; ---- ; 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 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90 36 37 93 9 0.00 0.6569 3 0.00 0.6569 3 91 36 37 92 9 0.00 0.5941 1 0.00 0.5941 1 91 36 37 92 9 180.00 -2.8995 2 180.00 -2.8995 2 91 36 37 92 9 0.00 0.6569 3 0.00 0.6569 3 91 36 37 93 9 0.00 0.5941 1 0.00 0.5941 1 91 36 37 93 9 180.00 -2.8995 2 180.00 -2.8995 2 91 36 37 93 9 0.00 0.6569 3 0.00 0.6569 3 92 37 38 94 9 0.00 0.5941 1 0.00 0.5941 1 92 37 38 94 9 180.00 -2.8995 2 180.00 -2.8995 2 92 37 38 94 9 0.00 0.6569 3 0.00 0.6569 3 92 37 38 95 9 0.00 0.5941 1 0.00 0.5941 1 92 37 38 95 9 180.00 -2.8995 2 180.00 -2.8995 2 92 37 38 95 9 0.00 0.6569 3 0.00 0.6569 3 93 37 38 94 9 0.00 0.5941 1 0.00 0.5941 1 93 37 38 94 9 180.00 -2.8995 2 180.00 -2.8995 2 93 37 38 94 9 0.00 0.6569 3 0.00 0.6569 3 93 37 38 95 9 0.00 0.5941 1 0.00 0.5941 1 93 37 38 95 9 180.00 -2.8995 2 180.00 -2.8995 2 93 37 38 95 9 0.00 0.6569 3 0.00 0.6569 3 94 38 39 96 9 0.00 0.5941 1 0.00 0.5941 1 94 38 39 96 9 180.00 -2.8995 2 180.00 -2.8995 2 94 38 39 96 9 0.00 0.6569 3 0.00 0.6569 3 94 38 39 97 9 0.00 0.5941 1 0.00 0.5941 1 94 38 39 97 9 180.00 -2.8995 2 180.00 -2.8995 2 94 38 39 97 9 0.00 0.6569 3 0.00 0.6569 3 95 38 39 96 9 0.00 0.5941 1 0.00 0.5941 1 95 38 39 96 9 180.00 -2.8995 2 180.00 -2.8995 2 95 38 39 96 9 0.00 0.6569 3 0.00 0.6569 3 95 38 39 97 9 0.00 0.5941 1 0.00 0.5941 1 95 38 39 97 9 180.00 -2.8995 2 180.00 -2.8995 2 95 38 39 97 9 0.00 0.6569 3 0.00 0.6569 3 96 39 40 98 9 0.00 0.5941 1 0.00 0.5941 1 96 39 40 98 9 180.00 -2.8995 2 180.00 -2.8995 2 96 39 40 98 9 0.00 0.6569 3 0.00 0.6569 3 96 39 40 99 9 0.00 0.5941 1 0.00 0.5941 1 96 39 40 99 9 180.00 -2.8995 2 180.00 -2.8995 2 96 39 40 99 9 0.00 0.6569 3 0.00 0.6569 3 97 39 40 98 9 0.00 0.5941 1 0.00 0.5941 1 97 39 40 98 9 180.00 -2.8995 2 180.00 -2.8995 2 97 39 40 98 9 0.00 0.6569 3 0.00 0.6569 3 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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