| ## |
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 |
162 |
37 |
13102 |
◊ |
B |
x,y,z |
1_555 |
183 |
45 |
13092 |
1637.9 |
-8.7 |
0.266 |
21 |
5 |
0 |
1.000 |
2 |
|
Q |
155 |
35 |
13158 |
◊ |
P |
x,y,z |
1_555 |
179 |
44 |
13127 |
1570.4 |
-8.1 |
0.289 |
19 |
4 |
0 |
1.000 |
| Average: |
1604.1 |
-8.4 |
0.277 |
20 |
5 |
0 |
1.000 |
| 2 |
3 |
|
I |
175 |
48 |
9872 |
◊ |
H |
x,y,z |
1_555 |
161 |
42 |
13121 |
1589.1 |
-13.5 |
0.278 |
25 |
14 |
0 |
1.000 |
4 |
|
W |
170 |
50 |
9885 |
◊ |
V |
x,y,z |
1_555 |
162 |
42 |
13070 |
1581.1 |
-13.9 |
0.262 |
26 |
17 |
0 |
1.000 |
| Average: |
1585.1 |
-13.7 |
0.270 |
26 |
16 |
0 |
1.000 |
| 3 |
5 |
|
P |
148 |
40 |
13127 |
◊ |
O |
x,y,z |
1_555 |
165 |
43 |
13354 |
1390.0 |
-18.4 |
0.072 |
14 |
1 |
0 |
0.338 |
6 |
|
B |
148 |
40 |
13092 |
◊ |
A |
x,y,z |
1_555 |
169 |
42 |
13424 |
1386.0 |
-17.9 |
0.087 |
13 |
1 |
0 |
0.338 |
| Average: |
1388.0 |
-18.2 |
0.079 |
14 |
1 |
0 |
0.338 |
| 4 |
7 |
|
G |
153 |
40 |
12775 |
◊ |
A |
x,y,z |
1_555 |
137 |
37 |
13424 |
1384.1 |
-15.1 |
0.137 |
13 |
1 |
0 |
0.329 |
8 |
|
U |
157 |
40 |
12783 |
◊ |
O |
x,y,z |
1_555 |
138 |
38 |
13354 |
1379.2 |
-15.3 |
0.138 |
14 |
1 |
0 |
0.329 |
| Average: |
1381.7 |
-15.2 |
0.137 |
14 |
1 |
0 |
0.329 |
| 5 |
9 |
|
U |
138 |
33 |
12783 |
◊ |
T |
x,y,z |
1_555 |
157 |
39 |
12462 |
1382.8 |
-12.9 |
0.165 |
17 |
3 |
0 |
0.317 |
10 |
|
G |
134 |
33 |
12775 |
◊ |
F |
x,y,z |
1_555 |
156 |
39 |
12467 |
1372.3 |
-12.6 |
0.173 |
18 |
3 |
0 |
0.317 |
| Average: |
1377.6 |
-12.8 |
0.169 |
18 |
3 |
0 |
0.317 |
| 6 |
11 |
|
L |
150 |
37 |
11852 |
◊ |
V |
x,y,z |
1_555 |
135 |
34 |
13070 |
1350.2 |
-7.4 |
0.405 |
19 |
4 |
0 |
0.627 |
12 |
|
Z |
157 |
38 |
11865 |
◊ |
H |
x,y,z |
1_555 |
135 |
35 |
13121 |
1341.5 |
-7.5 |
0.407 |
18 |
4 |
0 |
0.627 |
| Average: |
1345.9 |
-7.5 |
0.406 |
19 |
4 |
0 |
0.627 |
| 7 |
13 |
|
T |
145 |
34 |
12462 |
◊ |
S |
x,y,z |
1_555 |
146 |
40 |
11953 |
1304.2 |
-13.0 |
0.128 |
16 |
3 |
0 |
0.311 |
14 |
|
F |
147 |
33 |
12467 |
◊ |
E |
x,y,z |
1_555 |
148 |
39 |
11947 |
1298.2 |
-13.5 |
0.113 |
15 |
4 |
0 |
0.311 |
| Average: |
1301.2 |
-13.2 |
0.120 |
16 |
4 |
0 |
0.311 |
| 8 |
15 |
|
S |
133 |
38 |
11953 |
◊ |
R |
x,y,z |
1_555 |
134 |
38 |
12925 |
1303.7 |
-9.1 |
0.215 |
15 |
5 |
0 |
1.000 |
16 |
|
E |
136 |
38 |
11947 |
◊ |
D |
x,y,z |
1_555 |
132 |
40 |
12891 |
1290.5 |
-9.4 |
0.199 |
17 |
4 |
0 |
1.000 |
| Average: |
1297.1 |
-9.2 |
0.207 |
16 |
5 |
0 |
1.000 |
| 9 |
17 |
|
2 |
135 |
39 |
9601 |
◊ |
M |
x,y,z |
1_555 |
129 |
30 |
12456 |
1272.8 |
-6.5 |
0.438 |
21 |
2 |
0 |
1.000 |
18 |
|
N |
133 |
39 |
9625 |
◊ |
1 |
x,y,z |
1_555 |
129 |
30 |
12472 |
1267.1 |
-6.4 |
0.441 |
22 |
2 |
0 |
1.000 |
| Average: |
1270.0 |
-6.5 |
0.440 |
22 |
2 |
0 |
1.000 |
| 10 |
19 |
|
R |
132 |
35 |
12925 |
◊ |
Q |
x,y,z |
1_555 |
143 |
38 |
13158 |
1268.7 |
-10.7 |
0.154 |
16 |
2 |
0 |
0.522 |
20 |
|
D |
128 |
36 |
12891 |
◊ |
C |
x,y,z |
1_555 |
142 |
38 |
13102 |
1260.8 |
-9.9 |
0.167 |
16 |
2 |
0 |
0.522 |
| Average: |
1264.8 |
-10.3 |
0.160 |
16 |
2 |
0 |
0.522 |
| 11 |
21 |
|
K |
105 |
29 |
10345 |
◊ |
W |
x,y,z |
1_555 |
101 |
23 |
9885 |
948.6 |
-0.9 |
0.686 |
13 |
4 |
0 |
0.107 |
22 |
|
Y |
107 |
30 |
10288 |
◊ |
I |
x,y,z |
1_555 |
98 |
23 |
9872 |
944.5 |
-0.7 |
0.686 |
14 |
5 |
0 |
0.107 |
| Average: |
946.6 |
-0.8 |
0.686 |
14 |
5 |
0 |
0.107 |
| 12 |
23 |
|
1 |
94 |
26 |
12472 |
◊ |
Z |
x,y,z |
1_555 |
96 |
29 |
11865 |
923.7 |
-0.7 |
0.565 |
12 |
10 |
0 |
0.113 |
24 |
|
M |
95 |
27 |
12456 |
◊ |
L |
x,y,z |
1_555 |
95 |
29 |
11852 |
915.7 |
-1.1 |
0.549 |
13 |
10 |
0 |
0.113 |
| Average: |
919.7 |
-0.9 |
0.557 |
13 |
10 |
0 |
0.113 |
| 13 |
25 |
|
1 |
86 |
23 |
12472 |
◊ |
H |
x,y,z |
1_555 |
89 |
25 |
13121 |
874.7 |
-10.9 |
0.152 |
3 |
2 |
0 |
0.175 |
26 |
|
M |
87 |
23 |
12456 |
◊ |
V |
x,y,z |
1_555 |
88 |
26 |
13070 |
860.9 |
-11.0 |
0.153 |
4 |
2 |
0 |
0.175 |
| Average: |
867.8 |
-10.9 |
0.153 |
4 |
2 |
0 |
0.175 |
| 14 |
27 |
|
K |
88 |
21 |
10345 |
◊ |
X |
x,y,z |
1_555 |
85 |
19 |
10293 |
779.2 |
-2.9 |
0.459 |
8 |
12 |
0 |
0.118 |
28 |
|
Y |
90 |
21 |
10288 |
◊ |
J |
x,y,z |
1_555 |
82 |
19 |
10252 |
771.7 |
-3.0 |
0.456 |
8 |
11 |
0 |
0.118 |
| Average: |
775.4 |
-3.0 |
0.458 |
8 |
12 |
0 |
0.118 |
| 15 |
29 |
|
Z |
85 |
21 |
11865 |
◊ |
I |
x,y,z |
1_555 |
84 |
20 |
9872 |
709.5 |
-3.5 |
0.421 |
7 |
6 |
0 |
0.117 |
30 |
|
L |
84 |
21 |
11852 |
◊ |
W |
x,y,z |
1_555 |
90 |
21 |
9885 |
709.0 |
-3.4 |
0.437 |
8 |
6 |
0 |
0.117 |
| Average: |
709.3 |
-3.4 |
0.429 |
8 |
6 |
0 |
0.117 |
| 16 |
31 |
|
L |
70 |
23 |
11852 |
◊ |
K |
x,y,z |
1_555 |
79 |
25 |
10345 |
693.1 |
-2.3 |
0.403 |
13 |
5 |
0 |
0.132 |
32 |
|
Z |
74 |
23 |
11865 |
◊ |
Y |
x,y,z |
1_555 |
79 |
24 |
10288 |
692.4 |
-2.5 |
0.399 |
14 |
5 |
0 |
0.132 |
| Average: |
692.7 |
-2.4 |
0.401 |
14 |
5 |
0 |
0.132 |
| 17 |
33 |
|
V |
61 |
17 |
13070 |
◊ |
O |
x,y,z |
1_555 |
78 |
20 |
13354 |
690.3 |
-2.8 |
0.567 |
11 |
3 |
0 |
0.041 |
34 |
|
H |
62 |
17 |
13121 |
◊ |
A |
x,y,z |
1_555 |
80 |
22 |
13424 |
686.9 |
-3.0 |
0.550 |
11 |
3 |
0 |
0.041 |
| Average: |
688.6 |
-2.9 |
0.559 |
11 |
3 |
0 |
0.041 |
| 18 |
35 |
|
X |
77 |
19 |
10293 |
◊ |
J |
x,y,z |
1_555 |
73 |
19 |
10252 |
658.5 |
-3.0 |
0.402 |
11 |
2 |
0 |
0.059 |
| 19 |
36 |
|
H |
64 |
16 |
13121 |
◊ |
G |
x,y,z |
1_555 |
68 |
17 |
12775 |
646.6 |
-0.6 |
0.603 |
10 |
10 |
0 |
0.028 |
37 |
|
V |
64 |
15 |
13070 |
◊ |
U |
x,y,z |
1_555 |
68 |
17 |
12783 |
645.5 |
-0.9 |
0.582 |
10 |
9 |
0 |
0.028 |
| Average: |
646.1 |
-0.8 |
0.592 |
10 |
10 |
0 |
0.028 |
| 20 |
38 |
|
Y |
67 |
23 |
10288 |
◊ |
X |
x,y,z |
1_555 |
60 |
18 |
10293 |
626.5 |
-1.3 |
0.547 |
8 |
4 |
0 |
0.080 |
39 |
|
K |
65 |
23 |
10345 |
◊ |
J |
x,y,z |
1_555 |
60 |
18 |
10252 |
622.2 |
-2.6 |
0.428 |
6 |
3 |
0 |
0.080 |
| Average: |
624.3 |
-1.9 |
0.487 |
7 |
4 |
0 |
0.080 |
| 21 |
40 |
|
N |
75 |
16 |
9625 |
◊ |
2 |
x,y,z |
1_555 |
72 |
16 |
9601 |
620.7 |
-3.8 |
0.406 |
12 |
4 |
0 |
0.056 |
| 22 |
41 |
|
N |
62 |
19 |
9625 |
◊ |
M |
x,y,z |
1_555 |
73 |
21 |
12456 |
595.8 |
-2.3 |
0.514 |
6 |
1 |
0 |
0.059 |
42 |
|
2 |
62 |
20 |
9601 |
◊ |
1 |
x,y,z |
1_555 |
71 |
20 |
12472 |
581.9 |
-2.2 |
0.508 |
6 |
1 |
0 |
0.059 |
| Average: |
588.9 |
-2.3 |
0.511 |
6 |
1 |
0 |
0.059 |
| 23 |
43 |
|
X |
56 |
23 |
10293 |
◊ |
W |
x,y,z |
1_555 |
61 |
24 |
9885 |
595.3 |
-4.3 |
0.267 |
9 |
3 |
0 |
0.128 |
44 |
|
J |
56 |
23 |
10252 |
◊ |
I |
x,y,z |
1_555 |
68 |
25 |
9872 |
590.6 |
-4.5 |
0.288 |
9 |
4 |
0 |
0.128 |
| Average: |
592.9 |
-4.4 |
0.278 |
9 |
4 |
0 |
0.128 |
| 24 |
45 |
|
M |
68 |
19 |
12456 |
◊ |
E |
x,y,z |
1_555 |
57 |
14 |
11947 |
589.5 |
-3.6 |
0.391 |
8 |
2 |
0 |
0.036 |
46 |
|
1 |
68 |
19 |
12472 |
◊ |
S |
x,y,z |
1_555 |
55 |
14 |
11953 |
586.9 |
-3.7 |
0.383 |
7 |
2 |
0 |
0.036 |
| Average: |
588.2 |
-3.7 |
0.387 |
8 |
2 |
0 |
0.036 |
| 25 |
47 |
|
X |
55 |
14 |
10293 |
◊ |
P |
x,y,z |
1_555 |
51 |
12 |
13127 |
531.3 |
0.4 |
0.542 |
10 |
4 |
0 |
0.000 |
48 |
|
J |
54 |
14 |
10252 |
◊ |
B |
x,y,z |
1_555 |
50 |
12 |
13092 |
529.6 |
0.6 |
0.558 |
11 |
4 |
0 |
0.000 |
| Average: |
530.4 |
0.5 |
0.550 |
11 |
4 |
0 |
0.000 |
| 26 |
49 |
|
Z |
57 |
15 |
11865 |
◊ |
R |
x,y,z |
1_555 |
62 |
16 |
12925 |
530.9 |
1.1 |
0.699 |
8 |
3 |
0 |
0.015 |
50 |
|
L |
55 |
14 |
11852 |
◊ |
D |
x,y,z |
1_555 |
60 |
16 |
12891 |
508.9 |
0.7 |
0.671 |
10 |
2 |
0 |
0.015 |
| Average: |
519.9 |
0.9 |
0.685 |
9 |
3 |
0 |
0.015 |
| 27 |
51 |
|
I |
59 |
16 |
9872 |
◊ |
A |
x,y,z |
1_555 |
44 |
13 |
13424 |
491.6 |
-2.3 |
0.533 |
6 |
1 |
0 |
0.025 |
52 |
|
W |
55 |
16 |
9885 |
◊ |
O |
x,y,z |
1_555 |
44 |
12 |
13354 |
491.5 |
-2.5 |
0.492 |
5 |
1 |
0 |
0.025 |
| Average: |
491.5 |
-2.4 |
0.512 |
6 |
1 |
0 |
0.025 |
| 28 |
53 |
|
I |
48 |
11 |
9872 |
◊ |
B |
x,y,z |
1_555 |
56 |
13 |
13092 |
490.1 |
-2.7 |
0.424 |
4 |
0 |
0 |
0.000 |
54 |
|
W |
47 |
11 |
9885 |
◊ |
P |
x,y,z |
1_555 |
55 |
13 |
13127 |
488.6 |
-2.0 |
0.481 |
5 |
0 |
0 |
0.000 |
| Average: |
489.3 |
-2.3 |
0.453 |
5 |
0 |
0 |
0.000 |
| 29 |
55 |
|
N |
51 |
17 |
9625 |
◊ |
H |
x,y,z |
1_555 |
51 |
19 |
13121 |
470.1 |
-1.3 |
0.622 |
10 |
5 |
0 |
0.082 |
56 |
|
2 |
48 |
17 |
9601 |
◊ |
V |
x,y,z |
1_555 |
54 |
20 |
13070 |
468.9 |
-1.2 |
0.637 |
9 |
5 |
0 |
0.082 |
| Average: |
469.5 |
-1.2 |
0.630 |
10 |
5 |
0 |
0.082 |
| 30 |
57 |
|
2 |
46 |
14 |
9601 |
◊ |
T |
x,y,z |
1_555 |
47 |
11 |
12462 |
422.7 |
-3.2 |
0.375 |
4 |
1 |
0 |
0.000 |
58 |
|
N |
48 |
14 |
9625 |
◊ |
F |
x,y,z |
1_555 |
42 |
10 |
12467 |
419.1 |
-3.2 |
0.370 |
3 |
1 |
0 |
0.000 |
| Average: |
420.9 |
-3.2 |
0.373 |
4 |
1 |
0 |
0.000 |
| 31 |
59 |
|
P |
46 |
16 |
13127 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
52 |
14 |
12891 |
417.1 |
-1.1 |
0.537 |
3 |
1 |
0 |
0.000 |
| 32 |
60 |
|
X |
40 |
9 |
10293 |
◊ |
Q |
x,y,z |
1_555 |
45 |
12 |
13158 |
404.2 |
-3.0 |
0.239 |
6 |
4 |
0 |
0.025 |
61 |
|
J |
42 |
10 |
10252 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
13102 |
400.9 |
-2.7 |
0.261 |
7 |
4 |
0 |
0.025 |
| Average: |
402.6 |
-2.9 |
0.250 |
7 |
4 |
0 |
0.025 |
| 33 |
62 |
|
K |
37 |
10 |
10345 |
◊ |
D |
x,y,z |
1_555 |
42 |
11 |
12891 |
399.6 |
-2.3 |
0.431 |
5 |
8 |
0 |
0.024 |
63 |
|
Y |
37 |
10 |
10288 |
◊ |
R |
x,y,z |
1_555 |
44 |
11 |
12925 |
397.7 |
-2.5 |
0.421 |
4 |
8 |
0 |
0.024 |
| Average: |
398.7 |
-2.4 |
0.426 |
5 |
8 |
0 |
0.024 |
| 34 |
64 |
|
N |
45 |
12 |
9625 |
◊ |
G |
x,y,z |
1_555 |
46 |
13 |
12775 |
396.5 |
-2.3 |
0.421 |
3 |
2 |
0 |
0.017 |
65 |
|
2 |
46 |
12 |
9601 |
◊ |
U |
x,y,z |
1_555 |
47 |
13 |
12783 |
392.1 |
-2.4 |
0.416 |
3 |
2 |
0 |
0.017 |
| Average: |
394.3 |
-2.3 |
0.419 |
3 |
2 |
0 |
0.017 |
| 35 |
66 |
|
1 |
49 |
12 |
12472 |
◊ |
T |
x,y,z |
1_555 |
47 |
15 |
12462 |
391.2 |
-0.4 |
0.661 |
7 |
6 |
0 |
0.000 |
67 |
|
M |
44 |
12 |
12456 |
◊ |
F |
x,y,z |
1_555 |
43 |
14 |
12467 |
381.1 |
-0.4 |
0.652 |
8 |
6 |
0 |
0.000 |
| Average: |
386.2 |
-0.4 |
0.657 |
8 |
6 |
0 |
0.000 |
| 36 |
68 |
|
Z |
33 |
7 |
11865 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
11953 |
344.0 |
0.6 |
0.563 |
4 |
1 |
0 |
0.005 |
69 |
|
L |
32 |
7 |
11852 |
◊ |
E |
x,y,z |
1_555 |
44 |
12 |
11947 |
342.6 |
0.7 |
0.561 |
3 |
1 |
0 |
0.005 |
| Average: |
343.3 |
0.6 |
0.562 |
4 |
1 |
0 |
0.005 |
| 37 |
70 |
|
K |
31 |
14 |
10345 |
◊ |
C |
x,y,z |
1_555 |
33 |
10 |
13102 |
298.0 |
2.0 |
0.774 |
6 |
8 |
0 |
0.009 |
71 |
|
Y |
30 |
14 |
10288 |
◊ |
Q |
x,y,z |
1_555 |
34 |
9 |
13158 |
288.4 |
1.8 |
0.761 |
7 |
8 |
0 |
0.009 |
| Average: |
293.2 |
1.9 |
0.768 |
7 |
8 |
0 |
0.009 |
| 38 |
72 |
|
U |
29 |
9 |
12783 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
10 |
13424 |
290.2 |
2.1 |
0.812 |
1 |
1 |
0 |
0.000 |
| 39 |
73 |
|
U |
34 |
12 |
12783 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
28 |
12 |
12775 |
241.5 |
0.0 |
0.572 |
1 |
0 |
0 |
0.000 |
| 40 |
74 |
|
[04D]4:5 |
12 |
1 |
375 |
cf |
Y |
x,y,z |
1_555 |
43 |
16 |
10288 |
231.8 |
1.8 |
0.484 |
3 |
0 |
0 |
0.000 |
75 |
|
[04D]3:5 |
12 |
1 |
375 |
cf |
K |
x,y,z |
1_555 |
42 |
14 |
10345 |
230.5 |
1.8 |
0.486 |
4 |
0 |
0 |
0.000 |
| Average: |
231.1 |
1.8 |
0.485 |
4 |
0 |
0 |
0.000 |
| 41 |
76 |
|
R |
27 |
9 |
12925 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
14 |
5 |
13092 |
217.8 |
-1.3 |
0.230 |
3 |
2 |
0 |
0.000 |
| 42 |
77 |
|
4 |
20 |
3 |
596 |
◊ |
Y |
x,y,z |
1_555 |
25 |
11 |
10288 |
208.4 |
-3.1 |
0.605 |
4 |
0 |
0 |
0.000 |
78 |
|
3 |
19 |
3 |
597 |
◊ |
K |
x,y,z |
1_555 |
25 |
11 |
10345 |
203.7 |
-2.9 |
0.609 |
4 |
0 |
0 |
0.000 |
| Average: |
206.1 |
-3.0 |
0.607 |
4 |
0 |
0 |
0.000 |
| 43 |
79 |
|
T |
25 |
10 |
12462 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
23 |
8 |
12467 |
192.6 |
0.7 |
0.700 |
1 |
0 |
0 |
0.000 |
| 44 |
80 |
|
E |
15 |
6 |
11947 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13092 |
144.4 |
0.2 |
0.532 |
3 |
0 |
0 |
0.021 |
81 |
|
S |
17 |
6 |
11953 |
◊ |
P |
x,y,z |
1_555 |
13 |
4 |
13127 |
143.4 |
0.2 |
0.557 |
3 |
0 |
0 |
0.021 |
| Average: |
143.9 |
0.2 |
0.545 |
3 |
0 |
0 |
0.021 |
| 45 |
82 |
|
T |
14 |
5 |
12462 |
◊ |
P |
x,y,z |
1_555 |
16 |
4 |
13127 |
137.6 |
1.0 |
0.760 |
4 |
0 |
0 |
0.010 |
83 |
|
F |
14 |
5 |
12467 |
◊ |
B |
x,y,z |
1_555 |
17 |
4 |
13092 |
132.6 |
1.0 |
0.764 |
4 |
0 |
0 |
0.010 |
| Average: |
135.1 |
1.0 |
0.762 |
4 |
0 |
0 |
0.010 |
| 46 |
84 |
|
3 |
11 |
2 |
597 |
◊ |
L |
x,y,z |
1_555 |
22 |
9 |
11852 |
137.3 |
-3.0 |
0.500 |
1 |
0 |
0 |
0.000 |
85 |
|
4 |
11 |
2 |
596 |
◊ |
Z |
x,y,z |
1_555 |
22 |
9 |
11865 |
136.2 |
-2.8 |
0.514 |
1 |
0 |
0 |
0.000 |
| Average: |
136.8 |
-2.9 |
0.507 |
1 |
0 |
0 |
0.000 |
| 47 |
86 |
|
U |
13 |
3 |
12783 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
13127 |
134.4 |
-2.6 |
0.158 |
1 |
0 |
0 |
0.041 |
87 |
|
G |
13 |
3 |
12775 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
13092 |
128.7 |
-2.4 |
0.162 |
1 |
0 |
0 |
0.041 |
| Average: |
131.6 |
-2.5 |
0.160 |
1 |
0 |
0 |
0.041 |
| 48 |
88 |
|
T |
15 |
4 |
12462 |
◊ |
O |
x,y,z |
1_555 |
17 |
4 |
13354 |
127.6 |
-1.7 |
0.417 |
1 |
0 |
0 |
0.032 |
89 |
|
F |
15 |
4 |
12467 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13424 |
126.3 |
-1.6 |
0.422 |
1 |
0 |
0 |
0.032 |
| Average: |
126.9 |
-1.6 |
0.419 |
1 |
0 |
0 |
0.032 |
| 49 |
90 |
|
T |
16 |
5 |
12462 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
5 |
12775 |
115.1 |
-0.0 |
0.609 |
1 |
0 |
0 |
0.000 |
| 50 |
91 |
|
1 |
9 |
3 |
12472 |
◊ |
G |
x,y,z |
1_555 |
10 |
5 |
12775 |
99.9 |
1.8 |
0.838 |
1 |
1 |
0 |
0.000 |
92 |
|
M |
9 |
3 |
12456 |
◊ |
U |
x,y,z |
1_555 |
11 |
5 |
12783 |
93.0 |
1.5 |
0.816 |
0 |
0 |
0 |
0.000 |
| Average: |
96.4 |
1.6 |
0.827 |
1 |
1 |
0 |
0.000 |
| 51 |
93 |
|
R |
15 |
5 |
12925 |
◊ |
P |
x,y,z |
1_555 |
10 |
2 |
13127 |
99.3 |
0.5 |
0.684 |
0 |
1 |
0 |
0.000 |
94 |
|
D |
15 |
5 |
12891 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
13092 |
94.4 |
0.4 |
0.664 |
0 |
1 |
0 |
0.000 |
| Average: |
96.9 |
0.5 |
0.674 |
0 |
1 |
0 |
0.000 |
| 52 |
95 |
|
T |
10 |
3 |
12462 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
14 |
4 |
11947 |
98.5 |
-1.1 |
0.385 |
0 |
0 |
0 |
0.000 |
| 53 |
96 |
|
Y |
10 |
3 |
10288 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
13121 |
91.2 |
-1.8 |
0.189 |
0 |
0 |
0 |
0.009 |
97 |
|
K |
9 |
3 |
10345 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13070 |
87.1 |
-1.7 |
0.226 |
0 |
0 |
0 |
0.009 |
| Average: |
89.2 |
-1.7 |
0.208 |
0 |
0 |
0 |
0.009 |
| 54 |
98 |
|
Q |
14 |
4 |
13158 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13354 |
90.9 |
-0.9 |
0.432 |
0 |
0 |
0 |
0.008 |
99 |
|
C |
16 |
4 |
13102 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
13424 |
86.1 |
-1.0 |
0.423 |
0 |
0 |
0 |
0.008 |
| Average: |
88.5 |
-0.9 |
0.427 |
0 |
0 |
0 |
0.008 |
| 55 |
100 |
|
[04D]4:5 |
8 |
1 |
375 |
c |
4 |
x,y,z |
1_555 |
6 |
2 |
596 |
77.8 |
0.5 |
0.531 |
0 |
0 |
0 |
0.000 |
101 |
|
[04D]3:5 |
9 |
1 |
375 |
c |
3 |
x,y,z |
1_555 |
7 |
2 |
597 |
77.6 |
0.5 |
0.514 |
0 |
0 |
0 |
0.000 |
| Average: |
77.7 |
0.5 |
0.523 |
0 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[ACE]4:1 |
3 |
1 |
171 |
cf |
4 |
x,y,z |
1_555 |
7 |
2 |
596 |
65.3 |
-1.0 |
0.884 |
1 |
0 |
0 |
0.100 |
103 |
|
[ACE]3:1 |
3 |
1 |
171 |
cf |
3 |
x,y,z |
1_555 |
8 |
2 |
597 |
65.2 |
-1.0 |
0.893 |
1 |
0 |
0 |
0.100 |
| Average: |
65.2 |
-1.0 |
0.888 |
1 |
0 |
0 |
0.100 |
| 57 |
104 |
|
V |
8 |
2 |
13070 |
◊ |
P |
x,y,z |
1_555 |
7 |
3 |
13127 |
64.6 |
0.5 |
0.702 |
0 |
0 |
0 |
0.000 |
105 |
|
H |
8 |
2 |
13121 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
13092 |
55.9 |
0.6 |
0.747 |
0 |
0 |
0 |
0.000 |
| Average: |
60.3 |
0.6 |
0.724 |
0 |
0 |
0 |
0.000 |
| 58 |
106 |
|
S |
6 |
3 |
11953 |
◊ |
O |
x,y,z |
1_555 |
7 |
2 |
13354 |
55.0 |
-0.3 |
0.435 |
1 |
0 |
0 |
0.011 |
107 |
|
E |
6 |
2 |
11947 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
13424 |
54.7 |
-0.4 |
0.373 |
1 |
0 |
0 |
0.011 |
| Average: |
54.8 |
-0.3 |
0.404 |
1 |
0 |
0 |
0.011 |
| 59 |
108 |
|
[MG]I:202 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
11 |
7 |
9872 |
53.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.181 |
| 60 |
109 |
|
[MG]D:301 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
13 |
7 |
11852 |
51.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.205 |
| 61 |
110 |
|
[MG]L:201 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
10 |
6 |
11852 |
51.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.232 |
| 62 |
111 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
3 |
3 |
12775 |
49.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.110 |
| 63 |
112 |
|
[MG]N:201 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9625 |
47.9 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.273 |
| 64 |
113 |
|
R |
5 |
2 |
12925 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13354 |
47.3 |
1.1 |
0.799 |
2 |
0 |
0 |
0.000 |
114 |
|
D |
4 |
2 |
12891 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
13424 |
43.3 |
1.1 |
0.808 |
1 |
0 |
0 |
0.000 |
| Average: |
45.3 |
1.1 |
0.803 |
2 |
0 |
0 |
0.000 |
| 65 |
115 |
|
[ACE]4:1 |
3 |
1 |
171 |
◊ |
Z |
x,y,z |
1_555 |
7 |
3 |
11865 |
45.9 |
-0.5 |
0.535 |
0 |
0 |
0 |
0.000 |
116 |
|
[ACE]3:1 |
3 |
1 |
171 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
11852 |
43.8 |
-0.5 |
0.532 |
0 |
0 |
0 |
0.000 |
| Average: |
44.9 |
-0.5 |
0.534 |
0 |
0 |
0 |
0.000 |
| 66 |
117 |
|
U |
5 |
2 |
12783 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
5 |
12467 |
41.4 |
0.3 |
0.645 |
0 |
0 |
0 |
0.000 |
| 67 |
118 |
|
[MG]K:301 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10345 |
40.5 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.101 |
| 68 |
119 |
|
[MG]H:301 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
9 |
6 |
13121 |
40.2 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.258 |
| 69 |
120 |
|
[MG]I:201 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
6 |
3 |
9872 |
39.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.099 |
| 70 |
121 |
|
[MG]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
6 |
4 |
12467 |
38.3 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.100 |
| 71 |
122 |
|
[MG]F:302 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
10 |
6 |
12775 |
35.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.046 |
| 72 |
123 |
|
[MG]F:302 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
12467 |
30.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.037 |
| 73 |
124 |
|
[MG]D:301 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
12891 |
30.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.006 |
| 74 |
125 |
|
[MG]H:301 |
1 |
1 |
98 |
◊ |
Z |
x,y,z |
1_555 |
4 |
1 |
11865 |
28.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.115 |
| 75 |
126 |
|
[MG]K:301 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
3 |
1 |
9885 |
27.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.020 |
| 76 |
127 |
|
[MG]N:201 |
1 |
1 |
98 |
◊ |
1 |
x,y,z |
1_555 |
2 |
2 |
12472 |
23.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.103 |
| 77 |
128 |
|
[MG]F:302 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13424 |
18.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.024 |
| 78 |
129 |
|
[ACE]4:1 |
2 |
1 |
171 |
◊ |
Y |
x,y,z |
1_555 |
2 |
1 |
10288 |
15.2 |
-0.5 |
0.483 |
0 |
0 |
0 |
0.000 |
130 |
|
[ACE]3:1 |
2 |
1 |
171 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
10345 |
15.2 |
-0.5 |
0.370 |
0 |
0 |
0 |
0.000 |
| Average: |
15.2 |
-0.5 |
0.427 |
0 |
0 |
0 |
0.000 |
| 79 |
131 |
|
[MG]L:201 |
1 |
1 |
98 |
◊ |
V |
x,y,z |
1_555 |
4 |
2 |
13070 |
11.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.028 |
| 80 |
132 |
|
[MG]I:202 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
2 |
2 |
10288 |
11.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.008 |
| 81 |
133 |
|
Q |
1 |
1 |
13158 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
1 |
1 |
12891 |
10.3 |
-0.0 |
0.405 |
0 |
0 |
0 |
0.000 |
| 82 |
134 |
|
S |
1 |
1 |
11953 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
13102 |
8.1 |
-0.1 |
0.380 |
0 |
0 |
0 |
0.000 |
| 83 |
135 |
|
[MG]I:201 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13121 |
5.7 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.012 |
| 84 |
136 |
|
P |
1 |
1 |
13127 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
1 |
1 |
13102 |
2.4 |
0.0 |
0.578 |
0 |
0 |
0 |
0.000 |
|