Molecular Dynamics 🧬: DRGAPH.itp

; ----
; Built itp for DRGAPH.mol2
; by user vzoete Sat Feb 28 11:25:10 CET 2015
; ----
;

[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
CB 6 12.0110 0.0 A 0.355005 0.292880
CR 6 12.0110 0.0 A 0.387541 0.230120
C=O 6 12.0110 0.0 A 0.356359 0.460240
O=C 8 15.9994 0.0 A 0.302905 0.502080
HCMM 1 1.0079 0.0 A 0.235197 0.092048
NC=C 7 14.0067 0.0 A 0.329632 0.836800
HNCO 1 1.0079 0.0 A 0.040001 0.192464

[ pairtypes ]
; i j func sigma1-4 epsilon1-4 ; THESE ARE 1-4 INTERACTIONS
CR CB 1 0.346773 0.110698
CR CR 1 0.338541 0.041840
CR C=O 1 0.347450 0.138768
CR O=C 1 0.293997 0.144938
CR HCMM 1 0.286869 0.062059
CR NC=C 1 0.334087 0.187114
CR HNCO 1 0.189271 0.089737
O=C CB 1 0.302228 0.383470
O=C C=O 1 0.302905 0.480705
O=C O=C 1 0.249452 0.502080
O=C HCMM 1 0.242324 0.214978
O=C NC=C 1 0.289542 0.648182
O=C HNCO 1 0.144726 0.310857

[ moleculetype ]
; Name nrexcl
DRGAPH 3

[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CB 1 LIG CBV 1 0.0862 12.0110
2 CB 1 LIG CAS 2 -0.1500 12.0110
3 CB 1 LIG CAQ 3 -0.1500 12.0110
4 CB 1 LIG CAR 4 -0.1500 12.0110
5 CB 1 LIG CAP 5 -0.1500 12.0110
6 CB 1 LIG CBU 6 0.1000 12.0110
7 CB 1 LIG CBT 7 0.1000 12.0110
8 CB 1 LIG CAO 8 -0.1500 12.0110
9 CB 1 LIG CAM 9 -0.1500 12.0110
10 CB 1 LIG CAN 10 -0.1500 12.0110
11 CB 1 LIG CAL 11 -0.1500 12.0110
12 CB 1 LIG CBS 12 0.1000 12.0110
13 CB 1 LIG CBR 13 0.1000 12.0110
14 CB 1 LIG CAK 14 -0.1500 12.0110
15 CB 1 LIG CAI 15 -0.1500 12.0110
16 CB 1 LIG CAJ 16 -0.1500 12.0110
17 CB 1 LIG CAH 17 -0.1500 12.0110
18 CB 1 LIG CBQ 18 0.1000 12.0110
19 CB 1 LIG CBP 19 0.1000 12.0110
20 CB 1 LIG CAF 20 -0.1500 12.0110
21 CB 1 LIG CAD 21 -0.1500 12.0110
22 CB 1 LIG CBO 22 0.1000 12.0110
23 CB 1 LIG CAE 23 -0.1500 12.0110
24 CB 1 LIG CAG 24 -0.1500 12.0110
25 CR 1 LIG CAA 25 0.0000 12.0110
26 CR 1 LIG CAT 26 0.0000 12.0110
27 CR 1 LIG CAU 27 0.0000 12.0110
28 CR 1 LIG CAV 28 0.0000 12.0110
29 CR 1 LIG CAW 29 0.0000 12.0110
30 CR 1 LIG CAX 30 0.0000 12.0110
31 CR 1 LIG CAY 31 0.0000 12.0110
32 CR 1 LIG CAZ 32 0.0000 12.0110
33 CR 1 LIG CBA 33 0.0000 12.0110
34 CR 1 LIG CBB 34 0.0000 12.0110
35 CR 1 LIG CBC 35 0.0000 12.0110
36 CR 1 LIG CBD 36 0.0000 12.0110
37 CR 1 LIG CBE 37 0.0000 12.0110
38 CR 1 LIG CBF 38 0.0000 12.0110
39 CR 1 LIG CBG 39 0.0000 12.0110
40 CR 1 LIG CBH 40 0.0000 12.0110
41 CR 1 LIG CBI 41 0.0000 12.0110
42 CR 1 LIG CBJ 42 0.0610 12.0110
43 C=O 1 LIG CBN 43 0.4228 12.0110
44 O=C 1 LIG OAC 44 -0.5700 15.9994
45 HCMM 1 LIG HAS 45 0.1500 1.0079
46 HCMM 1 LIG HAQ 46 0.1500 1.0079
47 HCMM 1 LIG HAR 47 0.1500 1.0079
48 HCMM 1 LIG HAP 48 0.1500 1.0079
49 NC=C 1 LIG NBM 49 -0.6000 14.0067
50 HNCO 1 LIG HBW 50 0.4000 1.0079
51 HCMM 1 LIG HAO 51 0.1500 1.0079
52 HCMM 1 LIG HAM 52 0.1500 1.0079
53 HCMM 1 LIG HAN 53 0.1500 1.0079
54 HCMM 1 LIG HAL 54 0.1500 1.0079
55 NC=C 1 LIG NBL 55 -0.6000 14.0067
56 HNCO 1 LIG HBV 56 0.4000 1.0079
57 HCMM 1 LIG HAK 57 0.1500 1.0079
58 HCMM 1 LIG HAI 58 0.1500 1.0079
59 HCMM 1 LIG HAJ 59 0.1500 1.0079
60 HCMM 1 LIG HAH 60 0.1500 1.0079
61 NC=C 1 LIG NBK 61 -0.6000 14.0067
62 HNCO 1 LIG HBU 62 0.4000 1.0079
63 HCMM 1 LIG HAF 63 0.1500 1.0079
64 HCMM 1 LIG HAD 64 0.1500 1.0079
65 NC=C 1 LIG NAB 65 -0.9000 14.0067
66 HNCO 1 LIG HBY 66 0.4000 1.0079
67 HNCO 1 LIG HBX 67 0.4000 1.0079
68 HCMM 1 LIG HAE 68 0.1500 1.0079
69 HCMM 1 LIG HAG 69 0.1500 1.0079
70 HCMM 1 LIG HC2 70 0.0000 1.0079
71 HCMM 1 LIG HC3 71 0.0000 1.0079
72 HCMM 1 LIG HC4 72 0.0000 1.0079
73 HCMM 1 LIG HC5 73 0.0000 1.0079
74 HCMM 1 LIG HC6 74 0.0000 1.0079
75 HCMM 1 LIG HC7 75 0.0000 1.0079
76 HCMM 1 LIG HC8 76 0.0000 1.0079
77 HCMM 1 LIG HC9 77 0.0000 1.0079
78 HCMM 1 LIG HC10 78 0.0000 1.0079
79 HCMM 1 LIG HC11 79 0.0000 1.0079
80 HCMM 1 LIG HC12 80 0.0000 1.0079
81 HCMM 1 LIG HC13 81 0.0000 1.0079
82 HCMM 1 LIG HC14 82 0.0000 1.0079
83 HCMM 1 LIG HC15 83 0.0000 1.0079
84 HCMM 1 LIG HC16 84 0.0000 1.0079
85 HCMM 1 LIG HC17 85 0.0000 1.0079
86 HCMM 1 LIG HC18 86 0.0000 1.0079
87 HCMM 1 LIG HC19 87 0.0000 1.0079
88 HCMM 1 LIG HC20 88 0.0000 1.0079
89 HCMM 1 LIG HC21 89 0.0000 1.0079
90 HCMM 1 LIG HC22 90 0.0000 1.0079
91 HCMM 1 LIG HC23 91 0.0000 1.0079
92 HCMM 1 LIG HC24 92 0.0000 1.0079
93 HCMM 1 LIG HC25 93 0.0000 1.0079
94 HCMM 1 LIG HC26 94 0.0000 1.0079
95 HCMM 1 LIG HC27 95 0.0000 1.0079
96 HCMM 1 LIG HC28 96 0.0000 1.0079
97 HCMM 1 LIG HC29 97 0.0000 1.0079
98 HCMM 1 LIG HC30 98 0.0000 1.0079
99 HCMM 1 LIG HC31 99 0.0000 1.0079
100 HCMM 1 LIG HC32 100 0.0000 1.0079
101 HCMM 1 LIG HC33 101 0.0000 1.0079
102 HCMM 1 LIG HC34 102 0.0000 1.0079
103 HCMM 1 LIG HC35 103 0.0000 1.0079
104 HCMM 1 LIG HC1 104 0.0000 1.0079
105 HCMM 1 LIG HC36 105 0.0000 1.0079
106 HCMM 1 LIG HC37 106 -0.0000 1.0079

[ bonds ]
; ai aj fu b0 kb, b0 kb
25 26 1 0.15080 256422.3 0.15080 256422.3
26 27 1 0.15080 256422.3 0.15080 256422.3
27 28 1 0.15080 256422.3 0.15080 256422.3
28 29 1 0.15080 256422.3 0.15080 256422.3
29 30 1 0.15080 256422.3 0.15080 256422.3
30 31 1 0.15080 256422.3 0.15080 256422.3
31 32 1 0.15080 256422.3 0.15080 256422.3
32 33 1 0.15080 256422.3 0.15080 256422.3
33 34 1 0.15080 256422.3 0.15080 256422.3
34 35 1 0.15080 256422.3 0.15080 256422.3
35 36 1 0.15080 256422.3 0.15080 256422.3
36 37 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
41 42 1 0.15080 256422.3 0.15080 256422.3
42 43 1 0.14920 252327.8 0.14920 252327.8
43 44 1 0.12220 779866.6 0.12220 779866.6
43 1 1 0.14570 270273.8 0.14570 270273.8
1 2 1 0.13740 335613.7 0.13740 335613.7
1 4 1 0.13740 335613.7 0.13740 335613.7
2 45 1 0.10840 319534.6 0.10840 319534.6
2 3 1 0.13740 335613.7 0.13740 335613.7
3 46 1 0.10840 319534.6 0.10840 319534.6
3 6 1 0.13740 335613.7 0.13740 335613.7
4 47 1 0.10840 319534.6 0.10840 319534.6
4 5 1 0.13740 335613.7 0.13740 335613.7
5 48 1 0.10840 319534.6 0.10840 319534.6
5 6 1 0.13740 335613.7 0.13740 335613.7
6 49 1 0.13980 371445.5 0.13980 371445.5
49 50 1 0.10180 396015.6 0.10180 396015.6
49 7 1 0.13980 371445.5 0.13980 371445.5
7 8 1 0.13740 335613.7 0.13740 335613.7
7 10 1 0.13740 335613.7 0.13740 335613.7
8 51 1 0.10840 319534.6 0.10840 319534.6
8 9 1 0.13740 335613.7 0.13740 335613.7
9 52 1 0.10840 319534.6 0.10840 319534.6
9 12 1 0.13740 335613.7 0.13740 335613.7
10 53 1 0.10840 319534.6 0.10840 319534.6
10 11 1 0.13740 335613.7 0.13740 335613.7
11 54 1 0.10840 319534.6 0.10840 319534.6
11 12 1 0.13740 335613.7 0.13740 335613.7
12 55 1 0.13980 371445.5 0.13980 371445.5
55 56 1 0.10180 396015.6 0.10180 396015.6
55 13 1 0.13980 371445.5 0.13980 371445.5
13 14 1 0.13740 335613.7 0.13740 335613.7
13 16 1 0.13740 335613.7 0.13740 335613.7
14 57 1 0.10840 319534.6 0.10840 319534.6
14 15 1 0.13740 335613.7 0.13740 335613.7
15 58 1 0.10840 319534.6 0.10840 319534.6
15 18 1 0.13740 335613.7 0.13740 335613.7
16 59 1 0.10840 319534.6 0.10840 319534.6
16 17 1 0.13740 335613.7 0.13740 335613.7
17 60 1 0.10840 319534.6 0.10840 319534.6
17 18 1 0.13740 335613.7 0.13740 335613.7
18 61 1 0.13980 371445.5 0.13980 371445.5
61 62 1 0.10180 396015.6 0.10180 396015.6
61 19 1 0.13980 371445.5 0.13980 371445.5
19 20 1 0.13740 335613.7 0.13740 335613.7
19 24 1 0.13740 335613.7 0.13740 335613.7
20 63 1 0.10840 319534.6 0.10840 319534.6
20 21 1 0.13740 335613.7 0.13740 335613.7
21 64 1 0.10840 319534.6 0.10840 319534.6
21 22 1 0.13740 335613.7 0.13740 335613.7
22 65 1 0.13980 371445.5 0.13980 371445.5
22 23 1 0.13740 335613.7 0.13740 335613.7
65 66 1 0.10180 396015.6 0.10180 396015.6
65 67 1 0.10180 396015.6 0.10180 396015.6
23 68 1 0.10840 319534.6 0.10840 319534.6
23 24 1 0.13740 335613.7 0.13740 335613.7
24 69 1 0.10840 319534.6 0.10840 319534.6
70 26 1 0.10930 287014.9 0.10930 287014.9
71 26 1 0.10930 287014.9 0.10930 287014.9
72 27 1 0.10930 287014.9 0.10930 287014.9
73 27 1 0.10930 287014.9 0.10930 287014.9
74 28 1 0.10930 287014.9 0.10930 287014.9
75 28 1 0.10930 287014.9 0.10930 287014.9
76 29 1 0.10930 287014.9 0.10930 287014.9
77 29 1 0.10930 287014.9 0.10930 287014.9
78 30 1 0.10930 287014.9 0.10930 287014.9
79 30 1 0.10930 287014.9 0.10930 287014.9
80 31 1 0.10930 287014.9 0.10930 287014.9
81 31 1 0.10930 287014.9 0.10930 287014.9
82 32 1 0.10930 287014.9 0.10930 287014.9
83 32 1 0.10930 287014.9 0.10930 287014.9
84 33 1 0.10930 287014.9 0.10930 287014.9
85 33 1 0.10930 287014.9 0.10930 287014.9
86 34 1 0.10930 287014.9 0.10930 287014.9
87 34 1 0.10930 287014.9 0.10930 287014.9
88 35 1 0.10930 287014.9 0.10930 287014.9
89 35 1 0.10930 287014.9 0.10930 287014.9
90 36 1 0.10930 287014.9 0.10930 287014.9
91 36 1 0.10930 287014.9 0.10930 287014.9
92 37 1 0.10930 287014.9 0.10930 287014.9
93 37 1 0.10930 287014.9 0.10930 287014.9
94 38 1 0.10930 287014.9 0.10930 287014.9
95 38 1 0.10930 287014.9 0.10930 287014.9
96 39 1 0.10930 287014.9 0.10930 287014.9
97 39 1 0.10930 287014.9 0.10930 287014.9
98 40 1 0.10930 287014.9 0.10930 287014.9
99 40 1 0.10930 287014.9 0.10930 287014.9
100 41 1 0.10930 287014.9 0.10930 287014.9
101 41 1 0.10930 287014.9 0.10930 287014.9
102 42 1 0.10930 287014.9 0.10930 287014.9
103 42 1 0.10930 287014.9 0.10930 287014.9
104 25 1 0.10930 287014.9 0.10930 287014.9
105 25 1 0.10930 287014.9 0.10930 287014.9
106 25 1 0.10930 287014.9 0.10930 287014.9

[ pairs ]
; ai aj fu
1 6 1
1 46 1
1 48 1
1 41 1
1 102 1
1 103 1
2 5 1
2 47 1
2 42 1
2 44 1
2 49 1
3 4 1
3 43 1
3 48 1
3 7 1
3 50 1
4 45 1
4 42 1
4 44 1
4 49 1
5 43 1
5 46 1
5 7 1
5 50 1
6 45 1
6 47 1
6 8 1
6 10 1
7 12 1
7 52 1
7 54 1
8 11 1
8 53 1
8 50 1
8 55 1
9 10 1
9 49 1
9 54 1
9 13 1
9 56 1
10 51 1
10 50 1
10 55 1
11 49 1
11 52 1
11 13 1
11 56 1
12 51 1
12 53 1
12 14 1
12 16 1
13 18 1
13 58 1
13 60 1
14 17 1
14 59 1
14 56 1
14 61 1
15 16 1
15 55 1
15 60 1
15 19 1
15 62 1
16 57 1
16 56 1
16 61 1
17 55 1
17 58 1
17 19 1
17 62 1
18 57 1
18 59 1
18 20 1
18 24 1
19 22 1
19 64 1
19 68 1
20 23 1
20 69 1
20 62 1
20 65 1
21 24 1
21 61 1
21 68 1
21 66 1
21 67 1
22 63 1
22 69 1
23 64 1
23 66 1
23 67 1
23 61 1
24 63 1
24 62 1
24 65 1
25 28 1
25 72 1
25 73 1
26 29 1
26 74 1
26 75 1
27 104 1
27 105 1
27 106 1
27 30 1
27 76 1
27 77 1
28 70 1
28 71 1
28 31 1
28 78 1
28 79 1
29 72 1
29 73 1
29 32 1
29 80 1
29 81 1
30 74 1
30 75 1
30 33 1
30 82 1
30 83 1
31 76 1
31 77 1
31 34 1
31 84 1
31 85 1
32 78 1
32 79 1
32 35 1
32 86 1
32 87 1
33 80 1
33 81 1
33 36 1
33 88 1
33 89 1
34 82 1
34 83 1
34 37 1
34 90 1
34 91 1
35 84 1
35 85 1
35 38 1
35 92 1
35 93 1
36 86 1
36 87 1
36 39 1
36 94 1
36 95 1
37 88 1
37 89 1
37 40 1
37 96 1
37 97 1
38 90 1
38 91 1
38 41 1
38 98 1
38 99 1
39 92 1
39 93 1
39 42 1
39 100 1
39 101 1
40 94 1
40 95 1
40 43 1
40 102 1
40 103 1
41 96 1
41 97 1
41 44 1
42 98 1
42 99 1
43 45 1
43 47 1
43 100 1
43 101 1
44 102 1
44 103 1
45 46 1
46 49 1
47 48 1
48 49 1
49 51 1
49 53 1
51 52 1
52 55 1
53 54 1
54 55 1
55 57 1
55 59 1
57 58 1
58 61 1
59 60 1
60 61 1
61 63 1
61 69 1
63 64 1
64 65 1
65 68 1
68 69 1
70 104 1
70 105 1
70 106 1
70 72 1
70 73 1
71 104 1
71 105 1
71 106 1
71 72 1
71 73 1
72 74 1
72 75 1
73 74 1
73 75 1
74 76 1
74 77 1
75 76 1
75 77 1
76 78 1
76 79 1
77 78 1
77 79 1
78 80 1
78 81 1
79 80 1
79 81 1
80 82 1
80 83 1
81 82 1
81 83 1
82 84 1
82 85 1
83 84 1
83 85 1
84 86 1
84 87 1
85 86 1
85 87 1
86 88 1
86 89 1
87 88 1
87 89 1
88 90 1
88 91 1
89 90 1
89 91 1
90 92 1
90 93 1
91 92 1
91 93 1
92 94 1
92 95 1
93 94 1
93 95 1
94 96 1
94 97 1
95 96 1
95 97 1
96 98 1
96 99 1
97 98 1
97 99 1
98 100 1
98 101 1
99 100 1
99 101 1
100 102 1
100 103 1
101 102 1
101 103 1

[ angles ]
; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub
2 1 4 1 119.9770 402.88 119.9770 402.88
2 1 43 1 114.4750 480.57 114.4750 480.57
4 1 43 1 114.4750 480.57 114.4750 480.57
1 2 3 1 119.9770 402.88 119.9770 402.88
1 2 45 1 120.5710 339.05 120.5710 339.05
3 2 45 1 120.5710 339.05 120.5710 339.05
2 3 6 1 119.9770 402.88 119.9770 402.88
2 3 46 1 120.5710 339.05 120.5710 339.05
6 3 46 1 120.5710 339.05 120.5710 339.05
1 4 5 1 119.9770 402.88 119.9770 402.88
1 4 47 1 120.5710 339.05 120.5710 339.05
5 4 47 1 120.5710 339.05 120.5710 339.05
4 5 6 1 119.9770 402.88 119.9770 402.88
4 5 48 1 120.5710 339.05 120.5710 339.05
6 5 48 1 120.5710 339.05 120.5710 339.05
3 6 5 1 119.9770 402.88 119.9770 402.88
3 6 49 1 121.6330 629.31 121.6330 629.31
5 6 49 1 121.6330 629.31 121.6330 629.31
8 7 10 1 119.9770 402.88 119.9770 402.88
8 7 49 1 121.6330 629.31 121.6330 629.31
10 7 49 1 121.6330 629.31 121.6330 629.31
7 8 9 1 119.9770 402.88 119.9770 402.88
7 8 51 1 120.5710 339.05 120.5710 339.05
9 8 51 1 120.5710 339.05 120.5710 339.05
8 9 12 1 119.9770 402.88 119.9770 402.88
8 9 52 1 120.5710 339.05 120.5710 339.05
12 9 52 1 120.5710 339.05 120.5710 339.05
7 10 11 1 119.9770 402.88 119.9770 402.88
7 10 53 1 120.5710 339.05 120.5710 339.05
11 10 53 1 120.5710 339.05 120.5710 339.05
10 11 12 1 119.9770 402.88 119.9770 402.88
10 11 54 1 120.5710 339.05 120.5710 339.05
12 11 54 1 120.5710 339.05 120.5710 339.05
9 12 11 1 119.9770 402.88 119.9770 402.88
9 12 55 1 121.6330 629.31 121.6330 629.31
11 12 55 1 121.6330 629.31 121.6330 629.31
14 13 16 1 119.9770 402.88 119.9770 402.88
14 13 55 1 121.6330 629.31 121.6330 629.31
16 13 55 1 121.6330 629.31 121.6330 629.31
13 14 15 1 119.9770 402.88 119.9770 402.88
13 14 57 1 120.5710 339.05 120.5710 339.05
15 14 57 1 120.5710 339.05 120.5710 339.05
14 15 18 1 119.9770 402.88 119.9770 402.88
14 15 58 1 120.5710 339.05 120.5710 339.05
18 15 58 1 120.5710 339.05 120.5710 339.05
13 16 17 1 119.9770 402.88 119.9770 402.88
13 16 59 1 120.5710 339.05 120.5710 339.05
17 16 59 1 120.5710 339.05 120.5710 339.05
16 17 18 1 119.9770 402.88 119.9770 402.88
16 17 60 1 120.5710 339.05 120.5710 339.05
18 17 60 1 120.5710 339.05 120.5710 339.05
15 18 17 1 119.9770 402.88 119.9770 402.88
15 18 61 1 121.6330 629.31 121.6330 629.31
17 18 61 1 121.6330 629.31 121.6330 629.31
20 19 24 1 119.9770 402.88 119.9770 402.88
20 19 61 1 121.6330 629.31 121.6330 629.31
24 19 61 1 121.6330 629.31 121.6330 629.31
19 20 21 1 119.9770 402.88 119.9770 402.88
19 20 63 1 120.5710 339.05 120.5710 339.05
21 20 63 1 120.5710 339.05 120.5710 339.05
20 21 22 1 119.9770 402.88 119.9770 402.88
20 21 64 1 120.5710 339.05 120.5710 339.05
22 21 64 1 120.5710 339.05 120.5710 339.05
21 22 23 1 119.9770 402.88 119.9770 402.88
21 22 65 1 121.6330 629.31 121.6330 629.31
23 22 65 1 121.6330 629.31 121.6330 629.31
22 23 24 1 119.9770 402.88 119.9770 402.88
22 23 68 1 120.5710 339.05 120.5710 339.05
24 23 68 1 120.5710 339.05 120.5710 339.05
19 24 23 1 119.9770 402.88 119.9770 402.88
19 24 69 1 120.5710 339.05 120.5710 339.05
23 24 69 1 120.5710 339.05 120.5710 339.05
26 25 104 1 110.5490 383.00 110.5490 383.00
26 25 105 1 110.5490 383.00 110.5490 383.00
26 25 106 1 110.5490 383.00 110.5490 383.00
104 25 105 1 108.8360 310.74 108.8360 310.74
104 25 106 1 108.8360 310.74 108.8360 310.74
105 25 106 1 108.8360 310.74 108.8360 310.74
25 26 27 1 109.6080 512.48 109.6080 512.48
25 26 70 1 110.5490 383.00 110.5490 383.00
25 26 71 1 110.5490 383.00 110.5490 383.00
27 26 70 1 110.5490 383.00 110.5490 383.00
27 26 71 1 110.5490 383.00 110.5490 383.00
70 26 71 1 108.8360 310.74 108.8360 310.74
26 27 28 1 109.6080 512.48 109.6080 512.48
26 27 72 1 110.5490 383.00 110.5490 383.00
26 27 73 1 110.5490 383.00 110.5490 383.00
28 27 72 1 110.5490 383.00 110.5490 383.00
28 27 73 1 110.5490 383.00 110.5490 383.00
72 27 73 1 108.8360 310.74 108.8360 310.74
27 28 29 1 109.6080 512.48 109.6080 512.48
27 28 74 1 110.5490 383.00 110.5490 383.00
27 28 75 1 110.5490 383.00 110.5490 383.00
29 28 74 1 110.5490 383.00 110.5490 383.00
29 28 75 1 110.5490 383.00 110.5490 383.00
74 28 75 1 108.8360 310.74 108.8360 310.74
28 29 30 1 109.6080 512.48 109.6080 512.48
28 29 76 1 110.5490 383.00 110.5490 383.00
28 29 77 1 110.5490 383.00 110.5490 383.00
30 29 76 1 110.5490 383.00 110.5490 383.00
30 29 77 1 110.5490 383.00 110.5490 383.00
76 29 77 1 108.8360 310.74 108.8360 310.74
29 30 31 1 109.6080 512.48 109.6080 512.48
29 30 78 1 110.5490 383.00 110.5490 383.00
29 30 79 1 110.5490 383.00 110.5490 383.00
31 30 78 1 110.5490 383.00 110.5490 383.00
31 30 79 1 110.5490 383.00 110.5490 383.00
78 30 79 1 108.8360 310.74 108.8360 310.74
30 31 32 1 109.6080 512.48 109.6080 512.48
30 31 80 1 110.5490 383.00 110.5490 383.00
30 31 81 1 110.5490 383.00 110.5490 383.00
32 31 80 1 110.5490 383.00 110.5490 383.00
32 31 81 1 110.5490 383.00 110.5490 383.00
80 31 81 1 108.8360 310.74 108.8360 310.74
31 32 33 1 109.6080 512.48 109.6080 512.48
31 32 82 1 110.5490 383.00 110.5490 383.00
31 32 83 1 110.5490 383.00 110.5490 383.00
33 32 82 1 110.5490 383.00 110.5490 383.00
33 32 83 1 110.5490 383.00 110.5490 383.00
82 32 83 1 108.8360 310.74 108.8360 310.74
32 33 34 1 109.6080 512.48 109.6080 512.48
32 33 84 1 110.5490 383.00 110.5490 383.00
32 33 85 1 110.5490 383.00 110.5490 383.00
34 33 84 1 110.5490 383.00 110.5490 383.00
34 33 85 1 110.5490 383.00 110.5490 383.00
84 33 85 1 108.8360 310.74 108.8360 310.74
33 34 35 1 109.6080 512.48 109.6080 512.48
33 34 86 1 110.5490 383.00 110.5490 383.00
33 34 87 1 110.5490 383.00 110.5490 383.00
35 34 86 1 110.5490 383.00 110.5490 383.00
35 34 87 1 110.5490 383.00 110.5490 383.00
86 34 87 1 108.8360 310.74 108.8360 310.74
34 35 36 1 109.6080 512.48 109.6080 512.48
34 35 88 1 110.5490 383.00 110.5490 383.00
34 35 89 1 110.5490 383.00 110.5490 383.00
36 35 88 1 110.5490 383.00 110.5490 383.00
36 35 89 1 110.5490 383.00 110.5490 383.00
88 35 89 1 108.8360 310.74 108.8360 310.74
35 36 37 1 109.6080 512.48 109.6080 512.48
35 36 90 1 110.5490 383.00 110.5490 383.00
35 36 91 1 110.5490 383.00 110.5490 383.00
37 36 90 1 110.5490 383.00 110.5490 383.00
37 36 91 1 110.5490 383.00 110.5490 383.00
90 36 91 1 108.8360 310.74 108.8360 310.74
36 37 38 1 109.6080 512.48 109.6080 512.48
36 37 92 1 110.5490 383.00 110.5490 383.00
36 37 93 1 110.5490 383.00 110.5490 383.00
38 37 92 1 110.5490 383.00 110.5490 383.00
38 37 93 1 110.5490 383.00 110.5490 383.00
92 37 93 1 108.8360 310.74 108.8360 310.74
37 38 39 1 109.6080 512.48 109.6080 512.48
37 38 94 1 110.5490 383.00 110.5490 383.00
37 38 95 1 110.5490 383.00 110.5490 383.00
39 38 94 1 110.5490 383.00 110.5490 383.00
39 38 95 1 110.5490 383.00 110.5490 383.00
94 38 95 1 108.8360 310.74 108.8360 310.74
38 39 40 1 109.6080 512.48 109.6080 512.48
38 39 96 1 110.5490 383.00 110.5490 383.00
38 39 97 1 110.5490 383.00 110.5490 383.00
40 39 96 1 110.5490 383.00 110.5490 383.00
40 39 97 1 110.5490 383.00 110.5490 383.00
96 39 97 1 108.8360 310.74 108.8360 310.74
39 40 41 1 109.6080 512.48 109.6080 512.48
39 40 98 1 110.5490 383.00 110.5490 383.00
39 40 99 1 110.5490 383.00 110.5490 383.00
41 40 98 1 110.5490 383.00 110.5490 383.00
41 40 99 1 110.5490 383.00 110.5490 383.00
98 40 99 1 108.8360 310.74 108.8360 310.74
40 41 42 1 109.6080 512.48 109.6080 512.48
40 41 100 1 110.5490 383.00 110.5490 383.00
40 41 101 1 110.5490 383.00 110.5490 383.00
42 41 100 1 110.5490 383.00 110.5490 383.00
42 41 101 1 110.5490 383.00 110.5490 383.00
100 41 101 1 108.8360 310.74 108.8360 310.74
41 42 43 1 107.5170 467.91 107.5170 467.91
41 42 102 1 110.5490 383.00 110.5490 383.00
41 42 103 1 110.5490 383.00 110.5490 383.00
43 42 102 1 108.3850 391.44 108.3850 391.44
43 42 103 1 108.3850 391.44 108.3850 391.44
102 42 103 1 108.8360 310.74 108.8360 310.74
1 43 42 1 115.1910 632.92 115.1910 632.92
1 43 44 1 119.9680 442.02 119.9680 442.02
42 43 44 1 124.4100 564.87 124.4100 564.87
6 49 7 1 119.0180 604.62 119.0180 604.62
6 49 50 1 110.2880 398.66 110.2880 398.66
7 49 50 1 110.2880 398.66 110.2880 398.66
12 55 13 1 119.0180 604.62 119.0180 604.62
12 55 56 1 110.2880 398.66 110.2880 398.66
13 55 56 1 110.2880 398.66 110.2880 398.66
18 61 19 1 119.0180 604.62 119.0180 604.62
18 61 62 1 110.2880 398.66 110.2880 398.66
19 61 62 1 110.2880 398.66 110.2880 398.66
22 65 66 1 110.2880 398.66 110.2880 398.66
22 65 67 1 110.2880 398.66 110.2880 398.66
66 65 67 1 109.1600 337.24 109.1600 337.24

[ dihedrals ]
; ai aj ak al fu phi0 kphi mult phi0 kphi mult
1 2 3 6 9 180.00 14.6440 2 180.00 14.6440 2
1 2 3 46 9 180.00 14.6440 2 180.00 14.6440 2
1 4 5 6 9 180.00 14.6440 2 180.00 14.6440 2
1 4 5 48 9 180.00 14.6440 2 180.00 14.6440 2
1 43 42 41 9 180.00 1.0460 2 180.00 1.0460 2
1 43 42 41 9 0.00 0.7322 3 0.00 0.7322 3
1 43 42 102 9 0.00 0.1172 3 0.00 0.1172 3
1 43 42 103 9 0.00 0.1172 3 0.00 0.1172 3
2 1 4 5 9 180.00 14.6440 2 180.00 14.6440 2
2 1 4 47 9 180.00 14.6440 2 180.00 14.6440 2
2 1 43 42 9 180.00 5.2300 2 180.00 5.2300 2
2 1 43 44 9 180.00 5.2300 2 180.00 5.2300 2
2 3 6 5 9 180.00 14.6440 2 180.00 14.6440 2
2 3 6 49 9 180.00 14.6440 2 180.00 14.6440 2
3 2 1 4 9 180.00 14.6440 2 180.00 14.6440 2
3 2 1 43 9 180.00 14.6440 2 180.00 14.6440 2
3 6 5 4 9 180.00 14.6440 2 180.00 14.6440 2
3 6 5 48 9 180.00 14.6440 2 180.00 14.6440 2
3 6 49 7 9 180.00 8.3680 2 180.00 8.3680 2
3 6 49 50 9 0.00 1.4937 1 0.00 1.4937 1
3 6 49 50 9 180.00 5.4978 2 180.00 5.4978 2
3 6 49 50 9 0.00 7.0166 3 0.00 7.0166 3
4 1 2 45 9 180.00 14.6440 2 180.00 14.6440 2
4 1 43 42 9 180.00 5.2300 2 180.00 5.2300 2
4 1 43 44 9 180.00 5.2300 2 180.00 5.2300 2
4 5 6 49 9 180.00 14.6440 2 180.00 14.6440 2
5 4 1 43 9 180.00 14.6440 2 180.00 14.6440 2
5 6 3 46 9 180.00 14.6440 2 180.00 14.6440 2
5 6 49 7 9 180.00 8.3680 2 180.00 8.3680 2
5 6 49 50 9 0.00 1.4937 1 0.00 1.4937 1
5 6 49 50 9 180.00 5.4978 2 180.00 5.4978 2
5 6 49 50 9 0.00 7.0166 3 0.00 7.0166 3
6 3 2 45 9 180.00 14.6440 2 180.00 14.6440 2
6 5 4 47 9 180.00 14.6440 2 180.00 14.6440 2
6 49 7 8 9 180.00 8.3680 2 180.00 8.3680 2
6 49 7 10 9 180.00 8.3680 2 180.00 8.3680 2
7 8 9 12 9 180.00 14.6440 2 180.00 14.6440 2
7 8 9 52 9 180.00 14.6440 2 180.00 14.6440 2
7 10 11 12 9 180.00 14.6440 2 180.00 14.6440 2
7 10 11 54 9 180.00 14.6440 2 180.00 14.6440 2
8 7 10 11 9 180.00 14.6440 2 180.00 14.6440 2
8 7 10 53 9 180.00 14.6440 2 180.00 14.6440 2
8 7 49 50 9 0.00 1.4937 1 0.00 1.4937 1
8 7 49 50 9 180.00 5.4978 2 180.00 5.4978 2
8 7 49 50 9 0.00 7.0166 3 0.00 7.0166 3
8 9 12 11 9 180.00 14.6440 2 180.00 14.6440 2
8 9 12 55 9 180.00 14.6440 2 180.00 14.6440 2
9 8 7 10 9 180.00 14.6440 2 180.00 14.6440 2
9 8 7 49 9 180.00 14.6440 2 180.00 14.6440 2
9 12 11 10 9 180.00 14.6440 2 180.00 14.6440 2
9 12 11 54 9 180.00 14.6440 2 180.00 14.6440 2
9 12 55 13 9 180.00 8.3680 2 180.00 8.3680 2
9 12 55 56 9 0.00 1.4937 1 0.00 1.4937 1
9 12 55 56 9 180.00 5.4978 2 180.00 5.4978 2
9 12 55 56 9 0.00 7.0166 3 0.00 7.0166 3
10 7 8 51 9 180.00 14.6440 2 180.00 14.6440 2
10 7 49 50 9 0.00 1.4937 1 0.00 1.4937 1
10 7 49 50 9 180.00 5.4978 2 180.00 5.4978 2
10 7 49 50 9 0.00 7.0166 3 0.00 7.0166 3
10 11 12 55 9 180.00 14.6440 2 180.00 14.6440 2
11 10 7 49 9 180.00 14.6440 2 180.00 14.6440 2
11 12 9 52 9 180.00 14.6440 2 180.00 14.6440 2
11 12 55 13 9 180.00 8.3680 2 180.00 8.3680 2
11 12 55 56 9 0.00 1.4937 1 0.00 1.4937 1
11 12 55 56 9 180.00 5.4978 2 180.00 5.4978 2
11 12 55 56 9 0.00 7.0166 3 0.00 7.0166 3
12 9 8 51 9 180.00 14.6440 2 180.00 14.6440 2
12 11 10 53 9 180.00 14.6440 2 180.00 14.6440 2
12 55 13 14 9 180.00 8.3680 2 180.00 8.3680 2
12 55 13 16 9 180.00 8.3680 2 180.00 8.3680 2
13 14 15 18 9 180.00 14.6440 2 180.00 14.6440 2
13 14 15 58 9 180.00 14.6440 2 180.00 14.6440 2
13 16 17 18 9 180.00 14.6440 2 180.00 14.6440 2
13 16 17 60 9 180.00 14.6440 2 180.00 14.6440 2
14 13 16 17 9 180.00 14.6440 2 180.00 14.6440 2
14 13 16 59 9 180.00 14.6440 2 180.00 14.6440 2
14 13 55 56 9 0.00 1.4937 1 0.00 1.4937 1
14 13 55 56 9 180.00 5.4978 2 180.00 5.4978 2
14 13 55 56 9 0.00 7.0166 3 0.00 7.0166 3
14 15 18 17 9 180.00 14.6440 2 180.00 14.6440 2
14 15 18 61 9 180.00 14.6440 2 180.00 14.6440 2
15 14 13 16 9 180.00 14.6440 2 180.00 14.6440 2
15 14 13 55 9 180.00 14.6440 2 180.00 14.6440 2
15 18 17 16 9 180.00 14.6440 2 180.00 14.6440 2
15 18 17 60 9 180.00 14.6440 2 180.00 14.6440 2
15 18 61 19 9 180.00 8.3680 2 180.00 8.3680 2
15 18 61 62 9 0.00 1.4937 1 0.00 1.4937 1
15 18 61 62 9 180.00 5.4978 2 180.00 5.4978 2
15 18 61 62 9 0.00 7.0166 3 0.00 7.0166 3
16 13 14 57 9 180.00 14.6440 2 180.00 14.6440 2
16 13 55 56 9 0.00 1.4937 1 0.00 1.4937 1
16 13 55 56 9 180.00 5.4978 2 180.00 5.4978 2
16 13 55 56 9 0.00 7.0166 3 0.00 7.0166 3
16 17 18 61 9 180.00 14.6440 2 180.00 14.6440 2
17 16 13 55 9 180.00 14.6440 2 180.00 14.6440 2
17 18 15 58 9 180.00 14.6440 2 180.00 14.6440 2
17 18 61 19 9 180.00 8.3680 2 180.00 8.3680 2
17 18 61 62 9 0.00 1.4937 1 0.00 1.4937 1
17 18 61 62 9 180.00 5.4978 2 180.00 5.4978 2
17 18 61 62 9 0.00 7.0166 3 0.00 7.0166 3
18 15 14 57 9 180.00 14.6440 2 180.00 14.6440 2
18 17 16 59 9 180.00 14.6440 2 180.00 14.6440 2
18 61 19 20 9 180.00 8.3680 2 180.00 8.3680 2
18 61 19 24 9 180.00 8.3680 2 180.00 8.3680 2
19 20 21 22 9 180.00 14.6440 2 180.00 14.6440 2
19 20 21 64 9 180.00 14.6440 2 180.00 14.6440 2
19 24 23 22 9 180.00 14.6440 2 180.00 14.6440 2
19 24 23 68 9 180.00 14.6440 2 180.00 14.6440 2
20 19 24 23 9 180.00 14.6440 2 180.00 14.6440 2
20 19 24 69 9 180.00 14.6440 2 180.00 14.6440 2
20 19 61 62 9 0.00 1.4937 1 0.00 1.4937 1
20 19 61 62 9 180.00 5.4978 2 180.00 5.4978 2
20 19 61 62 9 0.00 7.0166 3 0.00 7.0166 3
20 21 22 23 9 180.00 14.6440 2 180.00 14.6440 2
20 21 22 65 9 180.00 14.6440 2 180.00 14.6440 2
21 20 19 24 9 180.00 14.6440 2 180.00 14.6440 2
21 20 19 61 9 180.00 14.6440 2 180.00 14.6440 2
21 22 23 24 9 180.00 14.6440 2 180.00 14.6440 2
21 22 23 68 9 180.00 14.6440 2 180.00 14.6440 2
21 22 65 66 9 0.00 1.4937 1 0.00 1.4937 1
21 22 65 66 9 180.00 5.4978 2 180.00 5.4978 2
21 22 65 66 9 0.00 7.0166 3 0.00 7.0166 3
21 22 65 67 9 0.00 1.4937 1 0.00 1.4937 1
21 22 65 67 9 180.00 5.4978 2 180.00 5.4978 2
21 22 65 67 9 0.00 7.0166 3 0.00 7.0166 3
22 21 20 63 9 180.00 14.6440 2 180.00 14.6440 2
22 23 24 69 9 180.00 14.6440 2 180.00 14.6440 2
23 22 21 64 9 180.00 14.6440 2 180.00 14.6440 2
23 22 65 66 9 0.00 1.4937 1 0.00 1.4937 1
23 22 65 66 9 180.00 5.4978 2 180.00 5.4978 2
23 22 65 66 9 0.00 7.0166 3 0.00 7.0166 3
23 22 65 67 9 0.00 1.4937 1 0.00 1.4937 1
23 22 65 67 9 180.00 5.4978 2 180.00 5.4978 2
23 22 65 67 9 0.00 7.0166 3 0.00 7.0166 3
23 24 19 61 9 180.00 14.6440 2 180.00 14.6440 2
24 19 20 63 9 180.00 14.6440 2 180.00 14.6440 2
24 19 61 62 9 0.00 1.4937 1 0.00 1.4937 1
24 19 61 62 9 180.00 5.4978 2 180.00 5.4978 2
24 19 61 62 9 0.00 7.0166 3 0.00 7.0166 3
24 23 22 65 9 180.00 14.6440 2 180.00 14.6440 2
25 26 27 28 9 0.00 0.2134 1 0.00 0.2134 1
25 26 27 28 9 180.00 1.4267 2 180.00 1.4267 2
25 26 27 28 9 0.00 0.6945 3 0.00 0.6945 3
25 26 27 72 9 0.00 1.3389 1 0.00 1.3389 1
25 26 27 72 9 180.00 -1.3180 2 180.00 -1.3180 2
25 26 27 72 9 0.00 0.5523 3 0.00 0.5523 3
25 26 27 73 9 0.00 1.3389 1 0.00 1.3389 1
25 26 27 73 9 180.00 -1.3180 2 180.00 -1.3180 2
25 26 27 73 9 0.00 0.5523 3 0.00 0.5523 3
26 27 28 29 9 0.00 0.2134 1 0.00 0.2134 1
26 27 28 29 9 180.00 1.4267 2 180.00 1.4267 2
26 27 28 29 9 0.00 0.6945 3 0.00 0.6945 3
26 27 28 74 9 0.00 1.3389 1 0.00 1.3389 1
26 27 28 74 9 180.00 -1.3180 2 180.00 -1.3180 2
26 27 28 74 9 0.00 0.5523 3 0.00 0.5523 3
26 27 28 75 9 0.00 1.3389 1 0.00 1.3389 1
26 27 28 75 9 180.00 -1.3180 2 180.00 -1.3180 2
26 27 28 75 9 0.00 0.5523 3 0.00 0.5523 3
27 26 25 104 9 0.00 1.3389 1 0.00 1.3389 1
27 26 25 104 9 180.00 -1.3180 2 180.00 -1.3180 2
27 26 25 104 9 0.00 0.5523 3 0.00 0.5523 3
27 26 25 105 9 0.00 1.3389 1 0.00 1.3389 1
27 26 25 105 9 180.00 -1.3180 2 180.00 -1.3180 2
27 26 25 105 9 0.00 0.5523 3 0.00 0.5523 3
27 26 25 106 9 0.00 1.3389 1 0.00 1.3389 1
27 26 25 106 9 180.00 -1.3180 2 180.00 -1.3180 2
27 26 25 106 9 0.00 0.5523 3 0.00 0.5523 3
27 28 29 30 9 0.00 0.2134 1 0.00 0.2134 1
27 28 29 30 9 180.00 1.4267 2 180.00 1.4267 2
27 28 29 30 9 0.00 0.6945 3 0.00 0.6945 3
27 28 29 76 9 0.00 1.3389 1 0.00 1.3389 1
27 28 29 76 9 180.00 -1.3180 2 180.00 -1.3180 2
27 28 29 76 9 0.00 0.5523 3 0.00 0.5523 3
27 28 29 77 9 0.00 1.3389 1 0.00 1.3389 1
27 28 29 77 9 180.00 -1.3180 2 180.00 -1.3180 2
27 28 29 77 9 0.00 0.5523 3 0.00 0.5523 3
28 27 26 70 9 0.00 1.3389 1 0.00 1.3389 1
28 27 26 70 9 180.00 -1.3180 2 180.00 -1.3180 2
28 27 26 70 9 0.00 0.5523 3 0.00 0.5523 3
28 27 26 71 9 0.00 1.3389 1 0.00 1.3389 1
28 27 26 71 9 180.00 -1.3180 2 180.00 -1.3180 2
28 27 26 71 9 0.00 0.5523 3 0.00 0.5523 3
28 29 30 31 9 0.00 0.2134 1 0.00 0.2134 1
28 29 30 31 9 180.00 1.4267 2 180.00 1.4267 2
28 29 30 31 9 0.00 0.6945 3 0.00 0.6945 3
28 29 30 78 9 0.00 1.3389 1 0.00 1.3389 1
28 29 30 78 9 180.00 -1.3180 2 180.00 -1.3180 2
28 29 30 78 9 0.00 0.5523 3 0.00 0.5523 3
28 29 30 79 9 0.00 1.3389 1 0.00 1.3389 1
28 29 30 79 9 180.00 -1.3180 2 180.00 -1.3180 2
28 29 30 79 9 0.00 0.5523 3 0.00 0.5523 3
29 28 27 72 9 0.00 1.3389 1 0.00 1.3389 1
29 28 27 72 9 180.00 -1.3180 2 180.00 -1.3180 2
29 28 27 72 9 0.00 0.5523 3 0.00 0.5523 3
29 28 27 73 9 0.00 1.3389 1 0.00 1.3389 1
29 28 27 73 9 180.00 -1.3180 2 180.00 -1.3180 2
29 28 27 73 9 0.00 0.5523 3 0.00 0.5523 3
29 30 31 32 9 0.00 0.2134 1 0.00 0.2134 1
29 30 31 32 9 180.00 1.4267 2 180.00 1.4267 2
29 30 31 32 9 0.00 0.6945 3 0.00 0.6945 3
29 30 31 80 9 0.00 1.3389 1 0.00 1.3389 1
29 30 31 80 9 180.00 -1.3180 2 180.00 -1.3180 2
29 30 31 80 9 0.00 0.5523 3 0.00 0.5523 3
29 30 31 81 9 0.00 1.3389 1 0.00 1.3389 1
29 30 31 81 9 180.00 -1.3180 2 180.00 -1.3180 2
29 30 31 81 9 0.00 0.5523 3 0.00 0.5523 3
30 29 28 74 9 0.00 1.3389 1 0.00 1.3389 1
30 29 28 74 9 180.00 -1.3180 2 180.00 -1.3180 2
30 29 28 74 9 0.00 0.5523 3 0.00 0.5523 3
30 29 28 75 9 0.00 1.3389 1 0.00 1.3389 1
30 29 28 75 9 180.00 -1.3180 2 180.00 -1.3180 2
30 29 28 75 9 0.00 0.5523 3 0.00 0.5523 3
30 31 32 33 9 0.00 0.2134 1 0.00 0.2134 1
30 31 32 33 9 180.00 1.4267 2 180.00 1.4267 2
30 31 32 33 9 0.00 0.6945 3 0.00 0.6945 3
30 31 32 82 9 0.00 1.3389 1 0.00 1.3389 1
30 31 32 82 9 180.00 -1.3180 2 180.00 -1.3180 2
30 31 32 82 9 0.00 0.5523 3 0.00 0.5523 3
30 31 32 83 9 0.00 1.3389 1 0.00 1.3389 1
30 31 32 83 9 180.00 -1.3180 2 180.00 -1.3180 2
30 31 32 83 9 0.00 0.5523 3 0.00 0.5523 3
31 30 29 76 9 0.00 1.3389 1 0.00 1.3389 1
31 30 29 76 9 180.00 -1.3180 2 180.00 -1.3180 2
31 30 29 76 9 0.00 0.5523 3 0.00 0.5523 3
31 30 29 77 9 0.00 1.3389 1 0.00 1.3389 1
31 30 29 77 9 180.00 -1.3180 2 180.00 -1.3180 2
31 30 29 77 9 0.00 0.5523 3 0.00 0.5523 3
31 32 33 34 9 0.00 0.2134 1 0.00 0.2134 1
31 32 33 34 9 180.00 1.4267 2 180.00 1.4267 2
31 32 33 34 9 0.00 0.6945 3 0.00 0.6945 3
31 32 33 84 9 0.00 1.3389 1 0.00 1.3389 1
31 32 33 84 9 180.00 -1.3180 2 180.00 -1.3180 2
31 32 33 84 9 0.00 0.5523 3 0.00 0.5523 3
31 32 33 85 9 0.00 1.3389 1 0.00 1.3389 1
31 32 33 85 9 180.00 -1.3180 2 180.00 -1.3180 2
31 32 33 85 9 0.00 0.5523 3 0.00 0.5523 3
32 31 30 78 9 0.00 1.3389 1 0.00 1.3389 1
32 31 30 78 9 180.00 -1.3180 2 180.00 -1.3180 2
32 31 30 78 9 0.00 0.5523 3 0.00 0.5523 3
32 31 30 79 9 0.00 1.3389 1 0.00 1.3389 1
32 31 30 79 9 180.00 -1.3180 2 180.00 -1.3180 2
32 31 30 79 9 0.00 0.5523 3 0.00 0.5523 3
32 33 34 35 9 0.00 0.2134 1 0.00 0.2134 1
32 33 34 35 9 180.00 1.4267 2 180.00 1.4267 2
32 33 34 35 9 0.00 0.6945 3 0.00 0.6945 3
32 33 34 86 9 0.00 1.3389 1 0.00 1.3389 1
32 33 34 86 9 180.00 -1.3180 2 180.00 -1.3180 2
32 33 34 86 9 0.00 0.5523 3 0.00 0.5523 3
32 33 34 87 9 0.00 1.3389 1 0.00 1.3389 1
32 33 34 87 9 180.00 -1.3180 2 180.00 -1.3180 2
32 33 34 87 9 0.00 0.5523 3 0.00 0.5523 3
33 32 31 80 9 0.00 1.3389 1 0.00 1.3389 1
33 32 31 80 9 180.00 -1.3180 2 180.00 -1.3180 2
33 32 31 80 9 0.00 0.5523 3 0.00 0.5523 3
33 32 31 81 9 0.00 1.3389 1 0.00 1.3389 1
33 32 31 81 9 180.00 -1.3180 2 180.00 -1.3180 2
33 32 31 81 9 0.00 0.5523 3 0.00 0.5523 3
33 34 35 36 9 0.00 0.2134 1 0.00 0.2134 1
33 34 35 36 9 180.00 1.4267 2 180.00 1.4267 2
33 34 35 36 9 0.00 0.6945 3 0.00 0.6945 3
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33 34 35 88 9 180.00 -1.3180 2 180.00 -1.3180 2
33 34 35 88 9 0.00 0.5523 3 0.00 0.5523 3
33 34 35 89 9 0.00 1.3389 1 0.00 1.3389 1
33 34 35 89 9 180.00 -1.3180 2 180.00 -1.3180 2
33 34 35 89 9 0.00 0.5523 3 0.00 0.5523 3
34 33 32 82 9 0.00 1.3389 1 0.00 1.3389 1
34 33 32 82 9 180.00 -1.3180 2 180.00 -1.3180 2
34 33 32 82 9 0.00 0.5523 3 0.00 0.5523 3
34 33 32 83 9 0.00 1.3389 1 0.00 1.3389 1
34 33 32 83 9 180.00 -1.3180 2 180.00 -1.3180 2
34 33 32 83 9 0.00 0.5523 3 0.00 0.5523 3
34 35 36 37 9 0.00 0.2134 1 0.00 0.2134 1
34 35 36 37 9 180.00 1.4267 2 180.00 1.4267 2
34 35 36 37 9 0.00 0.6945 3 0.00 0.6945 3
34 35 36 90 9 0.00 1.3389 1 0.00 1.3389 1
34 35 36 90 9 180.00 -1.3180 2 180.00 -1.3180 2
34 35 36 90 9 0.00 0.5523 3 0.00 0.5523 3
34 35 36 91 9 0.00 1.3389 1 0.00 1.3389 1
34 35 36 91 9 180.00 -1.3180 2 180.00 -1.3180 2
34 35 36 91 9 0.00 0.5523 3 0.00 0.5523 3
35 34 33 84 9 0.00 1.3389 1 0.00 1.3389 1
35 34 33 84 9 180.00 -1.3180 2 180.00 -1.3180 2
35 34 33 84 9 0.00 0.5523 3 0.00 0.5523 3
35 34 33 85 9 0.00 1.3389 1 0.00 1.3389 1
35 34 33 85 9 180.00 -1.3180 2 180.00 -1.3180 2
35 34 33 85 9 0.00 0.5523 3 0.00 0.5523 3
35 36 37 38 9 0.00 0.2134 1 0.00 0.2134 1
35 36 37 38 9 180.00 1.4267 2 180.00 1.4267 2
35 36 37 38 9 0.00 0.6945 3 0.00 0.6945 3
35 36 37 92 9 0.00 1.3389 1 0.00 1.3389 1
35 36 37 92 9 180.00 -1.3180 2 180.00 -1.3180 2
35 36 37 92 9 0.00 0.5523 3 0.00 0.5523 3
35 36 37 93 9 0.00 1.3389 1 0.00 1.3389 1
35 36 37 93 9 180.00 -1.3180 2 180.00 -1.3180 2
35 36 37 93 9 0.00 0.5523 3 0.00 0.5523 3
36 35 34 86 9 0.00 1.3389 1 0.00 1.3389 1
36 35 34 86 9 180.00 -1.3180 2 180.00 -1.3180 2
36 35 34 86 9 0.00 0.5523 3 0.00 0.5523 3
36 35 34 87 9 0.00 1.3389 1 0.00 1.3389 1
36 35 34 87 9 180.00 -1.3180 2 180.00 -1.3180 2
36 35 34 87 9 0.00 0.5523 3 0.00 0.5523 3
36 37 38 39 9 0.00 0.2134 1 0.00 0.2134 1
36 37 38 39 9 180.00 1.4267 2 180.00 1.4267 2
36 37 38 39 9 0.00 0.6945 3 0.00 0.6945 3
36 37 38 94 9 0.00 1.3389 1 0.00 1.3389 1
36 37 38 94 9 180.00 -1.3180 2 180.00 -1.3180 2
36 37 38 94 9 0.00 0.5523 3 0.00 0.5523 3
36 37 38 95 9 0.00 1.3389 1 0.00 1.3389 1
36 37 38 95 9 180.00 -1.3180 2 180.00 -1.3180 2
36 37 38 95 9 0.00 0.5523 3 0.00 0.5523 3
37 36 35 88 9 0.00 1.3389 1 0.00 1.3389 1
37 36 35 88 9 180.00 -1.3180 2 180.00 -1.3180 2
37 36 35 88 9 0.00 0.5523 3 0.00 0.5523 3
37 36 35 89 9 0.00 1.3389 1 0.00 1.3389 1
37 36 35 89 9 180.00 -1.3180 2 180.00 -1.3180 2
37 36 35 89 9 0.00 0.5523 3 0.00 0.5523 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 96 9 0.00 1.3389 1 0.00 1.3389 1
37 38 39 96 9 180.00 -1.3180 2 180.00 -1.3180 2
37 38 39 96 9 0.00 0.5523 3 0.00 0.5523 3
37 38 39 97 9 0.00 1.3389 1 0.00 1.3389 1
37 38 39 97 9 180.00 -1.3180 2 180.00 -1.3180 2
37 38 39 97 9 0.00 0.5523 3 0.00 0.5523 3
38 37 36 90 9 0.00 1.3389 1 0.00 1.3389 1
38 37 36 90 9 180.00 -1.3180 2 180.00 -1.3180 2
38 37 36 90 9 0.00 0.5523 3 0.00 0.5523 3
38 37 36 91 9 0.00 1.3389 1 0.00 1.3389 1
38 37 36 91 9 180.00 -1.3180 2 180.00 -1.3180 2
38 37 36 91 9 0.00 0.5523 3 0.00 0.5523 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 98 9 0.00 1.3389 1 0.00 1.3389 1
38 39 40 98 9 180.00 -1.3180 2 180.00 -1.3180 2
38 39 40 98 9 0.00 0.5523 3 0.00 0.5523 3
38 39 40 99 9 0.00 1.3389 1 0.00 1.3389 1
38 39 40 99 9 180.00 -1.3180 2 180.00 -1.3180 2
38 39 40 99 9 0.00 0.5523 3 0.00 0.5523 3
39 38 37 92 9 0.00 1.3389 1 0.00 1.3389 1
39 38 37 92 9 180.00 -1.3180 2 180.00 -1.3180 2
39 38 37 92 9 0.00 0.5523 3 0.00 0.5523 3
39 38 37 93 9 0.00 1.3389 1 0.00 1.3389 1
39 38 37 93 9 180.00 -1.3180 2 180.00 -1.3180 2
39 38 37 93 9 0.00 0.5523 3 0.00 0.5523 3
39 40 41 42 9 0.00 0.2134 1 0.00 0.2134 1
39 40 41 42 9 180.00 1.4267 2 180.00 1.4267 2
39 40 41 42 9 0.00 0.6945 3 0.00 0.6945 3
39 40 41 100 9 0.00 1.3389 1 0.00 1.3389 1
39 40 41 100 9 180.00 -1.3180 2 180.00 -1.3180 2
39 40 41 100 9 0.00 0.5523 3 0.00 0.5523 3
39 40 41 101 9 0.00 1.3389 1 0.00 1.3389 1
39 40 41 101 9 180.00 -1.3180 2 180.00 -1.3180 2
39 40 41 101 9 0.00 0.5523 3 0.00 0.5523 3
40 39 38 94 9 0.00 1.3389 1 0.00 1.3389 1
40 39 38 94 9 180.00 -1.3180 2 180.00 -1.3180 2
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40 39 38 95 9 0.00 1.3389 1 0.00 1.3389 1
40 39 38 95 9 180.00 -1.3180 2 180.00 -1.3180 2
40 39 38 95 9 0.00 0.5523 3 0.00 0.5523 3
40 41 42 43 9 0.00 0.1381 1 0.00 0.1381 1
40 41 42 43 9 180.00 -0.3264 2 180.00 -0.3264 2
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40 41 42 102 9 0.00 1.3389 1 0.00 1.3389 1
40 41 42 102 9 180.00 -1.3180 2 180.00 -1.3180 2
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40 41 42 103 9 0.00 1.3389 1 0.00 1.3389 1
40 41 42 103 9 180.00 -1.3180 2 180.00 -1.3180 2
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41 40 39 96 9 0.00 1.3389 1 0.00 1.3389 1
41 40 39 96 9 180.00 -1.3180 2 180.00 -1.3180 2
41 40 39 96 9 0.00 0.5523 3 0.00 0.5523 3
41 40 39 97 9 0.00 1.3389 1 0.00 1.3389 1
41 40 39 97 9 180.00 -1.3180 2 180.00 -1.3180 2
41 40 39 97 9 0.00 0.5523 3 0.00 0.5523 3
41 42 43 44 9 0.00 1.7238 1 0.00 1.7238 1
41 42 43 44 9 180.00 0.2929 2 180.00 0.2929 2
41 42 43 44 9 0.00 0.6820 3 0.00 0.6820 3
42 41 40 98 9 0.00 1.3389 1 0.00 1.3389 1
42 41 40 98 9 180.00 -1.3180 2 180.00 -1.3180 2
42 41 40 98 9 0.00 0.5523 3 0.00 0.5523 3
42 41 40 99 9 0.00 1.3389 1 0.00 1.3389 1
42 41 40 99 9 180.00 -1.3180 2 180.00 -1.3180 2
42 41 40 99 9 0.00 0.5523 3 0.00 0.5523 3
43 1 2 45 9 180.00 4.1840 2 180.00 4.1840 2
43 1 4 47 9 180.00 4.1840 2 180.00 4.1840 2
43 42 41 100 9 0.00 -0.5356 1 0.00 -0.5356 1
43 42 41 100 9 180.00 0.1213 2 180.00 0.1213 2
43 42 41 101 9 0.00 -0.5356 1 0.00 -0.5356 1
43 42 41 101 9 180.00 0.1213 2 180.00 0.1213 2
44 43 42 102 9 0.00 1.3807 1 0.00 1.3807 1
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44 43 42 103 9 0.00 1.3807 1 0.00 1.3807 1
44 43 42 103 9 180.00 -2.9455 2 180.00 -2.9455 2
44 43 42 103 9 0.00 0.6443 3 0.00 0.6443 3
45 2 3 46 9 180.00 14.6440 2 180.00 14.6440 2
46 3 6 49 9 180.00 14.6440 2 180.00 14.6440 2
47 4 5 48 9 180.00 14.6440 2 180.00 14.6440 2
48 5 6 49 9 180.00 14.6440 2 180.00 14.6440 2
49 7 8 51 9 180.00 14.6440 2 180.00 14.6440 2
49 7 10 53 9 180.00 14.6440 2 180.00 14.6440 2
51 8 9 52 9 180.00 14.6440 2 180.00 14.6440 2
52 9 12 55 9 180.00 14.6440 2 180.00 14.6440 2
53 10 11 54 9 180.00 14.6440 2 180.00 14.6440 2
54 11 12 55 9 180.00 14.6440 2 180.00 14.6440 2
55 13 14 57 9 180.00 14.6440 2 180.00 14.6440 2
55 13 16 59 9 180.00 14.6440 2 180.00 14.6440 2
57 14 15 58 9 180.00 14.6440 2 180.00 14.6440 2
58 15 18 61 9 180.00 14.6440 2 180.00 14.6440 2
59 16 17 60 9 180.00 14.6440 2 180.00 14.6440 2
60 17 18 61 9 180.00 14.6440 2 180.00 14.6440 2
61 19 20 63 9 180.00 14.6440 2 180.00 14.6440 2
61 19 24 69 9 180.00 14.6440 2 180.00 14.6440 2
63 20 21 64 9 180.00 14.6440 2 180.00 14.6440 2
64 21 22 65 9 180.00 14.6440 2 180.00 14.6440 2
65 22 23 68 9 180.00 14.6440 2 180.00 14.6440 2
68 23 24 69 9 180.00 14.6440 2 180.00 14.6440 2
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97 39 40 99 9 0.00 0.5941 1 0.00 0.5941 1
97 39 40 99 9 180.00 -2.8995 2 180.00 -2.8995 2
97 39 40 99 9 0.00 0.6569 3 0.00 0.6569 3
98 40 41 100 9 0.00 0.5941 1 0.00 0.5941 1
98 40 41 100 9 180.00 -2.8995 2 180.00 -2.8995 2
98 40 41 100 9 0.00 0.6569 3 0.00 0.6569 3
98 40 41 101 9 0.00 0.5941 1 0.00 0.5941 1
98 40 41 101 9 180.00 -2.8995 2 180.00 -2.8995 2
98 40 41 101 9 0.00 0.6569 3 0.00 0.6569 3
99 40 41 100 9 0.00 0.5941 1 0.00 0.5941 1
99 40 41 100 9 180.00 -2.8995 2 180.00 -2.8995 2
99 40 41 100 9 0.00 0.6569 3 0.00 0.6569 3
99 40 41 101 9 0.00 0.5941 1 0.00 0.5941 1
99 40 41 101 9 180.00 -2.8995 2 180.00 -2.8995 2
99 40 41 101 9 0.00 0.6569 3 0.00 0.6569 3
100 41 42 102 9 0.00 0.5941 1 0.00 0.5941 1
100 41 42 102 9 180.00 -2.8995 2 180.00 -2.8995 2
100 41 42 102 9 0.00 0.6569 3 0.00 0.6569 3
100 41 42 103 9 0.00 0.5941 1 0.00 0.5941 1
100 41 42 103 9 180.00 -2.8995 2 180.00 -2.8995 2
100 41 42 103 9 0.00 0.6569 3 0.00 0.6569 3
101 41 42 102 9 0.00 0.5941 1 0.00 0.5941 1
101 41 42 102 9 180.00 -2.8995 2 180.00 -2.8995 2
101 41 42 102 9 0.00 0.6569 3 0.00 0.6569 3
101 41 42 103 9 0.00 0.5941 1 0.00 0.5941 1
101 41 42 103 9 180.00 -2.8995 2 180.00 -2.8995 2
101 41 42 103 9 0.00 0.6569 3 0.00 0.6569 3

[ dihedrals ]
; ai aj ak al fu xi0 kxi xi0 kxi
1 2 4 43 2 0.00 16.2590 0.00 16.2590
2 3 1 45 2 0.00 9.0291 0.00 9.0291
4 5 1 47 2 0.00 9.0291 0.00 9.0291
3 6 2 46 2 0.00 9.0291 0.00 9.0291
43 42 1 44 2 0.00 83.1026 0.00 83.1026
42 41 43 102 2 0.00 0.0000 0.00 0.0000
42 41 43 103 2 0.00 0.0000 0.00 0.0000
41 40 42 100 2 0.00 0.0000 0.00 0.0000
41 40 42 101 2 0.00 0.0000 0.00 0.0000
40 39 41 98 2 0.00 0.0000 0.00 0.0000
40 39 41 99 2 0.00 0.0000 0.00 0.0000
39 38 40 96 2 0.00 0.0000 0.00 0.0000
39 38 40 97 2 0.00 0.0000 0.00 0.0000
38 37 39 94 2 0.00 0.0000 0.00 0.0000
38 37 39 95 2 0.00 0.0000 0.00 0.0000
37 36 38 92 2 0.00 0.0000 0.00 0.0000
37 36 38 93 2 0.00 0.0000 0.00 0.0000
36 35 37 90 2 0.00 0.0000 0.00 0.0000
36 35 37 91 2 0.00 0.0000 0.00 0.0000
35 34 36 88 2 0.00 0.0000 0.00 0.0000
35 34 36 89 2 0.00 0.0000 0.00 0.0000
34 33 35 86 2 0.00 0.0000 0.00 0.0000
34 33 35 87 2 0.00 0.0000 0.00 0.0000
33 32 34 84 2 0.00 0.0000 0.00 0.0000
33 32 34 85 2 0.00 0.0000 0.00 0.0000
32 31 33 82 2 0.00 0.0000 0.00 0.0000
32 31 33 83 2 0.00 0.0000 0.00 0.0000
31 30 32 80 2 0.00 0.0000 0.00 0.0000
31 30 32 81 2 0.00 0.0000 0.00 0.0000
30 29 31 78 2 0.00 0.0000 0.00 0.0000
30 29 31 79 2 0.00 0.0000 0.00 0.0000
29 28 30 76 2 0.00 0.0000 0.00 0.0000
29 28 30 77 2 0.00 0.0000 0.00 0.0000
28 27 29 74 2 0.00 0.0000 0.00 0.0000
28 27 29 75 2 0.00 0.0000 0.00 0.0000
27 26 28 72 2 0.00 0.0000 0.00 0.0000
27 26 28 73 2 0.00 0.0000 0.00 0.0000
26 25 27 70 2 0.00 0.0000 0.00 0.0000
26 25 27 71 2 0.00 0.0000 0.00 0.0000
5 6 4 48 2 0.00 9.0291 0.00 9.0291
6 5 3 49 2 0.00 27.6981 0.00 27.6981
49 7 6 50 2 0.00 -3.0125 0.00 -3.0125
7 10 49 8 2 0.00 27.6981 0.00 27.6981
8 9 7 51 2 0.00 9.0291 0.00 9.0291
10 11 7 53 2 0.00 9.0291 0.00 9.0291
9 12 8 52 2 0.00 9.0291 0.00 9.0291
11 12 10 54 2 0.00 9.0291 0.00 9.0291
12 11 9 55 2 0.00 27.6981 0.00 27.6981
55 13 12 56 2 0.00 -3.0125 0.00 -3.0125
13 16 55 14 2 0.00 27.6981 0.00 27.6981
14 15 13 57 2 0.00 9.0291 0.00 9.0291
16 17 13 59 2 0.00 9.0291 0.00 9.0291
15 18 14 58 2 0.00 9.0291 0.00 9.0291
17 18 16 60 2 0.00 9.0291 0.00 9.0291
18 17 15 61 2 0.00 27.6981 0.00 27.6981
61 19 18 62 2 0.00 -3.0125 0.00 -3.0125
19 24 61 20 2 0.00 27.6981 0.00 27.6981
20 21 19 63 2 0.00 9.0291 0.00 9.0291
21 22 20 64 2 0.00 9.0291 0.00 9.0291
22 65 21 23 2 0.00 27.6981 0.00 27.6981
65 66 22 67 2 0.00 2.4100 0.00 2.4100
23 24 22 68 2 0.00 9.0291 0.00 9.0291
24 23 19 69 2 0.00 9.0291 0.00 9.0291
25 104 26 105 2 0.00 0.0000 0.00 0.0000
25 104 26 106 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
44 1 1000 1000 1000
49 1 1000 1000 1000
55 1 1000 1000 1000
61 1 1000 1000 1000
65 1 1000 1000 1000
#endif

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Saturday, February 28, 2015

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