
| 35 |
120 |
|
[3PO]H:2007 |
5 |
1 |
347 |
f |
D |
x,y,z |
1_555 |
5 |
2 |
11109 |
64.8 |
-3.4 |
0.482 |
1 |
0 |
0 |
0.032 |
| 36 |
121 |
|
[HBI]C:1001 |
5 |
1 |
407 |
f |
N |
x,y,z |
1_555 |
6 |
2 |
5658 |
62.7 |
-0.6 |
0.231 |
0 |
0 |
0 |
0.019 |
122 |
|
[HBI]B:1005 |
5 |
1 |
407 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
5650 |
62.3 |
-0.6 |
0.239 |
0 |
0 |
0 |
0.019 |
123 |
|
[HBI]D:1002 |
4 |
1 |
411 |
f |
O |
x,y,z |
1_555 |
5 |
2 |
5659 |
61.6 |
-0.6 |
0.227 |
0 |
0 |
0 |
0.019 |
124 |
|
[HBI]A:1004 |
5 |
1 |
408 |
f |
L |
x,y,z |
1_555 |
5 |
2 |
5654 |
61.4 |
-0.6 |
0.233 |
0 |
0 |
0 |
0.019 |
125 |
|
[HBI]G:1006 |
5 |
1 |
409 |
f |
R |
x,y,z |
1_555 |
5 |
2 |
5657 |
61.2 |
-0.6 |
0.222 |
0 |
0 |
0 |
0.019 |
126 |
|
[HBI]F:1010 |
5 |
1 |
409 |
f |
Q |
x,y,z |
1_555 |
5 |
2 |
5660 |
60.5 |
-0.6 |
0.224 |
0 |
0 |
0 |
0.019 |
127 |
|
[HBI]A:1003 |
4 |
1 |
410 |
f |
K |
x,y,z |
1_555 |
5 |
2 |
5651 |
60.4 |
-0.6 |
0.249 |
0 |
0 |
0 |
0.019 |
128 |
|
[HBI]H:1007 |
5 |
1 |
408 |
f |
S |
x,y,z |
1_555 |
5 |
2 |
5648 |
59.8 |
-0.6 |
0.234 |
0 |
0 |
0 |
0.019 |
129 |
|
[HBI]I:1008 |
5 |
1 |
411 |
f |
T |
x,y,z |
1_555 |
5 |
2 |
5653 |
59.8 |
-0.6 |
0.218 |
0 |
0 |
0 |
0.019 |
130 |
|
[HBI]F:1009 |
5 |
1 |
408 |
f |
P |
x,y,z |
1_555 |
5 |
2 |
5659 |
59.1 |
-0.6 |
0.225 |
0 |
0 |
0 |
0.019 |
| Average: |
60.9 |
-0.6 |
0.230 |
0 |
0 |
0 |
0.019 |
| 37 |
131 |
|
[3PO]E:2004 |
6 |
1 |
343 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
11109 |
60.6 |
-1.8 |
0.741 |
2 |
0 |
0 |
0.003 |
| 38 |
132 |
|
[ZN]C:1103 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
11118 |
51.2 |
-37.1 |
0.000 |
0 |
0 |
0 |
0.707 |
133 |
|
[ZN]G:1101 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
7 |
5 |
11109 |
51.1 |
-36.9 |
0.000 |
0 |
0 |
0 |
0.707 |
134 |
|
[ZN]D:1104 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
11109 |
51.1 |
-37.3 |
0.000 |
0 |
0 |
0 |
0.707 |
135 |
|
[ZN]J:1106 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
8 |
5 |
11125 |
50.9 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.707 |
136 |
|
[ZN]H:1107 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
11115 |
50.9 |
-37.0 |
0.000 |
0 |
0 |
0 |
0.707 |
137 |
|
[ZN]I:1109 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
8 |
5 |
11115 |
50.6 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.707 |
138 |
|
[ZN]F:1105 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
7 |
5 |
11116 |
50.6 |
-37.6 |
0.000 |
0 |
0 |
0 |
0.707 |
139 |
|
[ZN]B:1108 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
11113 |
50.4 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.707 |
140 |
|
[ZN]E:1102 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
11116 |
50.4 |
-37.4 |
0.000 |
0 |
0 |
0 |
0.707 |
141 |
|
[ZN]A:1110 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
11132 |
50.3 |
-37.4 |
0.000 |
0 |
0 |
0 |
0.707 |
| Average: |
50.8 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.707 |
| 39 |
142 |
|
O |
6 |
4 |
5659 |
◊ |
M |
-x,y-1/2,-z+1 |
2_546 |
6 |
4 |
5650 |
39.9 |
-0.1 |
0.616 |
0 |
0 |
0 |
0.000 |
| 40 |
143 |
|
R |
7 |
5 |
5657 |
◊ |
P |
-x+1,y-1/2,-z |
2_645 |
7 |
5 |
5659 |
23.7 |
0.2 |
0.686 |
0 |
0 |
0 |
0.000 |
| 41 |
144 |
|
C |
2 |
2 |
11118 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
11132 |
21.2 |
0.8 |
0.897 |
0 |
0 |
0 |
0.000 |
145 |
|
J |
2 |
2 |
11125 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
11109 |
20.7 |
0.8 |
0.890 |
0 |
0 |
0 |
0.000 |
146 |
|
D |
2 |
2 |
11109 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
11113 |
20.6 |
0.8 |
0.889 |
0 |
0 |
0 |
0.000 |
147 |
|
H |
2 |
2 |
11115 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
11116 |
20.3 |
0.8 |
0.891 |
0 |
0 |
0 |
0.000 |
148 |
|
J |
2 |
2 |
11125 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
11115 |
20.3 |
0.8 |
0.892 |
0 |
0 |
0 |
0.000 |
149 |
|
D |
2 |
2 |
11109 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
11132 |
20.2 |
0.8 |
0.888 |
0 |
0 |
0 |
0.000 |
150 |
|
I |
2 |
2 |
11115 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
11116 |
19.4 |
0.8 |
0.887 |
0 |
0 |
0 |
0.000 |
151 |
|
E |
2 |
2 |
11116 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
11118 |
19.3 |
0.8 |
0.889 |
0 |
0 |
0 |
0.000 |
152 |
|
I |
2 |
2 |
11115 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
11109 |
19.3 |
0.7 |
0.883 |
0 |
0 |
0 |
0.000 |
153 |
|
E |
2 |
2 |
11116 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
11113 |
19.0 |
0.7 |
0.883 |
0 |
0 |
0 |
0.000 |
| Average: |
20.0 |
0.8 |
0.889 |
0 |
0 |
0 |
0.000 |
| 42 |
154 |
|
I |
3 |
2 |
11115 |
◊ |
J |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
11125 |
8.2 |
0.1 |
0.741 |
0 |
0 |
0 |
0.000 |
| 43 |
155 |
|
Q |
3 |
1 |
5660 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
11115 |
7.3 |
-0.1 |
0.607 |
0 |
0 |
0 |
0.000 |
156 |
|
S |
3 |
1 |
5648 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
11125 |
6.9 |
-0.1 |
0.601 |
0 |
0 |
0 |
0.000 |
157 |
|
T |
2 |
1 |
5653 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
11116 |
5.4 |
-0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
158 |
|
P |
2 |
1 |
5659 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
11109 |
4.5 |
-0.1 |
0.502 |
0 |
0 |
0 |
0.000 |
159 |
|
K |
2 |
1 |
5651 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
11113 |
4.4 |
-0.1 |
0.501 |
0 |
0 |
0 |
0.000 |
160 |
|
N |
2 |
1 |
5658 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
11116 |
4.0 |
-0.0 |
0.599 |
0 |
0 |
0 |
0.000 |
161 |
|
M |
2 |
1 |
5650 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11109 |
4.0 |
-0.1 |
0.588 |
0 |
0 |
0 |
0.000 |
162 |
|
O |
2 |
1 |
5659 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
11132 |
3.9 |
-0.1 |
0.509 |
0 |
0 |
0 |
0.000 |
163 |
|
L |
2 |
1 |
5654 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
11118 |
3.2 |
-0.0 |
0.526 |
0 |
0 |
0 |
0.000 |
164 |
|
R |
2 |
1 |
5657 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
11115 |
2.9 |
-0.0 |
0.605 |
0 |
0 |
0 |
0.000 |
| Average: |
4.7 |
-0.1 |
0.567 |
0 |
0 |
0 |
0.001 |
| 44 |
165 |
|
J |
2 |
2 |
11125 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
11113 |
5.7 |
-0.2 |
0.488 |
0 |
0 |
0 |
0.000 |
166 |
|
G |
2 |
2 |
11109 |
◊ |
E |
x,y,z |
1_555 |
2 |
2 |
11116 |
2.7 |
-0.1 |
0.569 |
0 |
0 |
0 |
0.000 |
167 |
|
H |
1 |
1 |
11115 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
11109 |
1.4 |
-0.0 |
0.507 |
0 |
0 |
0 |
0.000 |
168 |
|
I |
1 |
1 |
11115 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
11118 |
1.1 |
-0.0 |
0.536 |
0 |
0 |
0 |
0.000 |
169 |
|
F |
1 |
1 |
11116 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
11132 |
0.8 |
-0.0 |
0.573 |
0 |
0 |
0 |
0.000 |
| Average: |
2.3 |
-0.1 |
0.535 |
0 |
0 |
0 |
0.000 |
|