## |
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 |
|
B |
189 |
51 |
18679 |
◊ |
A |
x,y,z |
1_555 |
221 |
64 |
20140 |
1970.4 |
-20.4 |
0.115 |
29 |
8 |
0 |
0.494 |
2 |
|
O |
190 |
50 |
18626 |
◊ |
N |
x,y,z |
1_555 |
225 |
61 |
19995 |
1966.5 |
-19.1 |
0.162 |
30 |
8 |
0 |
0.494 |
Average: |
1968.4 |
-19.7 |
0.138 |
30 |
8 |
0 |
0.494 |
2 |
3 |
|
V |
150 |
34 |
4432 |
◊ |
O |
x,y,z |
1_555 |
195 |
63 |
18626 |
1683.7 |
-18.8 |
0.419 |
16 |
1 |
0 |
1.000 |
4 |
|
I |
146 |
35 |
4561 |
◊ |
B |
x,y,z |
1_555 |
195 |
63 |
18679 |
1651.7 |
-18.7 |
0.343 |
12 |
0 |
0 |
1.000 |
Average: |
1667.7 |
-18.7 |
0.381 |
14 |
1 |
0 |
1.000 |
3 |
5 |
|
D |
154 |
39 |
15518 |
◊ |
C |
x,y,z |
1_555 |
151 |
40 |
19643 |
1462.0 |
-19.4 |
0.570 |
15 |
3 |
0 |
0.166 |
6 |
|
Q |
154 |
39 |
15513 |
◊ |
P |
x,y,z |
1_555 |
152 |
39 |
19602 |
1442.5 |
-19.7 |
0.574 |
15 |
3 |
0 |
0.166 |
Average: |
1452.2 |
-19.6 |
0.572 |
15 |
3 |
0 |
0.166 |
4 |
7 |
|
F |
125 |
30 |
7667 |
◊ |
C |
x,y,z |
1_555 |
119 |
30 |
19643 |
1191.3 |
-18.4 |
0.322 |
9 |
1 |
0 |
0.187 |
8 |
|
S |
129 |
30 |
7951 |
◊ |
P |
x,y,z |
1_555 |
120 |
30 |
19602 |
1190.5 |
-18.0 |
0.304 |
10 |
1 |
0 |
0.187 |
Average: |
1190.9 |
-18.2 |
0.313 |
10 |
1 |
0 |
0.187 |
5 |
9 |
|
H |
119 |
29 |
5836 |
◊ |
D |
x,y,z |
1_555 |
127 |
37 |
15518 |
1134.8 |
-20.4 |
0.077 |
11 |
3 |
0 |
0.563 |
10 |
|
U |
120 |
30 |
5516 |
◊ |
Q |
x,y,z |
1_555 |
127 |
36 |
15513 |
1133.1 |
-20.9 |
0.063 |
11 |
4 |
0 |
0.563 |
Average: |
1133.9 |
-20.6 |
0.070 |
11 |
4 |
0 |
0.563 |
6 |
11 |
|
P |
108 |
31 |
19602 |
◊ |
C |
x,y,z |
1_555 |
107 |
31 |
19643 |
1042.5 |
-21.6 |
0.374 |
5 |
0 |
0 |
0.099 |
7 |
12 |
|
E |
90 |
23 |
13483 |
◊ |
A |
x,y,z |
1_555 |
118 |
33 |
20140 |
946.7 |
-3.5 |
0.726 |
13 |
2 |
0 |
0.067 |
13 |
|
R |
93 |
24 |
12815 |
◊ |
N |
x,y,z |
1_555 |
115 |
34 |
19995 |
934.1 |
-3.8 |
0.740 |
14 |
2 |
0 |
0.067 |
Average: |
940.4 |
-3.6 |
0.733 |
14 |
2 |
0 |
0.067 |
8 |
14 |
|
T |
84 |
21 |
8618 |
◊ |
P |
x,y,z |
1_555 |
114 |
32 |
19602 |
919.1 |
-18.5 |
0.284 |
2 |
1 |
0 |
0.124 |
15 |
|
G |
80 |
21 |
8724 |
◊ |
C |
x,y,z |
1_555 |
109 |
32 |
19643 |
904.4 |
-19.0 |
0.224 |
1 |
0 |
0 |
0.124 |
Average: |
911.7 |
-18.7 |
0.254 |
2 |
1 |
0 |
0.124 |
9 |
16 |
|
J |
85 |
19 |
5771 |
◊ |
D |
x,y,z |
1_555 |
94 |
25 |
15518 |
840.8 |
-8.0 |
0.650 |
8 |
4 |
0 |
0.136 |
17 |
|
W |
83 |
18 |
5607 |
◊ |
Q |
x,y,z |
1_555 |
94 |
25 |
15513 |
832.0 |
-8.8 |
0.605 |
7 |
4 |
0 |
0.136 |
Average: |
836.4 |
-8.4 |
0.627 |
8 |
4 |
0 |
0.136 |
10 |
18 |
|
G |
88 |
20 |
8724 |
◊ |
A |
x,y,z |
1_555 |
100 |
26 |
20140 |
825.1 |
-7.3 |
0.517 |
18 |
4 |
0 |
0.108 |
19 |
|
T |
87 |
20 |
8618 |
◊ |
N |
x,y,z |
1_555 |
97 |
27 |
19995 |
816.1 |
-6.5 |
0.546 |
18 |
4 |
0 |
0.108 |
Average: |
820.6 |
-6.9 |
0.531 |
18 |
4 |
0 |
0.108 |
11 |
20 |
|
V |
81 |
24 |
4432 |
◊ |
N |
x,y,z |
1_555 |
97 |
30 |
19995 |
793.5 |
-6.4 |
0.611 |
13 |
0 |
0 |
1.000 |
21 |
|
I |
76 |
24 |
4561 |
◊ |
A |
x,y,z |
1_555 |
88 |
27 |
20140 |
754.6 |
-6.0 |
0.574 |
12 |
0 |
0 |
1.000 |
Average: |
774.0 |
-6.2 |
0.592 |
13 |
0 |
0 |
1.000 |
12 |
22 |
|
G |
82 |
21 |
8724 |
◊ |
D |
x,y,z |
1_555 |
86 |
19 |
15518 |
752.0 |
-9.7 |
0.557 |
9 |
0 |
0 |
0.117 |
23 |
|
T |
82 |
20 |
8618 |
◊ |
Q |
x,y,z |
1_555 |
84 |
19 |
15513 |
736.5 |
-9.3 |
0.580 |
8 |
0 |
0 |
0.117 |
Average: |
744.3 |
-9.5 |
0.568 |
9 |
0 |
0 |
0.117 |
13 |
24 |
|
E |
76 |
24 |
13483 |
◊ |
D |
x,y,z |
1_555 |
70 |
21 |
15518 |
751.9 |
-10.6 |
0.251 |
5 |
1 |
0 |
0.150 |
25 |
|
R |
78 |
27 |
12815 |
◊ |
Q |
x,y,z |
1_555 |
70 |
21 |
15513 |
743.1 |
-11.4 |
0.236 |
5 |
1 |
0 |
0.150 |
Average: |
747.5 |
-11.0 |
0.244 |
5 |
1 |
0 |
0.150 |
14 |
26 |
|
[PEE]P:3007 |
48 |
1 |
1159 |
f |
P |
x,y,z |
1_555 |
96 |
29 |
19602 |
688.9 |
-17.2 |
0.621 |
5 |
0 |
0 |
0.161 |
27 |
|
[PEE]C:2007 |
47 |
1 |
1164 |
f |
C |
x,y,z |
1_555 |
94 |
29 |
19643 |
688.4 |
-17.2 |
0.602 |
5 |
0 |
0 |
0.161 |
Average: |
688.7 |
-17.2 |
0.612 |
5 |
0 |
0 |
0.161 |
15 |
28 |
|
J |
76 |
17 |
5771 |
◊ |
E |
x,y,z |
1_555 |
76 |
17 |
13483 |
679.1 |
-11.4 |
0.353 |
5 |
5 |
0 |
0.314 |
29 |
|
W |
73 |
17 |
5607 |
◊ |
R |
x,y,z |
1_555 |
75 |
17 |
12815 |
677.8 |
-11.3 |
0.384 |
6 |
5 |
0 |
0.314 |
Average: |
678.5 |
-11.4 |
0.368 |
6 |
5 |
0 |
0.314 |
16 |
30 |
|
O |
72 |
20 |
18626 |
◊ |
B |
x,y,z |
1_555 |
72 |
20 |
18679 |
656.1 |
-5.5 |
0.420 |
10 |
6 |
0 |
0.021 |
17 |
31 |
|
[HEM]P:501 |
43 |
1 |
789 |
f |
P |
x,y,z |
1_555 |
82 |
31 |
19602 |
595.1 |
-23.2 |
0.628 |
2 |
0 |
0 |
0.201 |
32 |
|
[HEM]C:501 |
43 |
1 |
787 |
f |
C |
x,y,z |
1_555 |
88 |
31 |
19643 |
592.1 |
-23.1 |
0.660 |
3 |
0 |
0 |
0.201 |
Average: |
593.6 |
-23.2 |
0.644 |
3 |
0 |
0 |
0.201 |
18 |
33 |
|
[HEC]D:501 |
43 |
1 |
819 |
cf |
D |
x,y,z |
1_555 |
72 |
30 |
15518 |
576.6 |
-21.3 |
0.387 |
3 |
0 |
0 |
0.481 |
34 |
|
[HEC]Q:501 |
43 |
1 |
816 |
cf |
Q |
x,y,z |
1_555 |
72 |
30 |
15513 |
574.5 |
-21.2 |
0.395 |
3 |
0 |
0 |
0.481 |
Average: |
575.5 |
-21.3 |
0.391 |
3 |
0 |
0 |
0.481 |
19 |
35 |
|
[HEM]P:502 |
43 |
1 |
808 |
f |
P |
x,y,z |
1_555 |
87 |
31 |
19602 |
576.1 |
-21.2 |
0.719 |
5 |
0 |
0 |
0.195 |
36 |
|
[HEM]C:502 |
43 |
1 |
806 |
f |
C |
x,y,z |
1_555 |
86 |
29 |
19643 |
570.5 |
-21.0 |
0.714 |
6 |
0 |
0 |
0.195 |
Average: |
573.3 |
-21.1 |
0.716 |
6 |
0 |
0 |
0.195 |
20 |
37 |
|
R |
58 |
21 |
12815 |
◊ |
C |
x,y,z |
1_555 |
58 |
15 |
19643 |
562.3 |
-7.9 |
0.568 |
7 |
0 |
0 |
0.029 |
38 |
|
E |
58 |
21 |
13483 |
◊ |
P |
x,y,z |
1_555 |
61 |
15 |
19602 |
546.8 |
-7.2 |
0.611 |
5 |
0 |
0 |
0.029 |
Average: |
554.5 |
-7.6 |
0.590 |
6 |
0 |
0 |
0.029 |
21 |
39 |
|
T |
57 |
13 |
8618 |
◊ |
R |
x,y,z |
1_555 |
64 |
19 |
12815 |
552.2 |
-3.9 |
0.743 |
9 |
3 |
0 |
0.071 |
40 |
|
G |
58 |
13 |
8724 |
◊ |
E |
x,y,z |
1_555 |
65 |
19 |
13483 |
549.8 |
-3.5 |
0.732 |
8 |
3 |
0 |
0.071 |
Average: |
551.0 |
-3.7 |
0.738 |
9 |
3 |
0 |
0.071 |
22 |
41 |
|
R |
49 |
12 |
12815 |
◊ |
P |
x,y,z |
1_555 |
43 |
15 |
19602 |
473.9 |
-7.7 |
0.424 |
4 |
2 |
0 |
0.031 |
42 |
|
E |
50 |
13 |
13483 |
◊ |
C |
x,y,z |
1_555 |
43 |
16 |
19643 |
473.0 |
-7.8 |
0.390 |
3 |
2 |
0 |
0.031 |
Average: |
473.4 |
-7.7 |
0.407 |
4 |
2 |
0 |
0.031 |
23 |
43 |
|
C |
53 |
16 |
19643 |
◊ |
A |
x,y,z |
1_555 |
42 |
13 |
20140 |
447.9 |
-1.0 |
0.816 |
7 |
3 |
0 |
0.028 |
44 |
|
P |
49 |
15 |
19602 |
◊ |
N |
x,y,z |
1_555 |
43 |
13 |
19995 |
440.7 |
-1.2 |
0.807 |
7 |
3 |
0 |
0.028 |
Average: |
444.3 |
-1.1 |
0.811 |
7 |
3 |
0 |
0.028 |
24 |
45 |
|
G |
47 |
14 |
8724 |
◊ |
F |
x,y,z |
1_555 |
48 |
10 |
7667 |
444.7 |
-1.6 |
0.681 |
6 |
3 |
0 |
0.030 |
46 |
|
T |
48 |
14 |
8618 |
◊ |
S |
x,y,z |
1_555 |
49 |
11 |
7951 |
444.2 |
-1.7 |
0.634 |
6 |
3 |
0 |
0.030 |
Average: |
444.4 |
-1.7 |
0.658 |
6 |
3 |
0 |
0.030 |
25 |
47 |
|
S |
46 |
11 |
7951 |
◊ |
Q |
x,y,z |
1_555 |
41 |
10 |
15513 |
421.8 |
-6.5 |
0.279 |
5 |
2 |
0 |
0.042 |
48 |
|
F |
43 |
10 |
7667 |
◊ |
D |
x,y,z |
1_555 |
36 |
8 |
15518 |
397.6 |
-6.4 |
0.267 |
4 |
2 |
0 |
0.042 |
Average: |
409.7 |
-6.4 |
0.273 |
5 |
2 |
0 |
0.042 |
26 |
49 |
|
[IKR]P:3001 |
24 |
1 |
622 |
f |
P |
x,y,z |
1_555 |
64 |
23 |
19602 |
421.4 |
-5.4 |
0.636 |
1 |
0 |
0 |
0.048 |
50 |
|
[IKR]C:2001 |
24 |
1 |
618 |
f |
C |
x,y,z |
1_555 |
66 |
23 |
19643 |
417.0 |
-5.3 |
0.652 |
1 |
0 |
0 |
0.048 |
Average: |
419.2 |
-5.4 |
0.644 |
1 |
0 |
0 |
0.048 |
27 |
51 |
|
H |
51 |
14 |
5836 |
◊ |
G |
x,y,z |
1_555 |
42 |
9 |
8724 |
389.3 |
2.4 |
0.842 |
10 |
10 |
0 |
0.009 |
52 |
|
U |
45 |
13 |
5516 |
◊ |
T |
x,y,z |
1_555 |
33 |
6 |
8618 |
362.0 |
3.9 |
0.925 |
8 |
10 |
0 |
0.009 |
Average: |
375.7 |
3.2 |
0.884 |
9 |
10 |
0 |
0.009 |
28 |
53 |
|
F |
45 |
11 |
7667 |
◊ |
O |
x,y,z |
1_555 |
41 |
13 |
18626 |
388.6 |
-3.0 |
0.459 |
5 |
4 |
0 |
0.022 |
54 |
|
S |
44 |
12 |
7951 |
◊ |
B |
x,y,z |
1_555 |
41 |
13 |
18679 |
384.8 |
-2.9 |
0.426 |
5 |
3 |
0 |
0.022 |
Average: |
386.7 |
-3.0 |
0.442 |
5 |
4 |
0 |
0.022 |
29 |
55 |
|
[PEE]R:3005 |
36 |
1 |
1341 |
f |
R |
x,y,z |
1_555 |
40 |
13 |
12815 |
374.6 |
-8.2 |
0.286 |
1 |
0 |
0 |
0.185 |
56 |
|
[PEE]E:2005 |
36 |
1 |
1342 |
f |
E |
x,y,z |
1_555 |
39 |
13 |
13483 |
372.0 |
-8.1 |
0.247 |
1 |
0 |
0 |
0.185 |
Average: |
373.3 |
-8.2 |
0.266 |
1 |
0 |
0 |
0.185 |
30 |
57 |
|
[UQ]C:2002 |
19 |
1 |
495 |
f |
C |
x,y,z |
1_555 |
45 |
20 |
19643 |
356.6 |
-3.7 |
0.586 |
2 |
0 |
0 |
0.028 |
31 |
58 |
|
[UQ]P:3002 |
19 |
1 |
498 |
f |
P |
x,y,z |
1_555 |
45 |
20 |
19602 |
351.4 |
-3.7 |
0.575 |
3 |
0 |
0 |
0.031 |
32 |
59 |
|
F |
32 |
10 |
7667 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
41 |
11 |
15518 |
330.6 |
0.6 |
0.838 |
7 |
1 |
0 |
0.000 |
33 |
60 |
|
[PEE]R:3005 |
24 |
1 |
1341 |
◊ |
W |
x,y,z |
1_555 |
33 |
10 |
5607 |
277.4 |
-5.6 |
0.641 |
1 |
0 |
0 |
0.130 |
61 |
|
[PEE]E:2005 |
24 |
1 |
1342 |
◊ |
J |
x,y,z |
1_555 |
33 |
10 |
5771 |
273.1 |
-5.5 |
0.629 |
1 |
0 |
0 |
0.130 |
Average: |
275.3 |
-5.6 |
0.635 |
1 |
0 |
0 |
0.130 |
34 |
62 |
|
Q |
33 |
10 |
15513 |
◊ |
D |
x,y,z |
1_555 |
34 |
10 |
15518 |
268.4 |
-3.0 |
0.604 |
2 |
0 |
0 |
0.011 |
35 |
63 |
|
A |
28 |
7 |
20140 |
◊ |
W |
-x+1/2,-y+1,z-1/2 |
2_564 |
18 |
5 |
5607 |
237.1 |
-3.3 |
0.371 |
4 |
2 |
0 |
0.000 |
64 |
|
J |
17 |
5 |
5771 |
◊ |
N |
-x+1/2,-y+1,z-1/2 |
2_564 |
25 |
7 |
19995 |
224.9 |
-3.3 |
0.330 |
4 |
2 |
0 |
0.000 |
Average: |
231.0 |
-3.3 |
0.351 |
4 |
2 |
0 |
0.000 |
36 |
65 |
|
[BOG]Q:3009 |
18 |
1 |
529 |
f |
Q |
x,y,z |
1_555 |
30 |
8 |
15513 |
215.8 |
2.6 |
0.196 |
3 |
0 |
0 |
0.000 |
66 |
|
[BOG]D:2009 |
18 |
1 |
531 |
f |
D |
x,y,z |
1_555 |
28 |
8 |
15518 |
208.0 |
2.3 |
0.183 |
3 |
0 |
0 |
0.000 |
Average: |
211.9 |
2.4 |
0.189 |
3 |
0 |
0 |
0.000 |
37 |
67 |
|
[CDL]P:3004 |
18 |
1 |
811 |
f |
T |
x,y,z |
1_555 |
28 |
7 |
8618 |
204.7 |
-2.0 |
0.704 |
4 |
0 |
0 |
0.100 |
68 |
|
[CDL]C:2004 |
18 |
1 |
813 |
f |
G |
x,y,z |
1_555 |
28 |
7 |
8724 |
204.2 |
-2.0 |
0.703 |
3 |
0 |
0 |
0.100 |
Average: |
204.4 |
-2.0 |
0.703 |
4 |
0 |
0 |
0.100 |
38 |
69 |
|
[CDL]D:2003 |
19 |
1 |
855 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
19643 |
202.7 |
-3.5 |
0.521 |
2 |
0 |
0 |
0.036 |
70 |
|
[CDL]Q:3003 |
19 |
1 |
864 |
f |
P |
x,y,z |
1_555 |
20 |
9 |
19602 |
202.1 |
-3.5 |
0.512 |
2 |
0 |
0 |
0.036 |
Average: |
202.4 |
-3.5 |
0.516 |
2 |
0 |
0 |
0.036 |
39 |
71 |
|
W |
21 |
6 |
5607 |
◊ |
N |
x,y,z |
1_555 |
32 |
7 |
19995 |
196.5 |
-0.4 |
0.618 |
3 |
0 |
0 |
0.011 |
72 |
|
J |
21 |
6 |
5771 |
◊ |
A |
x,y,z |
1_555 |
29 |
7 |
20140 |
192.9 |
-0.2 |
0.609 |
3 |
0 |
0 |
0.011 |
Average: |
194.7 |
-0.3 |
0.613 |
3 |
0 |
0 |
0.011 |
40 |
73 |
|
[CDL]Q:3003 |
18 |
1 |
864 |
◊ |
Q |
x,y,z |
1_555 |
19 |
5 |
15513 |
183.5 |
-0.7 |
0.783 |
4 |
0 |
0 |
0.015 |
74 |
|
[CDL]D:2003 |
17 |
1 |
855 |
◊ |
D |
x,y,z |
1_555 |
19 |
5 |
15518 |
178.5 |
-0.8 |
0.765 |
4 |
0 |
0 |
0.015 |
Average: |
181.0 |
-0.7 |
0.774 |
4 |
0 |
0 |
0.015 |
41 |
75 |
|
[PEE]P:3007 |
21 |
1 |
1159 |
◊ |
[CDL]P:3004 |
x,y,z |
1_555 |
16 |
1 |
811 |
178.8 |
-2.6 |
0.780 |
2 |
0 |
0 |
0.022 |
76 |
|
[PEE]C:2007 |
18 |
1 |
1164 |
◊ |
[CDL]C:2004 |
x,y,z |
1_555 |
17 |
1 |
813 |
175.2 |
-2.5 |
0.770 |
2 |
0 |
0 |
0.022 |
Average: |
177.0 |
-2.5 |
0.775 |
2 |
0 |
0 |
0.022 |
42 |
77 |
|
[CDL]C:2004 |
15 |
1 |
813 |
◊ |
C |
x,y,z |
1_555 |
22 |
8 |
19643 |
172.3 |
-2.4 |
0.587 |
2 |
0 |
0 |
0.021 |
78 |
|
[CDL]P:3004 |
15 |
1 |
811 |
◊ |
P |
x,y,z |
1_555 |
21 |
8 |
19602 |
170.8 |
-2.4 |
0.572 |
2 |
0 |
0 |
0.021 |
Average: |
171.6 |
-2.4 |
0.579 |
2 |
0 |
0 |
0.021 |
43 |
79 |
|
A |
19 |
8 |
20140 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
15 |
4 |
5836 |
170.6 |
-0.5 |
0.557 |
0 |
0 |
0 |
0.000 |
44 |
80 |
|
[CDL]Q:3003 |
15 |
1 |
864 |
◊ |
T |
x,y,z |
1_555 |
15 |
7 |
8618 |
164.5 |
-1.7 |
0.629 |
1 |
0 |
0 |
0.013 |
81 |
|
[CDL]D:2003 |
15 |
1 |
855 |
◊ |
G |
x,y,z |
1_555 |
17 |
7 |
8724 |
160.2 |
-1.6 |
0.661 |
1 |
0 |
0 |
0.013 |
Average: |
162.4 |
-1.6 |
0.645 |
1 |
0 |
0 |
0.013 |
45 |
82 |
|
[BOG]P:2010 |
12 |
1 |
308 |
f |
P |
x,y,z |
1_555 |
28 |
9 |
19602 |
163.3 |
0.1 |
0.681 |
1 |
0 |
0 |
0.002 |
46 |
83 |
|
[PEE]R:3005 |
14 |
1 |
1341 |
◊ |
P |
x,y,z |
1_555 |
12 |
8 |
19602 |
160.7 |
-3.9 |
0.250 |
0 |
0 |
0 |
0.012 |
84 |
|
[PEE]E:2005 |
13 |
1 |
1342 |
◊ |
C |
x,y,z |
1_555 |
11 |
7 |
19643 |
160.3 |
-3.8 |
0.208 |
0 |
0 |
0 |
0.012 |
Average: |
160.5 |
-3.9 |
0.229 |
0 |
0 |
0 |
0.012 |
47 |
85 |
|
A |
18 |
4 |
20140 |
◊ |
R |
-x+1/2,-y+1,z-1/2 |
2_564 |
21 |
6 |
12815 |
157.6 |
-0.1 |
0.627 |
3 |
2 |
0 |
0.000 |
86 |
|
E |
20 |
6 |
13483 |
◊ |
N |
-x+1/2,-y+1,z-1/2 |
2_564 |
18 |
4 |
19995 |
154.8 |
-0.1 |
0.646 |
3 |
2 |
0 |
0.000 |
Average: |
156.2 |
-0.1 |
0.637 |
3 |
2 |
0 |
0.000 |
48 |
87 |
|
[CDL]Q:3003 |
18 |
1 |
864 |
◊ |
[CDL]P:3004 |
x,y,z |
1_555 |
13 |
1 |
811 |
146.0 |
0.3 |
0.869 |
1 |
0 |
0 |
0.000 |
88 |
|
[CDL]D:2003 |
17 |
1 |
855 |
◊ |
[CDL]C:2004 |
x,y,z |
1_555 |
13 |
1 |
813 |
142.7 |
0.3 |
0.864 |
1 |
0 |
0 |
0.000 |
Average: |
144.3 |
0.3 |
0.867 |
1 |
0 |
0 |
0.001 |
49 |
89 |
|
[GOL]C:2011 |
6 |
1 |
225 |
f |
C |
x,y,z |
1_555 |
25 |
9 |
19643 |
145.8 |
-0.9 |
0.624 |
2 |
0 |
0 |
0.019 |
90 |
|
[GOL]P:3011 |
6 |
1 |
224 |
f |
P |
x,y,z |
1_555 |
26 |
9 |
19602 |
145.2 |
-1.1 |
0.686 |
4 |
0 |
0 |
0.019 |
Average: |
145.5 |
-1.0 |
0.655 |
3 |
0 |
0 |
0.019 |
50 |
91 |
|
[PEE]P:3007 |
16 |
1 |
1159 |
◊ |
T |
x,y,z |
1_555 |
15 |
5 |
8618 |
136.3 |
-0.2 |
0.765 |
0 |
0 |
0 |
0.001 |
92 |
|
[PEE]C:2007 |
17 |
1 |
1164 |
◊ |
G |
x,y,z |
1_555 |
14 |
5 |
8724 |
135.2 |
-0.2 |
0.763 |
0 |
0 |
0 |
0.001 |
Average: |
135.8 |
-0.2 |
0.764 |
0 |
0 |
0 |
0.001 |
51 |
93 |
|
[BOG]D:2009 |
13 |
1 |
531 |
◊ |
E |
x,y,z |
1_555 |
16 |
6 |
13483 |
127.8 |
2.3 |
0.264 |
0 |
0 |
0 |
0.000 |
52 |
94 |
|
[BOG]Q:3009 |
13 |
1 |
529 |
◊ |
R |
x,y,z |
1_555 |
15 |
6 |
12815 |
126.4 |
2.5 |
0.265 |
0 |
0 |
0 |
0.000 |
53 |
95 |
|
[FES]R:501 |
4 |
1 |
236 |
f |
R |
x,y,z |
1_555 |
15 |
8 |
12815 |
123.5 |
-16.5 |
0.707 |
2 |
0 |
0 |
0.380 |
96 |
|
[FES]E:501 |
4 |
1 |
236 |
f |
E |
x,y,z |
1_555 |
14 |
8 |
13483 |
122.3 |
-16.4 |
0.693 |
3 |
0 |
0 |
0.380 |
Average: |
122.9 |
-16.4 |
0.700 |
3 |
0 |
0 |
0.380 |
54 |
97 |
|
O |
12 |
4 |
18626 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
13 |
3 |
5836 |
119.7 |
0.8 |
0.646 |
0 |
1 |
0 |
0.000 |
55 |
98 |
|
[PEE]E:2005 |
15 |
1 |
1342 |
◊ |
D |
x,y,z |
1_555 |
9 |
4 |
15518 |
116.9 |
-2.6 |
0.492 |
1 |
0 |
0 |
0.033 |
99 |
|
[PEE]R:3005 |
15 |
1 |
1341 |
◊ |
Q |
x,y,z |
1_555 |
9 |
4 |
15513 |
116.3 |
-2.7 |
0.480 |
0 |
0 |
0 |
0.033 |
Average: |
116.6 |
-2.7 |
0.486 |
1 |
0 |
0 |
0.033 |
56 |
100 |
|
A |
11 |
4 |
20140 |
◊ |
G |
-x,y-1/2,-z+1/2 |
3_545 |
10 |
2 |
8724 |
107.9 |
1.5 |
0.862 |
2 |
1 |
0 |
0.000 |
57 |
101 |
|
[PEE]E:2005 |
16 |
1 |
1342 |
◊ |
[PEE]C:2008 |
x,y,z |
1_555 |
10 |
1 |
590 |
103.0 |
-2.0 |
0.804 |
0 |
0 |
0 |
0.007 |
58 |
102 |
|
[PEE]C:2008 |
9 |
1 |
590 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
19643 |
98.4 |
-3.4 |
0.502 |
1 |
0 |
0 |
0.023 |
59 |
103 |
|
[BOG]D:2091 |
10 |
1 |
342 |
f |
D |
x,y,z |
1_555 |
14 |
4 |
15518 |
97.3 |
0.2 |
0.423 |
1 |
0 |
0 |
0.004 |
60 |
104 |
|
D |
13 |
4 |
15518 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
20140 |
92.2 |
-1.0 |
0.462 |
1 |
0 |
0 |
0.010 |
105 |
|
Q |
11 |
4 |
15513 |
◊ |
N |
x,y,z |
1_555 |
12 |
5 |
19995 |
87.4 |
-1.0 |
0.410 |
1 |
0 |
0 |
0.010 |
Average: |
89.8 |
-1.0 |
0.436 |
1 |
0 |
0 |
0.010 |
61 |
106 |
|
[PEE]C:2008 |
6 |
1 |
590 |
◊ |
A |
x,y,z |
1_555 |
12 |
4 |
20140 |
80.9 |
-0.5 |
0.612 |
1 |
0 |
0 |
0.005 |
62 |
107 |
|
[BOG]Q:3091 |
9 |
1 |
341 |
f |
Q |
x,y,z |
1_555 |
9 |
3 |
15513 |
77.4 |
1.1 |
0.553 |
1 |
0 |
0 |
0.000 |
63 |
108 |
|
[CDL]Q:3003 |
7 |
1 |
864 |
◊ |
S |
x,y,z |
1_555 |
10 |
3 |
7951 |
77.2 |
0.0 |
0.640 |
2 |
0 |
0 |
0.007 |
109 |
|
[CDL]D:2003 |
7 |
1 |
855 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
7667 |
74.9 |
0.0 |
0.648 |
2 |
0 |
0 |
0.007 |
Average: |
76.0 |
0.0 |
0.644 |
2 |
0 |
0 |
0.007 |
64 |
110 |
|
[BOG]D:2009 |
9 |
1 |
531 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
19643 |
70.3 |
0.6 |
0.190 |
1 |
0 |
0 |
0.000 |
111 |
|
[BOG]Q:3009 |
9 |
1 |
529 |
◊ |
P |
x,y,z |
1_555 |
9 |
5 |
19602 |
69.0 |
0.7 |
0.216 |
1 |
0 |
0 |
0.000 |
Average: |
69.7 |
0.6 |
0.203 |
1 |
0 |
0 |
0.000 |
65 |
112 |
|
[UQ]C:2002 |
13 |
1 |
495 |
f |
[HEM]C:502 |
x,y,z |
1_555 |
3 |
1 |
806 |
68.7 |
0.2 |
0.566 |
0 |
0 |
0 |
0.000 |
66 |
113 |
|
[UQ]P:3002 |
14 |
1 |
498 |
f |
[HEM]P:502 |
x,y,z |
1_555 |
5 |
1 |
808 |
65.9 |
0.3 |
0.754 |
0 |
0 |
0 |
0.000 |
67 |
114 |
|
W |
5 |
3 |
5607 |
◊ |
S |
x-1/2,-y+3/2,-z+1 |
4_466 |
4 |
2 |
7951 |
61.8 |
1.1 |
0.823 |
1 |
0 |
0 |
0.000 |
68 |
115 |
|
[PEE]R:3005 |
7 |
1 |
1341 |
◊ |
N |
x,y,z |
1_555 |
10 |
2 |
19995 |
60.1 |
-0.3 |
0.694 |
1 |
0 |
0 |
0.005 |
116 |
|
[PEE]E:2005 |
7 |
1 |
1342 |
◊ |
A |
x,y,z |
1_555 |
11 |
2 |
20140 |
58.7 |
-0.3 |
0.698 |
1 |
0 |
0 |
0.005 |
Average: |
59.4 |
-0.3 |
0.696 |
1 |
0 |
0 |
0.005 |
69 |
117 |
|
F |
8 |
4 |
7667 |
◊ |
N |
x,y,z |
1_555 |
5 |
3 |
19995 |
59.2 |
-0.7 |
0.343 |
1 |
0 |
0 |
0.006 |
118 |
|
S |
7 |
4 |
7951 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
20140 |
58.2 |
-0.6 |
0.364 |
1 |
0 |
0 |
0.006 |
Average: |
58.7 |
-0.6 |
0.354 |
1 |
0 |
0 |
0.006 |
70 |
119 |
|
V |
4 |
1 |
4432 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
4561 |
55.9 |
-0.5 |
0.557 |
0 |
0 |
0 |
0.000 |
71 |
120 |
|
[PEE]P:3008 |
4 |
1 |
212 |
f |
N |
x,y,z |
1_555 |
8 |
3 |
19995 |
52.0 |
-3.1 |
0.727 |
1 |
0 |
0 |
0.224 |
72 |
121 |
|
F |
4 |
2 |
7667 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
5836 |
49.7 |
0.7 |
0.730 |
1 |
1 |
0 |
0.000 |
73 |
122 |
|
[PEE]C:2007 |
3 |
1 |
1164 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
7667 |
46.4 |
1.5 |
0.852 |
0 |
0 |
0 |
0.000 |
123 |
|
[PEE]P:3007 |
3 |
1 |
1159 |
◊ |
S |
x,y,z |
1_555 |
8 |
3 |
7951 |
45.9 |
1.5 |
0.843 |
0 |
0 |
0 |
0.000 |
Average: |
46.1 |
1.5 |
0.848 |
0 |
0 |
0 |
0.000 |
74 |
124 |
|
[BOG]Q:3091 |
4 |
1 |
341 |
◊ |
P |
x,y,z |
1_555 |
10 |
3 |
19602 |
44.9 |
0.6 |
0.661 |
0 |
0 |
0 |
0.000 |
75 |
125 |
|
[BOG]D:2091 |
6 |
1 |
342 |
f |
[BOG]D:2009 |
x,y,z |
1_555 |
5 |
1 |
531 |
44.8 |
0.4 |
0.170 |
1 |
0 |
0 |
0.000 |
76 |
126 |
|
[CDL]C:2004 |
6 |
1 |
813 |
◊ |
F |
x,y,z |
1_555 |
5 |
1 |
7667 |
40.7 |
0.3 |
0.741 |
0 |
0 |
0 |
0.000 |
127 |
|
[CDL]P:3004 |
6 |
1 |
811 |
◊ |
S |
x,y,z |
1_555 |
5 |
1 |
7951 |
40.1 |
0.3 |
0.726 |
0 |
0 |
0 |
0.000 |
Average: |
40.4 |
0.3 |
0.734 |
0 |
0 |
0 |
0.000 |
77 |
128 |
|
D |
4 |
1 |
15518 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
5836 |
36.8 |
0.1 |
0.664 |
0 |
0 |
0 |
0.000 |
78 |
129 |
|
[PEE]P:3008 |
3 |
1 |
212 |
◊ |
[PEE]R:3005 |
x,y,z |
1_555 |
9 |
1 |
1341 |
36.7 |
-2.5 |
0.915 |
0 |
0 |
0 |
0.017 |
79 |
130 |
|
[GOL]C:2011 |
4 |
1 |
225 |
◊ |
D |
x,y,z |
1_555 |
7 |
1 |
15518 |
36.6 |
-0.4 |
0.592 |
0 |
0 |
0 |
0.003 |
131 |
|
[GOL]P:3011 |
4 |
1 |
224 |
◊ |
Q |
x,y,z |
1_555 |
7 |
1 |
15513 |
36.1 |
-0.5 |
0.564 |
0 |
0 |
0 |
0.003 |
Average: |
36.4 |
-0.5 |
0.578 |
0 |
0 |
0 |
0.003 |
80 |
132 |
|
[PEE]P:3008 |
4 |
1 |
212 |
◊ |
P |
x,y,z |
1_555 |
4 |
2 |
19602 |
36.4 |
-2.0 |
0.818 |
2 |
0 |
0 |
0.017 |
81 |
133 |
|
R |
3 |
1 |
12815 |
◊ |
S |
x-1/2,-y+3/2,-z+1 |
4_466 |
3 |
1 |
7951 |
31.2 |
0.6 |
0.667 |
1 |
1 |
0 |
0.000 |
82 |
134 |
|
R |
5 |
2 |
12815 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
15518 |
28.8 |
0.2 |
0.749 |
0 |
0 |
0 |
0.000 |
135 |
|
E |
4 |
2 |
13483 |
◊ |
Q |
x,y,z |
1_555 |
3 |
1 |
15513 |
21.4 |
0.1 |
0.702 |
0 |
0 |
0 |
0.000 |
Average: |
25.1 |
0.1 |
0.725 |
0 |
0 |
0 |
0.000 |
83 |
136 |
|
[BOG]Q:3009 |
8 |
1 |
529 |
◊ |
W |
x,y,z |
1_555 |
3 |
3 |
5607 |
28.0 |
0.5 |
0.153 |
0 |
0 |
0 |
0.000 |
137 |
|
[BOG]D:2009 |
7 |
1 |
531 |
◊ |
J |
x,y,z |
1_555 |
3 |
3 |
5771 |
22.9 |
0.5 |
0.180 |
0 |
0 |
0 |
0.000 |
Average: |
25.5 |
0.5 |
0.167 |
0 |
0 |
0 |
0.000 |
84 |
138 |
|
[PEE]E:2005 |
4 |
1 |
1342 |
◊ |
[BOG]D:2009 |
x,y,z |
1_555 |
2 |
1 |
531 |
25.8 |
1.2 |
0.698 |
0 |
0 |
0 |
0.000 |
139 |
|
[PEE]R:3005 |
3 |
1 |
1341 |
◊ |
[BOG]Q:3009 |
x,y,z |
1_555 |
2 |
1 |
529 |
24.8 |
1.2 |
0.680 |
0 |
0 |
0 |
0.000 |
Average: |
25.3 |
1.2 |
0.689 |
0 |
0 |
0 |
0.000 |
85 |
140 |
|
C |
3 |
1 |
19643 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
15518 |
19.1 |
0.5 |
0.866 |
0 |
0 |
0 |
0.000 |
86 |
141 |
|
[IKR]P:3001 |
1 |
1 |
622 |
f |
[HEM]P:501 |
x,y,z |
1_555 |
1 |
1 |
789 |
18.6 |
-0.6 |
0.340 |
0 |
0 |
0 |
0.005 |
142 |
|
[IKR]C:2001 |
1 |
1 |
618 |
f |
[HEM]C:501 |
x,y,z |
1_555 |
1 |
1 |
787 |
16.1 |
-0.5 |
0.340 |
0 |
0 |
0 |
0.005 |
Average: |
17.3 |
-0.6 |
0.340 |
0 |
0 |
0 |
0.005 |
87 |
143 |
|
[BOG]Q:3091 |
3 |
1 |
341 |
f |
[BOG]Q:3009 |
x,y,z |
1_555 |
1 |
1 |
529 |
14.9 |
0.1 |
0.324 |
0 |
0 |
0 |
0.000 |
88 |
144 |
|
[BOG]D:2091 |
2 |
1 |
342 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19643 |
13.3 |
0.3 |
0.729 |
0 |
0 |
0 |
0.000 |
89 |
145 |
|
B |
2 |
1 |
18679 |
◊ |
G |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
8724 |
13.1 |
0.2 |
0.786 |
0 |
0 |
0 |
0.000 |
90 |
146 |
|
[BOG]P:2010 |
1 |
1 |
308 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19643 |
12.9 |
-0.1 |
0.366 |
0 |
0 |
0 |
0.000 |
91 |
147 |
|
I |
1 |
1 |
4561 |
◊ |
O |
x,y,z |
1_555 |
1 |
1 |
18626 |
9.7 |
0.2 |
0.536 |
0 |
0 |
0 |
0.000 |
92 |
148 |
|
F |
2 |
2 |
7667 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
20140 |
8.7 |
0.1 |
0.621 |
0 |
0 |
0 |
0.000 |
149 |
|
S |
1 |
1 |
7951 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
19995 |
7.2 |
0.0 |
0.473 |
0 |
0 |
0 |
0.000 |
Average: |
8.0 |
0.1 |
0.547 |
0 |
0 |
0 |
0.000 |
93 |
150 |
|
[BOG]D:2091 |
2 |
1 |
342 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
5771 |
8.5 |
0.2 |
0.661 |
0 |
0 |
0 |
0.000 |
94 |
151 |
|
S |
1 |
1 |
7951 |
◊ |
R |
x,y,z |
1_555 |
1 |
1 |
12815 |
3.3 |
-0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
152 |
|
F |
1 |
1 |
7667 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
13483 |
2.4 |
-0.0 |
0.628 |
0 |
0 |
0 |
0.000 |
Average: |
2.9 |
-0.0 |
0.623 |
0 |
0 |
0 |
0.000 |
95 |
153 |
|
[PEE]E:2005 |
1 |
1 |
1342 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8724 |
0.7 |
-0.1 |
0.679 |
0 |
0 |
0 |
0.000 |
154 |
|
[PEE]R:3005 |
1 |
1 |
1341 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
8618 |
0.1 |
-0.0 |
0.698 |
0 |
0 |
0 |
0.000 |
Average: |
0.4 |
-0.0 |
0.689 |
0 |
0 |
0 |
0.000 |
96 |
155 |
|
[HEM]C:501 |
1 |
1 |
787 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
19602 |
0.5 |
-0.0 |
0.816 |
0 |
0 |
0 |
0.000 |
|