| ## |
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 |
70 |
17 |
3138 |
◊ |
B |
x,y,z |
1_555 |
58 |
16 |
3207 |
706.4 |
-13.5 |
0.420 |
2 |
8 |
0 |
0.670 |
2 |
|
D |
57 |
16 |
3236 |
◊ |
A |
x,y,z |
1_555 |
70 |
17 |
3246 |
690.7 |
-13.2 |
0.485 |
3 |
5 |
0 |
0.670 |
| Average: |
698.5 |
-13.3 |
0.452 |
3 |
7 |
0 |
0.670 |
| 2 |
3 |
|
F |
63 |
16 |
3148 |
◊ |
E |
-x+2,-y+3,z |
2_785 |
71 |
17 |
3160 |
681.7 |
-13.4 |
0.463 |
2 |
4 |
0 |
0.677 |
| 3 |
4 |
|
B |
42 |
12 |
3207 |
◊ |
A |
x,y,z |
1_555 |
42 |
12 |
3246 |
525.7 |
-10.8 |
0.300 |
3 |
6 |
0 |
0.756 |
5 |
|
D |
39 |
12 |
3236 |
◊ |
C |
x,y,z |
1_555 |
45 |
13 |
3138 |
525.4 |
-11.2 |
0.310 |
1 |
5 |
0 |
0.756 |
6 |
|
F |
41 |
12 |
3148 |
◊ |
E |
x,y,z |
1_555 |
43 |
13 |
3160 |
485.3 |
-8.8 |
0.427 |
2 |
4 |
0 |
0.756 |
| Average: |
512.1 |
-10.3 |
0.345 |
2 |
5 |
0 |
0.756 |
| 4 |
7 |
|
F |
25 |
7 |
3148 |
◊ |
A |
x,y,z-1 |
1_554 |
20 |
6 |
3246 |
213.3 |
0.5 |
0.905 |
1 |
0 |
0 |
0.000 |
8 |
|
B |
6 |
1 |
3207 |
◊ |
E |
x,y-1,z+1 |
1_546 |
9 |
3 |
3160 |
80.2 |
0.3 |
0.826 |
1 |
0 |
0 |
0.000 |
| Average: |
146.7 |
0.4 |
0.865 |
1 |
0 |
0 |
0.000 |
| 5 |
9 |
|
E |
17 |
9 |
3160 |
◊ |
E |
-x+2,-y+3,z |
2_785 |
17 |
9 |
3160 |
195.8 |
-6.3 |
0.074 |
0 |
0 |
0 |
0.091 |
10 |
|
C |
15 |
8 |
3138 |
◊ |
A |
x,y,z |
1_555 |
15 |
7 |
3246 |
166.9 |
-5.3 |
0.153 |
0 |
0 |
0 |
0.091 |
| Average: |
181.3 |
-5.8 |
0.114 |
0 |
0 |
0 |
0.091 |
| 6 |
11 |
|
F |
22 |
3 |
3148 |
◊ |
A |
x,y,z |
1_555 |
18 |
3 |
3246 |
133.2 |
0.3 |
0.883 |
0 |
0 |
0 |
0.000 |
12 |
|
C |
12 |
1 |
3138 |
◊ |
D |
-x+5/2,y-1/2,-z |
3_745 |
4 |
2 |
3236 |
47.0 |
1.0 |
0.855 |
0 |
0 |
0 |
0.000 |
13 |
|
B |
4 |
2 |
3207 |
◊ |
E |
x,y-1,z |
1_545 |
12 |
1 |
3160 |
46.4 |
0.9 |
0.857 |
0 |
0 |
0 |
0.000 |
| Average: |
75.5 |
0.7 |
0.865 |
0 |
0 |
0 |
0.000 |
| 7 |
14 |
|
C |
10 |
2 |
3138 |
x |
C |
-x+5/2,y-1/2,-z |
3_745 |
6 |
2 |
3138 |
77.7 |
-1.1 |
0.676 |
0 |
0 |
0 |
0.000 |
15 |
|
E |
7 |
2 |
3160 |
x |
A |
x,y,z |
1_555 |
9 |
1 |
3246 |
77.2 |
-1.2 |
0.653 |
0 |
0 |
0 |
0.000 |
16 |
|
A |
7 |
2 |
3246 |
x |
E |
x,y-1,z |
1_545 |
9 |
1 |
3160 |
72.3 |
-1.1 |
0.672 |
0 |
0 |
0 |
0.000 |
| Average: |
75.7 |
-1.1 |
0.667 |
0 |
0 |
0 |
0.000 |
| 8 |
17 |
|
E |
7 |
2 |
3160 |
◊ |
D |
x,y,z |
1_555 |
7 |
1 |
3236 |
75.5 |
-0.6 |
0.696 |
0 |
0 |
0 |
0.033 |
18 |
|
B |
6 |
1 |
3207 |
◊ |
C |
-x+5/2,y-1/2,-z |
3_745 |
9 |
3 |
3138 |
73.2 |
-0.5 |
0.662 |
0 |
0 |
0 |
0.033 |
| Average: |
74.4 |
-0.6 |
0.679 |
0 |
0 |
0 |
0.033 |
| 9 |
19 |
|
C |
10 |
2 |
3138 |
◊ |
D |
-x+5/2,y-1/2,-z+1 |
3_746 |
8 |
1 |
3236 |
74.4 |
-0.8 |
0.721 |
0 |
0 |
0 |
0.000 |
| 10 |
20 |
|
[HEZ]E:104 |
8 |
1 |
291 |
◊ |
[HEZ]E:104 |
-x+2,-y+3,z |
2_785 |
8 |
1 |
291 |
74.2 |
4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 11 |
21 |
|
F |
10 |
2 |
3148 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
3236 |
72.6 |
-0.8 |
0.730 |
0 |
0 |
0 |
0.000 |
22 |
|
F |
1 |
1 |
3148 |
◊ |
B |
-x+2,-y+2,z |
2_775 |
1 |
1 |
3207 |
0.3 |
-0.0 |
0.696 |
0 |
0 |
0 |
0.000 |
| Average: |
36.5 |
-0.4 |
0.713 |
0 |
0 |
0 |
0.000 |
| 12 |
23 |
|
[ACE]F:0 |
3 |
1 |
172 |
cf |
F |
x,y,z |
1_555 |
8 |
4 |
3148 |
71.3 |
-0.3 |
0.841 |
2 |
0 |
0 |
0.329 |
| 13 |
24 |
|
[ACE]B:0 |
3 |
1 |
172 |
cf |
B |
x,y,z |
1_555 |
10 |
4 |
3207 |
71.1 |
-0.3 |
0.843 |
2 |
0 |
0 |
0.161 |
| 14 |
25 |
|
[HEZ]C:102 |
8 |
1 |
288 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
3138 |
69.7 |
1.1 |
0.784 |
0 |
0 |
0 |
0.000 |
| 15 |
26 |
|
[ACE]C:0 |
3 |
1 |
171 |
cf |
C |
x,y,z |
1_555 |
7 |
4 |
3138 |
65.8 |
-0.5 |
0.831 |
2 |
0 |
0 |
0.113 |
27 |
|
[ACE]D:0 |
3 |
1 |
172 |
cf |
D |
x,y,z |
1_555 |
8 |
4 |
3236 |
61.4 |
-0.4 |
0.841 |
2 |
0 |
0 |
0.113 |
| Average: |
63.6 |
-0.5 |
0.836 |
2 |
0 |
0 |
0.113 |
| 16 |
28 |
|
[ACE]E:0 |
3 |
1 |
171 |
cf |
E |
x,y,z |
1_555 |
7 |
3 |
3160 |
63.7 |
-0.5 |
0.835 |
2 |
0 |
0 |
0.075 |
| 17 |
29 |
|
[NH2]F:29 |
1 |
1 |
117 |
cf |
F |
x,y,z |
1_555 |
6 |
3 |
3148 |
59.0 |
0.8 |
0.832 |
0 |
0 |
0 |
0.000 |
| 18 |
30 |
|
A |
9 |
2 |
3246 |
◊ |
[HEZ]C:102 |
x,y,z-1 |
1_554 |
7 |
1 |
288 |
58.9 |
0.9 |
0.681 |
0 |
0 |
0 |
0.000 |
| 19 |
31 |
|
[CU]E:102 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
1 |
3236 |
57.8 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.506 |
32 |
|
[CU]B:101 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
1 |
3207 |
56.6 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.506 |
| Average: |
57.2 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.506 |
| 20 |
33 |
|
E |
5 |
2 |
3160 |
◊ |
F |
-x+2,-y+3,z-1 |
2_784 |
7 |
3 |
3148 |
55.8 |
0.2 |
0.777 |
2 |
0 |
0 |
0.000 |
34 |
|
B |
6 |
3 |
3207 |
◊ |
C |
x,y,z-1 |
1_554 |
6 |
3 |
3138 |
54.0 |
0.2 |
0.749 |
2 |
0 |
0 |
0.000 |
| Average: |
54.9 |
0.2 |
0.763 |
2 |
0 |
0 |
0.000 |
| 21 |
35 |
|
[ACE]A:0 |
3 |
1 |
172 |
cf |
A |
x,y,z |
1_555 |
8 |
4 |
3246 |
54.1 |
-0.4 |
0.833 |
2 |
0 |
0 |
0.076 |
| 22 |
36 |
|
D |
6 |
2 |
3236 |
◊ |
A |
x,y,z-1 |
1_554 |
7 |
4 |
3246 |
49.4 |
0.4 |
0.831 |
2 |
0 |
0 |
0.000 |
| 23 |
37 |
|
[CU]C:101 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
3138 |
47.2 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.000 |
38 |
|
[CU]E:101 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
3246 |
46.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.000 |
39 |
|
[CU]D:101 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
3148 |
44.8 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.000 |
40 |
|
[CU]E:103 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
6 |
1 |
3160 |
44.5 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
45.8 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 24 |
41 |
|
[ACE]D:0 |
2 |
1 |
172 |
◊ |
A |
x,y,z-1 |
1_554 |
7 |
2 |
3246 |
44.7 |
-0.6 |
0.738 |
0 |
0 |
0 |
0.000 |
| 25 |
42 |
|
[HEZ]C:102 |
5 |
1 |
288 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
3207 |
44.3 |
0.6 |
0.771 |
0 |
0 |
0 |
0.000 |
| 26 |
43 |
|
[NH2]E:29 |
1 |
1 |
117 |
cf |
E |
x,y,z |
1_555 |
6 |
4 |
3160 |
43.5 |
0.6 |
0.863 |
0 |
0 |
0 |
0.000 |
44 |
|
[NH2]C:29 |
1 |
1 |
117 |
cf |
C |
x,y,z |
1_555 |
5 |
4 |
3138 |
41.9 |
0.5 |
0.848 |
0 |
0 |
0 |
0.000 |
45 |
|
[NH2]B:29 |
1 |
1 |
117 |
cf |
B |
x,y,z |
1_555 |
5 |
3 |
3207 |
38.2 |
0.4 |
0.844 |
0 |
0 |
0 |
0.000 |
46 |
|
[NH2]A:29 |
1 |
1 |
117 |
cf |
A |
x,y,z |
1_555 |
7 |
4 |
3246 |
36.5 |
0.4 |
0.864 |
0 |
0 |
0 |
0.000 |
| Average: |
40.0 |
0.5 |
0.855 |
0 |
0 |
0 |
0.000 |
| 27 |
47 |
|
C |
4 |
1 |
3138 |
◊ |
D |
x,y,z-1 |
1_554 |
5 |
3 |
3236 |
41.1 |
-0.0 |
0.756 |
0 |
0 |
0 |
0.000 |
| 28 |
48 |
|
[CU]E:102 |
1 |
1 |
125 |
cf |
E |
x,y,z |
1_555 |
3 |
1 |
3160 |
40.2 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.218 |
49 |
|
[CU]B:101 |
1 |
1 |
125 |
cf |
C |
-x+5/2,y-1/2,-z |
3_745 |
3 |
1 |
3138 |
39.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.218 |
| Average: |
40.0 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.218 |
| 29 |
50 |
|
[HEZ]E:104 |
6 |
1 |
291 |
◊ |
E |
x,y,z-1 |
1_554 |
7 |
2 |
3160 |
39.8 |
0.4 |
0.631 |
0 |
0 |
0 |
0.000 |
| 30 |
51 |
|
C |
6 |
2 |
3138 |
◊ |
[NH2]D:29 |
-x+5/2,y-1/2,-z+1 |
3_746 |
1 |
1 |
117 |
39.7 |
0.3 |
0.869 |
0 |
0 |
0 |
0.000 |
52 |
|
[NH2]B:29 |
1 |
1 |
117 |
◊ |
E |
x,y-1,z+1 |
1_546 |
5 |
2 |
3160 |
20.4 |
-0.0 |
0.835 |
0 |
0 |
0 |
0.000 |
| Average: |
30.0 |
0.1 |
0.852 |
0 |
0 |
0 |
0.000 |
| 31 |
53 |
|
[HEZ]E:104 |
7 |
1 |
291 |
◊ |
E |
-x+2,-y+3,z-1 |
2_784 |
7 |
2 |
3160 |
39.1 |
0.4 |
0.638 |
0 |
0 |
0 |
0.000 |
| 32 |
54 |
|
[NH2]D:29 |
1 |
1 |
117 |
cf |
D |
x,y,z |
1_555 |
5 |
2 |
3236 |
38.0 |
-0.1 |
0.752 |
0 |
0 |
0 |
0.003 |
| 33 |
55 |
|
E |
4 |
1 |
3160 |
◊ |
[ACE]F:0 |
-x+2,-y+3,z-1 |
2_784 |
2 |
1 |
172 |
37.6 |
-0.3 |
0.868 |
0 |
0 |
0 |
0.000 |
56 |
|
[ACE]B:0 |
2 |
1 |
172 |
◊ |
C |
x,y,z-1 |
1_554 |
5 |
1 |
3138 |
35.9 |
-0.4 |
0.853 |
0 |
0 |
0 |
0.000 |
| Average: |
36.8 |
-0.4 |
0.860 |
0 |
0 |
0 |
0.000 |
| 34 |
57 |
|
[HEZ]E:104 |
5 |
1 |
291 |
◊ |
E |
-x+2,-y+3,z |
2_785 |
5 |
2 |
3160 |
36.7 |
0.6 |
0.803 |
1 |
0 |
0 |
0.000 |
| 35 |
58 |
|
F |
7 |
3 |
3148 |
◊ |
E |
x,y,z-1 |
1_554 |
4 |
1 |
3160 |
36.5 |
0.6 |
0.849 |
0 |
0 |
0 |
0.000 |
59 |
|
A |
4 |
1 |
3246 |
◊ |
B |
x,y,z-1 |
1_554 |
6 |
4 |
3207 |
35.1 |
0.1 |
0.797 |
0 |
0 |
0 |
0.000 |
| Average: |
35.8 |
0.4 |
0.823 |
0 |
0 |
0 |
0.000 |
| 36 |
60 |
|
F |
5 |
2 |
3148 |
◊ |
[NH2]A:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
36.0 |
0.4 |
0.887 |
0 |
0 |
0 |
0.000 |
| 37 |
61 |
|
[ACE]E:0 |
3 |
1 |
171 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
3246 |
35.2 |
-0.6 |
0.519 |
0 |
0 |
0 |
0.000 |
| 38 |
62 |
|
F |
7 |
3 |
3148 |
◊ |
[ACE]E:0 |
x,y,z-1 |
1_554 |
2 |
1 |
171 |
34.9 |
-0.4 |
0.860 |
0 |
0 |
0 |
0.000 |
| 39 |
63 |
|
[HEZ]E:104 |
5 |
1 |
291 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
3160 |
34.3 |
0.6 |
0.780 |
0 |
0 |
0 |
0.000 |
| 40 |
64 |
|
[ACE]A:0 |
2 |
1 |
172 |
◊ |
B |
x,y,z-1 |
1_554 |
6 |
3 |
3207 |
33.6 |
-0.4 |
0.849 |
0 |
0 |
0 |
0.000 |
| 41 |
65 |
|
B |
3 |
1 |
3207 |
◊ |
[HEZ]C:102 |
x,y,z-1 |
1_554 |
4 |
1 |
288 |
31.0 |
0.5 |
0.560 |
0 |
0 |
0 |
0.000 |
| 42 |
66 |
|
C |
2 |
1 |
3138 |
◊ |
[ACE]C:0 |
-x+5/2,y-1/2,-z |
3_745 |
3 |
1 |
171 |
29.8 |
-0.6 |
0.557 |
0 |
0 |
0 |
0.000 |
67 |
|
[ACE]A:0 |
3 |
1 |
172 |
◊ |
E |
x,y-1,z |
1_545 |
2 |
1 |
3160 |
26.5 |
-0.5 |
0.557 |
0 |
0 |
0 |
0.000 |
| Average: |
28.2 |
-0.6 |
0.557 |
0 |
0 |
0 |
0.000 |
| 43 |
68 |
|
[HEZ]C:102 |
3 |
1 |
288 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
3236 |
28.2 |
0.2 |
0.570 |
0 |
0 |
0 |
0.000 |
| 44 |
69 |
|
[ACE]D:0 |
3 |
1 |
172 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
3148 |
27.6 |
-0.6 |
0.561 |
0 |
0 |
0 |
0.000 |
| 45 |
70 |
|
[HEZ]E:104 |
5 |
1 |
291 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
3148 |
26.4 |
0.2 |
0.761 |
0 |
0 |
0 |
0.000 |
| 46 |
71 |
|
[HEZ]E:104 |
4 |
1 |
291 |
◊ |
F |
-x+2,-y+3,z |
2_785 |
5 |
1 |
3148 |
26.0 |
0.3 |
0.717 |
0 |
0 |
0 |
0.000 |
| 47 |
72 |
|
C |
3 |
1 |
3138 |
◊ |
[HEZ]C:102 |
x,y,z-1 |
1_554 |
2 |
1 |
288 |
25.9 |
0.4 |
0.238 |
0 |
0 |
0 |
0.000 |
| 48 |
73 |
|
[CU]C:101 |
1 |
1 |
125 |
f |
C |
-x+5/2,y-1/2,-z |
3_745 |
3 |
1 |
3138 |
25.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.245 |
74 |
|
[CU]E:101 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
3 |
1 |
3160 |
25.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.245 |
75 |
|
A |
3 |
1 |
3246 |
cf |
[CU]E:103 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
25.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.245 |
76 |
|
[CU]D:101 |
1 |
1 |
125 |
cf |
D |
x,y,z |
1_555 |
3 |
1 |
3236 |
24.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.245 |
| Average: |
25.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.245 |
| 49 |
77 |
|
[CU]E:101 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
3 |
2 |
3148 |
25.6 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.086 |
78 |
|
[CU]C:101 |
1 |
1 |
125 |
◊ |
D |
-x+5/2,y-1/2,-z |
3_745 |
3 |
2 |
3236 |
21.9 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.086 |
79 |
|
B |
3 |
2 |
3207 |
◊ |
[CU]E:103 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
20.3 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.086 |
| Average: |
22.6 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.086 |
| 50 |
80 |
|
[CU]D:101 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
3246 |
25.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.076 |
| 51 |
81 |
|
[NH2]E:29 |
1 |
1 |
117 |
◊ |
F |
-x+2,-y+3,z-1 |
2_784 |
6 |
2 |
3148 |
24.7 |
0.1 |
0.845 |
0 |
0 |
0 |
0.000 |
82 |
|
B |
6 |
2 |
3207 |
◊ |
[NH2]C:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
24.6 |
0.1 |
0.835 |
0 |
0 |
0 |
0.000 |
| Average: |
24.6 |
0.1 |
0.840 |
0 |
0 |
0 |
0.000 |
| 52 |
83 |
|
[ACE]C:0 |
2 |
1 |
171 |
◊ |
D |
x,y,z-1 |
1_554 |
3 |
2 |
3236 |
23.1 |
-0.1 |
0.866 |
0 |
0 |
0 |
0.000 |
| 53 |
84 |
|
[ACE]A:0 |
2 |
1 |
172 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
3148 |
22.5 |
-0.7 |
0.671 |
0 |
0 |
0 |
0.000 |
| 54 |
85 |
|
C |
4 |
1 |
3138 |
◊ |
[NH2]D:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
22.2 |
0.4 |
0.900 |
0 |
0 |
0 |
0.000 |
86 |
|
D |
3 |
1 |
3236 |
◊ |
[NH2]A:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
19.7 |
0.3 |
0.900 |
0 |
0 |
0 |
0.000 |
87 |
|
A |
4 |
1 |
3246 |
◊ |
[NH2]B:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
19.6 |
0.3 |
0.894 |
0 |
0 |
0 |
0.000 |
| Average: |
20.5 |
0.3 |
0.898 |
0 |
0 |
0 |
0.000 |
| 55 |
88 |
|
E |
4 |
3 |
3160 |
x |
E |
x,y,z-1 |
1_554 |
1 |
1 |
3160 |
20.2 |
-0.3 |
0.364 |
0 |
0 |
0 |
0.000 |
89 |
|
C |
1 |
1 |
3138 |
x |
C |
x,y,z-1 |
1_554 |
6 |
3 |
3138 |
19.2 |
-0.3 |
0.406 |
0 |
0 |
0 |
0.000 |
90 |
|
D |
1 |
1 |
3236 |
x |
D |
x,y,z-1 |
1_554 |
1 |
1 |
3236 |
7.9 |
-0.0 |
0.621 |
0 |
0 |
0 |
0.000 |
| Average: |
15.7 |
-0.2 |
0.464 |
0 |
0 |
0 |
0.000 |
| 56 |
91 |
|
F |
3 |
1 |
3148 |
◊ |
[CU]E:101 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
17.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
92 |
|
B |
2 |
1 |
3207 |
◊ |
[CU]E:103 |
x,y-1,z+1 |
1_546 |
1 |
1 |
125 |
16.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
93 |
|
[CU]D:101 |
1 |
1 |
125 |
◊ |
A |
x,y,z-1 |
1_554 |
2 |
1 |
3246 |
12.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
15.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 57 |
94 |
|
[HEZ]E:104 |
2 |
1 |
291 |
◊ |
F |
x,y,z-1 |
1_554 |
3 |
1 |
3148 |
16.5 |
0.1 |
0.684 |
0 |
0 |
0 |
0.000 |
| 58 |
95 |
|
[HEZ]C:102 |
3 |
1 |
288 |
f |
A |
x,y,z |
1_555 |
2 |
2 |
3246 |
16.0 |
-0.1 |
0.680 |
0 |
0 |
0 |
0.005 |
| 59 |
96 |
|
C |
1 |
1 |
3138 |
◊ |
[NH2]C:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
15.3 |
-0.1 |
0.501 |
0 |
0 |
0 |
0.000 |
97 |
|
[NH2]E:29 |
1 |
1 |
117 |
◊ |
E |
x,y,z-1 |
1_554 |
2 |
1 |
3160 |
13.7 |
-0.0 |
0.644 |
0 |
0 |
0 |
0.000 |
| Average: |
14.5 |
-0.1 |
0.573 |
0 |
0 |
0 |
0.000 |
| 60 |
98 |
|
[HEZ]E:104 |
2 |
1 |
291 |
f |
F |
-x+2,-y+3,z-1 |
2_784 |
3 |
1 |
3148 |
14.6 |
-0.0 |
0.712 |
0 |
0 |
0 |
0.000 |
| 61 |
99 |
|
[CU]C:101 |
1 |
1 |
125 |
◊ |
[NH2]D:29 |
-x+5/2,y-1/2,-z+1 |
3_746 |
1 |
1 |
117 |
13.9 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 62 |
100 |
|
[ACE]A:0 |
2 |
1 |
172 |
◊ |
[NH2]B:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
12.3 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
101 |
|
[ACE]D:0 |
2 |
1 |
172 |
◊ |
[NH2]A:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
10.6 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
102 |
|
[ACE]C:0 |
2 |
1 |
171 |
◊ |
[NH2]D:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
8.3 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| Average: |
10.4 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| 63 |
103 |
|
[CU]C:101 |
1 |
1 |
125 |
◊ |
D |
-x+5/2,y-1/2,-z+1 |
3_746 |
2 |
1 |
3236 |
11.2 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 64 |
104 |
|
[HEZ]C:102 |
3 |
1 |
288 |
◊ |
[NH2]C:29 |
x,y,z |
1_555 |
1 |
1 |
117 |
10.3 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 65 |
105 |
|
[NH2]B:29 |
1 |
1 |
117 |
◊ |
[CU]E:103 |
x,y-1,z+1 |
1_546 |
1 |
1 |
125 |
9.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 66 |
106 |
|
[CU]D:101 |
1 |
1 |
125 |
◊ |
[NH2]A:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
9.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 67 |
107 |
|
[ACE]B:0 |
2 |
1 |
172 |
◊ |
[NH2]C:29 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
8.6 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
108 |
|
[NH2]E:29 |
1 |
1 |
117 |
◊ |
[ACE]F:0 |
-x+2,-y+3,z-1 |
2_784 |
2 |
1 |
172 |
8.2 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| Average: |
8.4 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
| 68 |
109 |
|
[HEZ]C:102 |
2 |
1 |
288 |
◊ |
[NH2]B:29 |
x,y,z |
1_555 |
1 |
1 |
117 |
6.9 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 69 |
110 |
|
[ACE]F:0 |
1 |
1 |
172 |
◊ |
B |
-x+2,-y+2,z |
2_775 |
2 |
1 |
3207 |
6.7 |
0.1 |
0.750 |
0 |
0 |
0 |
0.000 |
| 70 |
111 |
|
[ACE]A:0 |
1 |
1 |
172 |
◊ |
A |
x,y,z-1 |
1_554 |
2 |
1 |
3246 |
6.0 |
-0.2 |
0.643 |
0 |
0 |
0 |
0.000 |
| 71 |
112 |
|
[ACE]B:0 |
2 |
1 |
172 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
3138 |
4.4 |
-0.0 |
0.665 |
0 |
0 |
0 |
0.002 |
113 |
|
[ACE]F:0 |
1 |
1 |
172 |
◊ |
E |
-x+2,-y+3,z |
2_785 |
1 |
1 |
3160 |
0.8 |
-0.0 |
0.665 |
0 |
0 |
0 |
0.002 |
| Average: |
2.6 |
-0.0 |
0.665 |
0 |
0 |
0 |
0.002 |
| 72 |
114 |
|
[HEZ]C:102 |
1 |
1 |
288 |
◊ |
E |
x,y-1,z+1 |
1_546 |
1 |
1 |
3160 |
4.2 |
-0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
| 73 |
115 |
|
F |
1 |
1 |
3148 |
◊ |
B |
x,y,z-1 |
1_554 |
1 |
1 |
3207 |
3.3 |
-0.0 |
0.662 |
0 |
0 |
0 |
0.000 |
| 74 |
116 |
|
[HEZ]E:104 |
1 |
1 |
291 |
◊ |
[NH2]E:29 |
x,y,z |
1_555 |
1 |
1 |
117 |
2.3 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 75 |
117 |
|
[HEZ]E:104 |
1 |
1 |
291 |
◊ |
[NH2]E:29 |
-x+2,-y+3,z |
2_785 |
1 |
1 |
117 |
2.3 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 76 |
118 |
|
[CU]E:101 |
1 |
1 |
125 |
f |
[ACE]E:0 |
x,y,z |
1_555 |
1 |
1 |
171 |
2.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.010 |
| 77 |
119 |
|
F |
1 |
1 |
3148 |
◊ |
F |
-x+2,-y+3,z |
2_785 |
1 |
1 |
3148 |
1.2 |
-0.0 |
0.595 |
0 |
0 |
0 |
0.000 |
120 |
|
D |
1 |
1 |
3236 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
3207 |
0.8 |
-0.0 |
0.667 |
0 |
0 |
0 |
0.000 |
| Average: |
1.0 |
-0.0 |
0.631 |
0 |
0 |
0 |
0.001 |
| 78 |
121 |
|
[CU]D:101 |
1 |
1 |
125 |
f |
[ACE]D:0 |
x,y,z |
1_555 |
1 |
1 |
172 |
0.5 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.003 |
122 |
|
[ACE]A:0 |
1 |
1 |
172 |
f |
[CU]E:103 |
x,y-1,z |
1_545 |
1 |
1 |
125 |
0.2 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.003 |
| Average: |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.003 |
|