| ## |
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 |
|
I |
175 |
51 |
9923 |
◊ |
H |
x,y,z |
1_555 |
158 |
43 |
13743 |
1578.9 |
-14.9 |
0.224 |
26 |
17 |
0 |
0.778 |
2 |
|
W |
175 |
49 |
9906 |
◊ |
V |
x,y,z |
1_555 |
158 |
43 |
13738 |
1577.2 |
-15.0 |
0.219 |
26 |
17 |
0 |
0.778 |
| Average: |
1578.1 |
-15.0 |
0.222 |
26 |
17 |
0 |
0.778 |
| 2 |
3 |
|
C |
148 |
36 |
12877 |
◊ |
B |
x,y,z |
1_555 |
179 |
42 |
12788 |
1545.4 |
-10.4 |
0.246 |
20 |
3 |
0 |
0.368 |
4 |
|
Q |
146 |
33 |
12894 |
◊ |
P |
x,y,z |
1_555 |
177 |
42 |
12771 |
1505.6 |
-10.4 |
0.243 |
21 |
3 |
0 |
0.368 |
| Average: |
1525.5 |
-10.4 |
0.244 |
21 |
3 |
0 |
0.368 |
| 3 |
5 |
|
Z |
161 |
39 |
11925 |
◊ |
H |
x,y,z |
1_555 |
135 |
35 |
13743 |
1449.1 |
-6.7 |
0.457 |
17 |
4 |
0 |
0.560 |
6 |
|
L |
157 |
39 |
11922 |
◊ |
V |
x,y,z |
1_555 |
136 |
35 |
13738 |
1438.0 |
-6.4 |
0.462 |
19 |
4 |
0 |
0.560 |
| Average: |
1443.6 |
-6.6 |
0.459 |
18 |
4 |
0 |
0.560 |
| 4 |
7 |
|
U |
152 |
39 |
12816 |
◊ |
O |
x,y,z |
1_555 |
140 |
38 |
13361 |
1403.0 |
-17.2 |
0.082 |
13 |
1 |
0 |
0.221 |
8 |
|
G |
156 |
42 |
12805 |
◊ |
A |
x,y,z |
1_555 |
142 |
38 |
13361 |
1386.4 |
-17.2 |
0.088 |
13 |
2 |
0 |
0.221 |
| Average: |
1394.7 |
-17.2 |
0.085 |
13 |
2 |
0 |
0.221 |
| 5 |
9 |
|
G |
140 |
33 |
12805 |
◊ |
F |
x,y,z |
1_555 |
154 |
39 |
12407 |
1368.1 |
-13.3 |
0.148 |
17 |
3 |
0 |
0.750 |
10 |
|
U |
141 |
33 |
12816 |
◊ |
T |
x,y,z |
1_555 |
157 |
40 |
12416 |
1364.8 |
-13.6 |
0.145 |
17 |
4 |
0 |
0.750 |
| Average: |
1366.5 |
-13.5 |
0.146 |
17 |
4 |
0 |
0.750 |
| 6 |
11 |
|
P |
145 |
38 |
12771 |
◊ |
O |
x,y,z |
1_555 |
159 |
42 |
13361 |
1353.3 |
-16.3 |
0.109 |
15 |
1 |
0 |
0.363 |
12 |
|
B |
147 |
38 |
12788 |
◊ |
A |
x,y,z |
1_555 |
153 |
40 |
13361 |
1344.6 |
-16.2 |
0.112 |
14 |
1 |
0 |
0.363 |
| Average: |
1349.0 |
-16.3 |
0.110 |
15 |
1 |
0 |
0.363 |
| 7 |
13 |
|
T |
146 |
34 |
12416 |
◊ |
S |
x,y,z |
1_555 |
151 |
39 |
11778 |
1335.1 |
-13.2 |
0.130 |
18 |
4 |
0 |
0.429 |
14 |
|
F |
146 |
34 |
12407 |
◊ |
E |
x,y,z |
1_555 |
147 |
39 |
11787 |
1323.4 |
-13.1 |
0.133 |
17 |
4 |
0 |
0.429 |
| Average: |
1329.2 |
-13.2 |
0.131 |
18 |
4 |
0 |
0.429 |
| 8 |
15 |
|
b |
145 |
40 |
9552 |
◊ |
M |
x,y,z |
1_555 |
133 |
28 |
12596 |
1333.5 |
-9.4 |
0.285 |
23 |
3 |
0 |
0.584 |
16 |
|
N |
144 |
41 |
9549 |
◊ |
a |
x,y,z |
1_555 |
135 |
28 |
12589 |
1328.5 |
-9.0 |
0.303 |
23 |
3 |
0 |
0.584 |
| Average: |
1331.0 |
-9.2 |
0.294 |
23 |
3 |
0 |
0.584 |
| 9 |
17 |
|
D |
127 |
34 |
12229 |
◊ |
C |
x,y,z |
1_555 |
140 |
37 |
12877 |
1277.9 |
-11.9 |
0.131 |
17 |
2 |
0 |
0.564 |
18 |
|
R |
124 |
34 |
12220 |
◊ |
Q |
x,y,z |
1_555 |
137 |
36 |
12894 |
1266.6 |
-11.8 |
0.125 |
16 |
2 |
0 |
0.564 |
| Average: |
1272.2 |
-11.9 |
0.128 |
17 |
2 |
0 |
0.564 |
| 10 |
19 |
|
S |
110 |
30 |
11778 |
◊ |
R |
x,y,z |
1_555 |
115 |
32 |
12220 |
1029.7 |
-9.4 |
0.173 |
11 |
4 |
0 |
1.000 |
20 |
|
E |
108 |
30 |
11787 |
◊ |
D |
x,y,z |
1_555 |
114 |
32 |
12229 |
1009.7 |
-9.6 |
0.165 |
12 |
4 |
0 |
1.000 |
| Average: |
1019.7 |
-9.5 |
0.169 |
12 |
4 |
0 |
1.000 |
| 11 |
21 |
|
K |
106 |
28 |
10351 |
◊ |
W |
x,y,z |
1_555 |
102 |
25 |
9906 |
977.6 |
-2.9 |
0.578 |
19 |
4 |
0 |
0.488 |
22 |
|
Y |
102 |
27 |
10343 |
◊ |
I |
x,y,z |
1_555 |
99 |
25 |
9923 |
956.3 |
-3.0 |
0.579 |
19 |
4 |
0 |
0.488 |
| Average: |
966.9 |
-2.9 |
0.579 |
19 |
4 |
0 |
0.488 |
| 12 |
23 |
|
a |
93 |
27 |
12589 |
◊ |
Z |
x,y,z |
1_555 |
98 |
29 |
11925 |
933.6 |
-0.8 |
0.630 |
14 |
9 |
0 |
0.079 |
24 |
|
M |
96 |
28 |
12596 |
◊ |
L |
x,y,z |
1_555 |
96 |
29 |
11922 |
930.3 |
0.6 |
0.680 |
14 |
9 |
0 |
0.079 |
| Average: |
931.9 |
-0.1 |
0.655 |
14 |
9 |
0 |
0.079 |
| 13 |
25 |
|
a |
85 |
24 |
12589 |
◊ |
H |
x,y,z |
1_555 |
98 |
26 |
13743 |
901.4 |
-11.2 |
0.151 |
5 |
1 |
0 |
0.667 |
26 |
|
M |
87 |
24 |
12596 |
◊ |
V |
x,y,z |
1_555 |
95 |
26 |
13738 |
891.9 |
-11.1 |
0.157 |
5 |
1 |
0 |
0.667 |
| Average: |
896.7 |
-11.1 |
0.154 |
5 |
1 |
0 |
0.667 |
| 14 |
27 |
|
K |
90 |
20 |
10351 |
◊ |
X |
x,y,z |
1_555 |
92 |
19 |
10219 |
779.0 |
-3.8 |
0.397 |
5 |
10 |
0 |
0.095 |
28 |
|
Y |
91 |
20 |
10343 |
◊ |
J |
x,y,z |
1_555 |
88 |
19 |
10204 |
762.5 |
-3.8 |
0.394 |
6 |
10 |
0 |
0.095 |
| Average: |
770.7 |
-3.8 |
0.395 |
6 |
10 |
0 |
0.095 |
| 15 |
29 |
|
X |
72 |
19 |
10219 |
◊ |
J |
x,y,z |
1_555 |
70 |
19 |
10204 |
699.0 |
-3.3 |
0.381 |
16 |
1 |
0 |
0.065 |
| 16 |
30 |
|
L |
80 |
20 |
11922 |
◊ |
W |
x,y,z |
1_555 |
86 |
21 |
9906 |
673.7 |
-4.2 |
0.364 |
7 |
6 |
0 |
0.128 |
31 |
|
Z |
83 |
21 |
11925 |
◊ |
I |
x,y,z |
1_555 |
88 |
21 |
9923 |
670.1 |
-4.2 |
0.372 |
7 |
6 |
0 |
0.128 |
| Average: |
671.9 |
-4.2 |
0.368 |
7 |
6 |
0 |
0.128 |
| 17 |
32 |
|
H |
61 |
17 |
13743 |
◊ |
A |
x,y,z |
1_555 |
73 |
20 |
13361 |
651.7 |
-3.5 |
0.499 |
10 |
3 |
0 |
0.036 |
33 |
|
V |
59 |
17 |
13738 |
◊ |
O |
x,y,z |
1_555 |
74 |
20 |
13361 |
642.8 |
-3.4 |
0.500 |
10 |
2 |
0 |
0.036 |
| Average: |
647.2 |
-3.5 |
0.499 |
10 |
3 |
0 |
0.036 |
| 18 |
34 |
|
K |
72 |
23 |
10351 |
◊ |
J |
x,y,z |
1_555 |
63 |
18 |
10204 |
643.9 |
-1.3 |
0.563 |
6 |
4 |
0 |
0.052 |
35 |
|
Y |
71 |
23 |
10343 |
◊ |
X |
x,y,z |
1_555 |
60 |
18 |
10219 |
635.2 |
-0.7 |
0.598 |
6 |
4 |
0 |
0.052 |
| Average: |
639.6 |
-1.0 |
0.581 |
6 |
4 |
0 |
0.052 |
| 19 |
36 |
|
V |
63 |
15 |
13738 |
◊ |
U |
x,y,z |
1_555 |
70 |
18 |
12816 |
634.6 |
-0.3 |
0.616 |
11 |
13 |
0 |
0.025 |
37 |
|
H |
62 |
15 |
13743 |
◊ |
G |
x,y,z |
1_555 |
69 |
18 |
12805 |
633.3 |
-0.2 |
0.622 |
10 |
13 |
0 |
0.025 |
| Average: |
634.0 |
-0.2 |
0.619 |
11 |
13 |
0 |
0.025 |
| 20 |
38 |
|
Z |
74 |
21 |
11925 |
◊ |
Y |
x,y,z |
1_555 |
66 |
20 |
10343 |
633.2 |
-3.1 |
0.316 |
13 |
5 |
0 |
0.117 |
39 |
|
L |
71 |
21 |
11922 |
◊ |
K |
x,y,z |
1_555 |
65 |
19 |
10351 |
632.6 |
-3.0 |
0.311 |
13 |
5 |
0 |
0.117 |
| Average: |
632.9 |
-3.1 |
0.313 |
13 |
5 |
0 |
0.117 |
| 21 |
40 |
|
N |
65 |
19 |
9549 |
◊ |
M |
x,y,z |
1_555 |
66 |
20 |
12596 |
628.2 |
-0.9 |
0.586 |
9 |
4 |
0 |
0.026 |
41 |
|
b |
64 |
19 |
9552 |
◊ |
a |
x,y,z |
1_555 |
65 |
20 |
12589 |
624.5 |
-0.9 |
0.582 |
9 |
4 |
0 |
0.026 |
| Average: |
626.4 |
-0.9 |
0.584 |
9 |
4 |
0 |
0.026 |
| 22 |
42 |
|
N |
70 |
16 |
9549 |
◊ |
b |
x,y,z |
1_555 |
71 |
16 |
9552 |
628.1 |
-4.3 |
0.343 |
10 |
4 |
0 |
0.022 |
| 23 |
43 |
|
M |
65 |
17 |
12596 |
◊ |
E |
x,y,z |
1_555 |
56 |
14 |
11787 |
580.3 |
-2.6 |
0.442 |
6 |
3 |
0 |
0.021 |
44 |
|
a |
65 |
18 |
12589 |
◊ |
S |
x,y,z |
1_555 |
51 |
13 |
11778 |
565.3 |
-2.5 |
0.453 |
6 |
3 |
0 |
0.021 |
| Average: |
572.8 |
-2.6 |
0.448 |
6 |
3 |
0 |
0.021 |
| 24 |
45 |
|
J |
58 |
21 |
10204 |
◊ |
I |
x,y,z |
1_555 |
61 |
23 |
9923 |
560.9 |
-4.0 |
0.306 |
11 |
5 |
0 |
0.115 |
46 |
|
X |
57 |
21 |
10219 |
◊ |
W |
x,y,z |
1_555 |
62 |
23 |
9906 |
560.5 |
-3.9 |
0.316 |
10 |
5 |
0 |
0.115 |
| Average: |
560.7 |
-3.9 |
0.311 |
11 |
5 |
0 |
0.115 |
| 25 |
47 |
|
X |
60 |
15 |
10219 |
◊ |
P |
x,y,z |
1_555 |
56 |
14 |
12771 |
549.2 |
-0.1 |
0.594 |
11 |
4 |
0 |
0.020 |
48 |
|
J |
57 |
15 |
10204 |
◊ |
B |
x,y,z |
1_555 |
54 |
13 |
12788 |
538.8 |
-0.2 |
0.595 |
11 |
4 |
0 |
0.020 |
| Average: |
544.0 |
-0.2 |
0.595 |
11 |
4 |
0 |
0.020 |
| 26 |
49 |
|
L |
55 |
15 |
11922 |
◊ |
D |
x,y,z |
1_555 |
53 |
13 |
12229 |
528.6 |
2.0 |
0.772 |
9 |
4 |
0 |
0.009 |
50 |
|
Z |
54 |
15 |
11925 |
◊ |
R |
x,y,z |
1_555 |
54 |
13 |
12220 |
526.2 |
1.9 |
0.767 |
10 |
4 |
0 |
0.009 |
| Average: |
527.4 |
1.9 |
0.770 |
10 |
4 |
0 |
0.009 |
| 27 |
51 |
|
I |
60 |
16 |
9923 |
◊ |
A |
x,y,z |
1_555 |
46 |
13 |
13361 |
521.4 |
-3.0 |
0.476 |
7 |
2 |
0 |
0.028 |
52 |
|
W |
60 |
16 |
9906 |
◊ |
O |
x,y,z |
1_555 |
46 |
13 |
13361 |
521.2 |
-3.0 |
0.477 |
7 |
2 |
0 |
0.028 |
| Average: |
521.3 |
-3.0 |
0.476 |
7 |
2 |
0 |
0.028 |
| 28 |
53 |
|
I |
47 |
11 |
9923 |
◊ |
B |
x,y,z |
1_555 |
53 |
13 |
12788 |
476.9 |
-1.9 |
0.431 |
5 |
1 |
0 |
0.016 |
54 |
|
W |
48 |
11 |
9906 |
◊ |
P |
x,y,z |
1_555 |
56 |
13 |
12771 |
472.2 |
-1.9 |
0.445 |
5 |
1 |
0 |
0.016 |
| Average: |
474.5 |
-1.9 |
0.438 |
5 |
1 |
0 |
0.016 |
| 29 |
55 |
|
N |
58 |
16 |
9549 |
◊ |
F |
x,y,z |
1_555 |
46 |
12 |
12407 |
475.6 |
-1.9 |
0.490 |
6 |
1 |
0 |
0.015 |
56 |
|
b |
56 |
16 |
9552 |
◊ |
T |
x,y,z |
1_555 |
47 |
12 |
12416 |
472.4 |
-1.9 |
0.493 |
5 |
1 |
0 |
0.015 |
| Average: |
474.0 |
-1.9 |
0.492 |
6 |
1 |
0 |
0.015 |
| 30 |
57 |
|
b |
50 |
16 |
9552 |
◊ |
V |
x,y,z |
1_555 |
55 |
20 |
13738 |
466.3 |
-0.8 |
0.645 |
9 |
5 |
0 |
0.064 |
58 |
|
N |
51 |
17 |
9549 |
◊ |
H |
x,y,z |
1_555 |
54 |
20 |
13743 |
464.5 |
-0.9 |
0.642 |
9 |
5 |
0 |
0.064 |
| Average: |
465.4 |
-0.9 |
0.643 |
9 |
5 |
0 |
0.064 |
| 31 |
59 |
|
a |
50 |
12 |
12589 |
◊ |
T |
x,y,z |
1_555 |
61 |
17 |
12416 |
466.1 |
-0.1 |
0.668 |
8 |
6 |
0 |
0.014 |
60 |
|
M |
51 |
12 |
12596 |
◊ |
F |
x,y,z |
1_555 |
60 |
17 |
12407 |
454.2 |
0.1 |
0.681 |
7 |
7 |
0 |
0.014 |
| Average: |
460.2 |
0.0 |
0.675 |
8 |
7 |
0 |
0.014 |
| 32 |
61 |
|
N |
53 |
13 |
9549 |
◊ |
G |
x,y,z |
1_555 |
49 |
13 |
12805 |
456.9 |
-1.5 |
0.518 |
3 |
1 |
0 |
0.011 |
62 |
|
b |
51 |
13 |
9552 |
◊ |
U |
x,y,z |
1_555 |
48 |
13 |
12816 |
447.7 |
-1.5 |
0.519 |
3 |
1 |
0 |
0.011 |
| Average: |
452.3 |
-1.5 |
0.518 |
3 |
1 |
0 |
0.011 |
| 33 |
63 |
|
Y |
41 |
10 |
10343 |
◊ |
R |
x,y,z |
1_555 |
46 |
13 |
12220 |
423.5 |
-2.7 |
0.412 |
3 |
8 |
0 |
0.017 |
64 |
|
K |
41 |
9 |
10351 |
◊ |
D |
x,y,z |
1_555 |
44 |
12 |
12229 |
423.5 |
-2.9 |
0.396 |
3 |
9 |
0 |
0.017 |
| Average: |
423.5 |
-2.8 |
0.404 |
3 |
9 |
0 |
0.017 |
| 34 |
65 |
|
P |
44 |
15 |
12771 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
51 |
14 |
12229 |
410.8 |
-2.3 |
0.438 |
4 |
0 |
0 |
0.000 |
| 35 |
66 |
|
J |
42 |
10 |
10204 |
◊ |
C |
x,y,z |
1_555 |
45 |
11 |
12877 |
404.2 |
-2.6 |
0.289 |
5 |
4 |
0 |
0.017 |
67 |
|
X |
40 |
10 |
10219 |
◊ |
Q |
x,y,z |
1_555 |
44 |
11 |
12894 |
393.3 |
-2.7 |
0.273 |
5 |
4 |
0 |
0.017 |
| Average: |
398.8 |
-2.7 |
0.281 |
5 |
4 |
0 |
0.017 |
| 36 |
68 |
|
Z |
33 |
8 |
11925 |
◊ |
S |
x,y,z |
1_555 |
45 |
12 |
11778 |
366.3 |
0.1 |
0.551 |
4 |
2 |
0 |
0.007 |
69 |
|
L |
33 |
7 |
11922 |
◊ |
E |
x,y,z |
1_555 |
44 |
12 |
11787 |
357.9 |
-0.0 |
0.539 |
4 |
2 |
0 |
0.007 |
| Average: |
362.1 |
0.0 |
0.545 |
4 |
2 |
0 |
0.007 |
| 37 |
70 |
|
[BO2]V:301 |
27 |
1 |
618 |
cf |
V |
x,y,z |
1_555 |
51 |
20 |
13738 |
357.2 |
0.6 |
0.579 |
7 |
0 |
0 |
0.117 |
71 |
|
[BO2]H:301 |
27 |
1 |
616 |
cf |
H |
x,y,z |
1_555 |
50 |
20 |
13743 |
356.9 |
0.7 |
0.580 |
7 |
0 |
0 |
0.117 |
| Average: |
357.1 |
0.7 |
0.580 |
7 |
0 |
0 |
0.117 |
| 38 |
72 |
|
[BO2]b:201 |
26 |
1 |
593 |
cf |
b |
x,y,z |
1_555 |
49 |
19 |
9552 |
342.9 |
0.2 |
0.446 |
8 |
0 |
0 |
0.098 |
73 |
|
[BO2]N:201 |
26 |
1 |
593 |
cf |
N |
x,y,z |
1_555 |
49 |
19 |
9549 |
342.1 |
0.2 |
0.437 |
8 |
0 |
0 |
0.098 |
| Average: |
342.5 |
0.2 |
0.442 |
8 |
0 |
0 |
0.098 |
| 39 |
74 |
|
[BO2]K:301 |
25 |
1 |
586 |
cf |
K |
x,y,z |
1_555 |
45 |
20 |
10351 |
342.1 |
0.2 |
0.425 |
7 |
0 |
0 |
0.119 |
75 |
|
[BO2]Y:301 |
25 |
1 |
585 |
cf |
Y |
x,y,z |
1_555 |
45 |
19 |
10343 |
340.3 |
0.2 |
0.412 |
7 |
0 |
0 |
0.119 |
| Average: |
341.2 |
0.2 |
0.418 |
7 |
0 |
0 |
0.119 |
| 40 |
76 |
|
K |
34 |
13 |
10351 |
◊ |
C |
x,y,z |
1_555 |
39 |
11 |
12877 |
333.6 |
2.1 |
0.794 |
5 |
8 |
0 |
0.005 |
77 |
|
Y |
34 |
13 |
10343 |
◊ |
Q |
x,y,z |
1_555 |
39 |
11 |
12894 |
321.5 |
2.1 |
0.792 |
6 |
9 |
0 |
0.005 |
| Average: |
327.6 |
2.1 |
0.793 |
6 |
9 |
0 |
0.005 |
| 41 |
78 |
|
V |
25 |
4 |
13738 |
◊ |
P |
x,y,z |
1_555 |
39 |
11 |
12771 |
277.8 |
-3.4 |
0.317 |
0 |
0 |
0 |
0.012 |
79 |
|
H |
23 |
4 |
13743 |
◊ |
B |
x,y,z |
1_555 |
37 |
10 |
12788 |
274.2 |
-3.2 |
0.313 |
0 |
0 |
0 |
0.012 |
| Average: |
276.0 |
-3.3 |
0.315 |
0 |
0 |
0 |
0.012 |
| 42 |
80 |
|
U |
38 |
12 |
12816 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
31 |
15 |
12805 |
277.3 |
1.6 |
0.743 |
2 |
0 |
0 |
0.000 |
| 43 |
81 |
|
U |
35 |
11 |
12816 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
36 |
13 |
13361 |
264.8 |
1.8 |
0.788 |
2 |
1 |
0 |
0.000 |
| 44 |
82 |
|
T |
32 |
10 |
12416 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
31 |
12 |
12407 |
235.5 |
1.3 |
0.772 |
1 |
2 |
0 |
0.000 |
| 45 |
83 |
|
R |
34 |
10 |
12220 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
17 |
6 |
12788 |
220.5 |
-2.5 |
0.136 |
2 |
0 |
0 |
0.000 |
| 46 |
84 |
|
F |
14 |
4 |
12407 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
13361 |
144.3 |
-1.6 |
0.408 |
2 |
0 |
0 |
0.024 |
85 |
|
T |
14 |
4 |
12416 |
◊ |
O |
x,y,z |
1_555 |
16 |
4 |
13361 |
141.6 |
-1.6 |
0.406 |
2 |
0 |
0 |
0.024 |
| Average: |
143.0 |
-1.6 |
0.407 |
2 |
0 |
0 |
0.024 |
| 47 |
86 |
|
F |
15 |
5 |
12407 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
12788 |
129.6 |
-0.1 |
0.613 |
1 |
0 |
0 |
0.005 |
87 |
|
T |
16 |
5 |
12416 |
◊ |
P |
x,y,z |
1_555 |
15 |
4 |
12771 |
128.8 |
-0.1 |
0.616 |
1 |
0 |
0 |
0.005 |
| Average: |
129.2 |
-0.1 |
0.614 |
1 |
0 |
0 |
0.005 |
| 48 |
88 |
|
E |
18 |
6 |
11787 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
12788 |
128.5 |
0.8 |
0.660 |
2 |
1 |
0 |
0.008 |
89 |
|
S |
14 |
6 |
11778 |
◊ |
P |
x,y,z |
1_555 |
11 |
4 |
12771 |
123.0 |
0.6 |
0.646 |
2 |
1 |
0 |
0.008 |
| Average: |
125.7 |
0.7 |
0.653 |
2 |
1 |
0 |
0.008 |
| 49 |
90 |
|
U |
15 |
3 |
12816 |
◊ |
P |
x,y,z |
1_555 |
14 |
2 |
12771 |
127.1 |
-2.7 |
0.147 |
0 |
0 |
0 |
0.026 |
91 |
|
G |
15 |
3 |
12805 |
◊ |
B |
x,y,z |
1_555 |
13 |
2 |
12788 |
124.3 |
-2.7 |
0.147 |
0 |
0 |
0 |
0.026 |
| Average: |
125.7 |
-2.7 |
0.147 |
0 |
0 |
0 |
0.026 |
| 50 |
92 |
|
R |
15 |
4 |
12220 |
◊ |
P |
x,y,z |
1_555 |
14 |
3 |
12771 |
124.9 |
0.7 |
0.705 |
1 |
2 |
0 |
0.001 |
93 |
|
D |
15 |
4 |
12229 |
◊ |
B |
x,y,z |
1_555 |
13 |
3 |
12788 |
121.0 |
0.6 |
0.696 |
0 |
2 |
0 |
0.001 |
| Average: |
122.9 |
0.6 |
0.701 |
1 |
2 |
0 |
0.001 |
| 51 |
94 |
|
T |
14 |
5 |
12416 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
12805 |
105.9 |
-0.1 |
0.531 |
2 |
0 |
0 |
0.000 |
| 52 |
95 |
|
Y |
14 |
3 |
10343 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
13743 |
97.1 |
-1.6 |
0.290 |
0 |
0 |
0 |
0.010 |
96 |
|
K |
11 |
3 |
10351 |
◊ |
V |
x,y,z |
1_555 |
6 |
2 |
13738 |
93.2 |
-1.5 |
0.269 |
0 |
0 |
0 |
0.010 |
| Average: |
95.1 |
-1.5 |
0.280 |
0 |
0 |
0 |
0.010 |
| 53 |
97 |
|
Q |
15 |
4 |
12894 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
13361 |
86.8 |
-1.1 |
0.405 |
0 |
0 |
0 |
0.017 |
98 |
|
C |
14 |
4 |
12877 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
13361 |
80.6 |
-1.0 |
0.408 |
0 |
0 |
0 |
0.017 |
| Average: |
83.7 |
-1.1 |
0.407 |
0 |
0 |
0 |
0.017 |
| 54 |
99 |
|
T |
8 |
3 |
12416 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
11787 |
78.7 |
-0.2 |
0.520 |
2 |
0 |
0 |
0.000 |
| 55 |
100 |
|
a |
7 |
3 |
12589 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
12805 |
72.8 |
1.1 |
0.722 |
0 |
0 |
0 |
0.000 |
101 |
|
M |
7 |
3 |
12596 |
◊ |
U |
x,y,z |
1_555 |
7 |
4 |
12816 |
67.9 |
0.9 |
0.675 |
0 |
0 |
0 |
0.000 |
| Average: |
70.4 |
1.0 |
0.698 |
0 |
0 |
0 |
0.000 |
| 56 |
102 |
|
[BO2]V:301 |
8 |
1 |
618 |
◊ |
W |
x,y,z |
1_555 |
9 |
3 |
9906 |
69.6 |
0.5 |
0.312 |
0 |
0 |
0 |
0.000 |
103 |
|
[BO2]H:301 |
8 |
1 |
616 |
◊ |
I |
x,y,z |
1_555 |
9 |
3 |
9923 |
68.3 |
0.6 |
0.321 |
0 |
0 |
0 |
0.000 |
| Average: |
68.9 |
0.6 |
0.316 |
0 |
0 |
0 |
0.000 |
| 57 |
104 |
|
E |
6 |
2 |
11787 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
13361 |
61.6 |
-0.1 |
0.464 |
1 |
0 |
0 |
0.006 |
105 |
|
S |
5 |
2 |
11778 |
◊ |
O |
x,y,z |
1_555 |
6 |
1 |
13361 |
59.9 |
-0.2 |
0.426 |
1 |
0 |
0 |
0.006 |
| Average: |
60.8 |
-0.1 |
0.445 |
1 |
0 |
0 |
0.006 |
| 58 |
106 |
|
U |
5 |
2 |
12816 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
12407 |
61.5 |
0.6 |
0.740 |
0 |
0 |
0 |
0.000 |
| 59 |
107 |
|
[BO2]b:201 |
3 |
1 |
593 |
◊ |
V |
x,y,z |
1_555 |
6 |
3 |
13738 |
57.0 |
1.9 |
0.745 |
0 |
0 |
0 |
0.000 |
108 |
|
[BO2]N:201 |
3 |
1 |
593 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
13743 |
56.0 |
1.8 |
0.737 |
0 |
0 |
0 |
0.000 |
| Average: |
56.5 |
1.9 |
0.741 |
0 |
0 |
0 |
0.000 |
| 60 |
109 |
|
[CL]G:302 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
6 |
2 |
12805 |
56.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.250 |
110 |
|
[CL]U:301 |
1 |
1 |
125 |
f |
U |
x,y,z |
1_555 |
6 |
2 |
12816 |
56.4 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.250 |
| Average: |
56.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.250 |
| 61 |
111 |
|
[MG]J:201 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
10204 |
55.4 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.100 |
| 62 |
112 |
|
[CL]N:203 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
9 |
6 |
9549 |
54.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.211 |
113 |
|
[CL]b:202 |
1 |
1 |
125 |
f |
b |
x,y,z |
1_555 |
9 |
7 |
9552 |
53.3 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.211 |
| Average: |
53.7 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.211 |
| 63 |
114 |
|
[MG]I:301 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
16 |
8 |
9923 |
51.9 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.216 |
| 64 |
115 |
|
[MG]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
7 |
6 |
12805 |
51.4 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.250 |
| 65 |
116 |
|
[MG]Z:301 |
1 |
1 |
98 |
f |
Z |
x,y,z |
1_555 |
10 |
6 |
11925 |
50.2 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.264 |
| 66 |
117 |
|
[BO2]Y:301 |
3 |
1 |
585 |
◊ |
Z |
x,y,z |
1_555 |
5 |
3 |
11925 |
49.3 |
1.2 |
0.715 |
0 |
0 |
0 |
0.000 |
118 |
|
[BO2]K:301 |
3 |
1 |
586 |
◊ |
L |
x,y,z |
1_555 |
5 |
3 |
11922 |
49.2 |
1.2 |
0.723 |
0 |
0 |
0 |
0.000 |
| Average: |
49.2 |
1.2 |
0.719 |
0 |
0 |
0 |
0.000 |
| 67 |
119 |
|
[MG]N:202 |
1 |
1 |
98 |
f |
N |
x,y,z |
1_555 |
10 |
7 |
9549 |
48.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.164 |
| 68 |
120 |
|
[MG]K:302 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
10351 |
41.9 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.263 |
121 |
|
[MG]Y:302 |
1 |
1 |
98 |
f |
Y |
x,y,z |
1_555 |
6 |
5 |
10343 |
41.6 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.263 |
| Average: |
41.7 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.263 |
| 69 |
122 |
|
[MG]V:302 |
1 |
1 |
98 |
f |
V |
x,y,z |
1_555 |
9 |
6 |
13738 |
39.9 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.285 |
| 70 |
123 |
|
[MG]H:302 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
6 |
3 |
13743 |
39.3 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.215 |
| 71 |
124 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13743 |
34.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.013 |
125 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13738 |
32.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.013 |
| Average: |
33.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.013 |
| 72 |
126 |
|
[MG]H:302 |
1 |
1 |
98 |
◊ |
N |
x,y,z |
1_555 |
4 |
2 |
9549 |
34.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.035 |
| 73 |
127 |
|
[MG]V:302 |
1 |
1 |
98 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
11922 |
31.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.119 |
| 74 |
128 |
|
[MG]K:302 |
1 |
1 |
98 |
◊ |
W |
x,y,z |
1_555 |
5 |
2 |
9906 |
29.2 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.129 |
129 |
|
[MG]Y:302 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
9923 |
28.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.129 |
| Average: |
28.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.129 |
| 75 |
130 |
|
R |
4 |
1 |
12220 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
13361 |
27.0 |
0.4 |
0.732 |
1 |
0 |
0 |
0.002 |
131 |
|
D |
3 |
1 |
12229 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13361 |
23.4 |
0.3 |
0.746 |
1 |
0 |
0 |
0.002 |
| Average: |
25.2 |
0.4 |
0.739 |
1 |
0 |
0 |
0.002 |
| 76 |
132 |
|
[MG]J:201 |
1 |
1 |
98 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
9923 |
26.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.019 |
| 77 |
133 |
|
[BO2]N:201 |
2 |
1 |
593 |
f |
[CL]N:203 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.053 |
134 |
|
[BO2]b:201 |
2 |
1 |
593 |
f |
[CL]b:202 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.5 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.053 |
| Average: |
22.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.053 |
| 78 |
135 |
|
[MG]N:202 |
1 |
1 |
98 |
◊ |
a |
x,y,z |
1_555 |
2 |
2 |
12589 |
22.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.061 |
| 79 |
136 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
V |
x,y,z |
1_555 |
3 |
3 |
13738 |
20.7 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.019 |
137 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
3 |
13743 |
18.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.019 |
| Average: |
19.6 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.019 |
| 80 |
138 |
|
[MG]I:301 |
1 |
1 |
98 |
◊ |
Y |
x,y,z |
1_555 |
4 |
2 |
10343 |
20.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.064 |
| 81 |
139 |
|
[CL]b:202 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
12596 |
16.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.054 |
140 |
|
[CL]N:203 |
1 |
1 |
125 |
◊ |
a |
x,y,z |
1_555 |
3 |
1 |
12589 |
15.8 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.054 |
| Average: |
16.3 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.054 |
| 82 |
141 |
|
[MG]Z:301 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
13743 |
14.6 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.037 |
| 83 |
142 |
|
[CL]U:301 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
4 |
2 |
13361 |
10.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.009 |
143 |
|
[CL]G:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13361 |
8.8 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.009 |
| Average: |
9.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.009 |
| 84 |
144 |
|
S |
2 |
1 |
11778 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12877 |
5.8 |
0.1 |
0.715 |
0 |
0 |
0 |
0.000 |
|