| ## |
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 |
364 |
106 |
37941 |
◊ |
A |
x,y,z |
1_555 |
356 |
99 |
42741 |
3404.5 |
-26.3 |
0.353 |
48 |
8 |
0 |
0.187 |
2 |
|
H |
364 |
105 |
37839 |
◊ |
G |
x,y,z |
1_555 |
356 |
101 |
42684 |
3404.2 |
-25.8 |
0.368 |
50 |
8 |
0 |
0.187 |
3 |
|
F |
367 |
106 |
37896 |
◊ |
E |
x,y,z |
1_555 |
351 |
100 |
42735 |
3403.4 |
-27.5 |
0.309 |
48 |
8 |
0 |
0.187 |
4 |
|
D |
362 |
106 |
37912 |
◊ |
C |
x,y,z |
1_555 |
355 |
100 |
42724 |
3396.4 |
-26.4 |
0.343 |
50 |
9 |
0 |
0.187 |
| Average: |
3402.1 |
-26.5 |
0.343 |
49 |
8 |
0 |
0.187 |
| 2 |
5 |
|
F |
248 |
72 |
37896 |
◊ |
G |
x,y,z |
1_555 |
256 |
80 |
42684 |
2576.9 |
-31.8 |
0.038 |
32 |
1 |
0 |
0.210 |
6 |
|
B |
250 |
73 |
37941 |
◊ |
C |
x,y,z |
1_555 |
255 |
81 |
42724 |
2553.6 |
-32.1 |
0.035 |
31 |
1 |
0 |
0.210 |
7 |
|
D |
249 |
73 |
37912 |
◊ |
A |
x,y,z |
1_555 |
255 |
81 |
42741 |
2545.3 |
-31.6 |
0.040 |
32 |
1 |
0 |
0.210 |
8 |
|
H |
248 |
72 |
37839 |
◊ |
E |
x,y,z |
1_555 |
252 |
82 |
42735 |
2542.5 |
-32.3 |
0.031 |
34 |
1 |
0 |
0.210 |
| Average: |
2554.6 |
-31.9 |
0.036 |
32 |
1 |
0 |
0.210 |
| 3 |
9 |
|
K |
106 |
29 |
15222 |
◊ |
F |
x,y,z |
1_555 |
119 |
33 |
37896 |
1140.9 |
-8.0 |
0.402 |
11 |
5 |
0 |
0.139 |
10 |
|
L |
105 |
30 |
15254 |
◊ |
H |
x,y,z |
1_555 |
123 |
32 |
37839 |
1136.7 |
-8.2 |
0.400 |
12 |
4 |
0 |
0.139 |
11 |
|
I |
105 |
29 |
15260 |
◊ |
B |
x,y,z |
1_555 |
122 |
30 |
37941 |
1133.4 |
-7.8 |
0.427 |
15 |
4 |
0 |
0.139 |
12 |
|
J |
102 |
29 |
15151 |
◊ |
D |
x,y,z |
1_555 |
124 |
31 |
37912 |
1122.1 |
-8.0 |
0.420 |
12 |
4 |
0 |
0.139 |
| Average: |
1133.3 |
-8.0 |
0.412 |
13 |
4 |
0 |
0.139 |
| 4 |
13 |
|
G |
100 |
26 |
42684 |
◊ |
C |
x,y,z |
1_555 |
105 |
28 |
42724 |
992.1 |
-1.8 |
0.757 |
14 |
2 |
0 |
0.016 |
14 |
|
E |
101 |
27 |
42735 |
◊ |
A |
x,y,z |
1_555 |
99 |
27 |
42741 |
985.7 |
-1.9 |
0.747 |
14 |
2 |
0 |
0.016 |
| Average: |
988.9 |
-1.8 |
0.752 |
14 |
2 |
0 |
0.016 |
| 5 |
15 |
|
J |
94 |
24 |
15151 |
◊ |
A |
x,y,z |
1_555 |
102 |
26 |
42741 |
906.7 |
-3.2 |
0.620 |
8 |
6 |
0 |
0.032 |
16 |
|
L |
92 |
24 |
15254 |
◊ |
E |
x,y,z |
1_555 |
100 |
25 |
42735 |
902.8 |
-3.1 |
0.607 |
11 |
7 |
0 |
0.032 |
17 |
|
I |
92 |
24 |
15260 |
◊ |
C |
x,y,z |
1_555 |
97 |
23 |
42724 |
877.3 |
-2.6 |
0.648 |
9 |
8 |
0 |
0.032 |
18 |
|
K |
91 |
24 |
15222 |
◊ |
G |
x,y,z |
1_555 |
97 |
24 |
42684 |
875.0 |
-3.1 |
0.607 |
12 |
7 |
0 |
0.032 |
| Average: |
890.5 |
-3.0 |
0.620 |
10 |
7 |
0 |
0.032 |
| 6 |
19 |
|
F |
60 |
18 |
37896 |
◊ |
G |
-x,y-1/2,-z+1 |
2_546 |
63 |
23 |
42684 |
590.4 |
-4.5 |
0.342 |
2 |
0 |
0 |
0.000 |
| 7 |
20 |
|
K |
56 |
16 |
15222 |
◊ |
A |
x,y,z |
1_555 |
59 |
22 |
42741 |
554.8 |
-3.2 |
0.407 |
8 |
1 |
0 |
0.017 |
21 |
|
J |
50 |
16 |
15151 |
◊ |
G |
x,y,z |
1_555 |
55 |
20 |
42684 |
543.7 |
-3.5 |
0.339 |
7 |
0 |
0 |
0.017 |
22 |
|
I |
53 |
16 |
15260 |
◊ |
E |
x,y,z |
1_555 |
54 |
18 |
42735 |
521.9 |
-3.5 |
0.370 |
7 |
0 |
0 |
0.017 |
23 |
|
L |
54 |
16 |
15254 |
◊ |
C |
x,y,z |
1_555 |
56 |
20 |
42724 |
520.2 |
-3.7 |
0.360 |
6 |
0 |
0 |
0.017 |
| Average: |
535.2 |
-3.5 |
0.369 |
7 |
0 |
0 |
0.017 |
| 8 |
24 |
|
K |
59 |
17 |
15222 |
◊ |
H |
-x,y-1/2,-z+1 |
2_546 |
50 |
15 |
37839 |
462.1 |
0.0 |
0.584 |
6 |
0 |
0 |
0.004 |
| 9 |
25 |
|
[ATP]F:942 |
30 |
1 |
612 |
f |
F |
x,y,z |
1_555 |
48 |
19 |
37896 |
394.5 |
-1.2 |
0.599 |
11 |
0 |
0 |
0.060 |
26 |
|
[ATP]B:942 |
29 |
1 |
612 |
f |
B |
x,y,z |
1_555 |
49 |
19 |
37941 |
391.8 |
-0.8 |
0.611 |
11 |
0 |
0 |
0.060 |
27 |
|
[ATP]H:942 |
31 |
1 |
605 |
f |
H |
x,y,z |
1_555 |
51 |
19 |
37839 |
391.1 |
-0.8 |
0.602 |
12 |
0 |
0 |
0.060 |
28 |
|
[ATP]D:942 |
30 |
1 |
604 |
f |
D |
x,y,z |
1_555 |
48 |
18 |
37912 |
390.0 |
-0.9 |
0.588 |
10 |
0 |
0 |
0.060 |
| Average: |
391.8 |
-0.9 |
0.600 |
11 |
0 |
0 |
0.060 |
| 10 |
29 |
|
I |
38 |
14 |
15260 |
◊ |
D |
-x-1,y-1/2,-z |
2_445 |
40 |
10 |
37912 |
356.2 |
1.3 |
0.762 |
3 |
2 |
0 |
0.004 |
30 |
|
B |
35 |
9 |
37941 |
◊ |
J |
-x,y-1/2,-z |
2_545 |
32 |
11 |
15151 |
315.1 |
-0.1 |
0.609 |
4 |
2 |
0 |
0.004 |
| Average: |
335.7 |
0.6 |
0.686 |
4 |
2 |
0 |
0.004 |
| 11 |
31 |
|
D |
40 |
15 |
37912 |
◊ |
B |
x,y,z |
1_555 |
40 |
15 |
37941 |
334.6 |
-5.6 |
0.214 |
0 |
0 |
0 |
0.008 |
32 |
|
H |
40 |
15 |
37839 |
◊ |
F |
x,y,z |
1_555 |
39 |
15 |
37896 |
326.4 |
-5.5 |
0.216 |
0 |
0 |
0 |
0.008 |
| Average: |
330.5 |
-5.5 |
0.215 |
0 |
0 |
0 |
0.008 |
| 12 |
33 |
|
F |
35 |
11 |
37896 |
◊ |
H |
-x,y-1/2,-z+1 |
2_546 |
44 |
15 |
37839 |
334.4 |
-2.4 |
0.533 |
1 |
1 |
0 |
0.005 |
| 13 |
34 |
|
A |
18 |
9 |
42741 |
◊ |
G |
x,y,z-1 |
1_554 |
18 |
10 |
42684 |
156.0 |
-2.9 |
0.184 |
0 |
0 |
0 |
0.000 |
35 |
|
C |
19 |
9 |
42724 |
◊ |
E |
x,y,z-1 |
1_554 |
13 |
8 |
42735 |
143.8 |
-2.9 |
0.119 |
0 |
0 |
0 |
0.000 |
| Average: |
149.9 |
-2.9 |
0.152 |
0 |
0 |
0 |
0.000 |
| 14 |
36 |
|
[SO4]I:356 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
26 |
10 |
15260 |
132.0 |
-17.6 |
0.624 |
1 |
0 |
0 |
0.136 |
| 15 |
37 |
|
[SO4]J:352 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
22 |
10 |
15151 |
128.0 |
-17.9 |
0.612 |
2 |
0 |
0 |
0.173 |
| 16 |
38 |
|
[SO4]E:993 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
18 |
9 |
42735 |
126.8 |
-19.4 |
0.775 |
3 |
0 |
0 |
0.091 |
| 17 |
39 |
|
[SO4]G:997 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
21 |
7 |
42684 |
126.3 |
-20.2 |
0.731 |
3 |
0 |
0 |
0.084 |
| 18 |
40 |
|
[SO4]A:996 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
18 |
9 |
42741 |
125.5 |
-19.4 |
0.776 |
6 |
0 |
0 |
0.075 |
| 19 |
41 |
|
[SO4]G:991 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
16 |
9 |
42684 |
125.2 |
-19.1 |
0.784 |
5 |
0 |
0 |
0.083 |
| 20 |
42 |
|
[SO4]G:993 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
20 |
13 |
42684 |
125.1 |
-15.5 |
0.818 |
7 |
0 |
0 |
0.073 |
| 21 |
43 |
|
[SO4]C:990 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
42724 |
123.7 |
-19.6 |
0.780 |
5 |
0 |
0 |
0.084 |
| 22 |
44 |
|
[SO4]A:998 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
10 |
42741 |
121.6 |
-16.1 |
0.813 |
6 |
0 |
0 |
0.063 |
| 23 |
45 |
|
[SO4]A:1001 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
42741 |
121.4 |
-19.2 |
0.741 |
3 |
0 |
0 |
0.069 |
| 24 |
46 |
|
[SO4]E:997 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
20 |
7 |
42735 |
120.9 |
-19.1 |
0.735 |
5 |
0 |
0 |
0.094 |
| 25 |
47 |
|
[SO4]F:943 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
21 |
12 |
37896 |
120.1 |
-19.3 |
0.813 |
8 |
0 |
0 |
0.218 |
| 26 |
48 |
|
[SO4]C:998 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
42724 |
119.6 |
-20.0 |
0.540 |
8 |
0 |
0 |
0.090 |
| 27 |
49 |
|
[SO4]H:943 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
20 |
12 |
37839 |
115.2 |
-18.0 |
0.816 |
7 |
0 |
0 |
0.207 |
| 28 |
50 |
|
[SO4]B:944 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
37941 |
114.4 |
-18.0 |
0.819 |
7 |
0 |
0 |
0.160 |
| 29 |
51 |
|
[SO4]D:943 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
16 |
10 |
37912 |
114.1 |
-18.0 |
0.820 |
6 |
0 |
0 |
0.191 |
| 30 |
52 |
|
[SO4]E:992 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
22 |
11 |
42735 |
113.7 |
-17.6 |
0.746 |
2 |
0 |
0 |
0.082 |
| 31 |
53 |
|
[SO4]L:354 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
19 |
9 |
15254 |
112.2 |
-16.3 |
0.603 |
2 |
0 |
0 |
0.168 |
| 32 |
54 |
|
[SO4]A:991 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
42741 |
108.6 |
-17.8 |
0.743 |
2 |
0 |
0 |
0.063 |
| 33 |
55 |
|
[SO4]C:991 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
42724 |
107.7 |
-17.7 |
0.739 |
3 |
0 |
0 |
0.073 |
| 34 |
56 |
|
[SO4]G:990 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
18 |
8 |
42684 |
107.3 |
-17.4 |
0.740 |
2 |
0 |
0 |
0.072 |
| 35 |
57 |
|
[SO4]I:353 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
17 |
7 |
15260 |
105.0 |
-14.3 |
0.832 |
3 |
0 |
0 |
0.119 |
| 36 |
58 |
|
[SO4]A:997 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
42741 |
103.1 |
-14.5 |
0.821 |
5 |
0 |
0 |
0.056 |
| 37 |
59 |
|
[SO4]C:995 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
42724 |
99.2 |
-14.0 |
0.806 |
3 |
0 |
0 |
0.059 |
| 38 |
60 |
|
[SO4]E:994 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
15 |
8 |
42735 |
99.0 |
-14.1 |
0.814 |
3 |
0 |
0 |
0.068 |
| 39 |
61 |
|
[SO4]J:353 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
15 |
8 |
15151 |
98.3 |
-13.8 |
0.812 |
3 |
0 |
0 |
0.140 |
| 40 |
62 |
|
[SO4]G:992 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
15 |
9 |
42684 |
98.3 |
-16.0 |
0.690 |
5 |
0 |
0 |
0.071 |
| 41 |
63 |
|
[SO4]C:992 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
15 |
9 |
42724 |
98.0 |
-15.8 |
0.678 |
5 |
0 |
0 |
0.069 |
| 42 |
64 |
|
[SO4]A:990 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
13 |
8 |
42741 |
97.5 |
-15.5 |
0.676 |
5 |
0 |
0 |
0.060 |
| 43 |
65 |
|
[SO4]A:1000 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
42741 |
96.9 |
-15.4 |
0.715 |
6 |
0 |
0 |
0.080 |
66 |
|
[SO4]E:996 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
14 |
6 |
42735 |
96.8 |
-15.1 |
0.726 |
7 |
0 |
0 |
0.080 |
| Average: |
96.9 |
-15.3 |
0.721 |
7 |
0 |
0 |
0.080 |
| 44 |
67 |
|
[SO4]K:353 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
14 |
7 |
15222 |
96.9 |
-13.6 |
0.797 |
4 |
0 |
0 |
0.147 |
| 45 |
68 |
|
[SO4]C:997 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
42724 |
95.9 |
-15.1 |
0.708 |
5 |
0 |
0 |
0.066 |
| 46 |
69 |
|
[SO4]G:996 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
14 |
6 |
42684 |
95.0 |
-14.7 |
0.723 |
7 |
0 |
0 |
0.070 |
| 47 |
70 |
|
[SO4]A:995 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
42741 |
94.4 |
-13.8 |
0.584 |
3 |
0 |
0 |
0.051 |
| 48 |
71 |
|
[SO4]C:993 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
42724 |
87.8 |
-11.1 |
0.774 |
3 |
0 |
0 |
0.048 |
| 49 |
72 |
|
[SO4]G:994 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
11 |
4 |
42684 |
86.8 |
-11.4 |
0.775 |
3 |
0 |
0 |
0.050 |
| 50 |
73 |
|
[SO4]E:991 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
42735 |
85.7 |
-10.8 |
0.799 |
4 |
0 |
0 |
0.055 |
| 51 |
74 |
|
[SO4]A:994 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
42741 |
84.2 |
-11.3 |
0.775 |
3 |
0 |
0 |
0.043 |
| 52 |
75 |
|
[SO4]K:352 |
5 |
1 |
186 |
f |
K |
x,y,z |
1_555 |
12 |
6 |
15222 |
83.8 |
-11.6 |
0.873 |
5 |
0 |
0 |
0.132 |
| 53 |
76 |
|
[SO4]I:352 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
12 |
6 |
15260 |
80.3 |
-11.3 |
0.876 |
6 |
0 |
0 |
0.106 |
| 54 |
77 |
|
[SO4]D:945 |
5 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
37912 |
80.1 |
-9.7 |
0.928 |
4 |
0 |
0 |
0.036 |
| 55 |
78 |
|
[SO4]A:992 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
42741 |
79.8 |
-9.4 |
0.938 |
3 |
0 |
0 |
0.036 |
| 56 |
79 |
|
[SO4]C:996 |
5 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
42724 |
79.8 |
-8.7 |
0.950 |
3 |
0 |
0 |
0.032 |
| 57 |
80 |
|
[SO4]H:945 |
5 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
9 |
4 |
37839 |
78.9 |
-9.3 |
0.936 |
4 |
0 |
0 |
0.037 |
| 58 |
81 |
|
[SO4]F:944 |
5 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
10 |
4 |
37896 |
78.7 |
-9.3 |
0.958 |
4 |
0 |
0 |
0.041 |
| 59 |
82 |
|
[SO4]B:943 |
5 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
37941 |
78.7 |
-9.3 |
0.932 |
4 |
0 |
0 |
0.032 |
| 60 |
83 |
|
[SO4]C:994 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
42724 |
77.0 |
-9.0 |
0.935 |
2 |
0 |
0 |
0.038 |
| 61 |
84 |
|
[SO4]E:995 |
5 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
11 |
4 |
42735 |
76.9 |
-8.7 |
0.970 |
2 |
0 |
0 |
0.036 |
| 62 |
85 |
|
[SO4]A:999 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
42741 |
76.7 |
-8.3 |
0.977 |
3 |
0 |
0 |
0.028 |
| 63 |
86 |
|
[SO4]G:995 |
5 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
12 |
4 |
42684 |
75.8 |
-8.2 |
0.972 |
2 |
0 |
0 |
0.031 |
| 64 |
87 |
|
[SO4]A:1002 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
42741 |
75.5 |
-10.3 |
0.797 |
3 |
0 |
0 |
0.039 |
| 65 |
88 |
|
[SO4]G:995 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
14 |
5 |
37839 |
75.4 |
-11.9 |
0.623 |
2 |
0 |
0 |
0.125 |
| 66 |
89 |
|
B |
6 |
2 |
37941 |
◊ |
E |
x,y,z |
1_555 |
8 |
2 |
42735 |
75.3 |
0.5 |
0.761 |
1 |
1 |
0 |
0.000 |
90 |
|
D |
6 |
2 |
37912 |
◊ |
G |
x,y,z |
1_555 |
8 |
2 |
42684 |
74.1 |
0.4 |
0.743 |
0 |
1 |
0 |
0.000 |
91 |
|
H |
6 |
2 |
37839 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
42724 |
73.1 |
0.5 |
0.760 |
1 |
1 |
0 |
0.000 |
92 |
|
F |
6 |
2 |
37896 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
42741 |
72.9 |
0.5 |
0.743 |
1 |
1 |
0 |
0.000 |
| Average: |
73.8 |
0.5 |
0.752 |
1 |
1 |
0 |
0.000 |
| 67 |
93 |
|
[SO4]C:996 |
4 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
37912 |
75.2 |
-11.5 |
0.637 |
2 |
0 |
0 |
0.114 |
| 68 |
94 |
|
[SO4]A:999 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
37941 |
73.9 |
-11.8 |
0.631 |
2 |
0 |
0 |
0.096 |
| 69 |
95 |
|
[SO4]H:944 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
10 |
3 |
37839 |
73.8 |
-10.2 |
0.822 |
1 |
0 |
0 |
0.105 |
| 70 |
96 |
|
[SO4]F:944 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
12 |
6 |
42735 |
73.5 |
-10.7 |
0.747 |
2 |
0 |
0 |
0.051 |
| 71 |
97 |
|
[SO4]E:995 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
16 |
6 |
37896 |
72.7 |
-11.5 |
0.682 |
2 |
0 |
0 |
0.118 |
| 72 |
98 |
|
[SO4]B:943 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
42741 |
72.6 |
-10.8 |
0.740 |
2 |
0 |
0 |
0.039 |
| 73 |
99 |
|
[SO4]H:945 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
13 |
6 |
42684 |
72.1 |
-10.6 |
0.748 |
2 |
0 |
0 |
0.045 |
| 74 |
100 |
|
[SO4]D:945 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
42724 |
71.2 |
-10.3 |
0.765 |
3 |
0 |
0 |
0.045 |
| 75 |
101 |
|
[SO4]E:990 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
42735 |
71.1 |
-9.2 |
0.620 |
2 |
0 |
0 |
0.045 |
| 76 |
102 |
|
[SO4]L:352 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
10 |
3 |
15254 |
70.8 |
-8.5 |
0.913 |
1 |
0 |
0 |
0.088 |
| 77 |
103 |
|
[SO4]F:945 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
10 |
3 |
37896 |
70.7 |
-9.3 |
0.871 |
3 |
0 |
0 |
0.101 |
| 78 |
104 |
|
[SO4]A:993 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
37941 |
70.3 |
-9.3 |
0.817 |
3 |
0 |
0 |
0.080 |
| 79 |
105 |
|
[SO4]C:999 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
42724 |
68.5 |
-8.7 |
0.794 |
2 |
0 |
0 |
0.037 |
| 80 |
106 |
|
[SO4]D:944 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
11 |
3 |
37912 |
68.5 |
-9.2 |
0.815 |
3 |
0 |
0 |
0.098 |
| 81 |
107 |
|
[SO4]J:354 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
15151 |
66.2 |
-7.9 |
0.913 |
3 |
0 |
0 |
0.085 |
| 82 |
108 |
|
[SO4]H:946 |
5 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
37839 |
65.7 |
-6.2 |
0.957 |
0 |
0 |
0 |
0.021 |
| 83 |
109 |
|
[SO4]H:946 |
4 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
42684 |
65.0 |
-8.7 |
0.592 |
3 |
0 |
0 |
0.039 |
| 84 |
110 |
|
[SO4]I:354 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
15260 |
63.5 |
-8.0 |
0.886 |
2 |
0 |
0 |
0.068 |
| 85 |
111 |
|
[SO4]L:353 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
15254 |
61.8 |
-8.3 |
0.531 |
2 |
0 |
0 |
0.090 |
| 86 |
112 |
|
[SO4]K:354 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
9 |
3 |
15222 |
61.2 |
-8.2 |
0.579 |
2 |
0 |
0 |
0.087 |
| 87 |
113 |
|
[SO4]A:994 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
37941 |
60.2 |
-6.8 |
0.941 |
2 |
0 |
0 |
0.022 |
| 88 |
114 |
|
[SO4]E:991 |
5 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
37896 |
58.0 |
-6.7 |
0.941 |
1 |
0 |
0 |
0.027 |
| 89 |
115 |
|
[SO4]C:993 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
37912 |
57.9 |
-6.9 |
0.941 |
2 |
0 |
0 |
0.024 |
| 90 |
116 |
|
[SO4]G:994 |
4 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
37839 |
57.5 |
-6.3 |
0.940 |
3 |
0 |
0 |
0.026 |
| 91 |
117 |
|
[SO4]I:355 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
9 |
3 |
15260 |
56.5 |
-7.5 |
0.579 |
2 |
0 |
0 |
0.064 |
| 92 |
118 |
|
I |
6 |
3 |
15260 |
◊ |
[ATP]D:942 |
-x-1,y-1/2,-z |
2_445 |
6 |
1 |
604 |
54.2 |
-0.3 |
0.563 |
2 |
0 |
0 |
0.002 |
119 |
|
[ATP]B:942 |
5 |
1 |
612 |
◊ |
J |
-x,y-1/2,-z |
2_545 |
6 |
3 |
15151 |
49.7 |
-1.0 |
0.484 |
1 |
0 |
0 |
0.002 |
| Average: |
51.9 |
-0.6 |
0.523 |
2 |
0 |
0 |
0.002 |
| 93 |
120 |
|
[SO4]E:990 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
37896 |
53.3 |
-4.1 |
0.951 |
0 |
0 |
0 |
0.016 |
| 94 |
121 |
|
[SO4]A:993 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
42741 |
53.0 |
-5.4 |
0.943 |
1 |
0 |
0 |
0.017 |
| 95 |
122 |
|
[SO4]D:944 |
4 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
42724 |
52.3 |
-5.3 |
0.935 |
2 |
0 |
0 |
0.019 |
| 96 |
123 |
|
[SO4]C:999 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
37912 |
51.2 |
-7.0 |
0.533 |
0 |
0 |
0 |
0.022 |
| 97 |
124 |
|
[SO4]C:994 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
37912 |
50.7 |
-6.4 |
0.759 |
1 |
0 |
0 |
0.022 |
| 98 |
125 |
|
[SO4]A:992 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
37941 |
45.7 |
-5.6 |
0.795 |
1 |
0 |
0 |
0.017 |
| 99 |
126 |
|
[SO4]I:352 |
4 |
1 |
187 |
◊ |
D |
-x-1,y-1/2,-z |
2_445 |
8 |
3 |
37912 |
42.3 |
-5.3 |
0.838 |
0 |
0 |
0 |
0.000 |
| 100 |
127 |
|
[SO4]H:944 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
4 |
3 |
42684 |
41.7 |
-3.9 |
0.972 |
1 |
0 |
0 |
0.015 |
| 101 |
128 |
|
[SO4]F:945 |
3 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
6 |
4 |
42735 |
40.5 |
-3.6 |
0.953 |
2 |
0 |
0 |
0.017 |
| 102 |
129 |
|
[SO4]E:990 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
42741 |
38.3 |
-5.4 |
0.615 |
0 |
0 |
0 |
0.010 |
| 103 |
130 |
|
[SO4]A:991 |
4 |
1 |
189 |
f |
[SO4]A:990 |
x,y,z |
1_555 |
3 |
1 |
188 |
30.6 |
-6.9 |
0.995 |
0 |
0 |
0 |
0.023 |
| 104 |
131 |
|
[SO4]G:992 |
4 |
1 |
186 |
f |
[SO4]G:990 |
x,y,z |
1_555 |
4 |
1 |
185 |
28.7 |
-6.5 |
0.998 |
0 |
0 |
0 |
0.026 |
| 105 |
132 |
|
[SO4]A:993 |
3 |
1 |
186 |
◊ |
[SO4]A:992 |
x,y,z |
1_555 |
3 |
1 |
185 |
28.3 |
-6.7 |
0.992 |
0 |
0 |
0 |
0.019 |
| 106 |
133 |
|
[SO4]C:992 |
3 |
1 |
188 |
f |
[SO4]C:991 |
x,y,z |
1_555 |
4 |
1 |
185 |
26.4 |
-6.0 |
0.995 |
0 |
0 |
0 |
0.023 |
| 107 |
134 |
|
[SO4]H:946 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
42724 |
24.8 |
-3.4 |
0.615 |
0 |
0 |
0 |
0.006 |
| 108 |
135 |
|
[SO4]D:944 |
3 |
1 |
187 |
◊ |
[SO4]C:994 |
x,y,z |
1_555 |
3 |
1 |
187 |
24.8 |
-5.9 |
0.992 |
0 |
0 |
0 |
0.018 |
| 109 |
136 |
|
[SO4]A:1002 |
2 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
37941 |
20.7 |
-2.5 |
0.783 |
0 |
0 |
0 |
0.007 |
| 110 |
137 |
|
[SO4]H:943 |
3 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
15254 |
17.4 |
-1.9 |
0.835 |
0 |
0 |
0 |
0.019 |
| 111 |
138 |
|
[SO4]D:943 |
1 |
1 |
187 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
15151 |
17.3 |
-2.2 |
0.640 |
0 |
0 |
0 |
0.021 |
| 112 |
139 |
|
[SO4]B:944 |
1 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
15260 |
15.9 |
-1.9 |
0.757 |
0 |
0 |
0 |
0.014 |
| 113 |
140 |
|
[SO4]F:943 |
3 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
2 |
1 |
15222 |
7.1 |
-0.7 |
0.830 |
0 |
0 |
0 |
0.007 |
| 114 |
141 |
|
[SO4]G:994 |
1 |
1 |
186 |
f |
[SO4]G:993 |
x,y,z |
1_555 |
3 |
1 |
187 |
5.3 |
-1.2 |
0.891 |
0 |
0 |
0 |
0.005 |
| 115 |
142 |
|
K |
1 |
1 |
15222 |
◊ |
[ATP]H:942 |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
605 |
1.8 |
-0.0 |
0.432 |
0 |
0 |
0 |
0.000 |
| 116 |
143 |
|
[SO4]A:998 |
1 |
1 |
186 |
f |
[SO4]A:994 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.4 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
|