## |
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 |
|
U |
67 |
17 |
5594 |
◊ |
K |
x-1/2,-y-1/2,-z |
8_445 |
66 |
16 |
5901 |
603.4 |
-5.2 |
0.376 |
5 |
4 |
0 |
0.000 |
2 |
2 |
|
N |
54 |
11 |
1307 |
◊ |
M |
x,y,z |
1_555 |
74 |
20 |
5599 |
568.9 |
-11.0 |
0.377 |
4 |
0 |
0 |
1.000 |
3 |
|
L |
51 |
10 |
1392 |
◊ |
K |
x,y,z |
1_555 |
70 |
18 |
5901 |
560.6 |
-10.3 |
0.318 |
5 |
0 |
0 |
1.000 |
4 |
|
T |
58 |
11 |
1370 |
◊ |
S |
x,y,z |
1_555 |
63 |
17 |
5690 |
548.5 |
-9.4 |
0.536 |
2 |
0 |
0 |
1.000 |
5 |
|
J |
53 |
10 |
1366 |
◊ |
I |
x,y,z |
1_555 |
63 |
19 |
5724 |
545.4 |
-12.2 |
0.177 |
3 |
0 |
0 |
1.000 |
6 |
|
B |
52 |
9 |
1352 |
◊ |
A |
x,y,z |
1_555 |
69 |
19 |
5789 |
538.0 |
-10.9 |
0.355 |
3 |
0 |
0 |
1.000 |
7 |
|
H |
52 |
10 |
1296 |
◊ |
G |
x,y,z |
1_555 |
65 |
18 |
5613 |
536.2 |
-11.5 |
0.245 |
5 |
0 |
0 |
1.000 |
8 |
|
F |
56 |
10 |
1361 |
◊ |
E |
x,y,z |
1_555 |
69 |
18 |
5870 |
535.9 |
-9.4 |
0.487 |
5 |
0 |
0 |
1.000 |
9 |
|
R |
53 |
10 |
1316 |
◊ |
Q |
x,y,z |
1_555 |
63 |
19 |
5417 |
534.9 |
-11.0 |
0.358 |
3 |
0 |
0 |
1.000 |
10 |
|
P |
54 |
11 |
1413 |
◊ |
O |
x,y,z |
1_555 |
66 |
18 |
5738 |
518.2 |
-10.4 |
0.374 |
3 |
0 |
0 |
1.000 |
11 |
|
X |
50 |
10 |
1310 |
◊ |
W |
x,y,z |
1_555 |
65 |
17 |
5609 |
505.7 |
-10.3 |
0.326 |
4 |
0 |
0 |
1.000 |
Average: |
539.2 |
-10.6 |
0.355 |
4 |
0 |
0 |
1.000 |
3 |
12 |
|
V |
56 |
10 |
1347 |
◊ |
U |
x,y,z |
1_555 |
63 |
17 |
5594 |
556.3 |
-12.5 |
0.248 |
2 |
0 |
0 |
1.000 |
13 |
|
D |
50 |
10 |
1347 |
◊ |
C |
x,y,z |
1_555 |
66 |
19 |
5721 |
517.8 |
-10.9 |
0.340 |
4 |
0 |
0 |
1.000 |
Average: |
537.0 |
-11.7 |
0.294 |
3 |
0 |
0 |
1.000 |
4 |
14 |
|
W |
66 |
14 |
5609 |
◊ |
W |
-x+1,y,-z-1/2 |
3_654 |
66 |
14 |
5609 |
551.7 |
-1.6 |
0.614 |
8 |
0 |
0 |
0.185 |
15 |
|
M |
64 |
15 |
5599 |
◊ |
A |
x,y,z |
1_555 |
58 |
15 |
5789 |
544.4 |
-1.3 |
0.685 |
9 |
0 |
0 |
0.185 |
16 |
|
Q |
64 |
15 |
5417 |
◊ |
G |
x,y,z |
1_555 |
57 |
15 |
5613 |
521.1 |
-0.5 |
0.727 |
11 |
0 |
0 |
0.185 |
17 |
|
I |
58 |
14 |
5724 |
◊ |
I |
-x,y,-z-1/2 |
3_554 |
58 |
14 |
5724 |
504.2 |
-0.2 |
0.684 |
8 |
0 |
0 |
0.185 |
18 |
|
K |
51 |
16 |
5901 |
◊ |
E |
x,y,z |
1_555 |
54 |
13 |
5870 |
485.9 |
-2.9 |
0.481 |
8 |
0 |
0 |
0.185 |
19 |
|
O |
53 |
15 |
5738 |
◊ |
C |
x,-y,-z |
4_555 |
55 |
12 |
5721 |
454.8 |
-2.7 |
0.583 |
7 |
0 |
0 |
0.185 |
Average: |
510.3 |
-1.5 |
0.629 |
9 |
0 |
0 |
0.185 |
5 |
20 |
|
O |
57 |
15 |
5738 |
◊ |
M |
x,y,z |
1_555 |
51 |
15 |
5599 |
530.4 |
-6.2 |
0.317 |
4 |
0 |
0 |
0.000 |
6 |
21 |
|
I |
47 |
19 |
5724 |
◊ |
C |
x,y,z |
1_555 |
56 |
12 |
5721 |
529.8 |
-2.1 |
0.602 |
7 |
0 |
0 |
0.000 |
22 |
|
G |
54 |
13 |
5613 |
◊ |
C |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
55 |
19 |
5721 |
528.4 |
-3.1 |
0.550 |
8 |
0 |
0 |
0.000 |
23 |
|
G |
46 |
17 |
5613 |
◊ |
A |
-x,y,-z-1/2 |
3_554 |
58 |
13 |
5789 |
481.4 |
-2.6 |
0.549 |
6 |
0 |
0 |
0.000 |
24 |
|
W |
51 |
11 |
5609 |
◊ |
E |
x,y,z |
1_555 |
55 |
18 |
5870 |
461.2 |
-0.8 |
0.609 |
7 |
3 |
0 |
0.000 |
25 |
|
I |
51 |
11 |
5724 |
◊ |
A |
x,y,z |
1_555 |
44 |
19 |
5789 |
437.9 |
-2.7 |
0.507 |
7 |
0 |
0 |
0.000 |
Average: |
487.8 |
-2.2 |
0.563 |
7 |
1 |
0 |
0.000 |
7 |
26 |
|
U |
51 |
13 |
5594 |
◊ |
S |
x,y,z |
1_555 |
53 |
15 |
5690 |
458.8 |
-2.2 |
0.553 |
9 |
0 |
0 |
0.153 |
8 |
27 |
|
Q |
52 |
17 |
5417 |
◊ |
E |
x,y,z |
1_555 |
52 |
8 |
5870 |
449.0 |
-2.9 |
0.493 |
5 |
0 |
0 |
0.000 |
28 |
|
S |
47 |
10 |
5690 |
◊ |
W |
x-1/2,y-1/2,z |
5_445 |
39 |
12 |
5609 |
368.0 |
-3.9 |
0.383 |
2 |
2 |
0 |
0.000 |
29 |
|
S |
32 |
11 |
5690 |
◊ |
Q |
x,y,z |
1_555 |
40 |
8 |
5417 |
291.3 |
-1.4 |
0.591 |
7 |
4 |
0 |
0.000 |
Average: |
369.4 |
-2.7 |
0.489 |
5 |
2 |
0 |
0.000 |
9 |
30 |
|
M |
39 |
10 |
5599 |
◊ |
M |
x,-y,-z |
4_555 |
39 |
10 |
5599 |
397.8 |
-7.0 |
0.160 |
2 |
2 |
0 |
0.000 |
31 |
|
K |
37 |
10 |
5901 |
◊ |
K |
x,-y,-z |
4_555 |
37 |
10 |
5901 |
334.1 |
-4.5 |
0.277 |
0 |
0 |
0 |
0.000 |
Average: |
366.0 |
-5.7 |
0.219 |
1 |
1 |
0 |
0.000 |
10 |
32 |
|
O |
38 |
14 |
5738 |
◊ |
K |
x,y,z |
1_555 |
41 |
11 |
5901 |
391.7 |
-1.5 |
0.576 |
2 |
2 |
0 |
0.000 |
11 |
33 |
|
I |
28 |
9 |
5724 |
◊ |
S |
x-1/2,y+1/2,z |
5_455 |
25 |
9 |
5690 |
265.6 |
-3.4 |
0.256 |
1 |
1 |
0 |
0.000 |
34 |
|
Q |
25 |
9 |
5417 |
◊ |
A |
x,y,z |
1_555 |
21 |
7 |
5789 |
233.2 |
-5.0 |
0.154 |
0 |
0 |
0 |
0.000 |
35 |
|
G |
23 |
7 |
5613 |
◊ |
E |
-x+1,y,-z-1/2 |
3_654 |
23 |
8 |
5870 |
232.9 |
-1.9 |
0.441 |
0 |
0 |
0 |
0.000 |
Average: |
243.9 |
-3.4 |
0.284 |
0 |
0 |
0 |
0.000 |
12 |
36 |
|
D |
31 |
7 |
1347 |
◊ |
O |
x,-y,-z |
4_555 |
36 |
9 |
5738 |
248.1 |
-3.9 |
0.519 |
0 |
0 |
0 |
0.081 |
13 |
37 |
|
P |
27 |
7 |
1413 |
◊ |
C |
x,-y,-z |
4_555 |
31 |
6 |
5721 |
221.9 |
-3.0 |
0.661 |
1 |
0 |
0 |
0.083 |
38 |
|
V |
25 |
6 |
1347 |
◊ |
S |
x,y,z |
1_555 |
27 |
7 |
5690 |
198.0 |
-2.9 |
0.604 |
1 |
0 |
0 |
0.083 |
Average: |
210.0 |
-3.0 |
0.632 |
1 |
0 |
0 |
0.083 |
14 |
39 |
|
T |
23 |
6 |
1370 |
◊ |
U |
x,y,z |
1_555 |
34 |
8 |
5594 |
221.2 |
-2.6 |
0.638 |
3 |
0 |
0 |
0.207 |
40 |
|
X |
27 |
6 |
1310 |
◊ |
W |
-x+1,y,-z-1/2 |
3_654 |
30 |
6 |
5609 |
221.1 |
-3.2 |
0.620 |
0 |
0 |
0 |
0.207 |
41 |
|
J |
28 |
7 |
1366 |
◊ |
I |
-x,y,-z-1/2 |
3_554 |
31 |
7 |
5724 |
220.8 |
-2.6 |
0.611 |
1 |
0 |
0 |
0.207 |
42 |
|
H |
26 |
7 |
1296 |
◊ |
Q |
x,y,z |
1_555 |
32 |
7 |
5417 |
213.8 |
-3.3 |
0.634 |
3 |
0 |
0 |
0.207 |
43 |
|
R |
26 |
6 |
1316 |
◊ |
G |
x,y,z |
1_555 |
33 |
7 |
5613 |
206.3 |
-3.0 |
0.617 |
2 |
0 |
0 |
0.207 |
44 |
|
L |
27 |
7 |
1392 |
◊ |
E |
x,y,z |
1_555 |
25 |
6 |
5870 |
199.4 |
-3.0 |
0.554 |
1 |
0 |
0 |
0.207 |
45 |
|
N |
24 |
6 |
1307 |
◊ |
A |
x,y,z |
1_555 |
31 |
5 |
5789 |
192.1 |
-2.9 |
0.624 |
2 |
0 |
0 |
0.207 |
Average: |
210.7 |
-2.9 |
0.614 |
2 |
0 |
0 |
0.207 |
15 |
46 |
|
U |
23 |
7 |
5594 |
◊ |
O |
x,y,z |
1_555 |
22 |
7 |
5738 |
212.1 |
-3.9 |
0.221 |
0 |
0 |
0 |
0.000 |
16 |
47 |
|
W |
21 |
6 |
5609 |
◊ |
C |
x,y,z |
1_555 |
22 |
7 |
5721 |
206.4 |
-4.1 |
0.166 |
0 |
0 |
0 |
0.000 |
17 |
48 |
|
F |
22 |
6 |
1361 |
◊ |
K |
x,y,z |
1_555 |
23 |
6 |
5901 |
150.0 |
-1.6 |
0.661 |
0 |
0 |
0 |
0.078 |
49 |
|
B |
23 |
6 |
1352 |
◊ |
M |
x,y,z |
1_555 |
18 |
4 |
5599 |
147.9 |
-2.8 |
0.601 |
0 |
0 |
0 |
0.078 |
Average: |
149.0 |
-2.2 |
0.631 |
0 |
0 |
0 |
0.078 |
18 |
50 |
|
M |
24 |
7 |
5599 |
◊ |
U |
x-1/2,-y-1/2,-z |
8_445 |
20 |
10 |
5594 |
140.0 |
-0.4 |
0.571 |
0 |
0 |
0 |
0.000 |
19 |
51 |
|
[ACE]T:0 |
3 |
1 |
172 |
◊ |
U |
x,y,z |
1_555 |
15 |
7 |
5594 |
80.7 |
-1.0 |
0.647 |
1 |
0 |
0 |
0.037 |
20 |
52 |
|
[ACE]H:0 |
3 |
1 |
173 |
◊ |
Q |
x,y,z |
1_555 |
10 |
5 |
5417 |
76.7 |
-0.1 |
0.820 |
1 |
0 |
0 |
0.014 |
21 |
53 |
|
P |
8 |
3 |
1413 |
◊ |
D |
x,-y,-z |
4_555 |
7 |
3 |
1347 |
72.1 |
-2.2 |
0.458 |
0 |
0 |
0 |
0.044 |
54 |
|
J |
5 |
2 |
1366 |
◊ |
J |
-x,y,-z-1/2 |
3_554 |
5 |
2 |
1366 |
58.2 |
-1.7 |
0.343 |
0 |
0 |
0 |
0.044 |
55 |
|
V |
6 |
3 |
1347 |
◊ |
T |
x,y,z |
1_555 |
6 |
3 |
1370 |
45.2 |
-1.5 |
0.572 |
0 |
0 |
0 |
0.044 |
Average: |
58.5 |
-1.8 |
0.458 |
0 |
0 |
0 |
0.044 |
22 |
56 |
|
[ACE]R:0 |
3 |
1 |
172 |
◊ |
G |
x,y,z |
1_555 |
11 |
4 |
5613 |
71.4 |
-0.3 |
0.782 |
1 |
0 |
0 |
0.017 |
23 |
57 |
|
[ACE]D:0 |
3 |
1 |
171 |
◊ |
O |
x,-y,-z |
4_555 |
11 |
5 |
5738 |
68.6 |
-0.4 |
0.727 |
1 |
0 |
0 |
0.017 |
24 |
58 |
|
[ACE]V:0 |
3 |
1 |
172 |
◊ |
S |
x,y,z |
1_555 |
10 |
5 |
5690 |
68.5 |
-0.7 |
0.683 |
0 |
0 |
0 |
0.016 |
25 |
59 |
|
B |
8 |
3 |
1352 |
◊ |
G |
-x,y,-z-1/2 |
3_554 |
6 |
4 |
5613 |
64.7 |
-0.5 |
0.519 |
0 |
0 |
0 |
0.000 |
60 |
|
H |
6 |
3 |
1296 |
◊ |
C |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
10 |
4 |
5721 |
54.3 |
-0.4 |
0.583 |
0 |
0 |
0 |
0.000 |
Average: |
59.5 |
-0.4 |
0.551 |
0 |
0 |
0 |
0.000 |
26 |
61 |
|
[CL]C:201 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
5721 |
63.1 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.409 |
27 |
62 |
|
V |
9 |
4 |
1347 |
◊ |
K |
x-1/2,-y-1/2,-z |
8_445 |
6 |
4 |
5901 |
62.7 |
-0.9 |
0.396 |
0 |
0 |
0 |
0.000 |
28 |
63 |
|
[ACE]J:0 |
3 |
1 |
171 |
◊ |
I |
-x,y,-z-1/2 |
3_554 |
10 |
4 |
5724 |
62.4 |
-0.5 |
0.718 |
1 |
0 |
0 |
0.047 |
29 |
64 |
|
[ACE]X:0 |
3 |
1 |
173 |
◊ |
W |
-x+1,y,-z-1/2 |
3_654 |
13 |
7 |
5609 |
61.1 |
0.4 |
0.858 |
1 |
0 |
0 |
0.000 |
30 |
65 |
|
[ACE]L:0 |
3 |
1 |
173 |
◊ |
E |
x,y,z |
1_555 |
13 |
6 |
5870 |
59.7 |
0.1 |
0.804 |
1 |
0 |
0 |
0.011 |
31 |
66 |
|
[NH2]H:13 |
1 |
1 |
117 |
cf |
H |
x,y,z |
1_555 |
5 |
3 |
1296 |
58.8 |
1.0 |
0.852 |
0 |
0 |
0 |
0.000 |
67 |
|
[NH2]R:13 |
1 |
1 |
117 |
cf |
R |
x,y,z |
1_555 |
6 |
3 |
1316 |
58.0 |
0.7 |
0.842 |
0 |
0 |
0 |
0.000 |
68 |
|
[NH2]X:13 |
1 |
1 |
117 |
cf |
X |
x,y,z |
1_555 |
5 |
3 |
1310 |
57.5 |
0.7 |
0.811 |
0 |
0 |
0 |
0.000 |
69 |
|
[NH2]T:13 |
1 |
1 |
117 |
cf |
T |
x,y,z |
1_555 |
8 |
3 |
1370 |
57.3 |
0.6 |
0.894 |
0 |
0 |
0 |
0.000 |
70 |
|
[NH2]N:13 |
1 |
1 |
117 |
cf |
N |
x,y,z |
1_555 |
5 |
3 |
1307 |
54.2 |
0.5 |
0.810 |
0 |
0 |
0 |
0.000 |
71 |
|
[NH2]B:13 |
1 |
1 |
117 |
cf |
B |
x,y,z |
1_555 |
6 |
3 |
1352 |
53.4 |
0.6 |
0.856 |
0 |
0 |
0 |
0.000 |
72 |
|
[NH2]P:13 |
1 |
1 |
117 |
cf |
P |
x,y,z |
1_555 |
5 |
2 |
1413 |
53.0 |
0.5 |
0.820 |
0 |
0 |
0 |
0.000 |
73 |
|
[NH2]D:13 |
1 |
1 |
117 |
cf |
D |
x,y,z |
1_555 |
6 |
2 |
1347 |
52.8 |
0.5 |
0.863 |
0 |
0 |
0 |
0.000 |
74 |
|
[NH2]F:13 |
1 |
1 |
117 |
cf |
F |
x,y,z |
1_555 |
6 |
3 |
1361 |
48.0 |
0.6 |
0.888 |
0 |
0 |
0 |
0.000 |
Average: |
54.8 |
0.6 |
0.848 |
0 |
0 |
0 |
0.000 |
32 |
75 |
|
[ACE]F:0 |
3 |
1 |
171 |
◊ |
K |
x,y,z |
1_555 |
5 |
2 |
5901 |
58.7 |
-0.3 |
0.739 |
0 |
0 |
0 |
0.009 |
33 |
76 |
|
[NH2]J:13 |
1 |
1 |
117 |
cf |
J |
x,y,z |
1_555 |
7 |
4 |
1366 |
58.6 |
0.7 |
0.842 |
0 |
0 |
0 |
0.000 |
77 |
|
[NH2]L:13 |
1 |
1 |
117 |
cf |
L |
x,y,z |
1_555 |
6 |
3 |
1392 |
56.1 |
0.9 |
0.899 |
0 |
0 |
0 |
0.000 |
Average: |
57.4 |
0.8 |
0.871 |
0 |
0 |
0 |
0.000 |
34 |
78 |
|
[ACE]P:0 |
3 |
1 |
171 |
◊ |
C |
x,-y,-z |
4_555 |
12 |
6 |
5721 |
57.1 |
-0.3 |
0.786 |
1 |
0 |
0 |
0.015 |
35 |
79 |
|
[ACE]T:0 |
3 |
1 |
172 |
cf |
T |
x,y,z |
1_555 |
7 |
3 |
1370 |
57.0 |
0.0 |
0.904 |
1 |
0 |
0 |
0.041 |
80 |
|
[ACE]F:0 |
3 |
1 |
171 |
cf |
F |
x,y,z |
1_555 |
6 |
2 |
1361 |
55.2 |
0.2 |
0.906 |
0 |
0 |
0 |
0.041 |
Average: |
56.1 |
0.1 |
0.905 |
1 |
0 |
0 |
0.041 |
36 |
81 |
|
[ACE]N:0 |
3 |
1 |
171 |
cf |
N |
x,y,z |
1_555 |
8 |
3 |
1307 |
56.4 |
0.0 |
0.911 |
0 |
0 |
0 |
0.000 |
37 |
82 |
|
[ACE]L:0 |
3 |
1 |
173 |
cf |
L |
x,y,z |
1_555 |
8 |
2 |
1392 |
55.8 |
-0.1 |
0.892 |
1 |
0 |
0 |
0.045 |
83 |
|
[ACE]P:0 |
3 |
1 |
171 |
cf |
P |
x,y,z |
1_555 |
7 |
2 |
1413 |
50.8 |
0.0 |
0.907 |
0 |
0 |
0 |
0.045 |
Average: |
53.3 |
-0.1 |
0.899 |
1 |
0 |
0 |
0.045 |
38 |
84 |
|
[ACE]J:0 |
3 |
1 |
171 |
cf |
J |
x,y,z |
1_555 |
6 |
2 |
1366 |
55.5 |
-0.0 |
0.889 |
1 |
0 |
0 |
0.036 |
85 |
|
[ACE]B:0 |
3 |
1 |
172 |
cf |
B |
x,y,z |
1_555 |
8 |
2 |
1352 |
55.4 |
0.0 |
0.903 |
1 |
0 |
0 |
0.036 |
Average: |
55.5 |
-0.0 |
0.896 |
1 |
0 |
0 |
0.036 |
39 |
86 |
|
[ACE]H:0 |
3 |
1 |
173 |
cf |
H |
x,y,z |
1_555 |
7 |
2 |
1296 |
54.9 |
0.0 |
0.894 |
1 |
0 |
0 |
0.033 |
40 |
87 |
|
[ACE]R:0 |
3 |
1 |
172 |
cf |
R |
x,y,z |
1_555 |
6 |
2 |
1316 |
54.7 |
-0.1 |
0.899 |
1 |
0 |
0 |
0.043 |
41 |
88 |
|
[ACE]V:0 |
3 |
1 |
172 |
cf |
V |
x,y,z |
1_555 |
8 |
2 |
1347 |
54.4 |
-0.1 |
0.915 |
0 |
0 |
0 |
0.004 |
42 |
89 |
|
[ACE]X:0 |
3 |
1 |
173 |
cf |
X |
x,y,z |
1_555 |
8 |
3 |
1310 |
53.8 |
0.1 |
0.911 |
0 |
0 |
0 |
0.000 |
43 |
90 |
|
[ACE]D:0 |
3 |
1 |
171 |
cf |
D |
x,y,z |
1_555 |
7 |
2 |
1347 |
53.5 |
-0.0 |
0.910 |
0 |
0 |
0 |
0.000 |
44 |
91 |
|
[NH2]V:13 |
1 |
1 |
117 |
cf |
V |
x,y,z |
1_555 |
5 |
2 |
1347 |
53.4 |
0.4 |
0.812 |
0 |
0 |
0 |
0.000 |
45 |
92 |
|
D |
7 |
3 |
1347 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
5724 |
50.5 |
-0.8 |
0.456 |
0 |
0 |
0 |
0.000 |
93 |
|
J |
5 |
2 |
1366 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5789 |
25.9 |
-0.3 |
0.486 |
0 |
0 |
0 |
0.000 |
Average: |
38.2 |
-0.6 |
0.471 |
0 |
0 |
0 |
0.000 |
46 |
94 |
|
[CL]X:101 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
9 |
3 |
1310 |
50.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.632 |
47 |
95 |
|
[ACE]N:0 |
3 |
1 |
171 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
5789 |
47.5 |
0.1 |
0.817 |
1 |
0 |
0 |
0.009 |
48 |
96 |
|
F |
4 |
3 |
1361 |
◊ |
Q |
x,y,z |
1_555 |
4 |
2 |
5417 |
46.2 |
-0.3 |
0.411 |
0 |
0 |
0 |
0.000 |
97 |
|
X |
6 |
3 |
1310 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
5870 |
39.7 |
-0.4 |
0.373 |
0 |
0 |
0 |
0.000 |
98 |
|
T |
3 |
3 |
1370 |
◊ |
W |
x-1/2,y-1/2,z |
5_445 |
3 |
1 |
5609 |
31.5 |
-0.1 |
0.441 |
0 |
0 |
0 |
0.000 |
Average: |
39.1 |
-0.3 |
0.408 |
0 |
0 |
0 |
0.000 |
49 |
99 |
|
[ACE]L:0 |
3 |
1 |
173 |
◊ |
K |
x,y,z |
1_555 |
7 |
3 |
5901 |
43.8 |
-0.6 |
0.739 |
0 |
0 |
0 |
0.050 |
100 |
|
[ACE]P:0 |
1 |
1 |
171 |
◊ |
O |
x,y,z |
1_555 |
2 |
2 |
5738 |
6.9 |
-0.0 |
0.710 |
0 |
0 |
0 |
0.050 |
Average: |
25.4 |
-0.3 |
0.725 |
0 |
0 |
0 |
0.050 |
50 |
101 |
|
[NH2]B:13 |
1 |
1 |
117 |
◊ |
G |
-x,y,-z-1/2 |
3_554 |
7 |
3 |
5613 |
35.7 |
0.2 |
0.715 |
0 |
0 |
0 |
0.000 |
102 |
|
[NH2]D:13 |
1 |
1 |
117 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
5724 |
31.0 |
0.3 |
0.764 |
0 |
0 |
0 |
0.000 |
Average: |
33.4 |
0.3 |
0.740 |
0 |
0 |
0 |
0.000 |
51 |
103 |
|
L |
7 |
2 |
1392 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
5738 |
34.5 |
-1.0 |
0.358 |
0 |
0 |
0 |
0.000 |
52 |
104 |
|
P |
7 |
2 |
1413 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
5599 |
32.5 |
-0.9 |
0.417 |
0 |
0 |
0 |
0.000 |
53 |
105 |
|
Q |
5 |
2 |
5417 |
◊ |
Q |
-x,y,-z-1/2 |
3_554 |
5 |
2 |
5417 |
32.2 |
0.9 |
0.834 |
0 |
0 |
0 |
0.000 |
106 |
|
O |
3 |
2 |
5738 |
◊ |
E |
x-1/2,-y-1/2,-z |
8_445 |
5 |
2 |
5870 |
19.8 |
-0.1 |
0.614 |
0 |
0 |
0 |
0.000 |
Average: |
26.0 |
0.4 |
0.724 |
0 |
0 |
0 |
0.000 |
54 |
107 |
|
[CL]X:101 |
1 |
1 |
125 |
◊ |
X |
-x+1,y,-z-1/2 |
3_654 |
3 |
1 |
1310 |
29.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.331 |
55 |
108 |
|
[CL]C:201 |
1 |
1 |
125 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
5609 |
28.2 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.000 |
56 |
109 |
|
[NH2]F:13 |
1 |
1 |
117 |
◊ |
Q |
x,y,z |
1_555 |
5 |
2 |
5417 |
27.2 |
0.1 |
0.669 |
0 |
0 |
0 |
0.000 |
110 |
|
[NH2]X:13 |
1 |
1 |
117 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
5870 |
11.4 |
-0.0 |
0.631 |
0 |
0 |
0 |
0.000 |
111 |
|
[NH2]H:13 |
1 |
1 |
117 |
◊ |
C |
-x+1/2,y-1/2,-z-1/2 |
7_544 |
3 |
1 |
5721 |
9.4 |
-0.0 |
0.712 |
0 |
0 |
0 |
0.000 |
112 |
|
[NH2]L:13 |
1 |
1 |
117 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
5738 |
7.6 |
-0.0 |
0.685 |
0 |
0 |
0 |
0.000 |
Average: |
13.9 |
-0.0 |
0.675 |
0 |
0 |
0 |
0.000 |
57 |
113 |
|
[NH2]F:13 |
1 |
1 |
117 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
5870 |
20.5 |
1.0 |
0.949 |
0 |
0 |
0 |
0.000 |
58 |
114 |
|
[NH2]V:13 |
1 |
1 |
117 |
◊ |
U |
x,y,z |
1_555 |
2 |
1 |
5594 |
19.6 |
0.3 |
0.848 |
0 |
0 |
0 |
0.000 |
59 |
115 |
|
[ACE]B:0 |
2 |
1 |
172 |
◊ |
M |
x,y,z |
1_555 |
3 |
3 |
5599 |
18.1 |
0.4 |
0.843 |
1 |
0 |
0 |
0.000 |
60 |
116 |
|
[CL]X:101 |
1 |
1 |
125 |
◊ |
W |
x,y,z |
1_555 |
2 |
1 |
5609 |
17.2 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.102 |
61 |
117 |
|
[ACE]R:0 |
3 |
1 |
172 |
◊ |
Q |
x,y,z |
1_555 |
5 |
2 |
5417 |
16.3 |
-0.2 |
0.764 |
0 |
0 |
0 |
0.018 |
62 |
118 |
|
[ACE]V:0 |
2 |
1 |
172 |
◊ |
U |
x,y,z |
1_555 |
4 |
2 |
5594 |
15.9 |
-0.3 |
0.722 |
0 |
0 |
0 |
0.026 |
63 |
119 |
|
R |
2 |
1 |
1316 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
1296 |
14.2 |
-0.5 |
0.504 |
0 |
0 |
0 |
0.020 |
120 |
|
X |
2 |
1 |
1310 |
◊ |
X |
-x+1,y,-z-1/2 |
3_654 |
2 |
1 |
1310 |
14.1 |
-0.5 |
0.517 |
0 |
0 |
0 |
0.020 |
121 |
|
N |
2 |
1 |
1307 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
1352 |
6.5 |
-0.2 |
0.626 |
0 |
0 |
0 |
0.020 |
Average: |
11.6 |
-0.4 |
0.549 |
0 |
0 |
0 |
0.020 |
64 |
122 |
|
[NH2]V:13 |
1 |
1 |
117 |
◊ |
K |
x-1/2,-y-1/2,-z |
8_445 |
2 |
2 |
5901 |
11.9 |
0.1 |
0.729 |
0 |
0 |
0 |
0.000 |
65 |
123 |
|
[CL]X:101 |
1 |
1 |
125 |
◊ |
[CL]X:101 |
-x+1,y,-z-1/2 |
3_654 |
1 |
1 |
125 |
9.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.086 |
66 |
124 |
|
[NH2]N:13 |
1 |
1 |
117 |
◊ |
M |
x,y,z |
1_555 |
1 |
1 |
5599 |
9.2 |
0.5 |
0.965 |
0 |
0 |
0 |
0.000 |
125 |
|
[NH2]X:13 |
1 |
1 |
117 |
◊ |
W |
x,y,z |
1_555 |
1 |
1 |
5609 |
2.9 |
-0.0 |
0.701 |
0 |
0 |
0 |
0.000 |
126 |
|
[NH2]H:13 |
1 |
1 |
117 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
5613 |
1.5 |
0.0 |
0.798 |
0 |
0 |
0 |
0.000 |
Average: |
4.5 |
0.2 |
0.821 |
0 |
0 |
0 |
0.000 |
67 |
127 |
|
[ACE]D:0 |
1 |
1 |
171 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
5721 |
9.0 |
-0.1 |
0.691 |
0 |
0 |
0 |
0.005 |
68 |
128 |
|
[ACE]H:0 |
2 |
1 |
173 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
5613 |
7.4 |
-0.0 |
0.783 |
0 |
0 |
0 |
0.002 |
69 |
129 |
|
[ACE]B:0 |
2 |
1 |
172 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
5789 |
5.1 |
0.0 |
0.844 |
0 |
0 |
0 |
0.003 |
130 |
|
[ACE]J:0 |
1 |
1 |
171 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
5724 |
1.2 |
-0.0 |
0.602 |
0 |
0 |
0 |
0.003 |
Average: |
3.2 |
-0.0 |
0.723 |
0 |
0 |
0 |
0.003 |
70 |
131 |
|
G |
1 |
1 |
5613 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
5870 |
5.0 |
0.2 |
0.821 |
0 |
0 |
0 |
0.000 |
71 |
132 |
|
[ACE]X:0 |
1 |
1 |
173 |
◊ |
W |
x,y,z |
1_555 |
1 |
1 |
5609 |
4.2 |
-0.0 |
0.718 |
0 |
0 |
0 |
0.001 |
72 |
133 |
|
O |
1 |
1 |
5738 |
◊ |
K |
x-1/2,-y-1/2,-z |
8_445 |
1 |
1 |
5901 |
4.0 |
0.1 |
0.794 |
0 |
0 |
0 |
0.000 |
134 |
|
A |
1 |
1 |
5789 |
◊ |
S |
x-1/2,y+1/2,z |
5_455 |
1 |
1 |
5690 |
3.6 |
0.1 |
0.598 |
0 |
0 |
0 |
0.000 |
Average: |
3.8 |
0.1 |
0.696 |
0 |
0 |
0 |
0.000 |
73 |
135 |
|
[ACE]N:0 |
1 |
1 |
171 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
5599 |
3.2 |
-0.1 |
0.617 |
0 |
0 |
0 |
0.008 |
74 |
136 |
|
[NH2]P:13 |
1 |
1 |
117 |
◊ |
M |
x,y,z |
1_555 |
1 |
1 |
5599 |
2.4 |
0.1 |
0.867 |
0 |
0 |
0 |
0.000 |
75 |
137 |
|
E |
1 |
1 |
5870 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
5721 |
2.3 |
-0.0 |
0.626 |
0 |
0 |
0 |
0.000 |
76 |
138 |
|
[ACE]B:0 |
1 |
1 |
172 |
◊ |
S |
x-1/2,y+1/2,z |
5_455 |
1 |
1 |
5690 |
1.4 |
0.0 |
0.713 |
0 |
0 |
0 |
0.000 |
|