## |
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 |
|
n |
237 |
68 |
13216 |
◊ |
k |
x,y,z |
1_555 |
232 |
64 |
13079 |
2321.5 |
-24.9 |
0.321 |
29 |
16 |
0 |
0.824 |
2 |
|
S |
242 |
69 |
13074 |
◊ |
P |
x,y,z |
1_555 |
232 |
64 |
13102 |
2312.5 |
-25.2 |
0.377 |
26 |
15 |
0 |
0.824 |
3 |
|
P |
246 |
68 |
13102 |
◊ |
M |
x,y,z |
1_555 |
228 |
64 |
13066 |
2301.5 |
-25.3 |
0.361 |
26 |
15 |
0 |
0.824 |
4 |
|
e |
241 |
66 |
13068 |
◊ |
b |
x,y,z |
1_555 |
231 |
65 |
12967 |
2299.2 |
-24.5 |
0.382 |
26 |
16 |
0 |
0.824 |
5 |
|
M |
236 |
68 |
13066 |
◊ |
J |
x,y,z |
1_555 |
226 |
65 |
13071 |
2283.9 |
-26.3 |
0.325 |
24 |
14 |
0 |
0.824 |
6 |
|
V |
232 |
66 |
13076 |
◊ |
S |
x,y,z |
1_555 |
228 |
63 |
13074 |
2282.1 |
-25.1 |
0.355 |
25 |
15 |
0 |
0.824 |
7 |
|
Y |
233 |
67 |
12942 |
◊ |
V |
x,y,z |
1_555 |
228 |
63 |
13076 |
2277.3 |
-25.0 |
0.357 |
26 |
17 |
0 |
0.824 |
8 |
|
J |
237 |
66 |
13071 |
◊ |
G |
x,y,z |
1_555 |
232 |
64 |
12849 |
2276.5 |
-23.5 |
0.409 |
28 |
14 |
0 |
0.824 |
9 |
|
Y |
225 |
63 |
12942 |
◊ |
b |
x,y,z |
1_555 |
236 |
67 |
12967 |
2273.2 |
-25.0 |
0.348 |
27 |
16 |
0 |
0.824 |
10 |
|
k |
234 |
68 |
13079 |
◊ |
h |
x,y,z |
1_555 |
227 |
63 |
12851 |
2269.7 |
-25.2 |
0.379 |
26 |
15 |
0 |
0.824 |
11 |
|
G |
233 |
66 |
12849 |
◊ |
D |
x,y,z |
1_555 |
226 |
63 |
12989 |
2262.0 |
-25.1 |
0.321 |
27 |
15 |
0 |
0.824 |
12 |
|
h |
238 |
67 |
12851 |
◊ |
e |
x,y,z |
1_555 |
232 |
64 |
13068 |
2252.2 |
-26.0 |
0.351 |
26 |
14 |
0 |
0.824 |
13 |
|
D |
237 |
67 |
12989 |
◊ |
A |
x,y,z |
1_555 |
223 |
63 |
12926 |
2250.7 |
-24.7 |
0.345 |
25 |
14 |
0 |
0.824 |
14 |
|
n |
222 |
62 |
13216 |
◊ |
A |
x,y,z |
1_555 |
227 |
64 |
12926 |
2206.4 |
-24.2 |
0.321 |
27 |
15 |
0 |
0.824 |
Average: |
2276.3 |
-25.0 |
0.354 |
26 |
15 |
0 |
0.824 |
2 |
15 |
|
H |
137 |
38 |
8440 |
◊ |
G |
x,y,z |
1_555 |
140 |
37 |
12849 |
1303.4 |
-6.7 |
0.611 |
20 |
8 |
0 |
1.000 |
16 |
|
Z |
138 |
38 |
8439 |
◊ |
Y |
x,y,z |
1_555 |
140 |
38 |
12942 |
1299.3 |
-6.8 |
0.624 |
19 |
8 |
0 |
1.000 |
17 |
|
K |
141 |
39 |
8448 |
◊ |
J |
x,y,z |
1_555 |
145 |
39 |
13071 |
1299.2 |
-6.4 |
0.654 |
18 |
7 |
0 |
1.000 |
18 |
|
o |
137 |
38 |
8474 |
◊ |
n |
x,y,z |
1_555 |
147 |
39 |
13216 |
1296.5 |
-6.5 |
0.613 |
19 |
7 |
0 |
1.000 |
19 |
|
N |
139 |
39 |
8444 |
◊ |
M |
x,y,z |
1_555 |
143 |
38 |
13066 |
1296.4 |
-6.6 |
0.636 |
19 |
7 |
0 |
1.000 |
20 |
|
B |
138 |
39 |
8427 |
◊ |
A |
x,y,z |
1_555 |
143 |
38 |
12926 |
1296.3 |
-6.6 |
0.631 |
19 |
8 |
0 |
1.000 |
21 |
|
Q |
140 |
38 |
8440 |
◊ |
P |
x,y,z |
1_555 |
145 |
38 |
13102 |
1295.7 |
-6.5 |
0.647 |
19 |
8 |
0 |
1.000 |
22 |
|
W |
141 |
39 |
8436 |
◊ |
V |
x,y,z |
1_555 |
145 |
38 |
13076 |
1294.9 |
-6.6 |
0.638 |
20 |
7 |
0 |
1.000 |
23 |
|
E |
144 |
39 |
8445 |
◊ |
D |
x,y,z |
1_555 |
142 |
38 |
12989 |
1294.2 |
-6.7 |
0.632 |
19 |
8 |
0 |
1.000 |
24 |
|
c |
140 |
38 |
8432 |
◊ |
b |
x,y,z |
1_555 |
143 |
38 |
12967 |
1292.9 |
-6.7 |
0.627 |
19 |
8 |
0 |
1.000 |
25 |
|
f |
137 |
39 |
8445 |
◊ |
e |
x,y,z |
1_555 |
142 |
38 |
13068 |
1292.2 |
-6.5 |
0.629 |
19 |
8 |
0 |
1.000 |
26 |
|
l |
142 |
39 |
8443 |
◊ |
k |
x,y,z |
1_555 |
146 |
39 |
13079 |
1291.9 |
-6.8 |
0.644 |
19 |
7 |
0 |
1.000 |
27 |
|
T |
137 |
38 |
8437 |
◊ |
S |
x,y,z |
1_555 |
140 |
39 |
13074 |
1291.6 |
-6.9 |
0.623 |
19 |
7 |
0 |
1.000 |
28 |
|
i |
136 |
38 |
8430 |
◊ |
h |
x,y,z |
1_555 |
142 |
38 |
12851 |
1291.6 |
-6.7 |
0.650 |
19 |
8 |
0 |
1.000 |
Average: |
1295.4 |
-6.6 |
0.633 |
19 |
8 |
0 |
1.000 |
3 |
29 |
|
L |
95 |
20 |
3472 |
◊ |
K |
x,y,z |
1_555 |
120 |
34 |
8448 |
996.5 |
-7.6 |
0.752 |
14 |
5 |
0 |
1.000 |
30 |
|
F |
100 |
20 |
3104 |
◊ |
E |
x,y,z |
1_555 |
118 |
35 |
8445 |
989.2 |
-7.8 |
0.745 |
15 |
5 |
0 |
1.000 |
31 |
|
X |
98 |
20 |
3049 |
◊ |
W |
x,y,z |
1_555 |
120 |
33 |
8436 |
988.2 |
-7.6 |
0.751 |
14 |
5 |
0 |
1.000 |
32 |
|
O |
98 |
20 |
3050 |
◊ |
N |
x,y,z |
1_555 |
118 |
33 |
8444 |
986.5 |
-7.8 |
0.740 |
14 |
5 |
0 |
1.000 |
33 |
|
a |
97 |
20 |
3040 |
◊ |
Z |
x,y,z |
1_555 |
120 |
35 |
8439 |
985.9 |
-7.8 |
0.730 |
16 |
5 |
0 |
1.000 |
34 |
|
U |
96 |
20 |
3336 |
◊ |
T |
x,y,z |
1_555 |
122 |
35 |
8437 |
983.5 |
-8.3 |
0.681 |
14 |
5 |
0 |
1.000 |
35 |
|
d |
98 |
20 |
3045 |
◊ |
c |
x,y,z |
1_555 |
120 |
34 |
8432 |
979.4 |
-8.0 |
0.720 |
14 |
5 |
0 |
1.000 |
36 |
|
m |
98 |
20 |
3125 |
◊ |
l |
x,y,z |
1_555 |
119 |
34 |
8443 |
973.2 |
-7.7 |
0.745 |
14 |
5 |
0 |
1.000 |
37 |
|
C |
96 |
20 |
3287 |
◊ |
B |
x,y,z |
1_555 |
117 |
32 |
8427 |
971.7 |
-7.2 |
0.709 |
15 |
5 |
0 |
1.000 |
38 |
|
g |
99 |
20 |
3110 |
◊ |
f |
x,y,z |
1_555 |
117 |
33 |
8445 |
960.3 |
-8.1 |
0.734 |
14 |
5 |
0 |
1.000 |
39 |
|
I |
92 |
20 |
3108 |
◊ |
H |
x,y,z |
1_555 |
120 |
35 |
8440 |
959.7 |
-8.8 |
0.680 |
17 |
5 |
0 |
1.000 |
40 |
|
j |
97 |
20 |
3113 |
◊ |
i |
x,y,z |
1_555 |
115 |
32 |
8430 |
958.2 |
-8.5 |
0.699 |
15 |
5 |
0 |
1.000 |
41 |
|
p |
89 |
19 |
2946 |
◊ |
o |
x,y,z |
1_555 |
124 |
33 |
8474 |
928.9 |
-7.9 |
0.703 |
14 |
5 |
0 |
1.000 |
42 |
|
R |
90 |
19 |
3027 |
◊ |
Q |
x,y,z |
1_555 |
114 |
32 |
8440 |
915.5 |
-7.4 |
0.725 |
14 |
5 |
0 |
1.000 |
Average: |
969.8 |
-7.9 |
0.722 |
15 |
5 |
0 |
1.000 |
4 |
43 |
|
N |
94 |
28 |
8444 |
◊ |
J |
x,y,z |
1_555 |
82 |
24 |
13071 |
832.4 |
2.7 |
0.707 |
22 |
2 |
0 |
0.220 |
44 |
|
Z |
95 |
28 |
8439 |
◊ |
V |
x,y,z |
1_555 |
83 |
24 |
13076 |
829.3 |
2.5 |
0.704 |
20 |
2 |
0 |
0.220 |
45 |
|
f |
95 |
28 |
8445 |
◊ |
b |
x,y,z |
1_555 |
85 |
24 |
12967 |
828.5 |
2.5 |
0.701 |
21 |
2 |
0 |
0.220 |
46 |
|
c |
93 |
28 |
8432 |
◊ |
Y |
x,y,z |
1_555 |
82 |
24 |
12942 |
827.9 |
2.5 |
0.697 |
20 |
2 |
0 |
0.220 |
47 |
|
E |
94 |
28 |
8445 |
◊ |
A |
x,y,z |
1_555 |
85 |
24 |
12926 |
827.6 |
2.5 |
0.696 |
21 |
2 |
0 |
0.220 |
48 |
|
i |
94 |
28 |
8430 |
◊ |
e |
x,y,z |
1_555 |
81 |
24 |
13068 |
826.3 |
2.6 |
0.706 |
21 |
2 |
0 |
0.220 |
49 |
|
W |
94 |
28 |
8436 |
◊ |
S |
x,y,z |
1_555 |
85 |
24 |
13074 |
826.0 |
2.6 |
0.704 |
21 |
2 |
0 |
0.220 |
50 |
|
K |
95 |
28 |
8448 |
◊ |
G |
x,y,z |
1_555 |
84 |
24 |
12849 |
825.2 |
2.5 |
0.701 |
21 |
2 |
0 |
0.220 |
51 |
|
o |
95 |
28 |
8474 |
◊ |
k |
x,y,z |
1_555 |
82 |
24 |
13079 |
824.7 |
2.4 |
0.708 |
21 |
2 |
0 |
0.220 |
52 |
|
T |
98 |
28 |
8437 |
◊ |
P |
x,y,z |
1_555 |
84 |
24 |
13102 |
824.6 |
2.8 |
0.716 |
21 |
2 |
0 |
0.220 |
53 |
|
Q |
90 |
28 |
8440 |
◊ |
M |
x,y,z |
1_555 |
85 |
24 |
13066 |
823.5 |
2.6 |
0.701 |
22 |
2 |
0 |
0.220 |
54 |
|
l |
97 |
28 |
8443 |
◊ |
h |
x,y,z |
1_555 |
83 |
24 |
12851 |
823.0 |
2.3 |
0.705 |
20 |
2 |
0 |
0.220 |
55 |
|
H |
96 |
28 |
8440 |
◊ |
D |
x,y,z |
1_555 |
85 |
24 |
12989 |
821.8 |
2.4 |
0.726 |
21 |
2 |
0 |
0.220 |
56 |
|
B |
92 |
28 |
8427 |
◊ |
n |
x,y,z |
1_555 |
84 |
24 |
13216 |
818.6 |
2.3 |
0.687 |
21 |
2 |
0 |
0.220 |
Average: |
825.7 |
2.5 |
0.704 |
21 |
2 |
0 |
0.220 |
5 |
57 |
|
E |
53 |
14 |
8445 |
◊ |
B |
x,y,z |
1_555 |
44 |
17 |
8427 |
474.7 |
-5.0 |
0.184 |
5 |
0 |
0 |
0.092 |
58 |
|
T |
50 |
14 |
8437 |
◊ |
Q |
x,y,z |
1_555 |
43 |
16 |
8440 |
473.8 |
-5.2 |
0.175 |
5 |
0 |
0 |
0.092 |
59 |
|
Q |
51 |
14 |
8440 |
◊ |
N |
x,y,z |
1_555 |
40 |
16 |
8444 |
473.3 |
-5.2 |
0.153 |
5 |
0 |
0 |
0.092 |
60 |
|
N |
53 |
14 |
8444 |
◊ |
K |
x,y,z |
1_555 |
42 |
16 |
8448 |
470.4 |
-5.2 |
0.171 |
5 |
0 |
0 |
0.092 |
61 |
|
Z |
54 |
14 |
8439 |
◊ |
W |
x,y,z |
1_555 |
43 |
17 |
8436 |
469.1 |
-5.1 |
0.172 |
5 |
0 |
0 |
0.092 |
62 |
|
f |
52 |
14 |
8445 |
◊ |
c |
x,y,z |
1_555 |
44 |
17 |
8432 |
469.0 |
-5.1 |
0.180 |
5 |
0 |
0 |
0.092 |
63 |
|
l |
54 |
14 |
8443 |
◊ |
i |
x,y,z |
1_555 |
42 |
17 |
8430 |
468.9 |
-5.0 |
0.178 |
5 |
0 |
0 |
0.092 |
64 |
|
o |
53 |
14 |
8474 |
◊ |
l |
x,y,z |
1_555 |
44 |
17 |
8443 |
467.4 |
-5.0 |
0.186 |
5 |
0 |
0 |
0.092 |
65 |
|
i |
52 |
14 |
8430 |
◊ |
f |
x,y,z |
1_555 |
42 |
16 |
8445 |
466.5 |
-4.8 |
0.185 |
6 |
0 |
0 |
0.092 |
66 |
|
Z |
41 |
16 |
8439 |
◊ |
c |
x,y,z |
1_555 |
53 |
14 |
8432 |
466.4 |
-5.1 |
0.168 |
5 |
0 |
0 |
0.092 |
67 |
|
H |
51 |
14 |
8440 |
◊ |
E |
x,y,z |
1_555 |
43 |
16 |
8445 |
464.9 |
-4.8 |
0.188 |
5 |
0 |
0 |
0.092 |
68 |
|
K |
52 |
14 |
8448 |
◊ |
H |
x,y,z |
1_555 |
37 |
16 |
8440 |
464.8 |
-5.0 |
0.153 |
5 |
0 |
0 |
0.092 |
69 |
|
W |
54 |
14 |
8436 |
◊ |
T |
x,y,z |
1_555 |
42 |
17 |
8437 |
463.5 |
-4.9 |
0.193 |
5 |
0 |
0 |
0.092 |
70 |
|
o |
43 |
16 |
8474 |
◊ |
B |
x,y,z |
1_555 |
53 |
14 |
8427 |
451.0 |
-4.6 |
0.208 |
6 |
0 |
0 |
0.092 |
Average: |
467.4 |
-5.0 |
0.178 |
5 |
0 |
0 |
0.092 |
6 |
71 |
|
U |
31 |
8 |
3336 |
◊ |
P |
x,y,z |
1_555 |
43 |
12 |
13102 |
333.9 |
-1.2 |
0.811 |
2 |
0 |
0 |
0.039 |
72 |
|
C |
28 |
7 |
3287 |
◊ |
n |
x,y,z |
1_555 |
45 |
13 |
13216 |
327.9 |
-0.9 |
0.801 |
4 |
0 |
0 |
0.039 |
73 |
|
L |
27 |
7 |
3472 |
◊ |
G |
x,y,z |
1_555 |
43 |
11 |
12849 |
300.5 |
-2.9 |
0.670 |
0 |
0 |
0 |
0.039 |
74 |
|
F |
25 |
6 |
3104 |
◊ |
A |
x,y,z |
1_555 |
36 |
9 |
12926 |
258.5 |
-1.0 |
0.800 |
2 |
0 |
0 |
0.039 |
75 |
|
g |
26 |
6 |
3110 |
◊ |
b |
x,y,z |
1_555 |
35 |
9 |
12967 |
256.9 |
-1.1 |
0.797 |
1 |
1 |
0 |
0.039 |
76 |
|
m |
26 |
6 |
3125 |
◊ |
h |
x,y,z |
1_555 |
36 |
9 |
12851 |
256.4 |
-1.3 |
0.786 |
0 |
0 |
0 |
0.039 |
77 |
|
I |
25 |
6 |
3108 |
◊ |
D |
x,y,z |
1_555 |
36 |
9 |
12989 |
254.3 |
-1.2 |
0.786 |
0 |
0 |
0 |
0.039 |
78 |
|
j |
23 |
6 |
3113 |
◊ |
e |
x,y,z |
1_555 |
36 |
9 |
13068 |
248.3 |
-1.0 |
0.783 |
2 |
1 |
0 |
0.039 |
79 |
|
R |
24 |
6 |
3027 |
◊ |
M |
x,y,z |
1_555 |
35 |
9 |
13066 |
241.9 |
-1.4 |
0.752 |
0 |
0 |
0 |
0.039 |
80 |
|
d |
22 |
5 |
3045 |
◊ |
Y |
x,y,z |
1_555 |
35 |
9 |
12942 |
239.4 |
-1.3 |
0.741 |
0 |
0 |
0 |
0.039 |
81 |
|
X |
21 |
5 |
3049 |
◊ |
S |
x,y,z |
1_555 |
34 |
9 |
13074 |
238.5 |
-1.2 |
0.740 |
0 |
0 |
0 |
0.039 |
82 |
|
a |
21 |
5 |
3040 |
◊ |
V |
x,y,z |
1_555 |
34 |
9 |
13076 |
237.6 |
-1.2 |
0.735 |
0 |
0 |
0 |
0.039 |
83 |
|
O |
22 |
5 |
3050 |
◊ |
J |
x,y,z |
1_555 |
36 |
9 |
13071 |
237.5 |
-1.2 |
0.752 |
0 |
0 |
0 |
0.039 |
84 |
|
p |
22 |
5 |
2946 |
◊ |
k |
x,y,z |
1_555 |
37 |
9 |
13079 |
237.1 |
-1.3 |
0.754 |
0 |
0 |
0 |
0.039 |
Average: |
262.1 |
-1.3 |
0.765 |
1 |
0 |
0 |
0.039 |
7 |
85 |
|
V |
31 |
9 |
13076 |
◊ |
P |
x,y,z |
1_555 |
33 |
11 |
13102 |
301.1 |
-1.6 |
0.600 |
4 |
5 |
0 |
0.089 |
86 |
|
P |
32 |
9 |
13102 |
◊ |
J |
x,y,z |
1_555 |
33 |
11 |
13071 |
300.4 |
-1.6 |
0.609 |
4 |
5 |
0 |
0.089 |
87 |
|
n |
29 |
9 |
13216 |
◊ |
h |
x,y,z |
1_555 |
34 |
11 |
12851 |
299.7 |
-1.7 |
0.571 |
4 |
5 |
0 |
0.089 |
88 |
|
h |
30 |
9 |
12851 |
◊ |
b |
x,y,z |
1_555 |
33 |
11 |
12967 |
298.2 |
-1.7 |
0.601 |
4 |
5 |
0 |
0.089 |
89 |
|
G |
29 |
9 |
12849 |
◊ |
A |
x,y,z |
1_555 |
32 |
11 |
12926 |
298.1 |
-1.7 |
0.579 |
4 |
5 |
0 |
0.089 |
90 |
|
Y |
29 |
8 |
12942 |
◊ |
S |
x,y,z |
1_555 |
31 |
11 |
13074 |
298.1 |
-1.8 |
0.581 |
4 |
5 |
0 |
0.089 |
91 |
|
V |
31 |
11 |
13076 |
◊ |
b |
x,y,z |
1_555 |
28 |
9 |
12967 |
297.7 |
-1.7 |
0.573 |
4 |
5 |
0 |
0.089 |
92 |
|
M |
29 |
9 |
13066 |
◊ |
G |
x,y,z |
1_555 |
31 |
11 |
12849 |
297.7 |
-1.7 |
0.571 |
4 |
5 |
0 |
0.089 |
93 |
|
S |
29 |
9 |
13074 |
◊ |
M |
x,y,z |
1_555 |
32 |
11 |
13066 |
296.7 |
-1.8 |
0.580 |
4 |
5 |
0 |
0.089 |
94 |
|
Y |
32 |
11 |
12942 |
◊ |
e |
x,y,z |
1_555 |
30 |
9 |
13068 |
296.6 |
-1.6 |
0.603 |
4 |
5 |
0 |
0.089 |
95 |
|
k |
32 |
11 |
13079 |
◊ |
A |
x,y,z |
1_555 |
30 |
9 |
12926 |
296.6 |
-1.7 |
0.595 |
4 |
5 |
0 |
0.089 |
96 |
|
J |
29 |
9 |
13071 |
◊ |
D |
x,y,z |
1_555 |
32 |
11 |
12989 |
295.5 |
-1.6 |
0.580 |
4 |
5 |
0 |
0.089 |
97 |
|
k |
28 |
8 |
13079 |
◊ |
e |
x,y,z |
1_555 |
32 |
11 |
13068 |
295.5 |
-1.7 |
0.585 |
4 |
5 |
0 |
0.089 |
98 |
|
n |
29 |
11 |
13216 |
◊ |
D |
x,y,z |
1_555 |
28 |
8 |
12989 |
292.3 |
-1.6 |
0.570 |
4 |
5 |
0 |
0.089 |
Average: |
297.4 |
-1.7 |
0.585 |
4 |
5 |
0 |
0.089 |
8 |
99 |
|
h |
18 |
6 |
12851 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
12926 |
180.4 |
-2.3 |
0.242 |
1 |
0 |
0 |
0.059 |
100 |
|
V |
15 |
5 |
13076 |
◊ |
M |
x,y,z |
1_555 |
20 |
6 |
13066 |
179.0 |
-2.2 |
0.275 |
1 |
0 |
0 |
0.059 |
101 |
|
M |
14 |
5 |
13066 |
◊ |
D |
x,y,z |
1_555 |
19 |
6 |
12989 |
178.3 |
-2.2 |
0.256 |
1 |
0 |
0 |
0.059 |
102 |
|
k |
15 |
5 |
13079 |
◊ |
b |
x,y,z |
1_555 |
16 |
6 |
12967 |
177.6 |
-2.1 |
0.290 |
2 |
0 |
0 |
0.059 |
103 |
|
S |
19 |
6 |
13074 |
◊ |
b |
x,y,z |
1_555 |
14 |
5 |
12967 |
177.6 |
-2.3 |
0.252 |
1 |
0 |
0 |
0.059 |
104 |
|
k |
17 |
6 |
13079 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
12989 |
177.2 |
-2.2 |
0.255 |
1 |
0 |
0 |
0.059 |
105 |
|
V |
17 |
6 |
13076 |
◊ |
e |
x,y,z |
1_555 |
15 |
5 |
13068 |
177.0 |
-2.2 |
0.281 |
2 |
0 |
0 |
0.059 |
106 |
|
Y |
15 |
5 |
12942 |
◊ |
P |
x,y,z |
1_555 |
19 |
6 |
13102 |
176.7 |
-2.2 |
0.286 |
2 |
0 |
0 |
0.059 |
107 |
|
S |
15 |
5 |
13074 |
◊ |
J |
x,y,z |
1_555 |
18 |
6 |
13071 |
176.4 |
-2.3 |
0.270 |
1 |
0 |
0 |
0.059 |
108 |
|
n |
20 |
6 |
13216 |
◊ |
G |
x,y,z |
1_555 |
14 |
5 |
12849 |
176.0 |
-2.2 |
0.260 |
2 |
0 |
0 |
0.059 |
109 |
|
Y |
19 |
6 |
12942 |
◊ |
h |
x,y,z |
1_555 |
14 |
5 |
12851 |
176.0 |
-2.2 |
0.260 |
1 |
0 |
0 |
0.059 |
110 |
|
P |
14 |
5 |
13102 |
◊ |
G |
x,y,z |
1_555 |
17 |
6 |
12849 |
175.6 |
-2.1 |
0.263 |
2 |
0 |
0 |
0.059 |
111 |
|
n |
14 |
5 |
13216 |
◊ |
e |
x,y,z |
1_555 |
17 |
6 |
13068 |
175.3 |
-2.2 |
0.234 |
1 |
0 |
0 |
0.059 |
112 |
|
J |
15 |
5 |
13071 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
12926 |
167.3 |
-1.9 |
0.296 |
2 |
0 |
0 |
0.059 |
Average: |
176.5 |
-2.2 |
0.266 |
1 |
0 |
0 |
0.059 |
9 |
113 |
|
[LDA]J:1 |
9 |
1 |
501 |
◊ |
D |
x,y,z |
1_555 |
23 |
8 |
12989 |
143.7 |
1.0 |
0.393 |
0 |
0 |
0 |
0.000 |
10 |
114 |
|
[LDA]J:1 |
10 |
1 |
501 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
12926 |
134.1 |
1.5 |
0.311 |
0 |
0 |
0 |
0.000 |
11 |
115 |
|
B |
17 |
4 |
8427 |
◊ |
g |
x-1/2,-y-1/2,-z |
4_445 |
20 |
3 |
3110 |
132.3 |
-1.8 |
0.540 |
1 |
0 |
0 |
0.000 |
12 |
116 |
|
C |
19 |
7 |
3287 |
◊ |
i |
x-1/2,-y-1/2,-z |
4_445 |
17 |
4 |
8430 |
125.3 |
-1.4 |
0.592 |
1 |
0 |
0 |
0.000 |
13 |
117 |
|
[MPD]h:2 |
6 |
1 |
276 |
f |
h |
x,y,z |
1_555 |
18 |
6 |
12851 |
125.2 |
-7.3 |
0.867 |
0 |
0 |
0 |
0.304 |
118 |
|
[MPD]k:3 |
6 |
1 |
279 |
f |
k |
x,y,z |
1_555 |
18 |
6 |
13079 |
116.9 |
-6.8 |
0.886 |
0 |
0 |
0 |
0.304 |
Average: |
121.0 |
-7.0 |
0.876 |
0 |
0 |
0 |
0.304 |
14 |
119 |
|
K |
18 |
5 |
8448 |
◊ |
U |
x-1/2,-y-1/2,-z-1 |
4_444 |
22 |
6 |
3336 |
124.7 |
-0.9 |
0.681 |
0 |
0 |
0 |
0.000 |
15 |
120 |
|
[LDA]J:1 |
9 |
1 |
501 |
f |
J |
x,y,z |
1_555 |
13 |
4 |
13071 |
124.2 |
0.8 |
0.347 |
0 |
0 |
0 |
0.000 |
16 |
121 |
|
[MPD]D:1 |
7 |
1 |
275 |
f |
D |
x,y,z |
1_555 |
19 |
7 |
12989 |
111.4 |
-6.3 |
0.913 |
2 |
0 |
0 |
0.296 |
17 |
122 |
|
L |
17 |
3 |
3472 |
◊ |
W |
x-1/2,-y-1/2,-z-1 |
4_444 |
15 |
3 |
8436 |
110.3 |
-1.6 |
0.481 |
0 |
0 |
0 |
0.000 |
18 |
123 |
|
I |
19 |
3 |
3108 |
◊ |
T |
x-1/2,-y-1/2,-z-1 |
4_444 |
10 |
2 |
8437 |
104.2 |
-0.4 |
0.762 |
0 |
0 |
0 |
0.000 |
19 |
124 |
|
H |
9 |
3 |
8440 |
◊ |
T |
x-1/2,-y-1/2,-z-1 |
4_444 |
12 |
4 |
8437 |
83.1 |
-0.2 |
0.500 |
0 |
0 |
0 |
0.000 |
20 |
125 |
|
C |
7 |
3 |
3287 |
◊ |
f |
x-1/2,-y-1/2,-z |
4_445 |
11 |
4 |
8445 |
74.6 |
-0.8 |
0.505 |
0 |
0 |
0 |
0.000 |
21 |
126 |
|
H |
9 |
5 |
8440 |
◊ |
U |
x-1/2,-y-1/2,-z-1 |
4_444 |
8 |
3 |
3336 |
74.6 |
0.3 |
0.763 |
0 |
0 |
0 |
0.000 |
22 |
127 |
|
Q |
8 |
3 |
8440 |
◊ |
N |
-x,-y,z |
2_555 |
8 |
3 |
8444 |
71.3 |
-0.3 |
0.559 |
0 |
0 |
0 |
0.000 |
128 |
|
l |
9 |
3 |
8443 |
◊ |
i |
-x,-y,z |
2_555 |
9 |
3 |
8430 |
67.6 |
0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
129 |
|
c |
8 |
3 |
8432 |
◊ |
B |
-x,-y,z |
2_555 |
8 |
3 |
8427 |
63.3 |
-0.5 |
0.508 |
0 |
0 |
0 |
0.000 |
130 |
|
T |
8 |
3 |
8437 |
◊ |
K |
-x,-y,z |
2_555 |
8 |
3 |
8448 |
57.9 |
-0.4 |
0.526 |
0 |
0 |
0 |
0.000 |
131 |
|
Z |
8 |
3 |
8439 |
◊ |
E |
-x,-y,z |
2_555 |
8 |
3 |
8445 |
56.5 |
-0.5 |
0.511 |
0 |
0 |
0 |
0.000 |
132 |
|
o |
8 |
3 |
8474 |
◊ |
f |
-x,-y,z |
2_555 |
8 |
3 |
8445 |
54.7 |
0.0 |
0.625 |
0 |
0 |
0 |
0.000 |
133 |
|
W |
8 |
3 |
8436 |
◊ |
H |
-x,-y,z |
2_555 |
8 |
3 |
8440 |
53.4 |
-0.5 |
0.504 |
0 |
0 |
0 |
0.000 |
Average: |
60.7 |
-0.3 |
0.552 |
0 |
0 |
0 |
0.000 |
23 |
134 |
|
o |
4 |
2 |
8474 |
◊ |
d |
x-1/2,-y-1/2,-z |
4_445 |
13 |
4 |
3045 |
67.4 |
0.2 |
0.815 |
1 |
0 |
0 |
0.000 |
24 |
135 |
|
p |
15 |
4 |
2946 |
◊ |
f |
x-1/2,-y-1/2,-z |
4_445 |
10 |
2 |
8445 |
67.0 |
-1.6 |
0.421 |
0 |
0 |
0 |
0.000 |
25 |
136 |
|
B |
9 |
2 |
8427 |
◊ |
j |
x-1/2,-y-1/2,-z |
4_445 |
6 |
2 |
3113 |
66.4 |
-0.2 |
0.660 |
0 |
0 |
0 |
0.000 |
26 |
137 |
|
B |
10 |
3 |
8427 |
◊ |
f |
x-1/2,-y-1/2,-z |
4_445 |
9 |
3 |
8445 |
66.3 |
0.9 |
0.579 |
1 |
3 |
0 |
0.000 |
27 |
138 |
|
K |
7 |
2 |
8448 |
◊ |
T |
x-1/2,-y-1/2,-z-1 |
4_444 |
5 |
3 |
8437 |
51.1 |
1.2 |
0.643 |
1 |
2 |
0 |
0.000 |
28 |
139 |
|
[MPD]D:1 |
3 |
1 |
275 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
8440 |
50.7 |
-2.8 |
0.771 |
1 |
0 |
0 |
0.091 |
29 |
140 |
|
B |
5 |
3 |
8427 |
◊ |
i |
x-1/2,-y-1/2,-z |
4_445 |
5 |
2 |
8430 |
48.3 |
-0.6 |
0.378 |
0 |
0 |
0 |
0.000 |
30 |
141 |
|
[MPD]k:3 |
3 |
1 |
279 |
◊ |
o |
x,y,z |
1_555 |
7 |
2 |
8474 |
46.4 |
-2.8 |
0.749 |
0 |
0 |
0 |
0.084 |
142 |
|
[MPD]h:2 |
2 |
1 |
276 |
◊ |
l |
x,y,z |
1_555 |
8 |
2 |
8443 |
43.5 |
-2.5 |
0.706 |
0 |
0 |
0 |
0.084 |
Average: |
45.0 |
-2.6 |
0.728 |
0 |
0 |
0 |
0.084 |
31 |
143 |
|
I |
7 |
3 |
3108 |
◊ |
Q |
x-1/2,-y-1/2,-z-1 |
4_444 |
7 |
3 |
8440 |
40.6 |
-0.4 |
0.572 |
0 |
0 |
0 |
0.000 |
32 |
144 |
|
o |
3 |
1 |
8474 |
◊ |
f |
x-1/2,-y-1/2,-z |
4_445 |
6 |
2 |
8445 |
37.1 |
0.9 |
0.720 |
0 |
2 |
0 |
0.000 |
33 |
145 |
|
[MPD]D:1 |
2 |
1 |
275 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
8445 |
35.8 |
-0.8 |
0.980 |
0 |
0 |
0 |
0.033 |
34 |
146 |
|
[MPD]k:3 |
4 |
1 |
279 |
◊ |
l |
x,y,z |
1_555 |
4 |
1 |
8443 |
35.3 |
-0.8 |
0.000 |
1 |
0 |
0 |
0.049 |
147 |
|
[MPD]h:2 |
4 |
1 |
276 |
◊ |
i |
x,y,z |
1_555 |
2 |
1 |
8430 |
25.7 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.049 |
Average: |
30.5 |
-0.6 |
0.000 |
1 |
0 |
0 |
0.049 |
35 |
148 |
|
l |
4 |
2 |
8443 |
◊ |
n |
x,y,z |
1_555 |
3 |
1 |
13216 |
29.3 |
-0.2 |
0.448 |
0 |
0 |
0 |
0.003 |
149 |
|
o |
4 |
2 |
8474 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
12926 |
29.1 |
-0.3 |
0.440 |
0 |
0 |
0 |
0.003 |
150 |
|
T |
4 |
2 |
8437 |
◊ |
V |
x,y,z |
1_555 |
3 |
1 |
13076 |
28.9 |
-0.3 |
0.447 |
0 |
0 |
0 |
0.003 |
151 |
|
i |
3 |
2 |
8430 |
◊ |
k |
x,y,z |
1_555 |
3 |
1 |
13079 |
28.1 |
-0.2 |
0.471 |
0 |
0 |
0 |
0.003 |
152 |
|
H |
4 |
2 |
8440 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
13071 |
27.9 |
-0.3 |
0.456 |
0 |
0 |
0 |
0.003 |
153 |
|
E |
4 |
2 |
8445 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
12849 |
27.9 |
-0.3 |
0.441 |
0 |
0 |
0 |
0.003 |
154 |
|
Q |
4 |
2 |
8440 |
◊ |
S |
x,y,z |
1_555 |
3 |
1 |
13074 |
27.7 |
-0.2 |
0.462 |
0 |
0 |
0 |
0.003 |
155 |
|
N |
4 |
2 |
8444 |
◊ |
P |
x,y,z |
1_555 |
3 |
1 |
13102 |
27.2 |
-0.2 |
0.466 |
0 |
0 |
0 |
0.003 |
156 |
|
W |
4 |
2 |
8436 |
◊ |
Y |
x,y,z |
1_555 |
3 |
1 |
12942 |
26.8 |
-0.2 |
0.467 |
0 |
0 |
0 |
0.003 |
157 |
|
Z |
4 |
2 |
8439 |
◊ |
b |
x,y,z |
1_555 |
3 |
1 |
12967 |
26.7 |
-0.2 |
0.461 |
0 |
0 |
0 |
0.003 |
158 |
|
f |
4 |
2 |
8445 |
◊ |
h |
x,y,z |
1_555 |
3 |
1 |
12851 |
26.6 |
-0.2 |
0.480 |
0 |
0 |
0 |
0.003 |
159 |
|
B |
4 |
2 |
8427 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
12989 |
26.5 |
-0.2 |
0.471 |
0 |
0 |
0 |
0.003 |
160 |
|
K |
4 |
2 |
8448 |
◊ |
M |
x,y,z |
1_555 |
3 |
1 |
13066 |
25.9 |
-0.2 |
0.474 |
0 |
0 |
0 |
0.003 |
161 |
|
c |
4 |
2 |
8432 |
◊ |
e |
x,y,z |
1_555 |
3 |
1 |
13068 |
24.4 |
-0.2 |
0.480 |
0 |
0 |
0 |
0.003 |
Average: |
27.4 |
-0.2 |
0.462 |
0 |
0 |
0 |
0.003 |
36 |
162 |
|
U |
2 |
1 |
3336 |
◊ |
M |
x,y,z |
1_555 |
3 |
2 |
13066 |
27.4 |
0.2 |
0.683 |
0 |
0 |
0 |
0.000 |
163 |
|
L |
1 |
1 |
3472 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
12989 |
14.4 |
-0.2 |
0.519 |
0 |
0 |
0 |
0.000 |
164 |
|
C |
1 |
1 |
3287 |
◊ |
k |
x,y,z |
1_555 |
1 |
1 |
13079 |
4.2 |
0.1 |
0.740 |
0 |
0 |
0 |
0.000 |
Average: |
15.3 |
0.0 |
0.647 |
0 |
0 |
0 |
0.000 |
37 |
165 |
|
K |
3 |
1 |
8448 |
◊ |
W |
x-1/2,-y-1/2,-z-1 |
4_444 |
5 |
2 |
8436 |
26.6 |
0.4 |
0.614 |
0 |
0 |
0 |
0.000 |
38 |
166 |
|
o |
5 |
3 |
8474 |
◊ |
g |
x-1/2,-y-1/2,-z |
4_445 |
3 |
2 |
3110 |
24.6 |
-0.0 |
0.568 |
0 |
0 |
0 |
0.000 |
39 |
167 |
|
N |
2 |
2 |
8444 |
◊ |
X |
x-1/2,-y-1/2,-z-1 |
4_444 |
3 |
2 |
3049 |
18.9 |
0.3 |
0.783 |
0 |
0 |
0 |
0.000 |
40 |
168 |
|
p |
2 |
1 |
2946 |
◊ |
c |
x-1/2,-y-1/2,-z |
4_445 |
3 |
2 |
8432 |
9.9 |
-0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
41 |
169 |
|
o |
2 |
1 |
8474 |
◊ |
c |
x-1/2,-y-1/2,-z |
4_445 |
2 |
1 |
8432 |
7.1 |
0.1 |
0.599 |
0 |
0 |
0 |
0.000 |
42 |
170 |
|
L |
1 |
1 |
3472 |
◊ |
T |
x-1/2,-y-1/2,-z-1 |
4_444 |
1 |
1 |
8437 |
6.6 |
0.0 |
0.485 |
0 |
0 |
0 |
0.000 |
43 |
171 |
|
I |
2 |
1 |
3108 |
◊ |
U |
x-1/2,-y-1/2,-z-1 |
4_444 |
1 |
1 |
3336 |
6.4 |
0.1 |
0.734 |
0 |
0 |
0 |
0.000 |
44 |
172 |
|
g |
2 |
1 |
3110 |
◊ |
e |
x,y,z |
1_555 |
1 |
1 |
13068 |
5.1 |
-0.2 |
0.450 |
0 |
0 |
0 |
0.005 |
173 |
|
j |
2 |
1 |
3113 |
◊ |
h |
x,y,z |
1_555 |
1 |
1 |
12851 |
4.5 |
-0.1 |
0.473 |
0 |
0 |
0 |
0.005 |
174 |
|
I |
2 |
1 |
3108 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
12849 |
4.5 |
-0.1 |
0.473 |
0 |
0 |
0 |
0.005 |
175 |
|
L |
2 |
1 |
3472 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
13071 |
4.3 |
-0.1 |
0.471 |
0 |
0 |
0 |
0.005 |
176 |
|
m |
2 |
1 |
3125 |
◊ |
k |
x,y,z |
1_555 |
1 |
1 |
13079 |
4.3 |
-0.1 |
0.480 |
0 |
0 |
0 |
0.005 |
177 |
|
d |
2 |
1 |
3045 |
◊ |
b |
x,y,z |
1_555 |
1 |
1 |
12967 |
4.2 |
-0.1 |
0.482 |
0 |
0 |
0 |
0.005 |
178 |
|
a |
2 |
1 |
3040 |
◊ |
Y |
x,y,z |
1_555 |
1 |
1 |
12942 |
3.8 |
-0.1 |
0.486 |
0 |
0 |
0 |
0.005 |
179 |
|
R |
2 |
1 |
3027 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
13102 |
3.8 |
-0.1 |
0.493 |
0 |
0 |
0 |
0.005 |
180 |
|
O |
2 |
1 |
3050 |
◊ |
M |
x,y,z |
1_555 |
1 |
1 |
13066 |
3.8 |
-0.1 |
0.492 |
0 |
0 |
0 |
0.005 |
181 |
|
X |
2 |
1 |
3049 |
◊ |
V |
x,y,z |
1_555 |
1 |
1 |
13076 |
3.7 |
-0.1 |
0.489 |
0 |
0 |
0 |
0.005 |
182 |
|
C |
2 |
1 |
3287 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
12926 |
3.5 |
-0.1 |
0.493 |
0 |
0 |
0 |
0.005 |
183 |
|
F |
2 |
1 |
3104 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
12989 |
2.6 |
-0.1 |
0.524 |
0 |
0 |
0 |
0.005 |
184 |
|
p |
2 |
1 |
2946 |
◊ |
n |
x,y,z |
1_555 |
1 |
1 |
13216 |
2.5 |
-0.1 |
0.526 |
0 |
0 |
0 |
0.005 |
185 |
|
U |
2 |
1 |
3336 |
◊ |
S |
x,y,z |
1_555 |
1 |
1 |
13074 |
2.1 |
-0.1 |
0.539 |
0 |
0 |
0 |
0.005 |
Average: |
3.7 |
-0.1 |
0.491 |
0 |
0 |
0 |
0.005 |
45 |
186 |
|
p |
1 |
1 |
2946 |
◊ |
d |
x-1/2,-y-1/2,-z |
4_445 |
2 |
1 |
3045 |
4.2 |
-0.0 |
0.671 |
0 |
0 |
0 |
0.000 |
|