| ## |
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 |
|
V |
145 |
40 |
9515 |
◊ |
U |
x,y,z |
1_555 |
151 |
39 |
9007 |
1552.0 |
-30.0 |
0.020 |
11 |
5 |
0 |
0.421 |
2 |
|
P |
144 |
39 |
9513 |
◊ |
O |
x,y,z |
1_555 |
151 |
39 |
9013 |
1550.3 |
-30.4 |
0.016 |
10 |
5 |
0 |
0.421 |
3 |
|
F |
145 |
39 |
9529 |
◊ |
E |
x,y,z |
1_555 |
158 |
40 |
8998 |
1548.6 |
-30.0 |
0.021 |
11 |
6 |
0 |
0.421 |
4 |
|
H |
145 |
39 |
9519 |
◊ |
G |
x,y,z |
1_555 |
151 |
39 |
9008 |
1548.6 |
-30.4 |
0.017 |
11 |
6 |
0 |
0.421 |
5 |
|
X |
142 |
40 |
9559 |
◊ |
W |
x,y,z |
1_555 |
151 |
39 |
9014 |
1547.1 |
-29.9 |
0.020 |
9 |
5 |
0 |
0.421 |
6 |
|
J |
142 |
39 |
9534 |
◊ |
I |
x,y,z |
1_555 |
152 |
38 |
9003 |
1546.4 |
-30.3 |
0.019 |
10 |
5 |
0 |
0.421 |
7 |
|
B |
141 |
39 |
9542 |
◊ |
A |
x,y,z |
1_555 |
155 |
40 |
9007 |
1543.7 |
-30.2 |
0.018 |
10 |
4 |
0 |
0.421 |
8 |
|
D |
146 |
40 |
9505 |
◊ |
C |
x,y,z |
1_555 |
152 |
39 |
9007 |
1534.4 |
-30.0 |
0.020 |
10 |
4 |
0 |
0.421 |
9 |
|
T |
139 |
39 |
9533 |
◊ |
S |
x,y,z |
1_555 |
153 |
38 |
8999 |
1533.1 |
-29.9 |
0.018 |
10 |
6 |
0 |
0.421 |
10 |
|
N |
141 |
39 |
9539 |
◊ |
M |
x,y,z |
1_555 |
148 |
38 |
9012 |
1526.9 |
-29.9 |
0.017 |
9 |
5 |
0 |
0.421 |
11 |
|
L |
144 |
39 |
9516 |
◊ |
K |
x,y,z |
1_555 |
145 |
37 |
9012 |
1525.1 |
-29.7 |
0.017 |
10 |
5 |
0 |
0.421 |
12 |
|
R |
143 |
39 |
9531 |
◊ |
Q |
x,y,z |
1_555 |
150 |
38 |
9019 |
1524.0 |
-29.9 |
0.018 |
10 |
5 |
0 |
0.421 |
| Average: |
1540.0 |
-30.1 |
0.018 |
10 |
5 |
0 |
0.421 |
| 2 |
13 |
|
S |
101 |
27 |
8999 |
◊ |
Q |
x,y,z |
1_555 |
99 |
27 |
9019 |
939.2 |
-2.5 |
0.844 |
22 |
8 |
0 |
0.283 |
14 |
|
K |
102 |
27 |
9012 |
◊ |
A |
x,y,z |
1_555 |
99 |
27 |
9007 |
936.4 |
-2.4 |
0.852 |
23 |
7 |
0 |
0.283 |
15 |
|
W |
100 |
27 |
9014 |
◊ |
M |
x,y,z |
1_555 |
101 |
26 |
9012 |
932.2 |
-2.8 |
0.844 |
23 |
5 |
0 |
0.283 |
16 |
|
I |
96 |
26 |
9003 |
◊ |
C |
x,y,z |
1_555 |
99 |
27 |
9007 |
930.3 |
-2.6 |
0.844 |
21 |
4 |
0 |
0.283 |
17 |
|
G |
100 |
27 |
9008 |
◊ |
E |
x,y,z |
1_555 |
101 |
27 |
8998 |
928.4 |
-2.6 |
0.844 |
23 |
7 |
0 |
0.283 |
18 |
|
U |
98 |
26 |
9007 |
◊ |
O |
x,y,z |
1_555 |
98 |
27 |
9013 |
927.0 |
-2.4 |
0.852 |
22 |
7 |
0 |
0.283 |
| Average: |
932.3 |
-2.6 |
0.847 |
22 |
6 |
0 |
0.283 |
| 3 |
19 |
|
V |
62 |
18 |
9515 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
64 |
20 |
9505 |
568.8 |
-3.4 |
0.771 |
2 |
1 |
0 |
0.000 |
| 4 |
20 |
|
[CYC]W:1084 |
43 |
1 |
890 |
cf |
W |
x,y,z |
1_555 |
81 |
27 |
9014 |
562.3 |
-15.0 |
0.600 |
6 |
0 |
0 |
0.732 |
21 |
|
[CYC]G:1084 |
43 |
1 |
893 |
cf |
G |
x,y,z |
1_555 |
82 |
27 |
9008 |
561.0 |
-15.3 |
0.621 |
6 |
0 |
0 |
0.732 |
22 |
|
[CYC]S:1084 |
43 |
1 |
888 |
cf |
S |
x,y,z |
1_555 |
84 |
27 |
8999 |
556.0 |
-14.8 |
0.630 |
7 |
0 |
0 |
0.732 |
23 |
|
[CYC]K:1084 |
43 |
1 |
884 |
cf |
K |
x,y,z |
1_555 |
84 |
27 |
9012 |
555.4 |
-15.0 |
0.623 |
7 |
0 |
0 |
0.732 |
24 |
|
[CYC]E:1084 |
43 |
1 |
885 |
cf |
E |
x,y,z |
1_555 |
82 |
27 |
8998 |
555.4 |
-14.5 |
0.610 |
6 |
0 |
0 |
0.732 |
25 |
|
[CYC]O:1084 |
43 |
1 |
870 |
cf |
O |
x,y,z |
1_555 |
83 |
27 |
9013 |
552.4 |
-14.9 |
0.605 |
10 |
0 |
0 |
0.732 |
26 |
|
[CYC]C:1084 |
43 |
1 |
880 |
f |
C |
x,y,z |
1_555 |
82 |
27 |
9007 |
552.0 |
-14.7 |
0.621 |
6 |
0 |
0 |
0.732 |
27 |
|
[CYC]Q:1084 |
43 |
1 |
873 |
cf |
Q |
x,y,z |
1_555 |
83 |
27 |
9019 |
550.5 |
-14.6 |
0.619 |
7 |
0 |
0 |
0.732 |
28 |
|
[CYC]U:1084 |
43 |
1 |
877 |
cf |
U |
x,y,z |
1_555 |
82 |
27 |
9007 |
549.6 |
-15.0 |
0.620 |
4 |
0 |
0 |
0.732 |
29 |
|
[CYC]M:1084 |
43 |
1 |
875 |
cf |
M |
x,y,z |
1_555 |
80 |
27 |
9012 |
547.2 |
-14.3 |
0.643 |
7 |
0 |
0 |
0.732 |
30 |
|
[CYC]A:1084 |
43 |
1 |
874 |
cf |
A |
x,y,z |
1_555 |
81 |
27 |
9007 |
543.6 |
-14.8 |
0.602 |
5 |
0 |
0 |
0.732 |
| Average: |
553.2 |
-14.8 |
0.618 |
6 |
0 |
0 |
0.732 |
| 5 |
31 |
|
[BLA]J:1082 |
41 |
1 |
892 |
f |
J |
x,y,z |
1_555 |
70 |
26 |
9534 |
560.5 |
-15.7 |
0.606 |
3 |
0 |
0 |
0.207 |
32 |
|
[BLA]X:1082 |
41 |
1 |
886 |
f |
X |
x,y,z |
1_555 |
68 |
27 |
9559 |
559.6 |
-15.7 |
0.566 |
4 |
0 |
0 |
0.207 |
33 |
|
[BLA]P:1082 |
41 |
1 |
901 |
f |
P |
x,y,z |
1_555 |
68 |
27 |
9513 |
559.0 |
-14.5 |
0.636 |
4 |
0 |
0 |
0.207 |
34 |
|
[BLA]V:1082 |
41 |
1 |
888 |
f |
V |
x,y,z |
1_555 |
63 |
26 |
9515 |
555.9 |
-15.6 |
0.546 |
4 |
0 |
0 |
0.207 |
35 |
|
[BLA]F:1082 |
41 |
1 |
881 |
f |
F |
x,y,z |
1_555 |
67 |
26 |
9529 |
554.8 |
-14.7 |
0.598 |
5 |
0 |
0 |
0.207 |
36 |
|
[BLA]B:1082 |
41 |
1 |
886 |
f |
B |
x,y,z |
1_555 |
68 |
27 |
9542 |
554.4 |
-14.9 |
0.599 |
5 |
0 |
0 |
0.207 |
37 |
|
[BLA]T:1082 |
42 |
1 |
894 |
f |
T |
x,y,z |
1_555 |
68 |
27 |
9533 |
554.2 |
-14.6 |
0.631 |
5 |
0 |
0 |
0.207 |
38 |
|
[BLA]H:1082 |
41 |
1 |
886 |
f |
H |
x,y,z |
1_555 |
68 |
27 |
9519 |
552.2 |
-14.8 |
0.614 |
4 |
0 |
0 |
0.207 |
39 |
|
[BLA]L:1082 |
41 |
1 |
870 |
f |
L |
x,y,z |
1_555 |
71 |
27 |
9516 |
550.8 |
-14.7 |
0.627 |
4 |
0 |
0 |
0.207 |
40 |
|
[BLA]N:1082 |
42 |
1 |
866 |
f |
N |
x,y,z |
1_555 |
69 |
26 |
9539 |
549.9 |
-14.9 |
0.617 |
4 |
0 |
0 |
0.207 |
41 |
|
[BLA]D:1082 |
41 |
1 |
878 |
f |
D |
x,y,z |
1_555 |
71 |
27 |
9505 |
549.7 |
-14.8 |
0.605 |
5 |
0 |
0 |
0.207 |
| Average: |
554.6 |
-15.0 |
0.604 |
4 |
0 |
0 |
0.207 |
| 6 |
42 |
|
[BLA]I:1084 |
43 |
1 |
875 |
f |
I |
x,y,z |
1_555 |
86 |
27 |
9003 |
557.8 |
-14.9 |
0.634 |
6 |
0 |
0 |
0.370 |
| 7 |
43 |
|
G |
63 |
18 |
9008 |
◊ |
C |
x,y,z |
1_555 |
63 |
18 |
9007 |
552.2 |
-5.0 |
0.589 |
2 |
4 |
0 |
0.030 |
44 |
|
U |
66 |
18 |
9007 |
◊ |
M |
x,y,z |
1_555 |
65 |
18 |
9012 |
544.6 |
-4.7 |
0.626 |
4 |
4 |
0 |
0.030 |
45 |
|
W |
62 |
18 |
9014 |
◊ |
Q |
x,y,z |
1_555 |
63 |
18 |
9019 |
544.4 |
-4.6 |
0.613 |
4 |
4 |
0 |
0.030 |
46 |
|
S |
63 |
18 |
8999 |
◊ |
O |
x,y,z |
1_555 |
65 |
18 |
9013 |
540.9 |
-4.8 |
0.605 |
3 |
4 |
0 |
0.030 |
47 |
|
K |
61 |
18 |
9012 |
◊ |
E |
x,y,z |
1_555 |
63 |
18 |
8998 |
536.6 |
-5.2 |
0.553 |
4 |
4 |
0 |
0.030 |
48 |
|
I |
61 |
18 |
9003 |
◊ |
A |
x,y,z |
1_555 |
64 |
18 |
9007 |
534.4 |
-4.7 |
0.607 |
3 |
4 |
0 |
0.030 |
| Average: |
542.2 |
-4.8 |
0.599 |
3 |
4 |
0 |
0.030 |
| 8 |
49 |
|
[CYC]R:1082 |
41 |
1 |
869 |
f |
R |
x,y,z |
1_555 |
66 |
26 |
9531 |
549.0 |
-15.2 |
0.582 |
4 |
0 |
0 |
0.200 |
| 9 |
50 |
|
J |
53 |
16 |
9534 |
◊ |
F |
-x+1,y-1/2,-z+2 |
2_647 |
57 |
17 |
9529 |
519.7 |
-4.2 |
0.657 |
4 |
0 |
0 |
0.000 |
| 10 |
51 |
|
D |
55 |
15 |
9505 |
◊ |
A |
x,y,z |
1_555 |
57 |
18 |
9007 |
516.0 |
-6.1 |
0.410 |
3 |
0 |
0 |
0.111 |
52 |
|
J |
52 |
14 |
9534 |
◊ |
G |
x,y,z |
1_555 |
57 |
18 |
9008 |
510.1 |
-6.4 |
0.377 |
4 |
0 |
0 |
0.111 |
53 |
|
V |
53 |
15 |
9515 |
◊ |
S |
x,y,z |
1_555 |
57 |
18 |
8999 |
509.9 |
-7.2 |
0.310 |
3 |
0 |
0 |
0.111 |
54 |
|
H |
53 |
14 |
9519 |
◊ |
K |
x,y,z |
1_555 |
59 |
18 |
9012 |
508.5 |
-5.9 |
0.419 |
3 |
0 |
0 |
0.111 |
55 |
|
X |
52 |
15 |
9559 |
◊ |
U |
x,y,z |
1_555 |
56 |
18 |
9007 |
503.9 |
-6.2 |
0.387 |
3 |
0 |
0 |
0.111 |
56 |
|
P |
51 |
14 |
9513 |
◊ |
M |
x,y,z |
1_555 |
56 |
18 |
9012 |
501.8 |
-5.9 |
0.398 |
3 |
0 |
0 |
0.111 |
57 |
|
N |
52 |
15 |
9539 |
◊ |
Q |
x,y,z |
1_555 |
58 |
18 |
9019 |
501.6 |
-6.2 |
0.391 |
3 |
0 |
0 |
0.111 |
58 |
|
T |
53 |
14 |
9533 |
◊ |
W |
x,y,z |
1_555 |
53 |
18 |
9014 |
499.4 |
-6.2 |
0.384 |
3 |
0 |
0 |
0.111 |
59 |
|
R |
52 |
14 |
9531 |
◊ |
O |
x,y,z |
1_555 |
57 |
18 |
9013 |
498.7 |
-6.1 |
0.396 |
3 |
0 |
0 |
0.111 |
60 |
|
B |
53 |
14 |
9542 |
◊ |
E |
x,y,z |
1_555 |
57 |
18 |
8998 |
497.7 |
-6.2 |
0.383 |
3 |
0 |
0 |
0.111 |
61 |
|
L |
50 |
14 |
9516 |
◊ |
I |
x,y,z |
1_555 |
53 |
18 |
9003 |
496.6 |
-6.1 |
0.376 |
3 |
0 |
0 |
0.111 |
62 |
|
F |
52 |
14 |
9529 |
◊ |
C |
x,y,z |
1_555 |
54 |
18 |
9007 |
488.5 |
-5.9 |
0.408 |
3 |
0 |
0 |
0.111 |
| Average: |
502.7 |
-6.2 |
0.386 |
3 |
0 |
0 |
0.111 |
| 11 |
63 |
|
[BLA]V:1153 |
38 |
1 |
866 |
f |
V |
x,y,z |
1_555 |
54 |
18 |
9515 |
440.4 |
-10.7 |
0.786 |
4 |
0 |
0 |
0.183 |
64 |
|
[BLA]F:1153 |
37 |
1 |
868 |
f |
F |
x,y,z |
1_555 |
56 |
18 |
9529 |
439.0 |
-11.0 |
0.781 |
5 |
0 |
0 |
0.183 |
65 |
|
[BLA]N:1153 |
37 |
1 |
860 |
f |
N |
x,y,z |
1_555 |
56 |
18 |
9539 |
437.0 |
-10.7 |
0.791 |
4 |
0 |
0 |
0.183 |
66 |
|
[BLA]D:1153 |
37 |
1 |
875 |
f |
D |
x,y,z |
1_555 |
52 |
18 |
9505 |
436.0 |
-10.7 |
0.774 |
5 |
0 |
0 |
0.183 |
67 |
|
[BLA]H:1153 |
36 |
1 |
871 |
f |
H |
x,y,z |
1_555 |
54 |
18 |
9519 |
435.7 |
-11.0 |
0.771 |
4 |
0 |
0 |
0.183 |
68 |
|
[BLA]J:1153 |
38 |
1 |
860 |
f |
J |
x,y,z |
1_555 |
57 |
18 |
9534 |
435.5 |
-10.7 |
0.776 |
4 |
0 |
0 |
0.183 |
69 |
|
[BLA]R:1153 |
38 |
1 |
863 |
f |
R |
x,y,z |
1_555 |
54 |
18 |
9531 |
434.8 |
-11.0 |
0.772 |
3 |
0 |
0 |
0.183 |
70 |
|
[BLA]B:1153 |
38 |
1 |
865 |
f |
B |
x,y,z |
1_555 |
55 |
18 |
9542 |
433.4 |
-10.7 |
0.782 |
3 |
0 |
0 |
0.183 |
71 |
|
[BLA]L:1153 |
37 |
1 |
870 |
f |
L |
x,y,z |
1_555 |
54 |
18 |
9516 |
432.9 |
-10.9 |
0.775 |
4 |
0 |
0 |
0.183 |
72 |
|
[BLA]P:1153 |
37 |
1 |
862 |
f |
P |
x,y,z |
1_555 |
54 |
18 |
9513 |
430.7 |
-10.4 |
0.784 |
4 |
0 |
0 |
0.183 |
73 |
|
[BLA]T:1153 |
36 |
1 |
858 |
f |
T |
x,y,z |
1_555 |
56 |
18 |
9533 |
430.5 |
-10.9 |
0.771 |
5 |
0 |
0 |
0.183 |
74 |
|
[BLA]X:1153 |
37 |
1 |
878 |
f |
X |
x,y,z |
1_555 |
53 |
18 |
9559 |
429.8 |
-10.7 |
0.762 |
4 |
0 |
0 |
0.183 |
| Average: |
434.7 |
-10.8 |
0.777 |
4 |
0 |
0 |
0.183 |
| 12 |
75 |
|
Q |
44 |
12 |
9019 |
◊ |
A |
x-1,y,z |
1_455 |
42 |
11 |
9007 |
385.8 |
0.6 |
0.874 |
6 |
0 |
0 |
0.000 |
| 13 |
76 |
|
S |
34 |
8 |
8999 |
◊ |
K |
x-1,y,z-1 |
1_454 |
38 |
12 |
9012 |
332.9 |
-0.5 |
0.775 |
5 |
0 |
0 |
0.000 |
| 14 |
77 |
|
X |
33 |
10 |
9559 |
◊ |
N |
-x+1,y-1/2,-z+1 |
2_646 |
34 |
12 |
9539 |
250.8 |
-0.3 |
0.830 |
1 |
0 |
0 |
0.000 |
| 15 |
78 |
|
N |
33 |
12 |
9539 |
◊ |
D |
x,y,z |
1_555 |
29 |
11 |
9505 |
241.9 |
-1.9 |
0.670 |
2 |
0 |
0 |
0.002 |
| 16 |
79 |
|
V |
27 |
12 |
9515 |
◊ |
O |
x,y,z |
1_555 |
25 |
8 |
9013 |
236.2 |
1.1 |
0.881 |
7 |
0 |
0 |
0.020 |
80 |
|
N |
28 |
12 |
9539 |
◊ |
W |
x,y,z |
1_555 |
25 |
8 |
9014 |
235.0 |
1.3 |
0.894 |
7 |
0 |
0 |
0.020 |
81 |
|
P |
29 |
12 |
9513 |
◊ |
U |
x,y,z |
1_555 |
26 |
8 |
9007 |
234.9 |
1.3 |
0.892 |
7 |
0 |
0 |
0.020 |
82 |
|
F |
26 |
12 |
9529 |
◊ |
G |
x,y,z |
1_555 |
25 |
8 |
9008 |
231.5 |
1.1 |
0.883 |
5 |
0 |
0 |
0.020 |
83 |
|
X |
26 |
12 |
9559 |
◊ |
M |
x,y,z |
1_555 |
23 |
8 |
9012 |
229.6 |
1.0 |
0.871 |
6 |
0 |
0 |
0.020 |
84 |
|
L |
26 |
12 |
9516 |
◊ |
A |
x,y,z |
1_555 |
25 |
8 |
9007 |
229.1 |
1.2 |
0.889 |
4 |
0 |
0 |
0.020 |
85 |
|
T |
26 |
12 |
9533 |
◊ |
Q |
x,y,z |
1_555 |
26 |
8 |
9019 |
227.1 |
0.9 |
0.872 |
5 |
0 |
0 |
0.020 |
86 |
|
H |
25 |
12 |
9519 |
◊ |
E |
x,y,z |
1_555 |
26 |
7 |
8998 |
226.7 |
1.0 |
0.878 |
6 |
0 |
0 |
0.020 |
87 |
|
B |
26 |
12 |
9542 |
◊ |
K |
x,y,z |
1_555 |
23 |
7 |
9012 |
224.2 |
1.1 |
0.879 |
6 |
0 |
0 |
0.020 |
88 |
|
R |
24 |
11 |
9531 |
◊ |
S |
x,y,z |
1_555 |
27 |
8 |
8999 |
223.5 |
1.1 |
0.883 |
6 |
0 |
0 |
0.020 |
89 |
|
J |
24 |
11 |
9534 |
◊ |
C |
x,y,z |
1_555 |
23 |
7 |
9007 |
216.6 |
0.8 |
0.862 |
6 |
0 |
0 |
0.020 |
90 |
|
D |
25 |
11 |
9505 |
◊ |
I |
x,y,z |
1_555 |
22 |
8 |
9003 |
215.1 |
1.2 |
0.887 |
6 |
0 |
0 |
0.020 |
| Average: |
227.5 |
1.1 |
0.881 |
6 |
0 |
0 |
0.020 |
| 17 |
91 |
|
[CYC]A:1084 |
16 |
1 |
874 |
◊ |
D |
x,y,z |
1_555 |
28 |
8 |
9505 |
195.8 |
-5.6 |
0.577 |
2 |
0 |
0 |
0.085 |
92 |
|
[CYC]K:1084 |
17 |
1 |
884 |
◊ |
H |
x,y,z |
1_555 |
29 |
8 |
9519 |
193.6 |
-5.3 |
0.679 |
2 |
0 |
0 |
0.085 |
93 |
|
[CYC]S:1084 |
16 |
1 |
888 |
◊ |
V |
x,y,z |
1_555 |
29 |
8 |
9515 |
192.2 |
-4.9 |
0.681 |
2 |
0 |
0 |
0.085 |
94 |
|
[CYC]Q:1084 |
16 |
1 |
873 |
◊ |
N |
x,y,z |
1_555 |
29 |
8 |
9539 |
191.6 |
-5.5 |
0.600 |
2 |
0 |
0 |
0.085 |
95 |
|
[CYC]C:1084 |
18 |
1 |
880 |
◊ |
F |
x,y,z |
1_555 |
30 |
8 |
9529 |
191.4 |
-5.0 |
0.723 |
2 |
0 |
0 |
0.085 |
96 |
|
[CYC]U:1084 |
17 |
1 |
877 |
◊ |
X |
x,y,z |
1_555 |
29 |
8 |
9559 |
189.8 |
-4.9 |
0.700 |
2 |
0 |
0 |
0.085 |
97 |
|
[CYC]W:1084 |
17 |
1 |
890 |
◊ |
T |
x,y,z |
1_555 |
30 |
8 |
9533 |
189.4 |
-5.4 |
0.670 |
2 |
0 |
0 |
0.085 |
98 |
|
[CYC]G:1084 |
16 |
1 |
893 |
◊ |
J |
x,y,z |
1_555 |
29 |
8 |
9534 |
188.4 |
-4.6 |
0.717 |
2 |
0 |
0 |
0.085 |
99 |
|
[CYC]E:1084 |
17 |
1 |
885 |
◊ |
B |
x,y,z |
1_555 |
28 |
8 |
9542 |
187.6 |
-5.1 |
0.671 |
2 |
0 |
0 |
0.085 |
100 |
|
[CYC]M:1084 |
16 |
1 |
875 |
◊ |
P |
x,y,z |
1_555 |
30 |
8 |
9513 |
187.1 |
-5.2 |
0.636 |
3 |
0 |
0 |
0.085 |
101 |
|
[CYC]O:1084 |
17 |
1 |
870 |
◊ |
R |
x,y,z |
1_555 |
29 |
8 |
9531 |
185.6 |
-4.8 |
0.711 |
2 |
0 |
0 |
0.085 |
| Average: |
190.2 |
-5.1 |
0.670 |
2 |
0 |
0 |
0.085 |
| 18 |
102 |
|
[BLA]I:1084 |
16 |
1 |
875 |
◊ |
L |
x,y,z |
1_555 |
30 |
8 |
9516 |
185.6 |
-5.1 |
0.667 |
2 |
0 |
0 |
0.009 |
| 19 |
103 |
|
N |
22 |
6 |
9539 |
◊ |
C |
x,y,z |
1_555 |
20 |
4 |
9007 |
181.6 |
-2.4 |
0.410 |
0 |
0 |
0 |
0.003 |
104 |
|
D |
22 |
6 |
9505 |
◊ |
M |
x,y,z |
1_555 |
17 |
4 |
9012 |
164.6 |
-2.4 |
0.426 |
0 |
0 |
0 |
0.003 |
| Average: |
173.1 |
-2.4 |
0.418 |
0 |
0 |
0 |
0.003 |
| 20 |
105 |
|
V |
14 |
5 |
9515 |
◊ |
H |
x,y,z-1 |
1_554 |
20 |
6 |
9519 |
180.4 |
-3.7 |
0.182 |
0 |
0 |
0 |
0.003 |
| 21 |
106 |
|
W |
20 |
6 |
9014 |
◊ |
I |
x-1,y,z |
1_455 |
22 |
6 |
9003 |
176.0 |
0.8 |
0.848 |
0 |
0 |
0 |
0.000 |
| 22 |
107 |
|
[BLA]X:1153 |
16 |
1 |
878 |
◊ |
M |
x,y,z |
1_555 |
24 |
7 |
9012 |
165.2 |
-2.4 |
0.856 |
1 |
0 |
0 |
0.029 |
108 |
|
[BLA]H:1153 |
15 |
1 |
871 |
◊ |
E |
x,y,z |
1_555 |
23 |
7 |
8998 |
165.0 |
-2.4 |
0.835 |
2 |
0 |
0 |
0.029 |
109 |
|
[BLA]B:1153 |
16 |
1 |
865 |
◊ |
K |
x,y,z |
1_555 |
22 |
7 |
9012 |
162.4 |
-1.9 |
0.872 |
2 |
0 |
0 |
0.029 |
110 |
|
[BLA]T:1153 |
14 |
1 |
858 |
◊ |
Q |
x,y,z |
1_555 |
24 |
7 |
9019 |
162.2 |
-2.1 |
0.853 |
1 |
0 |
0 |
0.029 |
111 |
|
[BLA]L:1153 |
16 |
1 |
870 |
◊ |
A |
x,y,z |
1_555 |
24 |
7 |
9007 |
161.9 |
-2.2 |
0.858 |
1 |
0 |
0 |
0.029 |
112 |
|
[BLA]P:1153 |
16 |
1 |
862 |
◊ |
U |
x,y,z |
1_555 |
24 |
7 |
9007 |
161.7 |
-1.8 |
0.878 |
1 |
0 |
0 |
0.029 |
113 |
|
[BLA]R:1153 |
15 |
1 |
863 |
◊ |
S |
x,y,z |
1_555 |
24 |
7 |
8999 |
161.6 |
-2.3 |
0.847 |
1 |
0 |
0 |
0.029 |
114 |
|
[BLA]N:1153 |
14 |
1 |
860 |
◊ |
W |
x,y,z |
1_555 |
24 |
7 |
9014 |
160.5 |
-2.2 |
0.849 |
1 |
0 |
0 |
0.029 |
115 |
|
[BLA]D:1153 |
16 |
1 |
875 |
◊ |
I |
x,y,z |
1_555 |
22 |
7 |
9003 |
157.1 |
-2.1 |
0.854 |
1 |
0 |
0 |
0.029 |
116 |
|
[BLA]F:1153 |
16 |
1 |
868 |
◊ |
G |
x,y,z |
1_555 |
22 |
7 |
9008 |
156.7 |
-1.8 |
0.866 |
1 |
0 |
0 |
0.029 |
117 |
|
[BLA]V:1153 |
16 |
1 |
866 |
◊ |
O |
x,y,z |
1_555 |
21 |
6 |
9013 |
154.5 |
-1.6 |
0.877 |
1 |
0 |
0 |
0.029 |
118 |
|
[BLA]J:1153 |
14 |
1 |
860 |
◊ |
C |
x,y,z |
1_555 |
21 |
7 |
9007 |
150.4 |
-1.6 |
0.864 |
1 |
0 |
0 |
0.029 |
| Average: |
159.9 |
-2.0 |
0.859 |
1 |
0 |
0 |
0.029 |
| 23 |
119 |
|
P |
17 |
8 |
9513 |
◊ |
E |
x,y,z-1 |
1_554 |
18 |
7 |
8998 |
154.2 |
-0.6 |
0.594 |
0 |
0 |
0 |
0.000 |
| 24 |
120 |
|
L |
15 |
4 |
9516 |
◊ |
R |
-x+1,y-1/2,-z+1 |
2_646 |
18 |
5 |
9531 |
137.4 |
-1.9 |
0.425 |
0 |
0 |
0 |
0.000 |
| 25 |
121 |
|
U |
15 |
7 |
9007 |
◊ |
H |
x,y,z-1 |
1_554 |
15 |
5 |
9519 |
124.0 |
-2.1 |
0.372 |
0 |
0 |
0 |
0.002 |
| 26 |
122 |
|
O |
13 |
4 |
9013 |
◊ |
K |
x-1,y,z-1 |
1_454 |
15 |
5 |
9012 |
115.3 |
0.0 |
0.747 |
1 |
0 |
0 |
0.000 |
| 27 |
123 |
|
X |
12 |
5 |
9559 |
◊ |
V |
x,y,z |
1_555 |
14 |
4 |
9515 |
114.5 |
-1.0 |
0.534 |
2 |
0 |
0 |
0.013 |
124 |
|
J |
11 |
5 |
9534 |
◊ |
H |
x,y,z |
1_555 |
15 |
4 |
9519 |
111.4 |
-1.1 |
0.480 |
1 |
0 |
0 |
0.013 |
125 |
|
V |
11 |
4 |
9515 |
◊ |
T |
x,y,z |
1_555 |
12 |
4 |
9533 |
109.6 |
-1.0 |
0.496 |
1 |
0 |
0 |
0.013 |
126 |
|
X |
14 |
4 |
9559 |
◊ |
T |
x,y,z |
1_555 |
10 |
4 |
9533 |
108.7 |
-1.0 |
0.476 |
1 |
0 |
0 |
0.013 |
127 |
|
L |
10 |
4 |
9516 |
◊ |
J |
x,y,z |
1_555 |
14 |
4 |
9534 |
108.4 |
-1.0 |
0.480 |
1 |
0 |
0 |
0.013 |
128 |
|
R |
15 |
4 |
9531 |
◊ |
N |
x,y,z |
1_555 |
10 |
4 |
9539 |
108.3 |
-1.0 |
0.492 |
1 |
0 |
0 |
0.013 |
129 |
|
L |
14 |
4 |
9516 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
9519 |
108.2 |
-1.0 |
0.475 |
1 |
0 |
0 |
0.013 |
130 |
|
D |
10 |
4 |
9505 |
◊ |
B |
x,y,z |
1_555 |
13 |
4 |
9542 |
106.3 |
-1.0 |
0.487 |
1 |
0 |
0 |
0.013 |
131 |
|
F |
10 |
4 |
9529 |
◊ |
D |
x,y,z |
1_555 |
14 |
4 |
9505 |
104.9 |
-0.9 |
0.501 |
2 |
0 |
0 |
0.013 |
132 |
|
F |
14 |
4 |
9529 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
9542 |
104.4 |
-0.9 |
0.470 |
1 |
0 |
0 |
0.013 |
133 |
|
R |
10 |
4 |
9531 |
◊ |
P |
x,y,z |
1_555 |
12 |
4 |
9513 |
101.2 |
-0.9 |
0.501 |
1 |
0 |
0 |
0.013 |
134 |
|
P |
10 |
4 |
9513 |
◊ |
N |
x,y,z |
1_555 |
13 |
4 |
9539 |
100.9 |
-0.9 |
0.496 |
1 |
0 |
0 |
0.013 |
| Average: |
107.3 |
-1.0 |
0.491 |
1 |
0 |
0 |
0.013 |
| 28 |
135 |
|
G |
16 |
4 |
9008 |
◊ |
L |
x-1,y,z |
1_455 |
14 |
7 |
9516 |
112.0 |
-1.1 |
0.555 |
0 |
0 |
0 |
0.000 |
| 29 |
136 |
|
[BLA]V:1153 |
13 |
1 |
866 |
◊ |
U |
x,y,z |
1_555 |
11 |
4 |
9007 |
100.9 |
-2.6 |
0.325 |
0 |
0 |
0 |
0.030 |
137 |
|
[BLA]R:1153 |
13 |
1 |
863 |
◊ |
Q |
x,y,z |
1_555 |
11 |
4 |
9019 |
97.6 |
-2.5 |
0.336 |
0 |
0 |
0 |
0.030 |
138 |
|
[BLA]F:1153 |
13 |
1 |
868 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
8998 |
96.7 |
-2.6 |
0.378 |
0 |
0 |
0 |
0.030 |
139 |
|
[BLA]L:1153 |
13 |
1 |
870 |
◊ |
K |
x,y,z |
1_555 |
12 |
4 |
9012 |
96.7 |
-2.5 |
0.373 |
0 |
0 |
0 |
0.030 |
140 |
|
[BLA]T:1153 |
13 |
1 |
858 |
◊ |
S |
x,y,z |
1_555 |
11 |
4 |
8999 |
96.1 |
-2.4 |
0.341 |
0 |
0 |
0 |
0.030 |
141 |
|
[BLA]B:1153 |
13 |
1 |
865 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
9007 |
96.0 |
-2.5 |
0.342 |
0 |
0 |
0 |
0.030 |
142 |
|
[BLA]N:1153 |
13 |
1 |
860 |
◊ |
M |
x,y,z |
1_555 |
12 |
4 |
9012 |
95.9 |
-2.4 |
0.378 |
0 |
0 |
0 |
0.030 |
143 |
|
[BLA]D:1153 |
13 |
1 |
875 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
9007 |
94.9 |
-2.5 |
0.385 |
0 |
0 |
0 |
0.030 |
144 |
|
[BLA]P:1153 |
13 |
1 |
862 |
◊ |
O |
x,y,z |
1_555 |
12 |
4 |
9013 |
92.5 |
-2.3 |
0.399 |
0 |
0 |
0 |
0.030 |
145 |
|
[BLA]J:1153 |
12 |
1 |
860 |
◊ |
I |
x,y,z |
1_555 |
10 |
4 |
9003 |
92.1 |
-2.3 |
0.364 |
0 |
0 |
0 |
0.030 |
146 |
|
[BLA]H:1153 |
13 |
1 |
871 |
◊ |
G |
x,y,z |
1_555 |
10 |
4 |
9008 |
90.3 |
-2.3 |
0.326 |
0 |
0 |
0 |
0.030 |
147 |
|
[BLA]X:1153 |
13 |
1 |
878 |
◊ |
W |
x,y,z |
1_555 |
8 |
3 |
9014 |
81.6 |
-2.0 |
0.305 |
0 |
0 |
0 |
0.030 |
| Average: |
94.3 |
-2.4 |
0.354 |
0 |
0 |
0 |
0.030 |
| 30 |
148 |
|
X |
14 |
7 |
9559 |
◊ |
P |
-x+1,y-1/2,-z+1 |
2_646 |
17 |
7 |
9513 |
99.4 |
-1.4 |
0.545 |
1 |
0 |
0 |
0.000 |
| 31 |
149 |
|
Q |
11 |
5 |
9019 |
◊ |
M |
x-1,y,z |
1_455 |
11 |
5 |
9012 |
88.6 |
0.5 |
0.787 |
1 |
0 |
0 |
0.000 |
150 |
|
C |
13 |
6 |
9007 |
◊ |
A |
x-1,y,z |
1_455 |
7 |
5 |
9007 |
87.8 |
0.3 |
0.779 |
2 |
0 |
0 |
0.000 |
| Average: |
88.2 |
0.4 |
0.783 |
2 |
0 |
0 |
0.000 |
| 32 |
151 |
|
T |
8 |
5 |
9533 |
◊ |
U |
x-1,y,z |
1_455 |
10 |
3 |
9007 |
76.0 |
-0.4 |
0.631 |
0 |
0 |
0 |
0.000 |
| 33 |
152 |
|
[BLA]V:1153 |
9 |
1 |
866 |
◊ |
H |
x,y,z-1 |
1_554 |
8 |
3 |
9519 |
69.8 |
-1.8 |
0.756 |
0 |
0 |
0 |
0.001 |
| 34 |
153 |
|
[BLA]P:1153 |
6 |
1 |
862 |
◊ |
E |
x,y,z-1 |
1_554 |
7 |
3 |
8998 |
67.5 |
-2.2 |
0.511 |
0 |
0 |
0 |
0.002 |
| 35 |
154 |
|
W |
6 |
3 |
9014 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
9007 |
66.5 |
-0.6 |
0.542 |
0 |
0 |
0 |
0.000 |
155 |
|
M |
4 |
2 |
9012 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
9003 |
38.0 |
-0.6 |
0.426 |
0 |
0 |
0 |
0.000 |
| Average: |
52.2 |
-0.6 |
0.484 |
0 |
0 |
0 |
0.001 |
| 36 |
156 |
|
G |
6 |
1 |
9008 |
◊ |
[BLA]L:1153 |
x-1,y,z |
1_455 |
8 |
1 |
870 |
59.4 |
-0.8 |
0.850 |
0 |
0 |
0 |
0.000 |
| 37 |
157 |
|
T |
10 |
6 |
9533 |
◊ |
R |
-x,y-1/2,-z+1 |
2_546 |
7 |
5 |
9531 |
52.1 |
-0.8 |
0.511 |
0 |
0 |
0 |
0.000 |
| 38 |
158 |
|
[BLA]N:1153 |
5 |
1 |
860 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
9505 |
35.8 |
-0.7 |
0.647 |
0 |
0 |
0 |
0.000 |
159 |
|
[BLA]D:1153 |
3 |
1 |
875 |
◊ |
N |
x,y,z |
1_555 |
3 |
2 |
9539 |
16.3 |
-0.5 |
0.575 |
0 |
0 |
0 |
0.000 |
| Average: |
26.0 |
-0.6 |
0.611 |
0 |
0 |
0 |
0.001 |
| 39 |
160 |
|
J |
4 |
2 |
9534 |
◊ |
W |
x,y,z |
1_555 |
5 |
3 |
9014 |
35.8 |
-0.8 |
0.376 |
0 |
0 |
0 |
0.000 |
161 |
|
X |
3 |
2 |
9559 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
9003 |
20.0 |
-0.5 |
0.445 |
0 |
0 |
0 |
0.000 |
| Average: |
27.9 |
-0.6 |
0.411 |
0 |
0 |
0 |
0.001 |
| 40 |
162 |
|
[BLA]T:1153 |
5 |
1 |
858 |
◊ |
U |
x-1,y,z |
1_455 |
6 |
2 |
9007 |
35.7 |
-0.8 |
0.745 |
0 |
0 |
0 |
0.000 |
| 41 |
163 |
|
L |
2 |
2 |
9516 |
◊ |
B |
-x+2,y-1/2,-z+2 |
2_747 |
6 |
3 |
9542 |
33.8 |
-0.6 |
0.303 |
0 |
0 |
0 |
0.000 |
| 42 |
164 |
|
Q |
7 |
3 |
9019 |
◊ |
I |
x-1,y,z |
1_455 |
5 |
3 |
9003 |
32.4 |
-0.5 |
0.508 |
0 |
0 |
0 |
0.000 |
165 |
|
W |
4 |
2 |
9014 |
◊ |
A |
x-1,y,z |
1_455 |
4 |
2 |
9007 |
20.5 |
-0.3 |
0.539 |
0 |
0 |
0 |
0.000 |
| Average: |
26.5 |
-0.4 |
0.523 |
0 |
0 |
0 |
0.000 |
| 43 |
166 |
|
C |
2 |
1 |
9007 |
◊ |
[BLA]L:1153 |
x-1,y,z |
1_455 |
4 |
1 |
870 |
32.4 |
-1.7 |
0.261 |
0 |
0 |
0 |
0.000 |
| 44 |
167 |
|
S |
5 |
2 |
8999 |
◊ |
U |
x-1,y,z |
1_455 |
3 |
1 |
9007 |
27.0 |
0.4 |
0.805 |
0 |
0 |
0 |
0.000 |
| 45 |
168 |
|
[BLA]T:1153 |
4 |
1 |
858 |
◊ |
M |
x-1,y,z |
1_455 |
3 |
2 |
9012 |
27.0 |
-0.7 |
0.572 |
0 |
0 |
0 |
0.000 |
| 46 |
169 |
|
[BLA]N:1153 |
5 |
1 |
860 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
9007 |
26.8 |
-0.8 |
0.764 |
0 |
0 |
0 |
0.001 |
170 |
|
[BLA]D:1153 |
4 |
1 |
875 |
◊ |
M |
x,y,z |
1_555 |
2 |
2 |
9012 |
17.6 |
-0.9 |
0.487 |
0 |
0 |
0 |
0.001 |
| Average: |
22.2 |
-0.8 |
0.625 |
0 |
0 |
0 |
0.001 |
| 47 |
171 |
|
[BLA]X:1153 |
4 |
1 |
878 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
9003 |
21.3 |
-0.5 |
0.767 |
0 |
0 |
0 |
0.000 |
| 48 |
172 |
|
C |
4 |
3 |
9007 |
◊ |
L |
x-1,y,z |
1_455 |
2 |
1 |
9516 |
20.7 |
-0.1 |
0.653 |
0 |
0 |
0 |
0.000 |
173 |
|
T |
1 |
1 |
9533 |
◊ |
M |
x-1,y,z |
1_455 |
1 |
1 |
9012 |
2.0 |
0.0 |
0.765 |
0 |
0 |
0 |
0.000 |
| Average: |
11.3 |
-0.0 |
0.709 |
0 |
0 |
0 |
0.000 |
| 49 |
174 |
|
[BLA]J:1153 |
3 |
1 |
860 |
◊ |
W |
x,y,z |
1_555 |
3 |
1 |
9014 |
16.4 |
-0.2 |
0.765 |
0 |
0 |
0 |
0.000 |
| 50 |
175 |
|
O |
2 |
1 |
9013 |
◊ |
G |
x,y,z-1 |
1_554 |
2 |
2 |
9008 |
16.4 |
-0.4 |
0.362 |
0 |
0 |
0 |
0.000 |
| 51 |
176 |
|
H |
3 |
2 |
9519 |
◊ |
F |
-x+1,y-1/2,-z+2 |
2_647 |
3 |
2 |
9529 |
15.8 |
0.2 |
0.753 |
0 |
0 |
0 |
0.000 |
| 52 |
177 |
|
O |
3 |
2 |
9013 |
◊ |
F |
x,y,z-1 |
1_554 |
1 |
1 |
9529 |
15.1 |
-0.2 |
0.337 |
0 |
0 |
0 |
0.000 |
| 53 |
178 |
|
J |
5 |
2 |
9534 |
◊ |
R |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
9531 |
13.0 |
-0.3 |
0.456 |
0 |
0 |
0 |
0.000 |
| 54 |
179 |
|
G |
1 |
1 |
9008 |
◊ |
K |
x-1,y,z |
1_455 |
1 |
1 |
9012 |
8.7 |
0.0 |
0.478 |
0 |
0 |
0 |
0.000 |
| 55 |
180 |
|
[BLA]P:1153 |
2 |
1 |
862 |
◊ |
H |
x,y,z-1 |
1_554 |
2 |
1 |
9519 |
8.2 |
-0.3 |
0.589 |
0 |
0 |
0 |
0.000 |
| 56 |
181 |
|
[CYC]C:1084 |
1 |
1 |
880 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
9505 |
3.1 |
0.0 |
0.806 |
0 |
0 |
0 |
0.000 |
182 |
|
[CYC]A:1084 |
1 |
1 |
874 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
9542 |
2.9 |
-0.0 |
0.786 |
0 |
0 |
0 |
0.000 |
183 |
|
[CYC]Q:1084 |
1 |
1 |
873 |
◊ |
R |
x,y,z |
1_555 |
1 |
1 |
9531 |
2.8 |
-0.0 |
0.784 |
0 |
0 |
0 |
0.000 |
184 |
|
[CYC]S:1084 |
1 |
1 |
888 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
9533 |
2.5 |
-0.0 |
0.781 |
0 |
0 |
0 |
0.000 |
185 |
|
[CYC]E:1084 |
1 |
1 |
885 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
9529 |
1.5 |
0.0 |
0.796 |
0 |
0 |
0 |
0.000 |
186 |
|
[CYC]U:1084 |
1 |
1 |
877 |
◊ |
V |
x,y,z |
1_555 |
1 |
1 |
9515 |
1.3 |
-0.0 |
0.759 |
0 |
0 |
0 |
0.000 |
187 |
|
[CYC]M:1084 |
1 |
1 |
875 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
9539 |
1.1 |
0.0 |
0.794 |
0 |
0 |
0 |
0.000 |
| Average: |
2.2 |
0.0 |
0.787 |
0 |
0 |
0 |
0.000 |
| 57 |
188 |
|
V |
2 |
2 |
9515 |
◊ |
G |
x,y,z-1 |
1_554 |
1 |
1 |
9008 |
3.0 |
0.1 |
0.701 |
0 |
0 |
0 |
0.000 |
| 58 |
189 |
|
G |
1 |
1 |
9008 |
◊ |
B |
-x+1,y-1/2,-z+2 |
2_647 |
1 |
1 |
9542 |
2.9 |
-0.1 |
0.438 |
0 |
0 |
0 |
0.000 |
| 59 |
190 |
|
[BLA]R:1153 |
2 |
1 |
863 |
◊ |
M |
x-1,y,z |
1_455 |
1 |
1 |
9012 |
2.2 |
-0.0 |
0.821 |
0 |
0 |
0 |
0.000 |
| 60 |
191 |
|
O |
1 |
1 |
9013 |
◊ |
[BLA]F:1153 |
x,y,z-1 |
1_554 |
1 |
1 |
868 |
1.7 |
-0.0 |
0.766 |
0 |
0 |
0 |
0.000 |
| 61 |
192 |
|
O |
1 |
1 |
9013 |
◊ |
H |
x,y,z-1 |
1_554 |
1 |
1 |
9519 |
1.6 |
-0.1 |
0.500 |
0 |
0 |
0 |
0.000 |
| 62 |
193 |
|
[BLA]I:1084 |
1 |
1 |
875 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
9534 |
1.3 |
0.0 |
0.825 |
0 |
0 |
0 |
0.000 |
|