Skip to content

Instantly share code, notes, and snippets.

/gist:012a3190f63efa03a045 Secret

Created September 27, 2015 20:37
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save anonymous/012a3190f63efa03a045 to your computer and use it in GitHub Desktop.
Save anonymous/012a3190f63efa03a045 to your computer and use it in GitHub Desktop.
Download ZIP
Raw
gistfile1.txt
; ----
; Built itp for ERM.mol2
; by user vzoete Wed Sep 23 19:11:36 CEST 2015
; ----
;
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
C5A 6 12.0110 0.0 A 0.363487 0.209200
NPYL 7 14.0067 0.0 A 0.306469 0.376560
C5B 6 12.0110 0.0 A 0.363487 0.209200
CB 6 12.0110 0.0 A 0.355005 0.292880
O=C 8 15.9994 0.0 A 0.302905 0.502080
NRP 7 14.0067 0.0 A 0.329632 0.836800
OR 8 15.9994 0.0 A 0.315378 0.636386
CR 6 12.0110 0.0 A 0.387541 0.230120
NC=O 7 14.0067 0.0 A 0.329632 0.836800
C=C 6 12.0110 0.0 A 0.372396 0.284512
C=O 6 12.0110 0.0 A 0.356359 0.460240
HCMM 1 1.0079 0.0 A 0.235197 0.092048
HNRP 1 1.0079 0.0 A 0.040001 0.192464
HNCO 1 1.0079 0.0 A 0.040001 0.192464
HNR 1 1.0079 0.0 A 0.040001 0.192464
HOR 1 1.0079 0.0 A 0.040001 0.192464
[ pairtypes ]
; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS
O=C C5A 1 0.306469 0.324091
O=C NPYL 1 0.277960 0.434814
O=C C5B 1 0.306469 0.324091
O=C CB 1 0.302228 0.383470
O=C O=C 1 0.249452 0.502080
O=C NRP 1 0.289542 0.648182
O=C OR 1 0.282415 0.565258
O=C CR 1 0.293997 0.144938
O=C NC=O 1 0.289542 0.648182
O=C C=C 1 0.310924 0.377952
O=C C=O 1 0.302905 0.480705
O=C HCMM 1 0.242324 0.214978
O=C HNRP 1 0.144726 0.310857
O=C HNCO 1 0.144726 0.310857
O=C HNR 1 0.144726 0.310857
O=C HOR 1 0.144726 0.310857
CR C5A 1 0.351014 0.093557
CR NPYL 1 0.322505 0.125520
CR C5B 1 0.351014 0.093557
CR CB 1 0.346773 0.110698
CR NRP 1 0.334087 0.187114
CR OR 1 0.326960 0.163176
CR CR 1 0.338541 0.041840
CR NC=O 1 0.334087 0.187114
CR C=C 1 0.355469 0.109105
CR C=O 1 0.347450 0.138768
CR HCMM 1 0.286869 0.062059
CR HNRP 1 0.189271 0.089737
CR HNCO 1 0.189271 0.089737
CR HNR 1 0.189271 0.089737
CR HOR 1 0.189271 0.089737
[ moleculetype ]
; Name nrexcl
ERM 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 C5A 1 LIG C1 1 -0.3016 12.0110
2 NPYL 1 LIG N1 2 0.0332 14.0067
3 C5B 1 LIG C2 3 -0.1810 12.0110
4 CB 1 LIG C9 4 0.0284 12.0110
5 CB 1 LIG C10 5 -0.1500 12.0110
6 CB 1 LIG C11 6 -0.1500 12.0110
7 CB 1 LIG C12 7 -0.1500 12.0110
8 C5A 1 LIG C13 8 -0.1516 12.0110
9 C5B 1 LIG C14 9 0.0000 12.0110
10 CB 1 LIG C28 10 -0.1435 12.0110
11 CB 1 LIG C29 11 -0.1500 12.0110
12 CB 1 LIG C30 12 -0.1500 12.0110
13 CB 1 LIG C31 13 -0.1500 12.0110
14 CB 1 LIG C32 14 -0.1500 12.0110
15 CB 1 LIG C33 15 -0.1500 12.0110
16 O=C 1 LIG O1 16 -0.5700 15.9994
17 NRP 1 LIG N2 17 -0.9590 14.0067
18 OR 1 LIG O2 18 -0.5600 15.9994
19 CR 1 LIG C3 19 0.1810 12.0110
20 NC=O 1 LIG N3 20 -0.7301 14.0067
21 O=C 1 LIG O3 21 -0.5700 15.9994
22 CR 1 LIG C4 22 0.6412 12.0110
23 NC=O 1 LIG N4 23 -0.6602 14.0067
24 O=C 1 LIG O4 24 -0.5700 15.9994
25 CR 1 LIG C5 25 0.5030 12.0110
26 NC=O 1 LIG N5 26 -0.6602 14.0067
27 OR 1 LIG O5 27 -0.6800 15.9994
28 CR 1 LIG C6 28 0.1992 12.0110
29 C=C 1 LIG C7 29 -0.2882 12.0110
30 C=C 1 LIG C8 30 -0.1666 12.0110
31 CR 1 LIG C15 31 0.5030 12.0110
32 C=O 1 LIG C16 32 0.5690 12.0110
33 CR 1 LIG C17 33 0.6411 12.0110
34 C=O 1 LIG C18 34 0.5690 12.0110
35 CR 1 LIG C19 35 0.3611 12.0110
36 C=O 1 LIG C20 36 0.5690 12.0110
37 CR 1 LIG C21 37 0.3001 12.0110
38 CR 1 LIG C22 38 0.0000 12.0110
39 CR 1 LIG C23 39 0.0000 12.0110
40 CR 1 LIG C24 40 0.3001 12.0110
41 CR 1 LIG C25 41 0.8601 12.0110
42 CR 1 LIG C26 42 0.0000 12.0110
43 CR 1 LIG C27 43 0.1435 12.0110
44 HCMM 1 LIG H1 44 0.1500 1.0079
45 HNRP 1 LIG H2 45 0.4500 1.0079
46 HCMM 1 LIG H32 46 0.0000 1.0079
47 HCMM 1 LIG H33 47 0.0000 1.0079
48 HNCO 1 LIG HN3 48 0.3700 1.0079
49 HCMM 1 LIG H4 49 0.0000 1.0079
50 HCMM 1 LIG H52 50 0.0000 1.0079
51 HCMM 1 LIG H53 51 0.0000 1.0079
52 HCMM 1 LIG H6 52 0.0000 1.0079
53 HCMM 1 LIG H7 53 0.1500 1.0079
54 HCMM 1 LIG H10 54 0.1500 1.0079
55 HCMM 1 LIG H11 55 0.1500 1.0079
56 HCMM 1 LIG H12 56 0.1500 1.0079
57 HCMM 1 LIG H19 57 0.0000 1.0079
58 HCMM 1 LIG H212 58 0.0000 1.0079
59 HCMM 1 LIG H213 59 0.0000 1.0079
60 HCMM 1 LIG H222 60 0.0000 1.0079
61 HCMM 1 LIG H223 61 0.0000 1.0079
62 HCMM 1 LIG H232 62 0.0000 1.0079
63 HCMM 1 LIG H233 63 0.0000 1.0079
64 HCMM 1 LIG H24 64 0.0000 1.0079
65 HCMM 1 LIG H272 65 0.0000 1.0079
66 HCMM 1 LIG H273 66 0.0000 1.0079
67 HCMM 1 LIG H29 67 0.1500 1.0079
68 HCMM 1 LIG H30 68 0.1500 1.0079
69 HCMM 1 LIG H31 69 0.1500 1.0079
70 HCMM 1 LIG H321 70 0.1500 1.0079
71 HCMM 1 LIG H331 71 0.1500 1.0079
72 HNR 1 LIG HN1 72 0.2700 1.0079
73 HCMM 1 LIG H151 73 0.0000 1.0079
74 HCMM 1 LIG H152 74 0.0000 1.0079
75 HCMM 1 LIG H153 75 0.0000 1.0079
76 HOR 1 LIG HO5 76 0.4000 1.0079
77 HCMM 1 LIG H261 77 0.0000 1.0079
78 HCMM 1 LIG H262 78 0.0000 1.0079
79 HCMM 1 LIG H263 79 -0.0000 1.0079
[ bonds ]
; ai aj fu b0 kb, b0 kb
1 2 1 0.13640 379454.5 0.13640 379454.5
1 3 1 0.13770 428655.8 0.13770 428655.8
2 8 1 0.13640 379454.5 0.13640 379454.5
16 32 1 0.12220 779866.6 0.12220 779866.6
3 19 1 0.14690 272080.5 0.14690 272080.5
3 9 1 0.14180 259734.4 0.14180 259734.4
17 22 1 0.14800 231490.7 0.14800 231490.7
17 25 1 0.14800 231490.7 0.14800 231490.7
17 31 1 0.14800 231490.7 0.14800 231490.7
18 33 1 0.14180 303937.5 0.14180 303937.5
18 41 1 0.14180 303937.5 0.14180 303937.5
19 22 1 0.15080 256422.3 0.15080 256422.3
20 32 1 0.13690 351030.1 0.13690 351030.1
20 33 1 0.14360 280872.8 0.14360 280872.8
21 34 1 0.12220 779866.6 0.12220 779866.6
22 30 1 0.14820 273344.9 0.14820 273344.9
23 34 1 0.13690 351030.1 0.13690 351030.1
23 35 1 0.14360 280872.8 0.14360 280872.8
23 41 1 0.14360 280872.8 0.14360 280872.8
24 36 1 0.12220 779866.6 0.12220 779866.6
25 28 1 0.15080 256422.3 0.15080 256422.3
26 36 1 0.13690 351030.1 0.13690 351030.1
26 37 1 0.14360 280872.8 0.14360 280872.8
26 40 1 0.14360 280872.8 0.14360 280872.8
27 41 1 0.14180 303937.5 0.14180 303937.5
28 29 1 0.14820 273344.9 0.14820 273344.9
28 32 1 0.14920 252327.8 0.14920 252327.8
29 30 1 0.13330 572403.8 0.13330 572403.8
30 4 1 0.14490 301528.3 0.14490 301528.3
4 5 1 0.13740 335613.7 0.13740 335613.7
4 9 1 0.13790 371023.7 0.13790 371023.7
5 6 1 0.13740 335613.7 0.13740 335613.7
6 7 1 0.13740 335613.7 0.13740 335613.7
7 8 1 0.13720 367048.9 0.13720 367048.9
8 9 1 0.13770 428655.8 0.13770 428655.8
33 34 1 0.14920 252327.8 0.14920 252327.8
33 42 1 0.15080 256422.3 0.15080 256422.3
35 36 1 0.14920 252327.8 0.14920 252327.8
35 43 1 0.15080 256422.3 0.15080 256422.3
37 38 1 0.15080 256422.3 0.15080 256422.3
38 39 1 0.15080 256422.3 0.15080 256422.3
39 40 1 0.15080 256422.3 0.15080 256422.3
40 41 1 0.15080 256422.3 0.15080 256422.3
43 10 1 0.14860 298517.5 0.14860 298517.5
10 11 1 0.13740 335613.7 0.13740 335613.7
10 15 1 0.13740 335613.7 0.13740 335613.7
11 12 1 0.13740 335613.7 0.13740 335613.7
12 13 1 0.13740 335613.7 0.13740 335613.7
13 14 1 0.13740 335613.7 0.13740 335613.7
14 15 1 0.13740 335613.7 0.13740 335613.7
44 1 1 0.10800 333084.1 0.10800 333084.1
45 17 1 0.10280 371144.2 0.10280 371144.2
46 19 1 0.10930 287014.9 0.10930 287014.9
47 19 1 0.10930 287014.9 0.10930 287014.9
48 20 1 0.10150 401254.8 0.10150 401254.8
49 22 1 0.10930 287014.9 0.10930 287014.9
50 25 1 0.10930 287014.9 0.10930 287014.9
51 25 1 0.10930 287014.9 0.10930 287014.9
52 28 1 0.10930 287014.9 0.10930 287014.9
53 29 1 0.10830 311344.8 0.10830 311344.8
54 5 1 0.10840 319534.6 0.10840 319534.6
55 6 1 0.10840 319534.6 0.10840 319534.6
56 7 1 0.10840 319534.6 0.10840 319534.6
57 35 1 0.10930 287014.9 0.10930 287014.9
58 37 1 0.10930 287014.9 0.10930 287014.9
59 37 1 0.10930 287014.9 0.10930 287014.9
60 38 1 0.10930 287014.9 0.10930 287014.9
61 38 1 0.10930 287014.9 0.10930 287014.9
62 39 1 0.10930 287014.9 0.10930 287014.9
63 39 1 0.10930 287014.9 0.10930 287014.9
64 40 1 0.10930 287014.9 0.10930 287014.9
65 43 1 0.10930 287014.9 0.10930 287014.9
66 43 1 0.10930 287014.9 0.10930 287014.9
67 11 1 0.10840 319534.6 0.10840 319534.6
68 12 1 0.10840 319534.6 0.10840 319534.6
69 13 1 0.10840 319534.6 0.10840 319534.6
70 14 1 0.10840 319534.6 0.10840 319534.6
71 15 1 0.10840 319534.6 0.10840 319534.6
72 2 1 0.10120 428294.3 0.10120 428294.3
73 31 1 0.10930 287014.9 0.10930 287014.9
74 31 1 0.10930 287014.9 0.10930 287014.9
75 31 1 0.10930 287014.9 0.10930 287014.9
76 27 1 0.09720 469365.3 0.09720 469365.3
77 42 1 0.10930 287014.9 0.10930 287014.9
78 42 1 0.10930 287014.9 0.10930 287014.9
79 42 1 0.10930 287014.9 0.10930 287014.9
[ pairs ]
; ai aj fu
1 7 1
1 4 1
1 22 1
1 46 1
1 47 1
2 19 1
2 6 1
2 56 1
2 4 1
3 72 1
3 5 1
3 30 1
3 7 1
3 17 1
3 49 1
4 7 1
4 55 1
4 19 1
4 17 1
4 49 1
4 28 1
4 53 1
5 8 1
5 22 1
5 29 1
5 56 1
6 9 1
6 30 1
7 54 1
7 72 1
8 44 1
8 55 1
8 19 1
8 30 1
9 44 1
9 22 1
9 46 1
9 47 1
9 54 1
9 29 1
9 72 1
9 56 1
10 13 1
10 68 1
10 70 1
10 23 1
10 36 1
10 57 1
11 14 1
11 71 1
11 35 1
11 65 1
11 66 1
11 69 1
12 15 1
12 43 1
12 70 1
13 67 1
13 71 1
14 68 1
14 43 1
15 67 1
15 35 1
15 65 1
15 66 1
15 69 1
16 33 1
16 48 1
16 25 1
16 29 1
16 52 1
17 46 1
17 47 1
17 29 1
17 32 1
17 52 1
18 32 1
18 48 1
18 21 1
18 77 1
18 78 1
18 79 1
18 35 1
18 76 1
18 26 1
18 39 1
18 64 1
19 44 1
19 25 1
19 31 1
19 45 1
19 29 1
20 25 1
20 29 1
20 52 1
20 41 1
20 21 1
20 23 1
20 77 1
20 78 1
20 79 1
21 35 1
21 41 1
21 42 1
22 28 1
22 50 1
22 51 1
22 73 1
22 74 1
22 75 1
22 53 1
23 42 1
23 24 1
23 26 1
23 65 1
23 66 1
23 76 1
23 39 1
23 64 1
24 37 1
24 40 1
24 43 1
24 57 1
25 30 1
25 49 1
25 73 1
25 74 1
25 75 1
25 53 1
26 43 1
26 57 1
26 60 1
26 61 1
26 62 1
26 63 1
26 27 1
27 33 1
27 34 1
27 35 1
27 39 1
27 64 1
28 31 1
28 45 1
28 33 1
28 48 1
29 50 1
29 51 1
29 49 1
30 54 1
30 31 1
30 45 1
30 46 1
30 47 1
30 32 1
30 52 1
31 49 1
31 50 1
31 51 1
32 34 1
32 42 1
32 50 1
32 51 1
32 53 1
33 40 1
33 35 1
34 36 1
34 43 1
34 57 1
34 40 1
34 48 1
34 77 1
34 78 1
34 79 1
35 40 1
35 37 1
36 38 1
36 58 1
36 59 1
36 39 1
36 41 1
36 64 1
36 65 1
36 66 1
37 41 1
37 64 1
37 62 1
37 63 1
38 41 1
38 64 1
39 58 1
39 59 1
40 58 1
40 59 1
40 60 1
40 61 1
40 76 1
41 42 1
41 43 1
41 57 1
41 62 1
41 63 1
42 48 1
43 67 1
43 71 1
44 72 1
45 49 1
45 50 1
45 51 1
45 73 1
45 74 1
45 75 1
46 49 1
47 49 1
50 52 1
51 52 1
52 53 1
54 55 1
55 56 1
57 65 1
57 66 1
58 60 1
58 61 1
59 60 1
59 61 1
60 62 1
60 63 1
61 62 1
61 63 1
62 64 1
63 64 1
67 68 1
68 69 1
69 70 1
70 71 1
[ angles ]
; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub
2 1 3 1 107.2550 489.59 107.2550 489.59
2 1 44 1 121.1270 371.56 121.1270 371.56
3 1 44 1 131.7210 347.47 131.7210 347.47
1 2 8 1 109.5990 693.74 109.5990 693.74
1 2 72 1 127.7700 331.82 127.7700 331.82
8 2 72 1 127.7700 331.82 127.7700 331.82
1 3 9 1 108.2390 521.51 108.2390 521.51
1 3 19 1 128.0410 467.31 128.0410 467.31
9 3 19 1 128.0610 461.29 128.0610 461.29
5 4 9 1 112.5670 254.73 112.5670 254.73
5 4 30 1 119.6950 428.78 119.6950 428.78
9 4 30 1 119.6950 428.78 119.6950 428.78
4 5 6 1 119.9770 402.88 119.9770 402.88
4 5 54 1 120.5710 339.05 120.5710 339.05
6 5 54 1 120.5710 339.05 120.5710 339.05
5 6 7 1 119.9770 402.88 119.9770 402.88
5 6 55 1 120.5710 339.05 120.5710 339.05
7 6 55 1 120.5710 339.05 120.5710 339.05
6 7 8 1 111.2430 287.86 111.2430 287.86
6 7 56 1 120.5710 339.05 120.5710 339.05
8 7 56 1 121.2380 422.75 121.2380 422.75
2 8 7 1 132.0460 608.83 132.0460 608.83
2 8 9 1 107.2550 489.59 107.2550 489.59
7 8 9 1 122.8810 408.90 122.8810 408.90
3 9 4 1 136.0870 514.29 136.0870 514.29
3 9 8 1 108.2390 521.51 108.2390 521.51
4 9 8 1 117.9660 545.60 117.9660 545.60
11 10 15 1 119.9770 402.88 119.9770 402.88
11 10 43 1 120.4190 483.57 120.4190 483.57
15 10 43 1 120.4190 483.57 120.4190 483.57
10 11 12 1 119.9770 402.88 119.9770 402.88
10 11 67 1 120.5710 339.05 120.5710 339.05
12 11 67 1 120.5710 339.05 120.5710 339.05
11 12 13 1 119.9770 402.88 119.9770 402.88
11 12 68 1 120.5710 339.05 120.5710 339.05
13 12 68 1 120.5710 339.05 120.5710 339.05
12 13 14 1 119.9770 402.88 119.9770 402.88
12 13 69 1 120.5710 339.05 120.5710 339.05
14 13 69 1 120.5710 339.05 120.5710 339.05
13 14 15 1 119.9770 402.88 119.9770 402.88
13 14 70 1 120.5710 339.05 120.5710 339.05
15 14 70 1 120.5710 339.05 120.5710 339.05
10 15 14 1 119.9770 402.88 119.9770 402.88
10 15 71 1 120.5710 339.05 120.5710 339.05
14 15 71 1 120.5710 339.05 120.5710 339.05
22 17 25 1 112.2510 519.10 112.2510 519.10
22 17 31 1 112.2510 519.10 112.2510 519.10
22 17 45 1 111.2060 346.87 111.2060 346.87
25 17 31 1 112.2510 519.10 112.2510 519.10
25 17 45 1 111.2060 346.87 111.2060 346.87
31 17 45 1 111.2060 346.87 111.2060 346.87
33 18 41 1 106.9260 720.84 106.9260 720.84
3 19 22 1 111.0640 594.98 111.0640 594.98
3 19 46 1 110.4570 374.58 110.4570 374.58
3 19 47 1 110.4570 374.58 110.4570 374.58
22 19 46 1 110.5490 383.00 110.5490 383.00
22 19 47 1 110.5490 383.00 110.5490 383.00
46 19 47 1 108.8360 310.74 108.8360 310.74
32 20 33 1 119.6000 494.41 119.6000 494.41
32 20 48 1 120.2770 346.27 120.2770 346.27
33 20 48 1 120.0660 332.42 120.0660 332.42
17 22 19 1 106.4930 710.01 106.4930 710.01
17 22 30 1 111.8170 641.95 111.8170 641.95
17 22 49 1 106.2240 525.13 106.2240 525.13
19 22 30 1 109.4450 443.23 109.4450 443.23
19 22 49 1 110.5490 383.00 110.5490 383.00
30 22 49 1 110.2920 380.59 110.2920 380.59
34 23 35 1 119.6000 494.41 119.6000 494.41
34 23 41 1 119.6000 494.41 119.6000 494.41
35 23 41 1 117.9090 672.67 117.9090 672.67
17 25 28 1 106.4930 710.01 106.4930 710.01
17 25 50 1 106.2240 525.13 106.2240 525.13
17 25 51 1 106.2240 525.13 106.2240 525.13
28 25 50 1 110.5490 383.00 110.5490 383.00
28 25 51 1 110.5490 383.00 110.5490 383.00
50 25 51 1 108.8360 310.74 108.8360 310.74
36 26 37 1 119.6000 494.41 119.6000 494.41
36 26 40 1 119.6000 494.41 119.6000 494.41
37 26 40 1 117.9090 672.67 117.9090 672.67
41 27 76 1 106.5030 477.55 106.5030 477.55
25 28 29 1 109.4450 443.23 109.4450 443.23
25 28 32 1 107.5170 467.91 107.5170 467.91
25 28 52 1 110.5490 383.00 110.5490 383.00
29 28 32 1 104.8290 401.67 104.8290 401.67
29 28 52 1 110.2920 380.59 110.2920 380.59
32 28 52 1 108.3850 391.44 108.3850 391.44
28 29 30 1 122.1410 404.68 122.1410 404.68
28 29 53 1 120.1080 268.59 120.1080 268.59
30 29 53 1 121.0040 322.18 121.0040 322.18
4 30 22 1 116.0640 434.19 116.0640 434.19
4 30 29 1 117.5080 360.12 117.5080 360.12
22 30 29 1 122.1410 404.68 122.1410 404.68
17 31 73 1 106.2240 525.13 106.2240 525.13
17 31 74 1 106.2240 525.13 106.2240 525.13
17 31 75 1 106.2240 525.13 106.2240 525.13
73 31 74 1 108.8360 310.74 108.8360 310.74
73 31 75 1 108.8360 310.74 108.8360 310.74
74 31 75 1 108.8360 310.74 108.8360 310.74
16 32 20 1 127.1520 546.20 127.1520 546.20
16 32 28 1 124.4100 564.87 124.4100 564.87
20 32 28 1 112.7350 592.57 112.7350 592.57
18 33 20 1 108.5680 862.36 108.5680 862.36
18 33 34 1 104.1120 317.97 104.1120 317.97
18 33 42 1 108.1330 597.39 108.1330 597.39
20 33 34 1 102.6550 381.80 102.6550 381.80
20 33 42 1 109.9600 632.32 109.9600 632.32
34 33 42 1 107.5170 467.91 107.5170 467.91
21 34 23 1 127.1520 546.20 127.1520 546.20
21 34 33 1 124.4100 564.87 124.4100 564.87
23 34 33 1 112.7350 592.57 112.7350 592.57
23 35 36 1 102.6550 381.80 102.6550 381.80
23 35 43 1 109.9600 632.32 109.9600 632.32
23 35 57 1 107.6460 445.64 107.6460 445.64
36 35 43 1 107.5170 467.91 107.5170 467.91
36 35 57 1 108.3850 391.44 108.3850 391.44
43 35 57 1 110.5490 383.00 110.5490 383.00
24 36 26 1 127.1520 546.20 127.1520 546.20
24 36 35 1 124.4100 564.87 124.4100 564.87
26 36 35 1 112.7350 592.57 112.7350 592.57
26 37 38 1 109.9600 632.32 109.9600 632.32
26 37 58 1 107.6460 445.64 107.6460 445.64
26 37 59 1 107.6460 445.64 107.6460 445.64
38 37 58 1 110.5490 383.00 110.5490 383.00
38 37 59 1 110.5490 383.00 110.5490 383.00
58 37 59 1 108.8360 310.74 108.8360 310.74
37 38 39 1 109.6080 512.48 109.6080 512.48
37 38 60 1 110.5490 383.00 110.5490 383.00
37 38 61 1 110.5490 383.00 110.5490 383.00
39 38 60 1 110.5490 383.00 110.5490 383.00
39 38 61 1 110.5490 383.00 110.5490 383.00
60 38 61 1 108.8360 310.74 108.8360 310.74
38 39 40 1 109.6080 512.48 109.6080 512.48
38 39 62 1 110.5490 383.00 110.5490 383.00
38 39 63 1 110.5490 383.00 110.5490 383.00
40 39 62 1 110.5490 383.00 110.5490 383.00
40 39 63 1 110.5490 383.00 110.5490 383.00
62 39 63 1 108.8360 310.74 108.8360 310.74
26 40 39 1 109.9600 632.32 109.9600 632.32
26 40 41 1 109.9600 632.32 109.9600 632.32
26 40 64 1 107.6460 445.64 107.6460 445.64
39 40 41 1 109.6080 512.48 109.6080 512.48
39 40 64 1 110.5490 383.00 110.5490 383.00
41 40 64 1 110.5490 383.00 110.5490 383.00
18 41 23 1 108.5680 862.36 108.5680 862.36
18 41 27 1 111.3680 696.15 111.3680 696.15
18 41 40 1 108.1330 597.39 108.1330 597.39
23 41 27 1 108.5680 862.36 108.5680 862.36
23 41 40 1 109.9600 632.32 109.9600 632.32
27 41 40 1 108.1330 597.39 108.1330 597.39
33 42 77 1 110.5490 383.00 110.5490 383.00
33 42 78 1 110.5490 383.00 110.5490 383.00
33 42 79 1 110.5490 383.00 110.5490 383.00
77 42 78 1 108.8360 310.74 108.8360 310.74
77 42 79 1 108.8360 310.74 108.8360 310.74
78 42 79 1 108.8360 310.74 108.8360 310.74
10 43 35 1 108.6170 455.27 108.6170 455.27
10 43 65 1 109.4910 377.58 109.4910 377.58
10 43 66 1 109.4910 377.58 109.4910 377.58
35 43 65 1 110.5490 383.00 110.5490 383.00
35 43 66 1 110.5490 383.00 110.5490 383.00
65 43 66 1 108.8360 310.74 108.8360 310.74
[ dihedrals ]
; ai aj ak al fu phi0 kphi mult phi0 kphi mult
1 2 8 7 9 180.00 8.3680 2 180.00 8.3680 2
1 2 8 9 9 180.00 8.3680 2 180.00 8.3680 2
1 3 9 4 9 180.00 14.6440 2 180.00 14.6440 2
1 3 9 8 9 180.00 14.6440 2 180.00 14.6440 2
2 1 3 9 9 180.00 14.6440 2 180.00 14.6440 2
2 1 3 19 9 180.00 14.6440 2 180.00 14.6440 2
2 8 7 6 9 180.00 14.6440 2 180.00 14.6440 2
2 8 7 56 9 180.00 14.6440 2 180.00 14.6440 2
2 8 9 3 9 180.00 14.6440 2 180.00 14.6440 2
2 8 9 4 9 180.00 14.6440 2 180.00 14.6440 2
3 1 2 8 9 180.00 8.3680 2 180.00 8.3680 2
3 1 2 72 9 180.00 8.3680 2 180.00 8.3680 2
3 9 4 5 9 180.00 14.6440 2 180.00 14.6440 2
3 9 4 30 9 180.00 14.6440 2 180.00 14.6440 2
3 9 8 7 9 180.00 14.6440 2 180.00 14.6440 2
3 19 22 17 9 0.00 0.6276 3 0.00 0.6276 3
3 19 22 30 9 0.00 0.6276 3 0.00 0.6276 3
3 19 22 49 9 0.00 0.6276 3 0.00 0.6276 3
4 5 6 7 9 180.00 14.6440 2 180.00 14.6440 2
4 5 6 55 9 180.00 14.6440 2 180.00 14.6440 2
4 9 3 19 9 180.00 14.6440 2 180.00 14.6440 2
4 9 8 7 9 180.00 14.6440 2 180.00 14.6440 2
4 30 29 28 9 180.00 3.7656 2 180.00 3.7656 2
4 30 29 53 9 180.00 3.7656 2 180.00 3.7656 2
5 4 9 8 9 180.00 14.6440 2 180.00 14.6440 2
5 4 30 22 9 180.00 4.1840 2 180.00 4.1840 2
5 4 30 29 9 180.00 4.1840 2 180.00 4.1840 2
5 6 7 8 9 180.00 14.6440 2 180.00 14.6440 2
5 6 7 56 9 180.00 14.6440 2 180.00 14.6440 2
6 5 4 9 9 180.00 14.6440 2 180.00 14.6440 2
6 5 4 30 9 180.00 14.6440 2 180.00 14.6440 2
6 7 8 9 9 180.00 14.6440 2 180.00 14.6440 2
7 6 5 54 9 180.00 14.6440 2 180.00 14.6440 2
7 8 2 72 9 180.00 8.3680 2 180.00 8.3680 2
8 2 1 44 9 180.00 8.3680 2 180.00 8.3680 2
8 7 6 55 9 180.00 14.6440 2 180.00 14.6440 2
8 9 3 19 9 180.00 14.6440 2 180.00 14.6440 2
8 9 4 30 9 180.00 14.6440 2 180.00 14.6440 2
9 3 1 44 9 180.00 14.6440 2 180.00 14.6440 2
9 4 5 54 9 180.00 14.6440 2 180.00 14.6440 2
9 4 30 22 9 180.00 4.1840 2 180.00 4.1840 2
9 4 30 29 9 180.00 4.1840 2 180.00 4.1840 2
9 8 2 72 9 180.00 8.3680 2 180.00 8.3680 2
9 8 7 56 9 180.00 14.6440 2 180.00 14.6440 2
10 11 12 13 9 180.00 14.6440 2 180.00 14.6440 2
10 11 12 68 9 180.00 14.6440 2 180.00 14.6440 2
10 15 14 13 9 180.00 14.6440 2 180.00 14.6440 2
10 15 14 70 9 180.00 14.6440 2 180.00 14.6440 2
10 43 35 23 9 0.00 0.6276 3 0.00 0.6276 3
10 43 35 36 9 0.00 0.6276 3 0.00 0.6276 3
10 43 35 57 9 0.00 0.8159 3 0.00 0.8159 3
11 10 15 14 9 180.00 14.6440 2 180.00 14.6440 2
11 10 15 71 9 180.00 14.6440 2 180.00 14.6440 2
11 10 43 35 9 180.00 0.9414 2 180.00 0.9414 2
11 10 43 65 9 180.00 -0.8786 2 180.00 -0.8786 2
11 10 43 65 9 0.00 0.8201 3 0.00 0.8201 3
11 10 43 66 9 180.00 -0.8786 2 180.00 -0.8786 2
11 10 43 66 9 0.00 0.8201 3 0.00 0.8201 3
11 12 13 14 9 180.00 14.6440 2 180.00 14.6440 2
11 12 13 69 9 180.00 14.6440 2 180.00 14.6440 2
12 11 10 15 9 180.00 14.6440 2 180.00 14.6440 2
12 11 10 43 9 180.00 14.6440 2 180.00 14.6440 2
12 13 14 15 9 180.00 14.6440 2 180.00 14.6440 2
12 13 14 70 9 180.00 14.6440 2 180.00 14.6440 2
13 12 11 67 9 180.00 14.6440 2 180.00 14.6440 2
13 14 15 71 9 180.00 14.6440 2 180.00 14.6440 2
14 13 12 68 9 180.00 14.6440 2 180.00 14.6440 2
14 15 10 43 9 180.00 14.6440 2 180.00 14.6440 2
15 10 11 67 9 180.00 14.6440 2 180.00 14.6440 2
15 10 43 35 9 180.00 0.9414 2 180.00 0.9414 2
15 10 43 65 9 180.00 -0.8786 2 180.00 -0.8786 2
15 10 43 65 9 0.00 0.8201 3 0.00 0.8201 3
15 10 43 66 9 180.00 -0.8786 2 180.00 -0.8786 2
15 10 43 66 9 0.00 0.8201 3 0.00 0.8201 3
15 14 13 69 9 180.00 14.6440 2 180.00 14.6440 2
16 32 20 33 9 0.00 -0.6694 1 0.00 -0.6694 1
16 32 20 33 9 180.00 13.1670 2 180.00 13.1670 2
16 32 20 33 9 0.00 -0.3054 3 0.00 -0.3054 3
16 32 20 48 9 0.00 3.0041 1 0.00 3.0041 1
16 32 20 48 9 180.00 10.4056 2 180.00 10.4056 2
16 32 20 48 9 0.00 -0.9498 3 0.00 -0.9498 3
16 32 28 25 9 0.00 1.7238 1 0.00 1.7238 1
16 32 28 25 9 180.00 0.2929 2 180.00 0.2929 2
16 32 28 25 9 0.00 0.6820 3 0.00 0.6820 3
16 32 28 29 9 0.00 -1.5857 1 0.00 -1.5857 1
16 32 28 29 9 180.00 0.2343 2 180.00 0.2343 2
16 32 28 29 9 0.00 1.1757 3 0.00 1.1757 3
16 32 28 52 9 0.00 1.3807 1 0.00 1.3807 1
16 32 28 52 9 180.00 -2.9455 2 180.00 -2.9455 2
16 32 28 52 9 0.00 0.6443 3 0.00 0.6443 3
17 22 19 46 9 0.00 1.4477 1 0.00 1.4477 1
17 22 19 46 9 180.00 -1.1088 2 180.00 -1.1088 2
17 22 19 46 9 0.00 0.5816 3 0.00 0.5816 3
17 22 19 47 9 0.00 1.4477 1 0.00 1.4477 1
17 22 19 47 9 180.00 -1.1088 2 180.00 -1.1088 2
17 22 19 47 9 0.00 0.5816 3 0.00 0.5816 3
17 22 30 29 9 0.00 -1.3598 3 0.00 -1.3598 3
17 25 28 29 9 0.00 0.6276 3 0.00 0.6276 3
17 25 28 32 9 0.00 0.6276 3 0.00 0.6276 3
17 25 28 52 9 0.00 1.4477 1 0.00 1.4477 1
17 25 28 52 9 180.00 -1.1088 2 180.00 -1.1088 2
17 25 28 52 9 0.00 0.5816 3 0.00 0.5816 3
18 33 20 32 9 0.00 2.0920 3 0.00 2.0920 3
18 33 20 48 9 0.00 0.6276 3 0.00 0.6276 3
18 33 34 21 9 0.00 -0.8284 1 0.00 -0.8284 1
18 33 34 21 9 180.00 1.5272 2 180.00 1.5272 2
18 33 34 21 9 0.00 -0.2929 3 0.00 -0.2929 3
18 33 34 23 9 180.00 0.8368 2 180.00 0.8368 2
18 33 34 23 9 0.00 0.6276 3 0.00 0.6276 3
18 33 42 77 9 0.00 -1.3682 1 0.00 -1.3682 1
18 33 42 77 9 180.00 2.2426 2 180.00 2.2426 2
18 33 42 77 9 0.00 0.5858 3 0.00 0.5858 3
18 33 42 78 9 0.00 -1.3682 1 0.00 -1.3682 1
18 33 42 78 9 180.00 2.2426 2 180.00 2.2426 2
18 33 42 78 9 0.00 0.5858 3 0.00 0.5858 3
18 33 42 79 9 0.00 -1.3682 1 0.00 -1.3682 1
18 33 42 79 9 180.00 2.2426 2 180.00 2.2426 2
18 33 42 79 9 0.00 0.5858 3 0.00 0.5858 3
18 41 23 34 9 0.00 2.0920 3 0.00 2.0920 3
18 41 23 35 9 0.00 0.6276 3 0.00 0.6276 3
18 41 27 76 9 0.00 3.1129 1 0.00 3.1129 1
18 41 27 76 9 180.00 -7.1128 2 180.00 -7.1128 2
18 41 27 76 9 0.00 -0.6694 3 0.00 -0.6694 3
18 41 40 26 9 0.00 0.6276 3 0.00 0.6276 3
18 41 40 39 9 0.00 -1.4393 1 0.00 -1.4393 1
18 41 40 39 9 180.00 3.6777 2 180.00 3.6777 2
18 41 40 39 9 0.00 0.9958 3 0.00 0.9958 3
18 41 40 64 9 0.00 -1.3682 1 0.00 -1.3682 1
18 41 40 64 9 180.00 2.2426 2 180.00 2.2426 2
18 41 40 64 9 0.00 0.5858 3 0.00 0.5858 3
19 3 1 44 9 180.00 14.6440 2 180.00 14.6440 2
19 22 17 25 9 0.00 0.5230 3 0.00 0.5230 3
19 22 17 31 9 0.00 0.5230 3 0.00 0.5230 3
19 22 17 45 9 0.00 0.3891 3 0.00 0.3891 3
19 22 30 29 9 0.00 -1.0334 1 0.00 -1.0334 1
19 22 30 29 9 180.00 0.5732 2 180.00 0.5732 2
19 22 30 29 9 0.00 -1.3180 3 0.00 -1.3180 3
20 32 28 25 9 0.00 -1.9414 1 0.00 -1.9414 1
20 32 28 25 9 180.00 2.3263 2 180.00 2.3263 2
20 32 28 25 9 0.00 2.9037 3 0.00 2.9037 3
20 32 28 29 9 180.00 0.8368 2 180.00 0.8368 2
20 32 28 29 9 0.00 0.6276 3 0.00 0.6276 3
20 32 28 52 9 0.00 -0.8619 1 0.00 -0.8619 1
20 32 28 52 9 180.00 1.4477 2 180.00 1.4477 2
20 32 28 52 9 0.00 0.1799 3 0.00 0.1799 3
20 33 18 41 9 0.00 0.4184 3 0.00 0.4184 3
20 33 34 21 9 0.00 0.7071 1 0.00 0.7071 1
20 33 34 21 9 180.00 5.7990 2 180.00 5.7990 2
20 33 34 21 9 0.00 4.4894 3 0.00 4.4894 3
20 33 34 23 9 0.00 1.1464 1 0.00 1.1464 1
20 33 34 23 9 0.00 3.7530 3 0.00 3.7530 3
20 33 42 77 9 0.00 0.8912 3 0.00 0.8912 3
20 33 42 78 9 0.00 0.8912 3 0.00 0.8912 3
20 33 42 79 9 0.00 0.8912 3 0.00 0.8912 3
21 34 23 35 9 0.00 -0.6694 1 0.00 -0.6694 1
21 34 23 35 9 180.00 13.1670 2 180.00 13.1670 2
21 34 23 35 9 0.00 -0.3054 3 0.00 -0.3054 3
21 34 23 41 9 0.00 -0.6694 1 0.00 -0.6694 1
21 34 23 41 9 180.00 13.1670 2 180.00 13.1670 2
21 34 23 41 9 0.00 -0.3054 3 0.00 -0.3054 3
21 34 33 42 9 0.00 1.7238 1 0.00 1.7238 1
21 34 33 42 9 180.00 0.2929 2 180.00 0.2929 2
21 34 33 42 9 0.00 0.6820 3 0.00 0.6820 3
22 17 25 28 9 0.00 0.5230 3 0.00 0.5230 3
22 17 25 50 9 0.00 0.5146 3 0.00 0.5146 3
22 17 25 51 9 0.00 0.5146 3 0.00 0.5146 3
22 17 31 73 9 0.00 0.5146 3 0.00 0.5146 3
22 17 31 74 9 0.00 0.5146 3 0.00 0.5146 3
22 17 31 75 9 0.00 0.5146 3 0.00 0.5146 3
22 30 29 28 9 0.00 -0.8452 1 0.00 -0.8452 1
22 30 29 28 9 180.00 25.1040 2 180.00 25.1040 2
22 30 29 53 9 180.00 25.1040 2 180.00 25.1040 2
23 34 33 42 9 0.00 -1.9414 1 0.00 -1.9414 1
23 34 33 42 9 180.00 2.3263 2 180.00 2.3263 2
23 34 33 42 9 0.00 2.9037 3 0.00 2.9037 3
23 35 36 24 9 0.00 0.7071 1 0.00 0.7071 1
23 35 36 24 9 180.00 5.7990 2 180.00 5.7990 2
23 35 36 24 9 0.00 4.4894 3 0.00 4.4894 3
23 35 36 26 9 0.00 1.1464 1 0.00 1.1464 1
23 35 36 26 9 0.00 3.7530 3 0.00 3.7530 3
23 35 43 65 9 0.00 0.8912 3 0.00 0.8912 3
23 35 43 66 9 0.00 0.8912 3 0.00 0.8912 3
23 41 18 33 9 0.00 0.4184 3 0.00 0.4184 3
23 41 27 76 9 0.00 0.4184 3 0.00 0.4184 3
23 41 40 26 9 0.00 0.6276 3 0.00 0.6276 3
23 41 40 39 9 0.00 0.6276 3 0.00 0.6276 3
23 41 40 64 9 0.00 0.8912 3 0.00 0.8912 3
24 36 26 37 9 0.00 -0.6694 1 0.00 -0.6694 1
24 36 26 37 9 180.00 13.1670 2 180.00 13.1670 2
24 36 26 37 9 0.00 -0.3054 3 0.00 -0.3054 3
24 36 26 40 9 0.00 -0.6694 1 0.00 -0.6694 1
24 36 26 40 9 180.00 13.1670 2 180.00 13.1670 2
24 36 26 40 9 0.00 -0.3054 3 0.00 -0.3054 3
24 36 35 43 9 0.00 1.7238 1 0.00 1.7238 1
24 36 35 43 9 180.00 0.2929 2 180.00 0.2929 2
24 36 35 43 9 0.00 0.6820 3 0.00 0.6820 3
24 36 35 57 9 0.00 1.3807 1 0.00 1.3807 1
24 36 35 57 9 180.00 -2.9455 2 180.00 -2.9455 2
24 36 35 57 9 0.00 0.6443 3 0.00 0.6443 3
25 17 22 30 9 0.00 0.5230 3 0.00 0.5230 3
25 17 22 49 9 0.00 0.5146 3 0.00 0.5146 3
25 17 31 73 9 0.00 0.5146 3 0.00 0.5146 3
25 17 31 74 9 0.00 0.5146 3 0.00 0.5146 3
25 17 31 75 9 0.00 0.5146 3 0.00 0.5146 3
25 28 29 30 9 0.00 -1.0334 1 0.00 -1.0334 1
25 28 29 30 9 180.00 0.5732 2 180.00 0.5732 2
25 28 29 30 9 0.00 -1.3180 3 0.00 -1.3180 3
25 28 29 53 9 0.00 0.1548 1 0.00 0.1548 1
25 28 29 53 9 0.00 0.7489 3 0.00 0.7489 3
26 36 35 43 9 0.00 -1.9414 1 0.00 -1.9414 1
26 36 35 43 9 180.00 2.3263 2 180.00 2.3263 2
26 36 35 43 9 0.00 2.9037 3 0.00 2.9037 3
26 36 35 57 9 0.00 -0.8619 1 0.00 -0.8619 1
26 36 35 57 9 180.00 1.4477 2 180.00 1.4477 2
26 36 35 57 9 0.00 0.1799 3 0.00 0.1799 3
26 37 38 39 9 0.00 0.6276 3 0.00 0.6276 3
26 37 38 60 9 0.00 0.8912 3 0.00 0.8912 3
26 37 38 61 9 0.00 0.8912 3 0.00 0.8912 3
26 40 39 38 9 0.00 0.6276 3 0.00 0.6276 3
26 40 39 62 9 0.00 0.8912 3 0.00 0.8912 3
26 40 39 63 9 0.00 0.8912 3 0.00 0.8912 3
26 40 41 27 9 0.00 0.6276 3 0.00 0.6276 3
27 41 18 33 9 0.00 0.4812 1 0.00 0.4812 1
27 41 18 33 9 180.00 -1.4853 2 180.00 -1.4853 2
27 41 18 33 9 0.00 1.5104 3 0.00 1.5104 3
27 41 23 34 9 0.00 2.0920 3 0.00 2.0920 3
27 41 23 35 9 0.00 0.6276 3 0.00 0.6276 3
27 41 40 39 9 0.00 -1.4393 1 0.00 -1.4393 1
27 41 40 39 9 180.00 3.6777 2 180.00 3.6777 2
27 41 40 39 9 0.00 0.9958 3 0.00 0.9958 3
27 41 40 64 9 0.00 -1.3682 1 0.00 -1.3682 1
27 41 40 64 9 180.00 2.2426 2 180.00 2.2426 2
27 41 40 64 9 0.00 0.5858 3 0.00 0.5858 3
28 25 17 31 9 0.00 0.5230 3 0.00 0.5230 3
28 25 17 45 9 0.00 0.3891 3 0.00 0.3891 3
28 32 20 33 9 0.00 1.3556 1 0.00 1.3556 1
28 32 20 33 9 180.00 12.8825 2 180.00 12.8825 2
28 32 20 33 9 0.00 1.0627 3 0.00 1.0627 3
28 32 20 48 9 0.00 -0.6150 1 0.00 -0.6150 1
28 32 20 48 9 180.00 12.1420 2 180.00 12.1420 2
28 32 20 48 9 0.00 2.8075 3 0.00 2.8075 3
29 28 25 50 9 0.00 0.6736 1 0.00 0.6736 1
29 28 25 50 9 180.00 -0.8577 2 180.00 -0.8577 2
29 28 25 50 9 0.00 0.3012 3 0.00 0.3012 3
29 28 25 51 9 0.00 0.6736 1 0.00 0.6736 1
29 28 25 51 9 180.00 -0.8577 2 180.00 -0.8577 2
29 28 25 51 9 0.00 0.3012 3 0.00 0.3012 3
29 30 22 49 9 0.00 1.0502 1 0.00 1.0502 1
29 30 22 49 9 180.00 -0.8577 2 180.00 -0.8577 2
29 30 22 49 9 0.00 -1.1213 3 0.00 -1.1213 3
30 4 5 54 9 180.00 4.1840 2 180.00 4.1840 2
30 22 17 31 9 0.00 0.5230 3 0.00 0.5230 3
30 22 17 45 9 0.00 0.5230 3 0.00 0.5230 3
30 22 19 46 9 0.00 0.6736 1 0.00 0.6736 1
30 22 19 46 9 180.00 -0.8577 2 180.00 -0.8577 2
30 22 19 46 9 0.00 0.3012 3 0.00 0.3012 3
30 22 19 47 9 0.00 0.6736 1 0.00 0.6736 1
30 22 19 47 9 180.00 -0.8577 2 180.00 -0.8577 2
30 22 19 47 9 0.00 0.3012 3 0.00 0.3012 3
30 29 28 32 9 0.00 -1.2050 1 0.00 -1.2050 1
30 29 28 32 9 180.00 -1.0083 2 180.00 -1.0083 2
30 29 28 32 9 0.00 -0.8912 3 0.00 -0.8912 3
30 29 28 52 9 0.00 1.0502 1 0.00 1.0502 1
30 29 28 52 9 180.00 -0.8577 2 180.00 -0.8577 2
30 29 28 52 9 0.00 -1.1213 3 0.00 -1.1213 3
31 17 22 49 9 0.00 0.5146 3 0.00 0.5146 3
31 17 25 50 9 0.00 0.5146 3 0.00 0.5146 3
31 17 25 51 9 0.00 0.5146 3 0.00 0.5146 3
32 20 33 34 9 0.00 6.4852 1 0.00 6.4852 1
32 20 33 34 9 180.00 -5.2886 2 180.00 -5.2886 2
32 20 33 34 9 0.00 3.1254 3 0.00 3.1254 3
32 20 33 42 9 0.00 -2.1464 1 0.00 -2.1464 1
32 20 33 42 9 180.00 1.4518 2 180.00 1.4518 2
32 20 33 42 9 0.00 1.9832 3 0.00 1.9832 3
32 28 25 50 9 0.00 -0.5356 1 0.00 -0.5356 1
32 28 25 50 9 180.00 0.1213 2 180.00 0.1213 2
32 28 25 51 9 0.00 -0.5356 1 0.00 -0.5356 1
32 28 25 51 9 180.00 0.1213 2 180.00 0.1213 2
32 28 29 53 9 0.00 0.1715 1 0.00 0.1715 1
32 28 29 53 9 0.00 0.2552 3 0.00 0.2552 3
33 18 41 40 9 0.00 -1.4267 1 0.00 -1.4267 1
33 18 41 40 9 180.00 1.5816 2 180.00 1.5816 2
33 18 41 40 9 0.00 1.5816 3 0.00 1.5816 3
33 34 23 35 9 0.00 1.3556 1 0.00 1.3556 1
33 34 23 35 9 180.00 12.8825 2 180.00 12.8825 2
33 34 23 35 9 0.00 1.0627 3 0.00 1.0627 3
33 34 23 41 9 0.00 1.3556 1 0.00 1.3556 1
33 34 23 41 9 180.00 12.8825 2 180.00 12.8825 2
33 34 23 41 9 0.00 1.0627 3 0.00 1.0627 3
34 23 35 36 9 0.00 6.4852 1 0.00 6.4852 1
34 23 35 36 9 180.00 -5.2886 2 180.00 -5.2886 2
34 23 35 36 9 0.00 3.1254 3 0.00 3.1254 3
34 23 35 43 9 0.00 -2.1464 1 0.00 -2.1464 1
34 23 35 43 9 180.00 1.4518 2 180.00 1.4518 2
34 23 35 43 9 0.00 1.9832 3 0.00 1.9832 3
34 23 35 57 9 0.00 -4.3932 1 0.00 -4.3932 1
34 23 35 57 9 180.00 2.8493 2 180.00 2.8493 2
34 23 35 57 9 0.00 0.0460 3 0.00 0.0460 3
34 23 41 40 9 0.00 -2.1464 1 0.00 -2.1464 1
34 23 41 40 9 180.00 1.4518 2 180.00 1.4518 2
34 23 41 40 9 0.00 1.9832 3 0.00 1.9832 3
34 33 18 41 9 0.00 0.4184 3 0.00 0.4184 3
34 33 20 48 9 0.00 0.1674 1 0.00 0.1674 1
34 33 20 48 9 180.00 0.5858 2 180.00 0.5858 2
34 33 20 48 9 0.00 0.8410 3 0.00 0.8410 3
34 33 42 77 9 0.00 -0.5356 1 0.00 -0.5356 1
34 33 42 77 9 180.00 0.1213 2 180.00 0.1213 2
34 33 42 78 9 0.00 -0.5356 1 0.00 -0.5356 1
34 33 42 78 9 180.00 0.1213 2 180.00 0.1213 2
34 33 42 79 9 0.00 -0.5356 1 0.00 -0.5356 1
34 33 42 79 9 180.00 0.1213 2 180.00 0.1213 2
35 23 41 40 9 0.00 0.6276 3 0.00 0.6276 3
35 36 26 37 9 0.00 1.3556 1 0.00 1.3556 1
35 36 26 37 9 180.00 12.8825 2 180.00 12.8825 2
35 36 26 37 9 0.00 1.0627 3 0.00 1.0627 3
35 36 26 40 9 0.00 1.3556 1 0.00 1.3556 1
35 36 26 40 9 180.00 12.8825 2 180.00 12.8825 2
35 36 26 40 9 0.00 1.0627 3 0.00 1.0627 3
36 26 37 38 9 0.00 -2.1464 1 0.00 -2.1464 1
36 26 37 38 9 180.00 1.4518 2 180.00 1.4518 2
36 26 37 38 9 0.00 1.9832 3 0.00 1.9832 3
36 26 37 58 9 0.00 -4.3932 1 0.00 -4.3932 1
36 26 37 58 9 180.00 2.8493 2 180.00 2.8493 2
36 26 37 58 9 0.00 0.0460 3 0.00 0.0460 3
36 26 37 59 9 0.00 -4.3932 1 0.00 -4.3932 1
36 26 37 59 9 180.00 2.8493 2 180.00 2.8493 2
36 26 37 59 9 0.00 0.0460 3 0.00 0.0460 3
36 26 40 39 9 0.00 -2.1464 1 0.00 -2.1464 1
36 26 40 39 9 180.00 1.4518 2 180.00 1.4518 2
36 26 40 39 9 0.00 1.9832 3 0.00 1.9832 3
36 26 40 41 9 0.00 -2.1464 1 0.00 -2.1464 1
36 26 40 41 9 180.00 1.4518 2 180.00 1.4518 2
36 26 40 41 9 0.00 1.9832 3 0.00 1.9832 3
36 26 40 64 9 0.00 -4.3932 1 0.00 -4.3932 1
36 26 40 64 9 180.00 2.8493 2 180.00 2.8493 2
36 26 40 64 9 0.00 0.0460 3 0.00 0.0460 3
36 35 23 41 9 0.00 0.6276 3 0.00 0.6276 3
36 35 43 65 9 0.00 -0.5356 1 0.00 -0.5356 1
36 35 43 65 9 180.00 0.1213 2 180.00 0.1213 2
36 35 43 66 9 0.00 -0.5356 1 0.00 -0.5356 1
36 35 43 66 9 180.00 0.1213 2 180.00 0.1213 2
37 26 40 39 9 0.00 0.6276 3 0.00 0.6276 3
37 26 40 41 9 0.00 0.6276 3 0.00 0.6276 3
37 26 40 64 9 0.00 1.6318 3 0.00 1.6318 3
37 38 39 40 9 0.00 0.2134 1 0.00 0.2134 1
37 38 39 40 9 180.00 1.4267 2 180.00 1.4267 2
37 38 39 40 9 0.00 0.6945 3 0.00 0.6945 3
37 38 39 62 9 0.00 1.3389 1 0.00 1.3389 1
37 38 39 62 9 180.00 -1.3180 2 180.00 -1.3180 2
37 38 39 62 9 0.00 0.5523 3 0.00 0.5523 3
37 38 39 63 9 0.00 1.3389 1 0.00 1.3389 1
37 38 39 63 9 180.00 -1.3180 2 180.00 -1.3180 2
37 38 39 63 9 0.00 0.5523 3 0.00 0.5523 3
38 37 26 40 9 0.00 0.6276 3 0.00 0.6276 3
38 39 40 41 9 0.00 0.2134 1 0.00 0.2134 1
38 39 40 41 9 180.00 1.4267 2 180.00 1.4267 2
38 39 40 41 9 0.00 0.6945 3 0.00 0.6945 3
38 39 40 64 9 0.00 1.3389 1 0.00 1.3389 1
38 39 40 64 9 180.00 -1.3180 2 180.00 -1.3180 2
38 39 40 64 9 0.00 0.5523 3 0.00 0.5523 3
39 38 37 58 9 0.00 1.3389 1 0.00 1.3389 1
39 38 37 58 9 180.00 -1.3180 2 180.00 -1.3180 2
39 38 37 58 9 0.00 0.5523 3 0.00 0.5523 3
39 38 37 59 9 0.00 1.3389 1 0.00 1.3389 1
39 38 37 59 9 180.00 -1.3180 2 180.00 -1.3180 2
39 38 37 59 9 0.00 0.5523 3 0.00 0.5523 3
40 26 37 58 9 0.00 1.6318 3 0.00 1.6318 3
40 26 37 59 9 0.00 1.6318 3 0.00 1.6318 3
40 39 38 60 9 0.00 1.3389 1 0.00 1.3389 1
40 39 38 60 9 180.00 -1.3180 2 180.00 -1.3180 2
40 39 38 60 9 0.00 0.5523 3 0.00 0.5523 3
40 39 38 61 9 0.00 1.3389 1 0.00 1.3389 1
40 39 38 61 9 180.00 -1.3180 2 180.00 -1.3180 2
40 39 38 61 9 0.00 0.5523 3 0.00 0.5523 3
40 41 27 76 9 180.00 0.5648 2 180.00 0.5648 2
40 41 27 76 9 0.00 0.4937 3 0.00 0.4937 3
41 18 33 42 9 0.00 -1.4267 1 0.00 -1.4267 1
41 18 33 42 9 180.00 1.5816 2 180.00 1.5816 2
41 18 33 42 9 0.00 1.5816 3 0.00 1.5816 3
41 23 35 43 9 0.00 0.6276 3 0.00 0.6276 3
41 23 35 57 9 0.00 1.6318 3 0.00 1.6318 3
41 40 39 62 9 0.00 1.3389 1 0.00 1.3389 1
41 40 39 62 9 180.00 -1.3180 2 180.00 -1.3180 2
41 40 39 62 9 0.00 0.5523 3 0.00 0.5523 3
41 40 39 63 9 0.00 1.3389 1 0.00 1.3389 1
41 40 39 63 9 180.00 -1.3180 2 180.00 -1.3180 2
41 40 39 63 9 0.00 0.5523 3 0.00 0.5523 3
42 33 20 48 9 0.00 1.1548 1 0.00 1.1548 1
42 33 20 48 9 180.00 -0.7950 2 180.00 -0.7950 2
42 33 20 48 9 0.00 0.6820 3 0.00 0.6820 3
43 10 11 67 9 180.00 14.6440 2 180.00 14.6440 2
43 10 15 71 9 180.00 14.6440 2 180.00 14.6440 2
44 1 2 72 9 180.00 8.3680 2 180.00 8.3680 2
45 17 22 49 9 0.00 0.5439 3 0.00 0.5439 3
45 17 25 50 9 0.00 0.5439 3 0.00 0.5439 3
45 17 25 51 9 0.00 0.5439 3 0.00 0.5439 3
45 17 31 73 9 0.00 0.5439 3 0.00 0.5439 3
45 17 31 74 9 0.00 0.5439 3 0.00 0.5439 3
45 17 31 75 9 0.00 0.5439 3 0.00 0.5439 3
46 19 22 49 9 0.00 0.5941 1 0.00 0.5941 1
46 19 22 49 9 180.00 -2.8995 2 180.00 -2.8995 2
46 19 22 49 9 0.00 0.6569 3 0.00 0.6569 3
47 19 22 49 9 0.00 0.5941 1 0.00 0.5941 1
47 19 22 49 9 180.00 -2.8995 2 180.00 -2.8995 2
47 19 22 49 9 0.00 0.6569 3 0.00 0.6569 3
50 25 28 52 9 0.00 0.5941 1 0.00 0.5941 1
50 25 28 52 9 180.00 -2.8995 2 180.00 -2.8995 2
50 25 28 52 9 0.00 0.6569 3 0.00 0.6569 3
51 25 28 52 9 0.00 0.5941 1 0.00 0.5941 1
51 25 28 52 9 180.00 -2.8995 2 180.00 -2.8995 2
51 25 28 52 9 0.00 0.6569 3 0.00 0.6569 3
52 28 29 53 9 0.00 -1.0962 1 0.00 -1.0962 1
52 28 29 53 9 180.00 -0.4770 2 180.00 -0.4770 2
52 28 29 53 9 0.00 0.4351 3 0.00 0.4351 3
54 5 6 55 9 180.00 14.6440 2 180.00 14.6440 2
55 6 7 56 9 180.00 14.6440 2 180.00 14.6440 2
57 35 43 65 9 0.00 0.5941 1 0.00 0.5941 1
57 35 43 65 9 180.00 -2.8995 2 180.00 -2.8995 2
57 35 43 65 9 0.00 0.6569 3 0.00 0.6569 3
57 35 43 66 9 0.00 0.5941 1 0.00 0.5941 1
57 35 43 66 9 180.00 -2.8995 2 180.00 -2.8995 2
57 35 43 66 9 0.00 0.6569 3 0.00 0.6569 3
58 37 38 60 9 0.00 0.5941 1 0.00 0.5941 1
58 37 38 60 9 180.00 -2.8995 2 180.00 -2.8995 2
58 37 38 60 9 0.00 0.6569 3 0.00 0.6569 3
58 37 38 61 9 0.00 0.5941 1 0.00 0.5941 1
58 37 38 61 9 180.00 -2.8995 2 180.00 -2.8995 2
58 37 38 61 9 0.00 0.6569 3 0.00 0.6569 3
59 37 38 60 9 0.00 0.5941 1 0.00 0.5941 1
59 37 38 60 9 180.00 -2.8995 2 180.00 -2.8995 2
59 37 38 60 9 0.00 0.6569 3 0.00 0.6569 3
59 37 38 61 9 0.00 0.5941 1 0.00 0.5941 1
59 37 38 61 9 180.00 -2.8995 2 180.00 -2.8995 2
59 37 38 61 9 0.00 0.6569 3 0.00 0.6569 3
60 38 39 62 9 0.00 0.5941 1 0.00 0.5941 1
60 38 39 62 9 180.00 -2.8995 2 180.00 -2.8995 2
60 38 39 62 9 0.00 0.6569 3 0.00 0.6569 3
60 38 39 63 9 0.00 0.5941 1 0.00 0.5941 1
60 38 39 63 9 180.00 -2.8995 2 180.00 -2.8995 2
60 38 39 63 9 0.00 0.6569 3 0.00 0.6569 3
61 38 39 62 9 0.00 0.5941 1 0.00 0.5941 1
61 38 39 62 9 180.00 -2.8995 2 180.00 -2.8995 2
61 38 39 62 9 0.00 0.6569 3 0.00 0.6569 3
61 38 39 63 9 0.00 0.5941 1 0.00 0.5941 1
61 38 39 63 9 180.00 -2.8995 2 180.00 -2.8995 2
61 38 39 63 9 0.00 0.6569 3 0.00 0.6569 3
62 39 40 64 9 0.00 0.5941 1 0.00 0.5941 1
62 39 40 64 9 180.00 -2.8995 2 180.00 -2.8995 2
62 39 40 64 9 0.00 0.6569 3 0.00 0.6569 3
63 39 40 64 9 0.00 0.5941 1 0.00 0.5941 1
63 39 40 64 9 180.00 -2.8995 2 180.00 -2.8995 2
63 39 40 64 9 0.00 0.6569 3 0.00 0.6569 3
67 11 12 68 9 180.00 14.6440 2 180.00 14.6440 2
68 12 13 69 9 180.00 14.6440 2 180.00 14.6440 2
69 13 14 70 9 180.00 14.6440 2 180.00 14.6440 2
70 14 15 71 9 180.00 14.6440 2 180.00 14.6440 2
[ dihedrals ]
; ai aj ak al fu xi0 kxi xi0 kxi
1 2 3 44 2 0.00 11.4391 0.00 11.4391
2 8 1 72 2 0.00 -8.4349 0.00 -8.4349
8 9 2 7 2 0.00 6.0250 0.00 6.0250
9 3 8 4 2 0.00 -6.6275 0.00 -6.6275
4 30 9 5 2 0.00 21.0790 0.00 21.0790
5 6 4 54 2 0.00 9.0291 0.00 9.0291
3 9 1 19 2 0.00 24.0915 0.00 24.0915
19 22 3 46 2 0.00 0.0000 0.00 0.0000
19 22 3 47 2 0.00 0.0000 0.00 0.0000
22 30 19 17 2 0.00 0.0000 0.00 0.0000
22 17 19 49 2 0.00 0.0000 0.00 0.0000
17 25 22 31 2 0.00 0.0000 0.00 0.0000
17 25 22 45 2 0.00 0.0000 0.00 0.0000
25 28 17 50 2 0.00 0.0000 0.00 0.0000
25 28 17 51 2 0.00 0.0000 0.00 0.0000
28 32 25 29 2 0.00 0.0000 0.00 0.0000
28 29 25 52 2 0.00 0.0000 0.00 0.0000
32 20 28 16 2 0.00 77.6885 0.00 77.6885
20 33 32 48 2 0.00 -12.0416 0.00 -12.0416
33 34 20 18 2 0.00 0.0000 0.00 0.0000
33 18 20 42 2 0.00 0.0000 0.00 0.0000
34 23 33 21 2 0.00 77.6885 0.00 77.6885
23 35 34 41 2 0.00 -12.0416 0.00 -12.0416
41 18 23 40 2 0.00 0.0000 0.00 0.0000
41 18 23 27 2 0.00 0.0000 0.00 0.0000
40 26 41 39 2 0.00 0.0000 0.00 0.0000
40 26 41 64 2 0.00 0.0000 0.00 0.0000
26 37 40 36 2 0.00 -12.0416 0.00 -12.0416
36 35 26 24 2 0.00 77.6885 0.00 77.6885
37 38 26 58 2 0.00 0.0000 0.00 0.0000
37 38 26 59 2 0.00 0.0000 0.00 0.0000
35 36 23 43 2 0.00 0.0000 0.00 0.0000
35 36 23 57 2 0.00 0.0000 0.00 0.0000
43 10 35 65 2 0.00 0.0000 0.00 0.0000
43 10 35 66 2 0.00 0.0000 0.00 0.0000
10 15 43 11 2 0.00 24.0915 0.00 24.0915
11 12 10 67 2 0.00 9.0291 0.00 9.0291
12 13 11 68 2 0.00 9.0291 0.00 9.0291
13 14 12 69 2 0.00 9.0291 0.00 9.0291
29 30 28 53 2 0.00 7.8324 0.00 7.8324
6 7 5 55 2 0.00 9.0291 0.00 9.0291
7 6 8 56 2 0.00 4.8200 0.00 4.8200
38 39 37 60 2 0.00 0.0000 0.00 0.0000
38 39 37 61 2 0.00 0.0000 0.00 0.0000
39 38 40 62 2 0.00 0.0000 0.00 0.0000
39 38 40 63 2 0.00 0.0000 0.00 0.0000
14 15 13 70 2 0.00 9.0291 0.00 9.0291
15 14 10 71 2 0.00 9.0291 0.00 9.0291
31 73 17 74 2 0.00 0.0000 0.00 0.0000
31 73 17 75 2 0.00 0.0000 0.00 0.0000
42 77 33 78 2 0.00 0.0000 0.00 0.0000
42 77 33 79 2 0.00 0.0000 0.00 0.0000
#ifdef POSRES_LIGAND
[ position_restraints ]
; atom type fx fy fz
1 1 1000 1000 1000
2 1 1000 1000 1000
3 1 1000 1000 1000
4 1 1000 1000 1000
5 1 1000 1000 1000
6 1 1000 1000 1000
7 1 1000 1000 1000
8 1 1000 1000 1000
9 1 1000 1000 1000
10 1 1000 1000 1000
11 1 1000 1000 1000
12 1 1000 1000 1000
13 1 1000 1000 1000
14 1 1000 1000 1000
15 1 1000 1000 1000
16 1 1000 1000 1000
17 1 1000 1000 1000
18 1 1000 1000 1000
19 1 1000 1000 1000
20 1 1000 1000 1000
21 1 1000 1000 1000
22 1 1000 1000 1000
23 1 1000 1000 1000
24 1 1000 1000 1000
25 1 1000 1000 1000
26 1 1000 1000 1000
27 1 1000 1000 1000
28 1 1000 1000 1000
29 1 1000 1000 1000
30 1 1000 1000 1000
31 1 1000 1000 1000
32 1 1000 1000 1000
33 1 1000 1000 1000
34 1 1000 1000 1000
35 1 1000 1000 1000
36 1 1000 1000 1000
37 1 1000 1000 1000
38 1 1000 1000 1000
39 1 1000 1000 1000
40 1 1000 1000 1000
41 1 1000 1000 1000
42 1 1000 1000 1000
43 1 1000 1000 1000
#endif
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment