| ## |
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 |
|
O |
283 |
70 |
12881 |
◊ |
N |
x,y,z |
1_555 |
262 |
69 |
13478 |
2604.4 |
-50.7 |
0.845 |
16 |
1 |
0 |
0.344 |
| 2 |
2 |
|
B |
284 |
72 |
12906 |
◊ |
A |
x,y,z |
1_555 |
265 |
69 |
13638 |
2554.9 |
-47.7 |
0.904 |
13 |
2 |
0 |
0.338 |
| 3 |
3 |
|
N |
124 |
35 |
13478 |
◊ |
A |
x,y,z |
1_555 |
125 |
34 |
13638 |
1131.4 |
-15.5 |
0.930 |
7 |
0 |
0 |
0.117 |
| 4 |
4 |
|
P |
105 |
30 |
16877 |
◊ |
O |
x,y,z |
1_555 |
98 |
27 |
12881 |
902.0 |
-15.7 |
0.570 |
6 |
2 |
0 |
0.296 |
| 5 |
5 |
|
C |
103 |
29 |
16892 |
◊ |
B |
x,y,z |
1_555 |
88 |
25 |
12906 |
863.3 |
-14.9 |
0.690 |
6 |
5 |
0 |
0.285 |
| 6 |
6 |
|
T |
73 |
19 |
2925 |
◊ |
P |
x,y,z |
1_555 |
65 |
20 |
16877 |
615.6 |
-11.2 |
0.324 |
1 |
0 |
0 |
0.197 |
7 |
|
G |
68 |
18 |
2896 |
◊ |
C |
x,y,z |
1_555 |
61 |
17 |
16892 |
595.0 |
-11.6 |
0.285 |
0 |
0 |
0 |
0.197 |
| Average: |
605.3 |
-11.4 |
0.305 |
1 |
0 |
0 |
0.197 |
| 7 |
8 |
|
[HEM]A:301 |
43 |
1 |
807 |
f |
A |
x,y,z |
1_555 |
92 |
28 |
13638 |
614.1 |
-24.5 |
0.716 |
1 |
0 |
0 |
0.314 |
9 |
|
[HEM]N:301 |
43 |
1 |
818 |
f |
N |
x,y,z |
1_555 |
99 |
30 |
13478 |
612.5 |
-24.5 |
0.713 |
1 |
0 |
0 |
0.314 |
| Average: |
613.3 |
-24.5 |
0.714 |
1 |
0 |
0 |
0.314 |
| 8 |
10 |
|
[HEM]C:301 |
43 |
1 |
830 |
cf |
C |
x,y,z |
1_555 |
98 |
32 |
16892 |
611.2 |
-21.4 |
0.685 |
4 |
0 |
0 |
0.395 |
11 |
|
[HEM]P:301 |
43 |
1 |
831 |
cf |
P |
x,y,z |
1_555 |
96 |
31 |
16877 |
609.4 |
-21.3 |
0.679 |
4 |
0 |
0 |
0.395 |
| Average: |
610.3 |
-21.4 |
0.682 |
4 |
0 |
0 |
0.395 |
| 9 |
12 |
|
[HEM]A:302 |
43 |
1 |
837 |
f |
A |
x,y,z |
1_555 |
85 |
31 |
13638 |
603.3 |
-21.9 |
0.856 |
2 |
0 |
0 |
0.289 |
13 |
|
[HEM]N:302 |
43 |
1 |
841 |
f |
N |
x,y,z |
1_555 |
75 |
30 |
13478 |
578.0 |
-22.3 |
0.792 |
2 |
0 |
0 |
0.289 |
| Average: |
590.6 |
-22.1 |
0.824 |
2 |
0 |
0 |
0.289 |
| 10 |
14 |
|
[CLA]O:1201 |
52 |
1 |
1317 |
f |
O |
x,y,z |
1_555 |
74 |
24 |
12881 |
572.0 |
-10.2 |
0.791 |
0 |
0 |
0 |
0.314 |
| 11 |
15 |
|
[CLA]B:201 |
53 |
1 |
1342 |
f |
B |
x,y,z |
1_555 |
68 |
23 |
12906 |
562.8 |
-10.8 |
0.737 |
1 |
0 |
0 |
0.174 |
| 12 |
16 |
|
E |
51 |
16 |
3130 |
◊ |
A |
x,y,z |
1_555 |
59 |
17 |
13638 |
528.0 |
-14.9 |
0.491 |
0 |
0 |
0 |
0.171 |
17 |
|
R |
45 |
14 |
3126 |
◊ |
N |
x,y,z |
1_555 |
42 |
13 |
13478 |
396.7 |
-12.2 |
0.360 |
0 |
0 |
0 |
0.171 |
| Average: |
462.4 |
-13.5 |
0.426 |
0 |
0 |
0 |
0.171 |
| 13 |
18 |
|
R |
57 |
16 |
3126 |
◊ |
O |
x,y,z |
1_555 |
58 |
15 |
12881 |
517.7 |
-9.1 |
0.979 |
3 |
0 |
0 |
0.239 |
| 14 |
19 |
|
E |
56 |
16 |
3130 |
◊ |
B |
x,y,z |
1_555 |
55 |
14 |
12906 |
513.4 |
-13.0 |
0.846 |
0 |
0 |
0 |
0.131 |
| 15 |
20 |
|
Q |
43 |
14 |
11464 |
◊ |
P |
x,y,z |
1_555 |
47 |
13 |
16877 |
446.1 |
-12.4 |
0.034 |
0 |
0 |
0 |
0.123 |
| 16 |
21 |
|
T |
50 |
12 |
2925 |
◊ |
O |
x,y,z |
1_555 |
44 |
14 |
12881 |
445.8 |
-11.1 |
0.455 |
1 |
0 |
0 |
0.354 |
| 17 |
22 |
|
G |
52 |
14 |
2896 |
◊ |
B |
x,y,z |
1_555 |
48 |
16 |
12906 |
434.6 |
-9.2 |
0.667 |
1 |
1 |
0 |
0.114 |
| 18 |
23 |
|
O |
43 |
11 |
12881 |
◊ |
C |
x-y,x,z+1/6 |
6_555 |
60 |
21 |
16892 |
406.9 |
-3.5 |
0.791 |
1 |
0 |
0 |
0.000 |
| 19 |
24 |
|
D |
40 |
9 |
11411 |
◊ |
A |
x,y,z |
1_555 |
48 |
16 |
13638 |
406.7 |
-7.7 |
0.401 |
6 |
0 |
0 |
0.086 |
25 |
|
Q |
41 |
9 |
11464 |
◊ |
N |
x,y,z |
1_555 |
44 |
15 |
13478 |
399.8 |
-7.3 |
0.439 |
4 |
0 |
0 |
0.086 |
| Average: |
403.2 |
-7.5 |
0.420 |
5 |
0 |
0 |
0.086 |
| 20 |
26 |
|
T |
51 |
12 |
2925 |
◊ |
S |
x,y,z |
1_555 |
50 |
17 |
3568 |
401.5 |
-6.0 |
0.930 |
2 |
0 |
0 |
0.377 |
| 21 |
27 |
|
S |
46 |
13 |
3568 |
◊ |
R |
x,y,z |
1_555 |
43 |
13 |
3126 |
399.8 |
-11.5 |
0.804 |
0 |
0 |
0 |
1.000 |
| 22 |
28 |
|
F |
43 |
12 |
3480 |
◊ |
E |
x,y,z |
1_555 |
41 |
12 |
3130 |
397.8 |
-11.5 |
0.761 |
0 |
0 |
0 |
1.000 |
| 23 |
29 |
|
G |
44 |
11 |
2896 |
◊ |
F |
x,y,z |
1_555 |
43 |
16 |
3480 |
349.6 |
-6.2 |
0.885 |
2 |
0 |
0 |
0.381 |
| 24 |
30 |
|
Q |
43 |
13 |
11464 |
◊ |
A |
x,y,z |
1_555 |
37 |
11 |
13638 |
348.7 |
-6.5 |
0.548 |
2 |
0 |
0 |
0.055 |
31 |
|
D |
33 |
12 |
11411 |
◊ |
N |
x,y,z |
1_555 |
31 |
11 |
13478 |
256.5 |
-4.7 |
0.540 |
1 |
0 |
0 |
0.055 |
| Average: |
302.6 |
-5.6 |
0.544 |
2 |
0 |
0 |
0.055 |
| 25 |
32 |
|
Q |
36 |
16 |
11464 |
◊ |
B |
x,y,z |
1_555 |
38 |
11 |
12906 |
325.9 |
-5.0 |
0.614 |
1 |
0 |
0 |
0.019 |
| 26 |
33 |
|
[HEC]A:303 |
36 |
1 |
857 |
cf |
A |
x,y,z |
1_555 |
47 |
18 |
13638 |
319.4 |
-11.7 |
0.871 |
0 |
0 |
0 |
0.134 |
| 27 |
34 |
|
D |
36 |
13 |
11411 |
◊ |
C |
x,y,z |
1_555 |
33 |
10 |
16892 |
315.4 |
-8.9 |
0.078 |
0 |
0 |
0 |
0.074 |
| 28 |
35 |
|
P |
44 |
15 |
16877 |
◊ |
B |
x-y,x-1,z+1/6 |
6_545 |
35 |
9 |
12906 |
305.4 |
-4.1 |
0.693 |
1 |
1 |
0 |
0.000 |
| 29 |
36 |
|
P |
29 |
10 |
16877 |
◊ |
C |
-y,x-y-1,z+1/3 |
2_545 |
29 |
11 |
16892 |
294.8 |
0.4 |
0.879 |
5 |
4 |
0 |
0.000 |
| 30 |
37 |
|
[HEC]N:303 |
35 |
1 |
812 |
cf |
N |
x,y,z |
1_555 |
41 |
16 |
13478 |
291.5 |
-11.4 |
0.746 |
0 |
0 |
0 |
0.134 |
| 31 |
38 |
|
[CLA]O:1201 |
25 |
1 |
1317 |
◊ |
N |
x,y,z |
1_555 |
27 |
10 |
13478 |
269.9 |
-7.0 |
0.379 |
0 |
0 |
0 |
0.041 |
| 32 |
39 |
|
H |
34 |
9 |
2620 |
◊ |
G |
x,y,z |
1_555 |
33 |
9 |
2896 |
268.6 |
-6.3 |
0.786 |
0 |
0 |
0 |
0.340 |
40 |
|
U |
35 |
9 |
2609 |
◊ |
T |
x,y,z |
1_555 |
33 |
9 |
2925 |
263.4 |
-6.2 |
0.805 |
0 |
0 |
0 |
0.340 |
| Average: |
266.0 |
-6.2 |
0.796 |
0 |
0 |
0 |
0.340 |
| 33 |
41 |
|
D |
33 |
12 |
11411 |
◊ |
O |
x,y,z |
1_555 |
24 |
8 |
12881 |
266.3 |
-6.4 |
0.408 |
0 |
0 |
0 |
0.023 |
| 34 |
42 |
|
[CLA]B:201 |
24 |
1 |
1342 |
◊ |
A |
x,y,z |
1_555 |
28 |
10 |
13638 |
253.8 |
-5.8 |
0.436 |
0 |
0 |
0 |
0.037 |
| 35 |
43 |
|
P |
29 |
10 |
16877 |
◊ |
N |
x,y,z |
1_555 |
28 |
7 |
13478 |
216.9 |
1.7 |
0.976 |
0 |
0 |
0 |
0.000 |
44 |
|
C |
18 |
6 |
16892 |
◊ |
A |
x,y,z |
1_555 |
24 |
5 |
13638 |
160.9 |
2.2 |
0.978 |
0 |
0 |
0 |
0.000 |
| Average: |
188.9 |
1.9 |
0.977 |
0 |
0 |
0 |
0.000 |
| 36 |
45 |
|
[BCR]R:1101 |
19 |
1 |
1011 |
◊ |
R |
x,y,z |
1_555 |
21 |
8 |
3126 |
197.6 |
-3.9 |
0.623 |
0 |
0 |
0 |
0.046 |
46 |
|
[BCR]E:101 |
19 |
1 |
1011 |
◊ |
E |
x,y,z |
1_555 |
21 |
8 |
3130 |
196.5 |
-3.8 |
0.627 |
0 |
0 |
0 |
0.046 |
| Average: |
197.1 |
-3.9 |
0.625 |
0 |
0 |
0 |
0.046 |
| 37 |
47 |
|
[OPC]C:306 |
19 |
1 |
1250 |
f |
[OPC]B:305 |
x,y,z |
1_555 |
21 |
1 |
961 |
196.7 |
-5.0 |
0.979 |
0 |
0 |
0 |
0.078 |
| 38 |
48 |
|
[HEC]A:303 |
30 |
1 |
857 |
◊ |
B |
x,y,z |
1_555 |
20 |
7 |
12906 |
193.8 |
-6.7 |
0.769 |
0 |
0 |
0 |
0.042 |
| 39 |
49 |
|
U |
20 |
7 |
2609 |
◊ |
P |
x,y,z |
1_555 |
16 |
9 |
16877 |
192.2 |
-6.2 |
0.083 |
0 |
0 |
0 |
0.105 |
50 |
|
H |
20 |
7 |
2620 |
◊ |
C |
x,y,z |
1_555 |
14 |
8 |
16892 |
178.5 |
-5.6 |
0.097 |
0 |
0 |
0 |
0.105 |
| Average: |
185.4 |
-5.9 |
0.090 |
0 |
0 |
0 |
0.105 |
| 40 |
51 |
|
U |
26 |
8 |
2609 |
◊ |
S |
x,y,z |
1_555 |
14 |
7 |
3568 |
186.1 |
-5.2 |
0.538 |
0 |
0 |
0 |
0.286 |
| 41 |
52 |
|
H |
24 |
8 |
2620 |
◊ |
F |
x,y,z |
1_555 |
14 |
7 |
3480 |
184.6 |
-5.2 |
0.525 |
0 |
0 |
0 |
0.279 |
| 42 |
53 |
|
[BNT]O:1309 |
14 |
1 |
388 |
f |
O |
x,y,z |
1_555 |
19 |
6 |
12881 |
174.9 |
-2.3 |
0.825 |
0 |
0 |
0 |
0.070 |
| 43 |
54 |
|
[BCR]R:1101 |
15 |
1 |
1011 |
f |
N |
x,y,z |
1_555 |
21 |
7 |
13478 |
171.6 |
-4.9 |
0.309 |
0 |
0 |
0 |
0.058 |
55 |
|
[BCR]E:101 |
18 |
1 |
1011 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
13638 |
160.9 |
-4.4 |
0.219 |
0 |
0 |
0 |
0.058 |
| Average: |
166.2 |
-4.6 |
0.264 |
0 |
0 |
0 |
0.058 |
| 44 |
56 |
|
[HEC]N:303 |
22 |
1 |
812 |
◊ |
O |
x,y,z |
1_555 |
19 |
6 |
12881 |
164.3 |
-5.7 |
0.715 |
0 |
0 |
0 |
0.034 |
| 45 |
57 |
|
F |
17 |
7 |
3480 |
◊ |
C |
x,y,z |
1_555 |
21 |
9 |
16892 |
159.6 |
0.7 |
0.932 |
1 |
0 |
0 |
0.000 |
58 |
|
S |
18 |
7 |
3568 |
◊ |
P |
x,y,z |
1_555 |
22 |
10 |
16877 |
155.7 |
0.7 |
0.935 |
1 |
0 |
0 |
0.000 |
| Average: |
157.7 |
0.7 |
0.933 |
1 |
0 |
0 |
0.000 |
| 46 |
59 |
|
[BNT]B:309 |
13 |
1 |
387 |
f |
B |
x,y,z |
1_555 |
18 |
6 |
12906 |
154.2 |
-2.2 |
0.835 |
1 |
0 |
0 |
0.041 |
| 47 |
60 |
|
[OPC]N:1305 |
16 |
1 |
1189 |
f |
O |
x,y,z |
1_555 |
17 |
6 |
12881 |
146.9 |
-3.6 |
0.791 |
0 |
0 |
0 |
0.110 |
| 48 |
61 |
|
Q |
10 |
4 |
11464 |
◊ |
O |
x,y,z |
1_555 |
14 |
4 |
12881 |
137.4 |
-5.3 |
0.092 |
0 |
0 |
0 |
0.052 |
| 49 |
62 |
|
[OPC]N:1305 |
14 |
1 |
1189 |
◊ |
N |
x,y,z |
1_555 |
13 |
6 |
13478 |
129.6 |
-1.2 |
0.628 |
1 |
0 |
0 |
0.010 |
| 50 |
63 |
|
[BCR]R:1101 |
14 |
1 |
1011 |
◊ |
S |
x,y,z |
1_555 |
15 |
4 |
3568 |
128.2 |
-2.3 |
0.581 |
0 |
0 |
0 |
0.010 |
| 51 |
64 |
|
[BCR]E:101 |
14 |
1 |
1011 |
◊ |
F |
x,y,z |
1_555 |
15 |
4 |
3480 |
127.9 |
-2.3 |
0.581 |
0 |
0 |
0 |
0.011 |
| 52 |
65 |
|
F |
10 |
4 |
3480 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
12906 |
125.3 |
-3.0 |
0.530 |
0 |
0 |
0 |
0.025 |
| 53 |
66 |
|
[FES]Q:201 |
4 |
1 |
237 |
f |
Q |
x,y,z |
1_555 |
9 |
7 |
11464 |
122.1 |
-16.5 |
0.713 |
2 |
0 |
0 |
0.173 |
| 54 |
67 |
|
[BCR]R:1101 |
11 |
1 |
1011 |
◊ |
T |
x,y,z |
1_555 |
16 |
5 |
2925 |
119.2 |
0.8 |
0.818 |
0 |
0 |
0 |
0.000 |
68 |
|
[BCR]E:101 |
11 |
1 |
1011 |
◊ |
G |
x,y,z |
1_555 |
15 |
5 |
2896 |
119.2 |
0.8 |
0.815 |
0 |
0 |
0 |
0.000 |
| Average: |
119.2 |
0.8 |
0.816 |
0 |
0 |
0 |
0.000 |
| 55 |
69 |
|
D |
11 |
4 |
11411 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
12906 |
119.1 |
-4.7 |
0.142 |
0 |
0 |
0 |
0.040 |
| 56 |
70 |
|
[FES]D:201 |
4 |
1 |
234 |
f |
D |
x,y,z |
1_555 |
9 |
7 |
11411 |
118.8 |
-16.3 |
0.716 |
3 |
0 |
0 |
0.147 |
| 57 |
71 |
|
N |
11 |
4 |
13478 |
◊ |
C |
x-y,x,z+1/6 |
6_555 |
12 |
4 |
16892 |
118.8 |
0.4 |
0.849 |
1 |
1 |
0 |
0.000 |
72 |
|
P |
6 |
2 |
16877 |
◊ |
A |
x-y,x-1,z+1/6 |
6_545 |
6 |
3 |
13638 |
42.9 |
0.1 |
0.807 |
0 |
0 |
0 |
0.000 |
| Average: |
80.9 |
0.2 |
0.828 |
1 |
1 |
0 |
0.000 |
| 58 |
73 |
|
[OPC]B:305 |
15 |
1 |
961 |
f |
B |
x,y,z |
1_555 |
17 |
5 |
12906 |
118.7 |
-2.3 |
0.881 |
0 |
0 |
0 |
0.036 |
| 59 |
74 |
|
[OPC]O:1306 |
17 |
1 |
1037 |
f |
[OPC]N:1305 |
x,y,z |
1_555 |
13 |
1 |
1189 |
118.6 |
-3.7 |
0.882 |
0 |
0 |
0 |
0.113 |
| 60 |
75 |
|
T |
15 |
5 |
2925 |
◊ |
N |
x,y,z |
1_555 |
10 |
5 |
13478 |
115.1 |
-0.7 |
0.325 |
0 |
0 |
0 |
0.003 |
76 |
|
G |
11 |
3 |
2896 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
13638 |
99.5 |
-0.8 |
0.441 |
0 |
0 |
0 |
0.003 |
| Average: |
107.3 |
-0.8 |
0.383 |
0 |
0 |
0 |
0.003 |
| 61 |
77 |
|
[HEC]N:303 |
24 |
1 |
812 |
f |
[HEM]N:302 |
x,y,z |
1_555 |
8 |
1 |
841 |
97.1 |
-4.5 |
0.770 |
0 |
0 |
0 |
0.053 |
| 62 |
78 |
|
[BNT]O:1309 |
9 |
1 |
388 |
◊ |
P |
x,y,z |
1_555 |
16 |
6 |
16877 |
95.3 |
-1.4 |
0.646 |
0 |
0 |
0 |
0.022 |
79 |
|
[BNT]B:309 |
9 |
1 |
387 |
◊ |
C |
x,y,z |
1_555 |
16 |
6 |
16892 |
94.0 |
-1.4 |
0.661 |
0 |
0 |
0 |
0.022 |
| Average: |
94.6 |
-1.4 |
0.654 |
0 |
0 |
0 |
0.022 |
| 63 |
80 |
|
[BCR]R:1101 |
8 |
1 |
1011 |
◊ |
O |
x,y,z |
1_555 |
10 |
5 |
12881 |
89.2 |
0.3 |
0.613 |
0 |
0 |
0 |
0.000 |
| 64 |
81 |
|
[BCR]E:101 |
7 |
1 |
1011 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
12906 |
86.9 |
-0.0 |
0.660 |
0 |
0 |
0 |
0.000 |
| 65 |
82 |
|
[HEC]A:303 |
23 |
1 |
857 |
f |
[HEM]A:302 |
x,y,z |
1_555 |
5 |
1 |
837 |
76.3 |
-4.4 |
0.492 |
0 |
0 |
0 |
0.051 |
| 66 |
83 |
|
[BNT]B:309 |
5 |
1 |
387 |
◊ |
A |
x,y,z |
1_555 |
11 |
3 |
13638 |
75.8 |
-1.5 |
0.616 |
0 |
0 |
0 |
0.010 |
84 |
|
[BNT]O:1309 |
4 |
1 |
388 |
◊ |
N |
x,y,z |
1_555 |
10 |
3 |
13478 |
71.2 |
-1.6 |
0.543 |
0 |
0 |
0 |
0.010 |
| Average: |
73.5 |
-1.6 |
0.579 |
0 |
0 |
0 |
0.010 |
| 67 |
85 |
|
D |
7 |
5 |
11411 |
◊ |
P |
x,y,z |
1_555 |
10 |
4 |
16877 |
73.7 |
-1.1 |
0.397 |
0 |
0 |
0 |
0.004 |
| 68 |
86 |
|
[OPC]C:306 |
3 |
1 |
1250 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
11411 |
70.0 |
-1.7 |
0.382 |
0 |
0 |
0 |
0.014 |
| 69 |
87 |
|
[OPC]C:306 |
7 |
1 |
1250 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
12906 |
64.9 |
0.0 |
0.950 |
0 |
0 |
0 |
0.000 |
| 70 |
88 |
|
Q |
3 |
2 |
11464 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
16892 |
61.2 |
-1.3 |
0.192 |
0 |
0 |
0 |
0.005 |
| 71 |
89 |
|
[OPC]N:1305 |
3 |
1 |
1189 |
◊ |
Q |
x,y,z |
1_555 |
11 |
4 |
11464 |
60.0 |
-1.4 |
0.482 |
0 |
0 |
0 |
0.014 |
| 72 |
90 |
|
[OPC]O:1306 |
7 |
1 |
1037 |
f |
O |
x,y,z |
1_555 |
9 |
3 |
12881 |
59.3 |
-1.3 |
0.831 |
0 |
0 |
0 |
0.039 |
| 73 |
91 |
|
R |
8 |
3 |
3126 |
◊ |
C |
x-y,x,z+1/6 |
6_555 |
7 |
2 |
16892 |
58.1 |
-0.4 |
0.840 |
0 |
0 |
0 |
0.000 |
92 |
|
P |
7 |
2 |
16877 |
◊ |
E |
x-y,x-1,z+1/6 |
6_545 |
4 |
3 |
3130 |
27.4 |
-0.3 |
0.774 |
0 |
0 |
0 |
0.000 |
| Average: |
42.8 |
-0.3 |
0.807 |
0 |
0 |
0 |
0.000 |
| 74 |
93 |
|
[OPC]N:1305 |
10 |
1 |
1189 |
◊ |
[HEC]N:303 |
x,y,z |
1_555 |
5 |
1 |
812 |
54.0 |
-1.5 |
0.868 |
0 |
0 |
0 |
0.009 |
| 75 |
94 |
|
[OPC]C:306 |
5 |
1 |
1250 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
16892 |
48.8 |
-0.2 |
0.881 |
0 |
0 |
0 |
0.002 |
| 76 |
95 |
|
[OPC]B:305 |
6 |
1 |
961 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
11411 |
44.7 |
-1.3 |
0.508 |
0 |
0 |
0 |
0.011 |
| 77 |
96 |
|
[OPC]O:1306 |
6 |
1 |
1037 |
◊ |
P |
x,y,z |
1_555 |
2 |
2 |
16877 |
42.2 |
1.4 |
0.970 |
1 |
0 |
0 |
0.000 |
| 78 |
97 |
|
[HEM]N:301 |
3 |
1 |
818 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
13638 |
42.2 |
-1.4 |
0.596 |
0 |
0 |
0 |
0.017 |
98 |
|
[HEM]A:301 |
3 |
1 |
807 |
◊ |
N |
x,y,z |
1_555 |
8 |
2 |
13478 |
41.3 |
-1.3 |
0.604 |
0 |
0 |
0 |
0.017 |
| Average: |
41.8 |
-1.3 |
0.600 |
0 |
0 |
0 |
0.017 |
| 79 |
99 |
|
[HEM]N:301 |
4 |
1 |
818 |
◊ |
O |
x,y,z |
1_555 |
4 |
3 |
12881 |
37.0 |
-2.7 |
0.327 |
0 |
0 |
0 |
0.016 |
| 80 |
100 |
|
[HEM]A:301 |
3 |
1 |
807 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
12906 |
29.0 |
-0.5 |
0.764 |
0 |
0 |
0 |
0.003 |
| 81 |
101 |
|
S |
3 |
1 |
3568 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
12881 |
26.0 |
-0.8 |
0.437 |
0 |
0 |
0 |
0.019 |
| 82 |
102 |
|
[HEC]N:303 |
2 |
1 |
812 |
◊ |
T |
x,y,z |
1_555 |
5 |
1 |
2925 |
24.8 |
-0.4 |
0.681 |
0 |
0 |
0 |
0.002 |
| 83 |
103 |
|
[OPC]B:305 |
4 |
1 |
961 |
◊ |
[HEC]A:303 |
x,y,z |
1_555 |
1 |
1 |
857 |
24.5 |
-0.6 |
0.527 |
0 |
0 |
0 |
0.004 |
| 84 |
104 |
|
U |
9 |
4 |
2609 |
◊ |
Q |
x,y,z |
1_555 |
5 |
4 |
11464 |
24.4 |
-0.1 |
0.830 |
0 |
0 |
0 |
0.000 |
| 85 |
105 |
|
[OPC]O:1306 |
4 |
1 |
1037 |
◊ |
Q |
x,y,z |
1_555 |
6 |
1 |
11464 |
24.3 |
-0.8 |
0.669 |
0 |
0 |
0 |
0.008 |
| 86 |
106 |
|
T |
2 |
1 |
2925 |
◊ |
R |
x,y,z |
1_555 |
1 |
1 |
3126 |
18.6 |
-0.6 |
0.367 |
0 |
0 |
0 |
0.006 |
107 |
|
G |
2 |
1 |
2896 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
3130 |
17.3 |
-0.6 |
0.389 |
0 |
0 |
0 |
0.006 |
| Average: |
17.9 |
-0.6 |
0.378 |
0 |
0 |
0 |
0.006 |
| 87 |
108 |
|
[HEM]A:302 |
3 |
1 |
837 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
12906 |
18.3 |
-0.6 |
0.644 |
0 |
0 |
0 |
0.004 |
| 88 |
109 |
|
S |
2 |
1 |
3568 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
13478 |
17.2 |
-0.2 |
0.576 |
0 |
0 |
0 |
0.000 |
| 89 |
110 |
|
[HEM]N:302 |
2 |
1 |
841 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
12881 |
15.9 |
-0.5 |
0.613 |
0 |
0 |
0 |
0.003 |
| 90 |
111 |
|
[HEC]A:303 |
2 |
1 |
857 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
2896 |
15.4 |
-0.3 |
0.767 |
0 |
0 |
0 |
0.000 |
| 91 |
112 |
|
[OPC]O:1306 |
1 |
1 |
1037 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
13478 |
13.1 |
0.5 |
0.931 |
0 |
0 |
0 |
0.000 |
| 92 |
113 |
|
[BCR]R:1101 |
2 |
1 |
1011 |
f |
[HEC]N:303 |
x,y,z |
1_555 |
1 |
1 |
812 |
8.9 |
-0.3 |
0.550 |
0 |
0 |
0 |
0.003 |
| 93 |
114 |
|
[OPC]N:1305 |
3 |
1 |
1189 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
13638 |
7.6 |
-0.2 |
0.751 |
0 |
0 |
0 |
0.000 |
| 94 |
115 |
|
E |
2 |
1 |
3130 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16892 |
7.5 |
0.2 |
0.881 |
0 |
0 |
0 |
0.000 |
116 |
|
R |
2 |
1 |
3126 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
16877 |
5.2 |
0.1 |
0.864 |
0 |
0 |
0 |
0.000 |
| Average: |
6.4 |
0.2 |
0.872 |
0 |
0 |
0 |
0.000 |
| 95 |
117 |
|
[CLA]O:1201 |
3 |
1 |
1317 |
◊ |
[HEM]N:302 |
x,y,z |
1_555 |
2 |
1 |
841 |
6.6 |
-0.4 |
0.752 |
0 |
0 |
0 |
0.002 |
| 96 |
118 |
|
[CLA]B:201 |
2 |
1 |
1342 |
◊ |
[HEM]A:302 |
x,y,z |
1_555 |
2 |
1 |
837 |
5.4 |
-0.2 |
0.788 |
0 |
0 |
0 |
0.001 |
| 97 |
119 |
|
[BCR]E:101 |
1 |
1 |
1011 |
f |
[HEC]A:303 |
x,y,z |
1_555 |
1 |
1 |
857 |
3.2 |
-0.1 |
0.671 |
0 |
0 |
0 |
0.001 |
| 98 |
120 |
|
[OPC]B:305 |
1 |
1 |
961 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16892 |
2.3 |
-0.1 |
0.593 |
0 |
0 |
0 |
0.001 |
|