| ## |
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 |
210 |
56 |
19429 |
◊ |
A |
x,y,z |
1_555 |
234 |
67 |
19975 |
2120.2 |
-20.0 |
0.125 |
38 |
7 |
0 |
0.817 |
2 |
|
O |
202 |
52 |
19094 |
◊ |
N |
x,y,z |
1_555 |
218 |
64 |
19929 |
2017.7 |
-17.4 |
0.165 |
41 |
7 |
0 |
0.817 |
| Average: |
2068.9 |
-18.7 |
0.145 |
40 |
7 |
0 |
0.817 |
| 2 |
3 |
|
Q |
161 |
41 |
15662 |
◊ |
P |
x,y,z |
1_555 |
165 |
39 |
19291 |
1565.8 |
-24.2 |
0.439 |
13 |
10 |
0 |
0.134 |
4 |
|
D |
160 |
40 |
15610 |
◊ |
C |
x,y,z |
1_555 |
165 |
38 |
19700 |
1554.6 |
-24.5 |
0.427 |
13 |
10 |
0 |
0.134 |
| Average: |
1560.2 |
-24.4 |
0.433 |
13 |
10 |
0 |
0.134 |
| 3 |
5 |
|
P |
127 |
33 |
19291 |
◊ |
C |
x,y,z |
1_555 |
126 |
31 |
19700 |
1205.4 |
-25.7 |
0.403 |
4 |
1 |
0 |
0.070 |
| 4 |
6 |
|
F |
122 |
33 |
7674 |
◊ |
C |
x,y,z |
1_555 |
118 |
30 |
19700 |
1169.9 |
-18.3 |
0.339 |
7 |
1 |
0 |
0.130 |
7 |
|
S |
128 |
34 |
7780 |
◊ |
P |
x,y,z |
1_555 |
121 |
30 |
19291 |
1160.1 |
-19.0 |
0.324 |
6 |
1 |
0 |
0.130 |
| Average: |
1165.0 |
-18.7 |
0.332 |
7 |
1 |
0 |
0.130 |
| 5 |
8 |
|
U |
114 |
30 |
5403 |
◊ |
Q |
x,y,z |
1_555 |
127 |
37 |
15662 |
1117.2 |
-21.9 |
0.044 |
8 |
0 |
0 |
0.454 |
9 |
|
H |
107 |
31 |
5222 |
◊ |
D |
x,y,z |
1_555 |
123 |
34 |
15610 |
1056.9 |
-20.6 |
0.048 |
6 |
0 |
0 |
0.454 |
| Average: |
1087.1 |
-21.2 |
0.046 |
7 |
0 |
0 |
0.454 |
| 6 |
10 |
|
I |
80 |
20 |
2658 |
◊ |
B |
x,y,z |
1_555 |
145 |
50 |
19429 |
1115.0 |
-11.0 |
0.521 |
8 |
1 |
0 |
0.778 |
| 7 |
11 |
|
E |
94 |
23 |
7053 |
◊ |
A |
x,y,z |
1_555 |
122 |
43 |
19975 |
1012.8 |
-2.1 |
0.812 |
15 |
3 |
0 |
0.026 |
| 8 |
12 |
|
R |
93 |
23 |
13227 |
◊ |
N |
x,y,z |
1_555 |
126 |
43 |
19929 |
1012.4 |
-1.9 |
0.803 |
18 |
3 |
0 |
0.027 |
| 9 |
13 |
|
T |
99 |
23 |
8233 |
◊ |
P |
x,y,z |
1_555 |
105 |
28 |
19291 |
946.2 |
-18.7 |
0.377 |
3 |
2 |
0 |
0.121 |
14 |
|
G |
98 |
23 |
8928 |
◊ |
C |
x,y,z |
1_555 |
109 |
27 |
19700 |
937.2 |
-18.5 |
0.340 |
2 |
1 |
0 |
0.121 |
| Average: |
941.7 |
-18.6 |
0.358 |
3 |
2 |
0 |
0.121 |
| 10 |
15 |
|
R |
97 |
26 |
13227 |
◊ |
C |
x,y,z |
1_555 |
100 |
33 |
19700 |
928.1 |
-16.5 |
0.395 |
5 |
0 |
0 |
0.063 |
| 11 |
16 |
|
J |
86 |
20 |
5495 |
◊ |
D |
x,y,z |
1_555 |
93 |
25 |
15610 |
839.4 |
-8.4 |
0.695 |
9 |
5 |
0 |
0.140 |
17 |
|
W |
82 |
19 |
5575 |
◊ |
Q |
x,y,z |
1_555 |
92 |
25 |
15662 |
830.8 |
-8.2 |
0.679 |
9 |
5 |
0 |
0.140 |
| Average: |
835.1 |
-8.3 |
0.687 |
9 |
5 |
0 |
0.140 |
| 12 |
18 |
|
T |
91 |
20 |
8233 |
◊ |
N |
x,y,z |
1_555 |
103 |
25 |
19929 |
835.8 |
-4.7 |
0.550 |
22 |
4 |
0 |
0.774 |
19 |
|
G |
91 |
20 |
8928 |
◊ |
A |
x,y,z |
1_555 |
101 |
24 |
19975 |
832.7 |
-4.7 |
0.520 |
21 |
4 |
0 |
0.774 |
| Average: |
834.3 |
-4.7 |
0.535 |
22 |
4 |
0 |
0.774 |
| 13 |
20 |
|
V |
66 |
15 |
1935 |
◊ |
O |
x,y,z |
1_555 |
98 |
36 |
19094 |
805.3 |
-9.2 |
0.464 |
6 |
3 |
0 |
0.691 |
| 14 |
21 |
|
R |
95 |
30 |
13227 |
◊ |
Q |
x,y,z |
1_555 |
75 |
25 |
15662 |
779.4 |
-13.5 |
0.252 |
4 |
1 |
0 |
0.052 |
| 15 |
22 |
|
T |
78 |
20 |
8233 |
◊ |
Q |
x,y,z |
1_555 |
82 |
21 |
15662 |
750.8 |
-7.4 |
0.604 |
9 |
0 |
0 |
0.041 |
23 |
|
G |
77 |
20 |
8928 |
◊ |
D |
x,y,z |
1_555 |
81 |
21 |
15610 |
743.5 |
-7.1 |
0.586 |
10 |
0 |
0 |
0.041 |
| Average: |
747.1 |
-7.2 |
0.595 |
10 |
0 |
0 |
0.041 |
| 16 |
24 |
|
[PEE]P:505 |
48 |
1 |
1179 |
f |
P |
x,y,z |
1_555 |
96 |
30 |
19291 |
720.8 |
-16.1 |
0.693 |
4 |
0 |
0 |
0.106 |
25 |
|
[PEE]C:505 |
47 |
1 |
1154 |
f |
C |
x,y,z |
1_555 |
93 |
28 |
19700 |
688.6 |
-16.2 |
0.672 |
3 |
0 |
0 |
0.106 |
| Average: |
704.7 |
-16.2 |
0.682 |
4 |
0 |
0 |
0.106 |
| 17 |
26 |
|
E |
78 |
24 |
7053 |
◊ |
D |
x,y,z |
1_555 |
61 |
19 |
15610 |
666.2 |
-12.1 |
0.287 |
2 |
0 |
0 |
0.138 |
| 18 |
27 |
|
J |
74 |
18 |
5495 |
◊ |
E |
x,y,z |
1_555 |
65 |
17 |
7053 |
643.3 |
-12.8 |
0.455 |
3 |
2 |
0 |
0.473 |
| 19 |
28 |
|
R |
63 |
17 |
13227 |
◊ |
W |
x,y,z |
1_555 |
74 |
18 |
5575 |
634.4 |
-12.8 |
0.310 |
3 |
2 |
0 |
0.048 |
| 20 |
29 |
|
O |
66 |
17 |
19094 |
◊ |
B |
x,y,z |
1_555 |
63 |
17 |
19429 |
609.7 |
-0.2 |
0.745 |
12 |
8 |
0 |
0.010 |
| 21 |
30 |
|
[HEM]P:501 |
43 |
1 |
776 |
f |
P |
x,y,z |
1_555 |
95 |
31 |
19291 |
603.3 |
-23.4 |
0.704 |
2 |
0 |
0 |
0.144 |
31 |
|
[HEM]C:501 |
43 |
1 |
775 |
f |
C |
x,y,z |
1_555 |
91 |
31 |
19700 |
602.0 |
-23.1 |
0.691 |
2 |
0 |
0 |
0.144 |
| Average: |
602.7 |
-23.3 |
0.697 |
2 |
0 |
0 |
0.144 |
| 22 |
32 |
|
[HEC]Q:501 |
43 |
1 |
829 |
f |
Q |
x,y,z |
1_555 |
74 |
29 |
15662 |
598.7 |
-21.8 |
0.319 |
2 |
0 |
0 |
0.428 |
33 |
|
[HEC]D:501 |
43 |
1 |
839 |
f |
D |
x,y,z |
1_555 |
77 |
31 |
15610 |
595.5 |
-23.2 |
0.337 |
3 |
0 |
0 |
0.428 |
| Average: |
597.1 |
-22.5 |
0.328 |
3 |
0 |
0 |
0.428 |
| 23 |
34 |
|
G |
59 |
13 |
8928 |
◊ |
E |
x,y,z |
1_555 |
68 |
17 |
7053 |
580.8 |
-3.8 |
0.736 |
7 |
4 |
0 |
0.021 |
| 24 |
35 |
|
R |
66 |
17 |
13227 |
◊ |
T |
x,y,z |
1_555 |
59 |
12 |
8233 |
579.9 |
-3.7 |
0.733 |
7 |
4 |
0 |
0.020 |
| 25 |
36 |
|
[HEM]C:502 |
43 |
1 |
788 |
f |
C |
x,y,z |
1_555 |
80 |
29 |
19700 |
567.0 |
-20.4 |
0.711 |
6 |
0 |
0 |
0.139 |
37 |
|
[HEM]P:502 |
43 |
1 |
794 |
f |
P |
x,y,z |
1_555 |
82 |
29 |
19291 |
565.2 |
-20.8 |
0.725 |
6 |
0 |
0 |
0.139 |
| Average: |
566.1 |
-20.6 |
0.718 |
6 |
0 |
0 |
0.139 |
| 26 |
38 |
|
R |
53 |
17 |
13227 |
◊ |
P |
x,y,z |
1_555 |
49 |
15 |
19291 |
510.5 |
-10.2 |
0.298 |
7 |
1 |
0 |
0.036 |
| 27 |
39 |
|
E |
54 |
17 |
7053 |
◊ |
C |
x,y,z |
1_555 |
48 |
15 |
19700 |
505.6 |
-10.2 |
0.376 |
7 |
1 |
0 |
0.038 |
| 28 |
40 |
|
[4X9]C:503 |
27 |
1 |
607 |
f |
C |
x,y,z |
1_555 |
57 |
23 |
19700 |
437.8 |
-10.0 |
0.489 |
3 |
0 |
0 |
0.038 |
| 29 |
41 |
|
S |
51 |
13 |
7780 |
◊ |
B |
x,y,z |
1_555 |
47 |
12 |
19429 |
428.7 |
-1.8 |
0.576 |
6 |
3 |
0 |
0.014 |
42 |
|
F |
50 |
13 |
7674 |
◊ |
O |
x,y,z |
1_555 |
46 |
12 |
19094 |
420.2 |
-1.7 |
0.565 |
6 |
3 |
0 |
0.014 |
| Average: |
424.5 |
-1.8 |
0.570 |
6 |
3 |
0 |
0.014 |
| 30 |
43 |
|
[4X9]P:503 |
28 |
1 |
603 |
f |
P |
x,y,z |
1_555 |
55 |
23 |
19291 |
424.9 |
-9.7 |
0.518 |
3 |
0 |
0 |
0.065 |
| 31 |
44 |
|
T |
40 |
11 |
8233 |
◊ |
S |
x,y,z |
1_555 |
46 |
12 |
7780 |
413.8 |
-0.5 |
0.654 |
7 |
4 |
0 |
0.025 |
45 |
|
G |
42 |
11 |
8928 |
◊ |
F |
x,y,z |
1_555 |
46 |
12 |
7674 |
410.0 |
-0.5 |
0.645 |
7 |
4 |
0 |
0.025 |
| Average: |
411.9 |
-0.5 |
0.649 |
7 |
4 |
0 |
0.025 |
| 32 |
46 |
|
F |
46 |
9 |
7674 |
◊ |
D |
x,y,z |
1_555 |
41 |
9 |
15610 |
377.8 |
-5.1 |
0.373 |
2 |
2 |
0 |
0.028 |
47 |
|
S |
40 |
9 |
7780 |
◊ |
Q |
x,y,z |
1_555 |
39 |
8 |
15662 |
371.7 |
-5.2 |
0.334 |
3 |
2 |
0 |
0.028 |
| Average: |
374.7 |
-5.1 |
0.354 |
3 |
2 |
0 |
0.028 |
| 33 |
48 |
|
S |
35 |
9 |
7780 |
◊ |
H |
x-y,x,z-1/6 |
2_554 |
37 |
11 |
5222 |
362.2 |
-0.6 |
0.641 |
3 |
0 |
0 |
0.000 |
| 34 |
49 |
|
I |
44 |
12 |
2658 |
◊ |
A |
x,y,z |
1_555 |
47 |
15 |
19975 |
354.3 |
-3.3 |
0.614 |
2 |
0 |
0 |
0.006 |
| 35 |
50 |
|
H |
40 |
11 |
5222 |
◊ |
G |
x,y,z |
1_555 |
39 |
8 |
8928 |
335.5 |
1.5 |
0.846 |
2 |
6 |
0 |
0.000 |
51 |
|
U |
19 |
6 |
5403 |
◊ |
T |
x,y,z |
1_555 |
20 |
5 |
8233 |
166.5 |
1.7 |
0.851 |
2 |
6 |
0 |
0.000 |
| Average: |
251.0 |
1.6 |
0.848 |
2 |
6 |
0 |
0.001 |
| 36 |
52 |
|
[CDL]D:505 |
23 |
1 |
964 |
f |
C |
x,y,z |
1_555 |
37 |
14 |
19700 |
310.0 |
-8.0 |
0.372 |
1 |
0 |
0 |
0.029 |
| 37 |
53 |
|
Q |
40 |
11 |
15662 |
◊ |
D |
x,y,z |
1_555 |
38 |
11 |
15610 |
304.5 |
-3.8 |
0.555 |
0 |
0 |
0 |
0.008 |
| 38 |
54 |
|
E |
29 |
8 |
7053 |
◊ |
P |
x,y,z |
1_555 |
34 |
10 |
19291 |
301.9 |
-5.8 |
0.509 |
2 |
0 |
0 |
0.012 |
| 39 |
55 |
|
[CDL]Q:505 |
21 |
1 |
907 |
f |
P |
x,y,z |
1_555 |
35 |
14 |
19291 |
300.5 |
-7.8 |
0.289 |
0 |
0 |
0 |
0.046 |
| 40 |
56 |
|
[PEE]Q:506 |
27 |
1 |
1154 |
◊ |
P |
x,y,z |
1_555 |
37 |
14 |
19291 |
299.0 |
-7.3 |
0.478 |
0 |
0 |
0 |
0.019 |
| 41 |
57 |
|
[PEE]Q:506 |
32 |
1 |
1154 |
◊ |
R |
x,y,z |
1_555 |
27 |
9 |
13227 |
290.3 |
-4.4 |
0.585 |
0 |
0 |
0 |
0.015 |
| 42 |
58 |
|
[PEE]Q:506 |
25 |
1 |
1154 |
f |
Q |
x,y,z |
1_555 |
26 |
9 |
15662 |
236.3 |
-7.1 |
0.346 |
2 |
0 |
0 |
0.142 |
| 43 |
59 |
|
P |
23 |
9 |
19291 |
◊ |
N |
x,y,z |
1_555 |
23 |
7 |
19929 |
222.1 |
1.2 |
0.885 |
5 |
2 |
0 |
0.008 |
60 |
|
C |
24 |
9 |
19700 |
◊ |
A |
x,y,z |
1_555 |
22 |
6 |
19975 |
217.4 |
1.2 |
0.891 |
5 |
3 |
0 |
0.008 |
| Average: |
219.8 |
1.2 |
0.888 |
5 |
3 |
0 |
0.008 |
| 44 |
61 |
|
[PEE]D:506 |
22 |
1 |
672 |
f |
D |
x,y,z |
1_555 |
25 |
8 |
15610 |
219.8 |
-5.8 |
0.466 |
3 |
0 |
0 |
0.125 |
| 45 |
62 |
|
V |
26 |
7 |
1935 |
◊ |
N |
x,y,z |
1_555 |
27 |
8 |
19929 |
218.2 |
-2.5 |
0.464 |
2 |
0 |
0 |
0.004 |
| 46 |
63 |
|
O |
27 |
6 |
19094 |
◊ |
R |
x-y+1,x,z-1/6 |
2_654 |
21 |
7 |
13227 |
211.1 |
-1.7 |
0.548 |
0 |
0 |
0 |
0.000 |
| 47 |
64 |
|
[CDL]T:501 |
19 |
1 |
946 |
f |
P |
x,y,z |
1_555 |
24 |
8 |
19291 |
197.5 |
-3.3 |
0.607 |
1 |
0 |
0 |
0.022 |
65 |
|
[CDL]G:501 |
20 |
1 |
917 |
f |
C |
x,y,z |
1_555 |
22 |
7 |
19700 |
183.7 |
-2.4 |
0.666 |
1 |
0 |
0 |
0.022 |
| Average: |
190.6 |
-2.8 |
0.637 |
1 |
0 |
0 |
0.022 |
| 48 |
66 |
|
[CDL]G:501 |
20 |
1 |
917 |
f |
[PEE]C:505 |
x,y,z |
1_555 |
19 |
1 |
1154 |
189.6 |
-3.4 |
0.815 |
1 |
0 |
0 |
0.017 |
67 |
|
[CDL]T:501 |
18 |
1 |
946 |
f |
[PEE]P:505 |
x,y,z |
1_555 |
19 |
1 |
1179 |
185.6 |
-2.5 |
0.820 |
1 |
0 |
0 |
0.017 |
| Average: |
187.6 |
-2.9 |
0.818 |
1 |
0 |
0 |
0.017 |
| 49 |
68 |
|
[CDL]D:505 |
18 |
1 |
964 |
◊ |
D |
x,y,z |
1_555 |
23 |
6 |
15610 |
187.4 |
-0.8 |
0.805 |
4 |
0 |
0 |
0.007 |
| 50 |
69 |
|
W |
20 |
5 |
5575 |
◊ |
N |
x,y,z |
1_555 |
25 |
8 |
19929 |
185.4 |
-0.2 |
0.682 |
6 |
0 |
0 |
0.009 |
70 |
|
J |
21 |
5 |
5495 |
◊ |
A |
x,y,z |
1_555 |
27 |
8 |
19975 |
178.3 |
0.1 |
0.711 |
5 |
0 |
0 |
0.009 |
| Average: |
181.8 |
-0.1 |
0.697 |
6 |
0 |
0 |
0.009 |
| 51 |
71 |
|
[PEE]D:506 |
19 |
1 |
672 |
◊ |
E |
x,y,z |
1_555 |
17 |
5 |
7053 |
172.4 |
-2.7 |
0.778 |
1 |
0 |
0 |
0.034 |
| 52 |
72 |
|
[CDL]T:501 |
19 |
1 |
946 |
◊ |
T |
x,y,z |
1_555 |
17 |
4 |
8233 |
169.6 |
-1.0 |
0.767 |
5 |
0 |
0 |
0.019 |
73 |
|
[CDL]G:501 |
18 |
1 |
917 |
◊ |
G |
x,y,z |
1_555 |
17 |
4 |
8928 |
168.0 |
-1.4 |
0.749 |
5 |
0 |
0 |
0.019 |
| Average: |
168.8 |
-1.2 |
0.758 |
5 |
0 |
0 |
0.019 |
| 53 |
74 |
|
[PEE]D:506 |
14 |
1 |
672 |
◊ |
C |
x,y,z |
1_555 |
19 |
9 |
19700 |
162.2 |
-5.5 |
0.448 |
0 |
0 |
0 |
0.015 |
| 54 |
75 |
|
[CDL]T:501 |
16 |
1 |
946 |
f |
[CDL]Q:505 |
x,y,z |
1_555 |
16 |
1 |
907 |
153.7 |
-2.0 |
0.749 |
0 |
0 |
0 |
0.012 |
| 55 |
76 |
|
[FES]R:501 |
4 |
1 |
238 |
f |
R |
x,y,z |
1_555 |
17 |
9 |
13227 |
137.9 |
-17.5 |
0.461 |
0 |
0 |
0 |
0.059 |
| 56 |
77 |
|
Q |
19 |
5 |
15662 |
◊ |
N |
x,y,z |
1_555 |
16 |
5 |
19929 |
130.5 |
-0.1 |
0.662 |
1 |
0 |
0 |
0.002 |
78 |
|
D |
19 |
5 |
15610 |
◊ |
A |
x,y,z |
1_555 |
16 |
5 |
19975 |
125.6 |
-0.1 |
0.667 |
1 |
0 |
0 |
0.002 |
| Average: |
128.1 |
-0.1 |
0.664 |
1 |
0 |
0 |
0.002 |
| 57 |
79 |
|
U |
14 |
6 |
5403 |
◊ |
F |
x-1,y,z |
1_455 |
12 |
5 |
7674 |
127.9 |
0.5 |
0.716 |
1 |
0 |
0 |
0.000 |
| 58 |
80 |
|
[CDL]G:501 |
13 |
1 |
917 |
f |
[CDL]D:505 |
x,y,z |
1_555 |
16 |
1 |
964 |
126.8 |
-2.2 |
0.755 |
0 |
0 |
0 |
0.007 |
| 59 |
81 |
|
[CDL]Q:505 |
11 |
1 |
907 |
◊ |
Q |
x,y,z |
1_555 |
14 |
4 |
15662 |
116.1 |
0.8 |
0.874 |
3 |
0 |
0 |
0.001 |
| 60 |
82 |
|
[PEE]C:505 |
15 |
1 |
1154 |
◊ |
G |
x,y,z |
1_555 |
13 |
6 |
8928 |
113.1 |
-2.0 |
0.477 |
0 |
0 |
0 |
0.013 |
83 |
|
[PEE]P:505 |
15 |
1 |
1179 |
◊ |
T |
x,y,z |
1_555 |
8 |
4 |
8233 |
98.3 |
-2.2 |
0.300 |
0 |
0 |
0 |
0.013 |
| Average: |
105.7 |
-2.1 |
0.388 |
0 |
0 |
0 |
0.013 |
| 61 |
84 |
|
[GOL]R:502 |
6 |
1 |
221 |
f |
R |
x,y,z |
1_555 |
17 |
6 |
13227 |
106.6 |
-0.0 |
0.705 |
1 |
0 |
0 |
0.002 |
| 62 |
85 |
|
[CDL]Q:505 |
9 |
1 |
907 |
◊ |
T |
x,y,z |
1_555 |
14 |
6 |
8233 |
95.6 |
1.0 |
0.842 |
2 |
0 |
0 |
0.000 |
| 63 |
86 |
|
[CDL]D:505 |
8 |
1 |
964 |
◊ |
G |
x,y,z |
1_555 |
9 |
6 |
8928 |
87.2 |
1.0 |
0.804 |
2 |
0 |
0 |
0.000 |
| 64 |
87 |
|
[4X9]P:503 |
17 |
1 |
603 |
f |
[HEM]P:502 |
x,y,z |
1_555 |
7 |
1 |
794 |
85.5 |
-2.3 |
0.694 |
0 |
0 |
0 |
0.014 |
| 65 |
88 |
|
[PO4]N:1001 |
5 |
1 |
188 |
f |
N |
x,y,z |
1_555 |
11 |
3 |
19929 |
81.9 |
-4.4 |
0.679 |
1 |
0 |
0 |
0.243 |
| 66 |
89 |
|
S |
7 |
3 |
7780 |
◊ |
D |
x-y,x,z-1/6 |
2_554 |
10 |
5 |
15610 |
81.1 |
0.8 |
0.758 |
0 |
0 |
0 |
0.000 |
| 67 |
90 |
|
[4X9]C:503 |
14 |
1 |
607 |
f |
[HEM]C:502 |
x,y,z |
1_555 |
6 |
1 |
788 |
76.8 |
-3.1 |
0.584 |
0 |
0 |
0 |
0.011 |
| 68 |
91 |
|
[PO4]C:504 |
4 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
19975 |
73.9 |
-3.8 |
0.739 |
1 |
0 |
0 |
0.226 |
| 69 |
92 |
|
[PO4]F:501 |
5 |
1 |
188 |
f |
O |
x,y,z |
1_555 |
9 |
3 |
19094 |
73.7 |
-4.6 |
0.715 |
2 |
0 |
0 |
0.309 |
| 70 |
93 |
|
U |
13 |
4 |
5403 |
◊ |
D |
x-1,y,z |
1_455 |
7 |
3 |
15610 |
72.5 |
-0.1 |
0.653 |
0 |
0 |
0 |
0.000 |
| 71 |
94 |
|
A |
12 |
3 |
19975 |
◊ |
W |
x,y-1,z |
1_545 |
9 |
3 |
5575 |
70.5 |
-1.0 |
0.493 |
0 |
0 |
0 |
0.000 |
| 72 |
95 |
|
[PO4]Q:1002 |
4 |
1 |
188 |
f |
R |
x,y,z |
1_555 |
11 |
5 |
13227 |
66.6 |
-3.7 |
0.834 |
0 |
0 |
0 |
0.012 |
| 73 |
96 |
|
[PO4]E:501 |
5 |
1 |
189 |
f |
E |
x,y,z |
1_555 |
9 |
2 |
7053 |
62.9 |
-4.1 |
0.770 |
1 |
0 |
0 |
0.147 |
| 74 |
97 |
|
[PEE]Q:506 |
9 |
1 |
1154 |
◊ |
W |
x,y,z |
1_555 |
8 |
4 |
5575 |
62.1 |
1.4 |
0.893 |
0 |
0 |
0 |
0.000 |
| 75 |
98 |
|
[PO4]N:501 |
5 |
1 |
189 |
f |
R |
x,y,z |
1_555 |
9 |
2 |
13227 |
61.6 |
-4.0 |
0.689 |
0 |
0 |
0 |
0.014 |
| 76 |
99 |
|
[PO4]D:504 |
5 |
1 |
189 |
f |
E |
x,y,z |
1_555 |
10 |
4 |
7053 |
60.1 |
-3.8 |
0.808 |
0 |
0 |
0 |
0.123 |
| 77 |
100 |
|
[PO4]S:501 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
8 |
2 |
19429 |
59.7 |
-3.3 |
0.755 |
2 |
0 |
0 |
0.222 |
| 78 |
101 |
|
[PO4]F:501 |
4 |
1 |
188 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
7674 |
56.9 |
-3.4 |
0.735 |
1 |
0 |
0 |
0.006 |
| 79 |
102 |
|
A |
9 |
3 |
19975 |
◊ |
N |
x,y-1,z |
1_545 |
7 |
2 |
19929 |
55.5 |
-0.6 |
0.409 |
0 |
0 |
0 |
0.000 |
| 80 |
103 |
|
[PO4]S:501 |
4 |
1 |
188 |
◊ |
S |
x,y,z |
1_555 |
7 |
3 |
7780 |
54.8 |
-3.2 |
0.731 |
1 |
0 |
0 |
0.005 |
| 81 |
104 |
|
[PEE]D:506 |
6 |
1 |
672 |
◊ |
J |
x,y,z |
1_555 |
8 |
3 |
5495 |
52.4 |
0.1 |
0.803 |
0 |
0 |
0 |
0.000 |
| 82 |
105 |
|
[PO4]D:503 |
4 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
15610 |
52.1 |
-2.4 |
0.909 |
0 |
0 |
0 |
0.042 |
| 83 |
106 |
|
[PEE]P:505 |
3 |
1 |
1179 |
◊ |
S |
x,y,z |
1_555 |
8 |
2 |
7780 |
50.3 |
1.4 |
0.858 |
2 |
0 |
0 |
0.000 |
107 |
|
[PEE]C:505 |
3 |
1 |
1154 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
7674 |
30.6 |
0.9 |
0.829 |
0 |
0 |
0 |
0.000 |
| Average: |
40.4 |
1.2 |
0.844 |
1 |
0 |
0 |
0.000 |
| 84 |
108 |
|
[CDL]G:501 |
5 |
1 |
917 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
7674 |
49.2 |
0.4 |
0.816 |
1 |
0 |
0 |
0.000 |
109 |
|
[CDL]T:501 |
7 |
1 |
946 |
◊ |
S |
x,y,z |
1_555 |
4 |
1 |
7780 |
49.0 |
0.7 |
0.868 |
1 |
0 |
0 |
0.000 |
| Average: |
49.1 |
0.6 |
0.842 |
1 |
0 |
0 |
0.000 |
| 85 |
110 |
|
[CDL]Q:505 |
4 |
1 |
907 |
◊ |
S |
x,y,z |
1_555 |
7 |
3 |
7780 |
49.1 |
-0.1 |
0.660 |
0 |
0 |
0 |
0.000 |
| 86 |
111 |
|
[CDL]D:505 |
6 |
1 |
964 |
◊ |
F |
x,y,z |
1_555 |
7 |
4 |
7674 |
48.6 |
0.1 |
0.720 |
1 |
0 |
0 |
0.001 |
| 87 |
112 |
|
[GOL]R:502 |
4 |
1 |
221 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
19700 |
48.2 |
-0.2 |
0.705 |
0 |
0 |
0 |
0.000 |
| 88 |
113 |
|
[PO4]Q:1001 |
4 |
1 |
190 |
f |
R |
x,y,z |
1_555 |
9 |
4 |
13227 |
47.1 |
-2.6 |
0.808 |
1 |
0 |
0 |
0.010 |
| 89 |
114 |
|
Q |
3 |
2 |
15662 |
◊ |
F |
x-1,y,z |
1_455 |
8 |
2 |
7674 |
47.0 |
-0.8 |
0.298 |
0 |
0 |
0 |
0.000 |
| 90 |
115 |
|
U |
6 |
3 |
5403 |
◊ |
O |
x-1,y,z |
1_455 |
5 |
3 |
19094 |
42.3 |
0.3 |
0.701 |
1 |
0 |
0 |
0.000 |
| 91 |
116 |
|
[PO4]D:504 |
4 |
1 |
189 |
f |
[PO4]D:502 |
x,y,z |
1_555 |
4 |
1 |
189 |
40.2 |
-3.7 |
0.973 |
0 |
0 |
0 |
0.122 |
| 92 |
117 |
|
S |
6 |
3 |
7780 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
19975 |
39.7 |
-0.3 |
0.533 |
0 |
0 |
0 |
0.000 |
118 |
|
F |
3 |
1 |
7674 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
19929 |
14.2 |
-0.1 |
0.611 |
0 |
0 |
0 |
0.000 |
| Average: |
27.0 |
-0.2 |
0.572 |
0 |
0 |
0 |
0.001 |
| 93 |
119 |
|
[PO4]Q:1002 |
4 |
1 |
188 |
f |
[PO4]Q:1001 |
x,y,z |
1_555 |
4 |
1 |
190 |
38.0 |
-3.5 |
0.973 |
0 |
0 |
0 |
0.012 |
| 94 |
120 |
|
[PO4]D:502 |
4 |
1 |
189 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
7053 |
35.6 |
-2.3 |
0.844 |
0 |
0 |
0 |
0.077 |
| 95 |
121 |
|
[PO4]D:504 |
4 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
19700 |
34.6 |
-1.8 |
0.809 |
1 |
0 |
0 |
0.006 |
| 96 |
122 |
|
[PO4]N:501 |
3 |
1 |
189 |
◊ |
N |
x,y,z |
1_555 |
3 |
1 |
19929 |
32.1 |
-2.0 |
0.375 |
0 |
0 |
0 |
0.005 |
| 97 |
123 |
|
[PO4]C:504 |
4 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
19700 |
29.9 |
-0.8 |
0.972 |
1 |
0 |
0 |
0.004 |
| 98 |
124 |
|
[PO4]E:501 |
4 |
1 |
189 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
5495 |
29.5 |
-1.7 |
0.594 |
0 |
0 |
0 |
0.057 |
| 99 |
125 |
|
[PO4]E:501 |
3 |
1 |
189 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
19975 |
28.0 |
-1.8 |
0.424 |
0 |
0 |
0 |
0.005 |
| 100 |
126 |
|
[PO4]N:501 |
4 |
1 |
189 |
◊ |
W |
x,y,z |
1_555 |
4 |
2 |
5575 |
27.7 |
-1.7 |
0.675 |
0 |
0 |
0 |
0.006 |
| 101 |
127 |
|
[PO4]N:1001 |
1 |
1 |
188 |
◊ |
P |
x,y,z |
1_555 |
3 |
1 |
19291 |
25.0 |
-0.7 |
0.884 |
1 |
0 |
0 |
0.007 |
| 102 |
128 |
|
[PO4]Q:1002 |
1 |
1 |
188 |
◊ |
P |
x,y,z |
1_555 |
2 |
1 |
19291 |
13.7 |
-0.9 |
0.665 |
0 |
0 |
0 |
0.002 |
| 103 |
129 |
|
[PO4]D:503 |
2 |
1 |
188 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
19700 |
13.5 |
-0.6 |
0.903 |
0 |
0 |
0 |
0.002 |
| 104 |
130 |
|
[PO4]E:501 |
1 |
1 |
189 |
◊ |
[PO4]C:504 |
x,y,z |
1_555 |
3 |
1 |
189 |
12.0 |
-1.2 |
0.891 |
0 |
0 |
0 |
0.003 |
| 105 |
131 |
|
[PO4]N:501 |
3 |
1 |
189 |
◊ |
[PO4]N:1001 |
x,y,z |
1_555 |
2 |
1 |
188 |
11.9 |
-1.2 |
0.976 |
0 |
0 |
0 |
0.003 |
| 106 |
132 |
|
[HEM]C:501 |
1 |
1 |
775 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
19291 |
10.9 |
-0.3 |
0.364 |
0 |
0 |
0 |
0.002 |
133 |
|
[HEM]P:501 |
1 |
1 |
776 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19700 |
9.9 |
-0.3 |
0.369 |
0 |
0 |
0 |
0.002 |
| Average: |
10.4 |
-0.3 |
0.367 |
0 |
0 |
0 |
0.002 |
| 107 |
134 |
|
[PO4]N:501 |
1 |
1 |
189 |
◊ |
Q |
x,y,z |
1_555 |
2 |
1 |
15662 |
10.3 |
-0.3 |
0.838 |
0 |
0 |
0 |
0.000 |
| 108 |
135 |
|
[PO4]C:504 |
1 |
1 |
189 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
15610 |
9.4 |
-0.2 |
0.832 |
0 |
0 |
0 |
0.000 |
| 109 |
136 |
|
R |
1 |
1 |
13227 |
◊ |
S |
x,y,z |
1_555 |
3 |
2 |
7780 |
8.9 |
0.0 |
0.715 |
0 |
0 |
0 |
0.000 |
| 110 |
137 |
|
F |
3 |
2 |
7674 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
7053 |
6.7 |
0.0 |
0.724 |
0 |
0 |
0 |
0.000 |
| 111 |
138 |
|
[PEE]Q:506 |
2 |
1 |
1154 |
◊ |
[PO4]Q:1002 |
x,y,z |
1_555 |
1 |
1 |
188 |
4.8 |
-0.2 |
0.763 |
0 |
0 |
0 |
0.000 |
| 112 |
139 |
|
[PO4]N:1001 |
1 |
1 |
188 |
◊ |
Q |
x,y,z |
1_555 |
1 |
1 |
15662 |
4.8 |
-0.1 |
0.835 |
0 |
0 |
0 |
0.000 |
| 113 |
140 |
|
[PO4]E:501 |
1 |
1 |
189 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
15610 |
4.8 |
-0.1 |
0.834 |
0 |
0 |
0 |
0.000 |
| 114 |
141 |
|
F |
1 |
1 |
7674 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
19975 |
4.7 |
0.0 |
0.547 |
0 |
0 |
0 |
0.000 |
142 |
|
S |
1 |
1 |
7780 |
◊ |
N |
x,y,z |
1_555 |
3 |
1 |
19929 |
3.2 |
0.0 |
0.570 |
0 |
0 |
0 |
0.000 |
| Average: |
4.0 |
0.0 |
0.559 |
0 |
0 |
0 |
0.000 |
| 115 |
143 |
|
[PO4]Q:1001 |
1 |
1 |
190 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
19291 |
4.4 |
-0.2 |
0.835 |
0 |
0 |
0 |
0.000 |
| 116 |
144 |
|
A |
1 |
1 |
19975 |
◊ |
R |
x,y-1,z |
1_545 |
2 |
1 |
13227 |
1.1 |
0.0 |
0.703 |
0 |
0 |
0 |
0.000 |
| 117 |
145 |
|
[PO4]D:502 |
1 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19700 |
0.4 |
-0.0 |
0.785 |
0 |
0 |
0 |
0.000 |
|