| ## |
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 |
177 |
51 |
10022 |
◊ |
V |
x,y,z |
1_555 |
158 |
42 |
13763 |
1596.8 |
-14.9 |
0.220 |
27 |
17 |
0 |
0.708 |
2 |
|
I |
178 |
52 |
10010 |
◊ |
H |
x,y,z |
1_555 |
160 |
43 |
13786 |
1590.7 |
-14.7 |
0.235 |
28 |
16 |
0 |
0.708 |
| Average: |
1593.8 |
-14.8 |
0.228 |
28 |
17 |
0 |
0.708 |
| 2 |
3 |
|
C |
151 |
37 |
12974 |
◊ |
B |
x,y,z |
1_555 |
182 |
42 |
12903 |
1567.1 |
-10.5 |
0.245 |
20 |
3 |
0 |
0.359 |
4 |
|
Q |
148 |
34 |
12990 |
◊ |
P |
x,y,z |
1_555 |
184 |
42 |
12895 |
1531.2 |
-10.5 |
0.246 |
21 |
3 |
0 |
0.359 |
| Average: |
1549.1 |
-10.5 |
0.246 |
21 |
3 |
0 |
0.359 |
| 3 |
5 |
|
Z |
160 |
40 |
12032 |
◊ |
H |
x,y,z |
1_555 |
138 |
35 |
13786 |
1448.4 |
-6.5 |
0.458 |
18 |
4 |
0 |
0.548 |
6 |
|
L |
158 |
39 |
12043 |
◊ |
V |
x,y,z |
1_555 |
138 |
35 |
13763 |
1427.2 |
-6.3 |
0.463 |
19 |
4 |
0 |
0.548 |
| Average: |
1437.8 |
-6.4 |
0.461 |
19 |
4 |
0 |
0.548 |
| 4 |
7 |
|
U |
155 |
41 |
12930 |
◊ |
O |
x,y,z |
1_555 |
142 |
38 |
13449 |
1419.7 |
-17.4 |
0.083 |
15 |
1 |
0 |
0.226 |
8 |
|
G |
156 |
41 |
12913 |
◊ |
A |
x,y,z |
1_555 |
142 |
38 |
13466 |
1397.5 |
-17.4 |
0.085 |
13 |
1 |
0 |
0.226 |
| Average: |
1408.6 |
-17.4 |
0.084 |
14 |
1 |
0 |
0.226 |
| 5 |
9 |
|
U |
141 |
33 |
12930 |
◊ |
T |
x,y,z |
1_555 |
160 |
40 |
12502 |
1395.9 |
-14.1 |
0.133 |
18 |
4 |
0 |
0.439 |
10 |
|
G |
141 |
34 |
12913 |
◊ |
F |
x,y,z |
1_555 |
161 |
39 |
12490 |
1392.3 |
-13.7 |
0.142 |
18 |
3 |
0 |
0.439 |
| Average: |
1394.1 |
-13.9 |
0.137 |
18 |
4 |
0 |
0.439 |
| 6 |
11 |
|
P |
148 |
38 |
12895 |
◊ |
O |
x,y,z |
1_555 |
165 |
43 |
13449 |
1372.8 |
-16.4 |
0.112 |
14 |
1 |
0 |
0.364 |
12 |
|
B |
143 |
38 |
12903 |
◊ |
A |
x,y,z |
1_555 |
160 |
42 |
13466 |
1361.8 |
-16.4 |
0.108 |
16 |
1 |
0 |
0.364 |
| Average: |
1367.3 |
-16.4 |
0.110 |
15 |
1 |
0 |
0.364 |
| 7 |
13 |
|
T |
148 |
34 |
12502 |
◊ |
S |
x,y,z |
1_555 |
153 |
39 |
11888 |
1352.8 |
-13.4 |
0.130 |
17 |
4 |
0 |
0.417 |
14 |
|
F |
150 |
34 |
12490 |
◊ |
E |
x,y,z |
1_555 |
147 |
39 |
11897 |
1343.2 |
-13.3 |
0.130 |
17 |
4 |
0 |
0.417 |
| Average: |
1348.0 |
-13.3 |
0.130 |
17 |
4 |
0 |
0.417 |
| 8 |
15 |
|
N |
142 |
40 |
9599 |
◊ |
a |
x,y,z |
1_555 |
135 |
28 |
12686 |
1322.8 |
-8.8 |
0.299 |
24 |
4 |
0 |
0.574 |
16 |
|
b |
143 |
40 |
9580 |
◊ |
M |
x,y,z |
1_555 |
129 |
28 |
12651 |
1310.6 |
-8.9 |
0.284 |
24 |
3 |
0 |
0.574 |
| Average: |
1316.7 |
-8.8 |
0.292 |
24 |
4 |
0 |
0.574 |
| 9 |
17 |
|
D |
128 |
35 |
12327 |
◊ |
C |
x,y,z |
1_555 |
146 |
38 |
12974 |
1304.0 |
-12.1 |
0.129 |
17 |
2 |
0 |
0.561 |
18 |
|
R |
128 |
34 |
12323 |
◊ |
Q |
x,y,z |
1_555 |
146 |
39 |
12990 |
1298.2 |
-12.3 |
0.123 |
17 |
2 |
0 |
0.561 |
| Average: |
1301.1 |
-12.2 |
0.126 |
17 |
2 |
0 |
0.561 |
| 10 |
19 |
|
S |
111 |
30 |
11888 |
◊ |
R |
x,y,z |
1_555 |
118 |
33 |
12323 |
1043.2 |
-9.8 |
0.163 |
12 |
4 |
0 |
1.000 |
20 |
|
E |
104 |
30 |
11897 |
◊ |
D |
x,y,z |
1_555 |
120 |
33 |
12327 |
1027.3 |
-9.9 |
0.162 |
12 |
4 |
0 |
1.000 |
| Average: |
1035.2 |
-9.9 |
0.162 |
12 |
4 |
0 |
1.000 |
| 11 |
21 |
|
K |
109 |
28 |
10393 |
◊ |
W |
x,y,z |
1_555 |
103 |
24 |
10022 |
978.2 |
-4.1 |
0.486 |
19 |
4 |
0 |
0.497 |
22 |
|
Y |
109 |
28 |
10384 |
◊ |
I |
x,y,z |
1_555 |
104 |
24 |
10010 |
956.9 |
-4.2 |
0.494 |
18 |
4 |
0 |
0.497 |
| Average: |
967.6 |
-4.1 |
0.490 |
19 |
4 |
0 |
0.497 |
| 12 |
23 |
|
M |
97 |
29 |
12651 |
◊ |
L |
x,y,z |
1_555 |
94 |
29 |
12043 |
951.9 |
1.2 |
0.687 |
15 |
9 |
0 |
0.145 |
24 |
|
a |
96 |
29 |
12686 |
◊ |
Z |
x,y,z |
1_555 |
97 |
29 |
12032 |
950.6 |
1.2 |
0.689 |
14 |
10 |
0 |
0.145 |
| Average: |
951.3 |
1.2 |
0.688 |
15 |
10 |
0 |
0.145 |
| 13 |
25 |
|
a |
88 |
24 |
12686 |
◊ |
H |
x,y,z |
1_555 |
99 |
27 |
13786 |
904.3 |
-10.6 |
0.174 |
4 |
1 |
0 |
0.266 |
26 |
|
M |
88 |
24 |
12651 |
◊ |
V |
x,y,z |
1_555 |
98 |
27 |
13763 |
889.5 |
-10.5 |
0.174 |
4 |
1 |
0 |
0.266 |
| Average: |
896.9 |
-10.6 |
0.174 |
4 |
1 |
0 |
0.266 |
| 14 |
27 |
|
K |
90 |
21 |
10393 |
◊ |
X |
x,y,z |
1_555 |
85 |
18 |
10308 |
747.0 |
-4.1 |
0.376 |
7 |
11 |
0 |
0.138 |
28 |
|
Y |
88 |
21 |
10384 |
◊ |
J |
x,y,z |
1_555 |
86 |
18 |
10308 |
743.2 |
-3.8 |
0.393 |
8 |
11 |
0 |
0.138 |
| Average: |
745.1 |
-3.9 |
0.384 |
8 |
11 |
0 |
0.138 |
| 15 |
29 |
|
X |
77 |
19 |
10308 |
◊ |
J |
x,y,z |
1_555 |
76 |
19 |
10308 |
709.0 |
-3.8 |
0.362 |
17 |
2 |
0 |
0.091 |
| 16 |
30 |
|
K |
71 |
23 |
10393 |
◊ |
J |
x,y,z |
1_555 |
64 |
18 |
10308 |
670.6 |
-0.6 |
0.612 |
7 |
4 |
0 |
0.067 |
31 |
|
Y |
71 |
23 |
10384 |
◊ |
X |
x,y,z |
1_555 |
66 |
18 |
10308 |
669.1 |
-0.7 |
0.606 |
7 |
4 |
0 |
0.067 |
| Average: |
669.8 |
-0.6 |
0.609 |
7 |
4 |
0 |
0.067 |
| 17 |
32 |
|
L |
82 |
20 |
12043 |
◊ |
W |
x,y,z |
1_555 |
86 |
21 |
10022 |
669.3 |
-3.7 |
0.388 |
8 |
5 |
0 |
0.117 |
33 |
|
Z |
80 |
21 |
12032 |
◊ |
I |
x,y,z |
1_555 |
87 |
21 |
10010 |
669.0 |
-3.7 |
0.386 |
7 |
5 |
0 |
0.117 |
| Average: |
669.1 |
-3.7 |
0.387 |
8 |
5 |
0 |
0.117 |
| 18 |
34 |
|
H |
60 |
17 |
13786 |
◊ |
A |
x,y,z |
1_555 |
75 |
20 |
13466 |
653.0 |
-4.1 |
0.481 |
10 |
3 |
0 |
0.066 |
35 |
|
V |
56 |
17 |
13763 |
◊ |
O |
x,y,z |
1_555 |
73 |
19 |
13449 |
644.8 |
-4.3 |
0.452 |
11 |
3 |
0 |
0.066 |
| Average: |
648.9 |
-4.2 |
0.467 |
11 |
3 |
0 |
0.066 |
| 19 |
36 |
|
L |
72 |
22 |
12043 |
◊ |
K |
x,y,z |
1_555 |
67 |
20 |
10393 |
647.2 |
-3.0 |
0.314 |
13 |
5 |
0 |
0.110 |
37 |
|
Z |
74 |
22 |
12032 |
◊ |
Y |
x,y,z |
1_555 |
67 |
20 |
10384 |
643.9 |
-3.0 |
0.316 |
13 |
5 |
0 |
0.110 |
| Average: |
645.5 |
-3.0 |
0.315 |
13 |
5 |
0 |
0.110 |
| 20 |
38 |
|
b |
65 |
19 |
9580 |
◊ |
a |
x,y,z |
1_555 |
66 |
20 |
12686 |
644.4 |
-1.1 |
0.556 |
9 |
5 |
0 |
0.040 |
39 |
|
N |
64 |
19 |
9599 |
◊ |
M |
x,y,z |
1_555 |
65 |
20 |
12651 |
636.5 |
-1.1 |
0.557 |
8 |
5 |
0 |
0.040 |
| Average: |
640.5 |
-1.1 |
0.557 |
9 |
5 |
0 |
0.040 |
| 21 |
40 |
|
V |
63 |
15 |
13763 |
◊ |
U |
x,y,z |
1_555 |
71 |
18 |
12930 |
639.5 |
-0.5 |
0.605 |
12 |
11 |
0 |
0.050 |
41 |
|
H |
65 |
15 |
13786 |
◊ |
G |
x,y,z |
1_555 |
70 |
18 |
12913 |
635.2 |
-0.3 |
0.619 |
10 |
12 |
0 |
0.050 |
| Average: |
637.4 |
-0.4 |
0.612 |
11 |
12 |
0 |
0.050 |
| 22 |
42 |
|
N |
71 |
16 |
9599 |
◊ |
b |
x,y,z |
1_555 |
69 |
16 |
9580 |
634.2 |
-4.5 |
0.315 |
10 |
4 |
0 |
0.034 |
| 23 |
43 |
|
M |
67 |
18 |
12651 |
◊ |
E |
x,y,z |
1_555 |
58 |
14 |
11897 |
592.1 |
-2.7 |
0.433 |
5 |
3 |
0 |
0.017 |
44 |
|
a |
63 |
17 |
12686 |
◊ |
S |
x,y,z |
1_555 |
57 |
13 |
11888 |
572.7 |
-2.6 |
0.434 |
6 |
3 |
0 |
0.017 |
| Average: |
582.4 |
-2.6 |
0.434 |
6 |
3 |
0 |
0.017 |
| 24 |
45 |
|
J |
61 |
21 |
10308 |
◊ |
I |
x,y,z |
1_555 |
67 |
24 |
10010 |
584.9 |
-4.1 |
0.313 |
11 |
5 |
0 |
0.144 |
46 |
|
X |
59 |
21 |
10308 |
◊ |
W |
x,y,z |
1_555 |
67 |
24 |
10022 |
581.2 |
-4.1 |
0.316 |
9 |
5 |
0 |
0.144 |
| Average: |
583.1 |
-4.1 |
0.315 |
10 |
5 |
0 |
0.144 |
| 25 |
47 |
|
X |
60 |
15 |
10308 |
◊ |
P |
x,y,z |
1_555 |
54 |
13 |
12895 |
555.1 |
-0.1 |
0.599 |
10 |
4 |
0 |
0.015 |
48 |
|
J |
60 |
16 |
10308 |
◊ |
B |
x,y,z |
1_555 |
55 |
13 |
12903 |
541.9 |
-0.2 |
0.597 |
10 |
3 |
0 |
0.015 |
| Average: |
548.5 |
-0.1 |
0.598 |
10 |
4 |
0 |
0.015 |
| 26 |
49 |
|
L |
56 |
14 |
12043 |
◊ |
D |
x,y,z |
1_555 |
54 |
13 |
12327 |
535.8 |
2.0 |
0.766 |
8 |
4 |
0 |
0.013 |
50 |
|
Z |
54 |
15 |
12032 |
◊ |
R |
x,y,z |
1_555 |
54 |
13 |
12323 |
521.0 |
2.0 |
0.767 |
9 |
4 |
0 |
0.013 |
| Average: |
528.4 |
2.0 |
0.766 |
9 |
4 |
0 |
0.013 |
| 27 |
51 |
|
W |
59 |
15 |
10022 |
◊ |
O |
x,y,z |
1_555 |
44 |
13 |
13449 |
518.5 |
-2.6 |
0.494 |
7 |
2 |
0 |
0.034 |
52 |
|
I |
59 |
15 |
10010 |
◊ |
A |
x,y,z |
1_555 |
44 |
13 |
13466 |
515.7 |
-2.8 |
0.477 |
7 |
2 |
0 |
0.034 |
| Average: |
517.1 |
-2.7 |
0.485 |
7 |
2 |
0 |
0.034 |
| 28 |
53 |
|
b |
54 |
18 |
9580 |
◊ |
V |
x,y,z |
1_555 |
56 |
20 |
13763 |
485.8 |
-1.6 |
0.594 |
9 |
5 |
0 |
0.070 |
54 |
|
N |
53 |
18 |
9599 |
◊ |
H |
x,y,z |
1_555 |
54 |
20 |
13786 |
474.7 |
-1.7 |
0.591 |
9 |
5 |
0 |
0.070 |
| Average: |
480.3 |
-1.6 |
0.592 |
9 |
5 |
0 |
0.070 |
| 29 |
55 |
|
b |
58 |
16 |
9580 |
◊ |
T |
x,y,z |
1_555 |
50 |
12 |
12502 |
481.0 |
-1.8 |
0.502 |
6 |
1 |
0 |
0.016 |
56 |
|
N |
57 |
16 |
9599 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
12490 |
475.4 |
-1.8 |
0.488 |
5 |
1 |
0 |
0.016 |
| Average: |
478.2 |
-1.8 |
0.495 |
6 |
1 |
0 |
0.016 |
| 30 |
57 |
|
I |
46 |
11 |
10010 |
◊ |
B |
x,y,z |
1_555 |
53 |
13 |
12903 |
475.4 |
-1.9 |
0.428 |
6 |
1 |
0 |
0.014 |
58 |
|
W |
47 |
11 |
10022 |
◊ |
P |
x,y,z |
1_555 |
56 |
13 |
12895 |
467.3 |
-1.8 |
0.444 |
6 |
1 |
0 |
0.014 |
| Average: |
471.3 |
-1.8 |
0.436 |
6 |
1 |
0 |
0.014 |
| 31 |
59 |
|
a |
49 |
12 |
12686 |
◊ |
T |
x,y,z |
1_555 |
58 |
17 |
12502 |
469.4 |
-0.3 |
0.646 |
8 |
6 |
0 |
0.014 |
60 |
|
M |
48 |
12 |
12651 |
◊ |
F |
x,y,z |
1_555 |
56 |
16 |
12490 |
440.0 |
0.1 |
0.672 |
7 |
7 |
0 |
0.014 |
| Average: |
454.7 |
-0.1 |
0.659 |
8 |
7 |
0 |
0.014 |
| 32 |
61 |
|
N |
52 |
13 |
9599 |
◊ |
G |
x,y,z |
1_555 |
51 |
13 |
12913 |
457.0 |
-2.0 |
0.460 |
3 |
1 |
0 |
0.022 |
62 |
|
b |
49 |
13 |
9580 |
◊ |
U |
x,y,z |
1_555 |
49 |
13 |
12930 |
450.8 |
-1.4 |
0.519 |
3 |
1 |
0 |
0.022 |
| Average: |
453.9 |
-1.7 |
0.489 |
3 |
1 |
0 |
0.022 |
| 33 |
63 |
|
P |
46 |
15 |
12895 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
14 |
12327 |
452.4 |
-3.0 |
0.380 |
4 |
0 |
0 |
0.000 |
| 34 |
64 |
|
Y |
40 |
10 |
10384 |
◊ |
R |
x,y,z |
1_555 |
44 |
13 |
12323 |
416.5 |
-2.8 |
0.399 |
3 |
8 |
0 |
0.017 |
65 |
|
K |
42 |
10 |
10393 |
◊ |
D |
x,y,z |
1_555 |
45 |
12 |
12327 |
415.0 |
-2.9 |
0.394 |
3 |
9 |
0 |
0.017 |
| Average: |
415.8 |
-2.9 |
0.396 |
3 |
9 |
0 |
0.017 |
| 35 |
66 |
|
J |
41 |
9 |
10308 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
12974 |
401.2 |
-2.7 |
0.276 |
5 |
4 |
0 |
0.016 |
67 |
|
X |
39 |
10 |
10308 |
◊ |
Q |
x,y,z |
1_555 |
44 |
11 |
12990 |
389.7 |
-2.8 |
0.263 |
4 |
3 |
0 |
0.016 |
| Average: |
395.5 |
-2.7 |
0.270 |
5 |
4 |
0 |
0.016 |
| 36 |
68 |
|
Z |
32 |
7 |
12032 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
11888 |
355.5 |
0.2 |
0.550 |
3 |
2 |
0 |
0.005 |
69 |
|
L |
32 |
7 |
12043 |
◊ |
E |
x,y,z |
1_555 |
45 |
12 |
11897 |
346.3 |
0.2 |
0.548 |
4 |
2 |
0 |
0.005 |
| Average: |
350.9 |
0.2 |
0.549 |
4 |
2 |
0 |
0.005 |
| 37 |
70 |
|
[5BZ]V:301 |
26 |
1 |
637 |
cf |
V |
x,y,z |
1_555 |
49 |
21 |
13763 |
355.1 |
-0.4 |
0.747 |
6 |
0 |
0 |
0.135 |
71 |
|
[5BZ]H:301 |
26 |
1 |
629 |
cf |
H |
x,y,z |
1_555 |
52 |
21 |
13786 |
353.1 |
-0.7 |
0.736 |
7 |
0 |
0 |
0.135 |
| Average: |
354.1 |
-0.5 |
0.741 |
7 |
0 |
0 |
0.135 |
| 38 |
72 |
|
[5BZ]b:201 |
25 |
1 |
637 |
cf |
b |
x,y,z |
1_555 |
50 |
20 |
9580 |
335.3 |
-0.9 |
0.621 |
7 |
0 |
0 |
0.115 |
73 |
|
[5BZ]N:201 |
25 |
1 |
638 |
cf |
N |
x,y,z |
1_555 |
48 |
20 |
9599 |
333.1 |
-0.8 |
0.618 |
6 |
0 |
0 |
0.115 |
| Average: |
334.2 |
-0.8 |
0.619 |
7 |
0 |
0 |
0.115 |
| 39 |
74 |
|
K |
34 |
13 |
10393 |
◊ |
C |
x,y,z |
1_555 |
38 |
11 |
12974 |
332.4 |
2.1 |
0.798 |
6 |
8 |
0 |
0.005 |
75 |
|
Y |
33 |
13 |
10384 |
◊ |
Q |
x,y,z |
1_555 |
39 |
11 |
12990 |
321.4 |
2.3 |
0.805 |
6 |
7 |
0 |
0.005 |
| Average: |
326.9 |
2.2 |
0.801 |
6 |
8 |
0 |
0.005 |
| 40 |
76 |
|
[5BZ]Y:301 |
25 |
1 |
610 |
cf |
Y |
x,y,z |
1_555 |
44 |
18 |
10384 |
328.5 |
-1.2 |
0.545 |
6 |
0 |
0 |
0.141 |
77 |
|
[5BZ]K:301 |
25 |
1 |
609 |
cf |
K |
x,y,z |
1_555 |
45 |
19 |
10393 |
326.3 |
-1.1 |
0.555 |
6 |
0 |
0 |
0.141 |
| Average: |
327.4 |
-1.1 |
0.550 |
6 |
0 |
0 |
0.141 |
| 41 |
78 |
|
T |
43 |
13 |
12502 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
38 |
15 |
12490 |
313.9 |
2.0 |
0.812 |
2 |
2 |
0 |
0.000 |
| 42 |
79 |
|
U |
39 |
13 |
12930 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
38 |
14 |
13466 |
293.3 |
1.9 |
0.796 |
2 |
1 |
0 |
0.000 |
| 43 |
80 |
|
U |
40 |
12 |
12930 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
31 |
15 |
12913 |
290.1 |
1.7 |
0.752 |
2 |
0 |
0 |
0.000 |
| 44 |
81 |
|
V |
27 |
6 |
13763 |
◊ |
P |
x,y,z |
1_555 |
39 |
11 |
12895 |
277.2 |
-3.3 |
0.336 |
0 |
0 |
0 |
0.018 |
82 |
|
H |
25 |
5 |
13786 |
◊ |
B |
x,y,z |
1_555 |
36 |
9 |
12903 |
274.6 |
-3.0 |
0.342 |
1 |
0 |
0 |
0.018 |
| Average: |
275.9 |
-3.1 |
0.339 |
1 |
0 |
0 |
0.018 |
| 45 |
83 |
|
R |
39 |
13 |
12323 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
20 |
7 |
12903 |
249.5 |
-2.8 |
0.116 |
2 |
0 |
0 |
0.000 |
| 46 |
84 |
|
F |
14 |
4 |
12490 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13466 |
149.7 |
-1.8 |
0.371 |
2 |
0 |
0 |
0.025 |
85 |
|
T |
14 |
4 |
12502 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13449 |
146.8 |
-1.8 |
0.377 |
2 |
0 |
0 |
0.025 |
| Average: |
148.2 |
-1.8 |
0.374 |
2 |
0 |
0 |
0.025 |
| 47 |
86 |
|
E |
19 |
7 |
11897 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
12903 |
142.5 |
0.9 |
0.656 |
2 |
1 |
0 |
0.005 |
87 |
|
S |
19 |
7 |
11888 |
◊ |
P |
x,y,z |
1_555 |
12 |
4 |
12895 |
135.5 |
0.8 |
0.650 |
2 |
1 |
0 |
0.005 |
| Average: |
139.0 |
0.8 |
0.653 |
2 |
1 |
0 |
0.005 |
| 48 |
88 |
|
T |
18 |
6 |
12502 |
◊ |
P |
x,y,z |
1_555 |
16 |
4 |
12895 |
137.6 |
-0.1 |
0.615 |
1 |
0 |
0 |
0.008 |
89 |
|
F |
17 |
5 |
12490 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12903 |
135.3 |
-0.2 |
0.605 |
1 |
0 |
0 |
0.008 |
| Average: |
136.5 |
-0.2 |
0.610 |
1 |
0 |
0 |
0.008 |
| 49 |
90 |
|
U |
15 |
3 |
12930 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
12895 |
129.3 |
-2.7 |
0.144 |
1 |
0 |
0 |
0.030 |
91 |
|
G |
15 |
3 |
12913 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12903 |
127.3 |
-2.7 |
0.146 |
1 |
0 |
0 |
0.030 |
| Average: |
128.3 |
-2.7 |
0.145 |
1 |
0 |
0 |
0.030 |
| 50 |
92 |
|
R |
15 |
4 |
12323 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12895 |
124.1 |
0.7 |
0.713 |
1 |
2 |
0 |
0.003 |
93 |
|
D |
15 |
4 |
12327 |
◊ |
B |
x,y,z |
1_555 |
15 |
3 |
12903 |
123.4 |
0.6 |
0.694 |
1 |
2 |
0 |
0.003 |
| Average: |
123.7 |
0.6 |
0.703 |
1 |
2 |
0 |
0.003 |
| 51 |
94 |
|
T |
15 |
5 |
12502 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
5 |
12913 |
113.6 |
-0.1 |
0.544 |
2 |
0 |
0 |
0.000 |
| 52 |
95 |
|
Y |
15 |
3 |
10384 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13786 |
100.5 |
-1.9 |
0.229 |
0 |
0 |
0 |
0.018 |
96 |
|
K |
11 |
3 |
10393 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13763 |
92.9 |
-1.9 |
0.205 |
0 |
0 |
0 |
0.018 |
| Average: |
96.7 |
-1.9 |
0.217 |
0 |
0 |
0 |
0.018 |
| 53 |
97 |
|
[5BZ]V:301 |
8 |
1 |
637 |
◊ |
W |
x,y,z |
1_555 |
13 |
5 |
10022 |
92.6 |
-2.5 |
0.261 |
0 |
0 |
0 |
0.061 |
98 |
|
[5BZ]H:301 |
8 |
1 |
629 |
◊ |
I |
x,y,z |
1_555 |
13 |
5 |
10010 |
89.4 |
-2.4 |
0.271 |
0 |
0 |
0 |
0.061 |
| Average: |
91.0 |
-2.5 |
0.266 |
0 |
0 |
0 |
0.061 |
| 54 |
99 |
|
Q |
15 |
4 |
12990 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13449 |
91.7 |
-1.4 |
0.351 |
0 |
0 |
0 |
0.021 |
100 |
|
C |
15 |
4 |
12974 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
13466 |
89.1 |
-1.2 |
0.388 |
0 |
0 |
0 |
0.021 |
| Average: |
90.4 |
-1.3 |
0.370 |
0 |
0 |
0 |
0.021 |
| 55 |
101 |
|
T |
8 |
3 |
12502 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
3 |
11897 |
88.7 |
-0.2 |
0.525 |
2 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[5BZ]b:201 |
5 |
1 |
637 |
◊ |
V |
x,y,z |
1_555 |
13 |
5 |
13763 |
75.4 |
0.0 |
0.643 |
0 |
0 |
0 |
0.000 |
103 |
|
[5BZ]N:201 |
5 |
1 |
638 |
◊ |
H |
x,y,z |
1_555 |
13 |
5 |
13786 |
69.6 |
0.0 |
0.649 |
0 |
0 |
0 |
0.000 |
| Average: |
72.5 |
0.0 |
0.646 |
0 |
0 |
0 |
0.000 |
| 57 |
104 |
|
a |
7 |
3 |
12686 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12913 |
69.1 |
1.0 |
0.688 |
1 |
0 |
0 |
0.000 |
105 |
|
M |
7 |
3 |
12651 |
◊ |
U |
x,y,z |
1_555 |
5 |
3 |
12930 |
63.5 |
0.8 |
0.656 |
1 |
0 |
0 |
0.000 |
| Average: |
66.3 |
0.9 |
0.672 |
1 |
0 |
0 |
0.000 |
| 58 |
106 |
|
U |
5 |
2 |
12930 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
5 |
12490 |
66.9 |
0.8 |
0.777 |
0 |
0 |
0 |
0.000 |
| 59 |
107 |
|
E |
6 |
2 |
11897 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13466 |
66.3 |
-0.2 |
0.431 |
1 |
0 |
0 |
0.006 |
108 |
|
S |
5 |
2 |
11888 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13449 |
64.5 |
-0.2 |
0.395 |
1 |
0 |
0 |
0.006 |
| Average: |
65.4 |
-0.2 |
0.413 |
1 |
0 |
0 |
0.006 |
| 60 |
109 |
|
[CL]G:303 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
9 |
4 |
12913 |
58.2 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.110 |
| 61 |
110 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
7 |
2 |
12930 |
56.9 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.144 |
111 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12913 |
55.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.144 |
| Average: |
56.2 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.144 |
| 62 |
112 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
10308 |
55.4 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.100 |
| 63 |
113 |
|
[5BZ]K:301 |
6 |
1 |
609 |
◊ |
L |
x,y,z |
1_555 |
8 |
5 |
12043 |
54.7 |
-0.4 |
0.565 |
0 |
0 |
0 |
0.004 |
114 |
|
[5BZ]Y:301 |
6 |
1 |
610 |
◊ |
Z |
x,y,z |
1_555 |
6 |
4 |
12032 |
52.2 |
-0.3 |
0.583 |
0 |
0 |
0 |
0.004 |
| Average: |
53.5 |
-0.4 |
0.574 |
0 |
0 |
0 |
0.004 |
| 64 |
115 |
|
[CL]N:203 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
7 |
9599 |
54.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.205 |
116 |
|
[CL]b:202 |
1 |
1 |
125 |
f |
b |
x,y,z |
1_555 |
9 |
7 |
9580 |
53.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.205 |
| Average: |
53.8 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.205 |
| 65 |
117 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
15 |
8 |
10010 |
52.0 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.212 |
| 66 |
118 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
6 |
5 |
12913 |
51.4 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.142 |
| 67 |
119 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
9 |
6 |
12032 |
50.4 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.299 |
| 68 |
120 |
|
[MG]N:202 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9599 |
49.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.165 |
| 69 |
121 |
|
[MG]K:302 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10393 |
41.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.248 |
122 |
|
[MG]I:302 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
8 |
6 |
10384 |
41.3 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.248 |
| Average: |
41.6 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.248 |
| 70 |
123 |
|
[MG]L:301 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
9 |
6 |
13763 |
41.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.232 |
| 71 |
124 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13786 |
35.1 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.026 |
125 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13763 |
33.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.026 |
| Average: |
34.1 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.026 |
| 72 |
126 |
|
R |
4 |
1 |
12323 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13449 |
31.5 |
0.5 |
0.759 |
1 |
0 |
0 |
0.000 |
127 |
|
D |
3 |
1 |
12327 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13466 |
28.2 |
0.5 |
0.791 |
1 |
0 |
0 |
0.000 |
| Average: |
29.9 |
0.5 |
0.775 |
1 |
0 |
0 |
0.000 |
| 73 |
128 |
|
[MG]L:301 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
12043 |
30.1 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.110 |
| 74 |
129 |
|
[MG]K:302 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
5 |
2 |
10022 |
28.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.114 |
130 |
|
[MG]I:302 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
10010 |
27.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.114 |
| Average: |
28.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.114 |
| 75 |
131 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
10010 |
25.6 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.023 |
| 76 |
132 |
|
[MG]N:202 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12686 |
21.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.059 |
| 77 |
133 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
3 |
13763 |
21.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.019 |
134 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
3 |
13786 |
20.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.019 |
| Average: |
20.9 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.019 |
| 78 |
135 |
|
[5BZ]b:201 |
2 |
1 |
637 |
f |
[CL]b:202 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.6 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.050 |
136 |
|
[5BZ]N:201 |
2 |
1 |
638 |
f |
[CL]N:203 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.050 |
| Average: |
20.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.050 |
| 79 |
137 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
4 |
2 |
10384 |
18.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.055 |
| 80 |
138 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
12651 |
18.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.057 |
139 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
a |
x,y,z |
1_555 |
3 |
1 |
12686 |
17.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.057 |
| Average: |
18.0 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.057 |
| 81 |
140 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
13786 |
12.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.031 |
| 82 |
141 |
|
[CL]G:303 |
1 |
1 |
125 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
9599 |
10.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.003 |
| 83 |
142 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13466 |
9.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.008 |
143 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
13449 |
9.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.008 |
| Average: |
9.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.008 |
| 84 |
144 |
|
S |
2 |
1 |
11888 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12974 |
4.2 |
0.1 |
0.723 |
0 |
0 |
0 |
0.000 |
|