; ; Lipid A topology for use with GROMOS 53A6. Thomas Piggot 2011 ; ; If you use this topology please read and cite: ; ; Electroporation of the E. coli and S. aureus Membranes: Molecular Dynamics Simulations of Complex Bacterial Membranes ; http://pubs.acs.org/doi/abs/10.1021/jp207013v ; [ moleculetype ] ; Name nrexcl LAMP 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 1 LAMP rtp LAMP q -4.0 1 CH1 1 LAMP C1 1 0.232 13.019 ; 2 OA 1 LAMP O1 1 -0.36 15.9994 ; 3 OA 1 LAMP O5 1 -0.48 15.9994 ; 4 CH1 1 LAMP C5 1 0.376 13.019 ; 5 CH2 1 LAMP C62 1 0.232 14.027 ; 6 CH1 1 LAMP C52 2 0.376 13.019 ; 7 OA 1 LAMP O52 2 -0.48 15.9994 ; 8 CH1 1 LAMP C12 2 0.232 13.019 ; 9 OA 1 LAMP OP21 3 -0.721 15.9994 ; 10 P 1 LAMP P2 3 1.596 30.9738 ; 11 OM 1 LAMP OP22 3 -1.001 15.9994 ; 12 OM 1 LAMP OP23 3 -1.001 15.9994 ; 13 OM 1 LAMP OP24 3 -1.001 15.9994 ; 14 CH2 1 LAMP C6 4 0.232 14.027 ; 15 OA 1 LAMP O6 4 -0.642 15.9994 ; 16 H 1 LAMP HO6 4 0.41 1.008 ; 17 CH1 1 LAMP C4 5 0.232 13.019 ; 18 OA 1 LAMP OP11 5 -0.825 15.9994 ; 19 P 1 LAMP P1 5 1.596 30.9738 ; 20 OM 1 LAMP OP12 5 -1.001 15.9994 ; 21 OM 1 LAMP OP13 5 -1.001 15.9994 ; 22 OM 1 LAMP OP14 5 -1.001 15.9994 ; 23 CH1 1 LAMP C2 6 0 13.019 ; 24 N 1 LAMP N2 6 -0.31 14.0067 ; 25 H 1 LAMP HN2 6 0.31 1.008 ; 26 C 1 LAMP CC1 7 0.45 12.011 ; 27 O 1 LAMP OC1 7 -0.45 15.9994 ; 28 CH1 1 LAMP C3 8 0.5 13.019 ; 29 OE 1 LAMP O3 8 -0.7 15.9994 ; 30 C 1 LAMP CA1 8 0.8 12.011 ; 31 O 1 LAMP OA1 8 -0.6 15.9994 ; 32 CH1 1 LAMP C42 9 0.232 13.019 ; 33 OA 1 LAMP O42 9 -0.642 15.9994 ; 34 H 1 LAMP HO42 9 0.41 1.008 ; 35 CH1 1 LAMP C22 10 0 13.019 ; 36 N 1 LAMP N22 10 -0.31 14.0067 ; 37 H 1 LAMP HN22 10 0.31 1.008 ; 38 C 1 LAMP CF1 11 0.45 12.011 ; 39 O 1 LAMP OF1 11 -0.45 15.9994 ; 40 CH1 1 LAMP C32 12 0.5 13.019 ; 41 OE 1 LAMP O32 12 -0.7 15.9994 ; 42 C 1 LAMP CE1 12 0.8 12.011 ; 43 O 1 LAMP OE1 12 -0.6 15.9994 ; 44 CH2 1 LAMP CE2 13 0 14.027 ; 45 CH2 1 LAMP CA2 14 0.4 14.027 ; 46 CH1 1 LAMP CA3 14 0.3 13.019 ; 47 OE 1 LAMP OA3 14 -0.7 15.9994 ; 48 C 1 LAMP CB1 14 0.7 12.011 ; 49 O 1 LAMP OB1 14 -0.7 15.9994 ; 50 CH2 1 LAMP CC2 15 0.4 14.027 ; 51 CH1 1 LAMP CC3 15 0.3 13.019 ; 52 OE 1 LAMP OC3 15 -0.7 15.9994 ; 53 C 1 LAMP CD1 15 0.7 12.011 ; 54 O 1 LAMP OD1 15 -0.7 15.9994 ; 55 CH2 1 LAMP CF2 16 0 14.027 ; 56 CH1 1 LAMP CE3 17 0.266 13.019 ; 57 OA 1 LAMP OE3 17 -0.674 15.9994 ; 58 H 1 LAMP HE3 17 0.408 1.008 ; 59 CH1 1 LAMP CF3 18 0.266 13.019 ; 60 OA 1 LAMP OF3 18 -0.674 15.9994 ; 61 H 1 LAMP HF3 18 0.408 1.008 ; 62 CH2 1 LAMP CA4 19 0 14.027 ; 63 CH2 1 LAMP CA5 19 0 14.027 ; 64 CH2 1 LAMP CA6 20 0 14.027 ; 65 CH2 1 LAMP CA7 20 0 14.027 ; 66 CH2 1 LAMP CA8 21 0 14.027 ; 67 CH2 1 LAMP CA9 21 0 14.027 ; 68 CH2 1 LAMP CA10 22 0 14.027 ; 69 CH2 1 LAMP CA11 22 0 14.027 ; 70 CH2 1 LAMP CA12 23 0 14.027 ; 71 CH2 1 LAMP CA13 23 0 14.027 ; 72 CH3 1 LAMP CA14 24 0 15.035 ; 73 CH2 1 LAMP CB2 25 0 14.027 ; 74 CH2 1 LAMP CB3 25 0 14.027 ; 75 CH2 1 LAMP CB4 26 0 14.027 ; 76 CH2 1 LAMP CB5 26 0 14.027 ; 77 CH2 1 LAMP CB6 27 0 14.027 ; 78 CH2 1 LAMP CB7 27 0 14.027 ; 79 CH2 1 LAMP CB8 28 0 14.027 ; 80 CH2 1 LAMP CB9 28 0 14.027 ; 81 CH2 1 LAMP CB10 29 0 14.027 ; 82 CH2 1 LAMP CB11 29 0 14.027 ; 83 CH2 1 LAMP CB12 30 0 14.027 ; 84 CH2 1 LAMP CB13 30 0 14.027 ; 85 CH3 1 LAMP CB14 31 0 15.035 ; 86 CH2 1 LAMP CC4 32 0 14.027 ; 87 CH2 1 LAMP CC5 32 0 14.027 ; 88 CH2 1 LAMP CC6 33 0 14.027 ; 89 CH2 1 LAMP CC7 33 0 14.027 ; 90 CH2 1 LAMP CC8 34 0 14.027 ; 91 CH2 1 LAMP CC9 34 0 14.027 ; 92 CH2 1 LAMP CC10 35 0 14.027 ; 93 CH2 1 LAMP CC11 35 0 14.027 ; 94 CH2 1 LAMP CC12 36 0 14.027 ; 95 CH2 1 LAMP CC13 36 0 14.027 ; 96 CH3 1 LAMP CC14 37 0 15.035 ; 97 CH2 1 LAMP CD2 38 0 14.027 ; 98 CH2 1 LAMP CD3 38 0 14.027 ; 99 CH2 1 LAMP CD4 39 0 14.027 ; 100 CH2 1 LAMP CD5 39 0 14.027 ; 101 CH2 1 LAMP CD6 40 0 14.027 ; 102 CH2 1 LAMP CD7 40 0 14.027 ; 103 CH2 1 LAMP CD8 41 0 14.027 ; 104 CH2 1 LAMP CD9 41 0 14.027 ; 105 CH2 1 LAMP CD10 42 0 14.027 ; 106 CH2 1 LAMP CD11 42 0 14.027 ; 107 CH3 1 LAMP CD12 43 0 15.035 ; 108 CH2 1 LAMP CE4 44 0 14.027 ; 109 CH2 1 LAMP CE5 44 0 14.027 ; 110 CH2 1 LAMP CE6 45 0 14.027 ; 111 CH2 1 LAMP CE7 45 0 14.027 ; 112 CH2 1 LAMP CE8 46 0 14.027 ; 113 CH2 1 LAMP CE9 46 0 14.027 ; 114 CH2 1 LAMP CE10 47 0 14.027 ; 115 CH2 1 LAMP CE11 47 0 14.027 ; 116 CH2 1 LAMP CE12 48 0 14.027 ; 117 CH2 1 LAMP CE13 48 0 14.027 ; 118 CH3 1 LAMP CE14 49 0 15.035 ; 119 CH2 1 LAMP CF4 50 0 14.027 ; 120 CH2 1 LAMP CF5 50 0 14.027 ; 121 CH2 1 LAMP CF6 51 0 14.027 ; 122 CH2 1 LAMP CF7 51 0 14.027 ; 123 CH2 1 LAMP CF8 52 0 14.027 ; 124 CH2 1 LAMP CF9 52 0 14.027 ; 125 CH2 1 LAMP CF10 53 0 14.027 ; 126 CH2 1 LAMP CF11 53 0 14.027 ; 127 CH2 1 LAMP CF12 54 0 14.027 ; 128 CH2 1 LAMP CF13 54 0 14.027 ; 129 CH3 1 LAMP CF14 55 0 15.035 ; [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_20 1 3 2 gb_20 1 23 2 gb_26 2 5 2 gb_20 3 4 2 gb_20 4 14 2 gb_26 4 17 2 gb_26 5 6 2 gb_26 6 7 2 gb_20 6 32 2 gb_26 7 8 2 gb_20 8 9 2 gb_18 8 35 2 gb_26 9 10 2 gb_28 10 11 2 gb_24 10 12 2 gb_24 10 13 2 gb_24 14 15 2 gb_20 15 16 2 gb_1 17 18 2 gb_18 17 28 2 gb_26 18 19 2 gb_28 19 20 2 gb_24 19 21 2 gb_24 19 22 2 gb_24 23 24 2 gb_21 23 28 2 gb_26 24 25 2 gb_2 24 26 2 gb_10 26 27 2 gb_5 26 50 2 gb_27 28 29 2 gb_18 29 30 2 gb_10 30 31 2 gb_5 30 45 2 gb_23 32 33 2 gb_20 32 40 2 gb_26 33 34 2 gb_1 35 36 2 gb_21 35 40 2 gb_26 36 37 2 gb_2 36 38 2 gb_10 38 39 2 gb_5 38 55 2 gb_27 40 41 2 gb_20 41 42 2 gb_10 42 43 2 gb_5 42 44 2 gb_23 44 56 2 gb_27 45 46 2 gb_27 46 47 2 gb_18 46 62 2 gb_27 47 48 2 gb_10 48 49 2 gb_5 48 73 2 gb_23 50 51 2 gb_27 51 52 2 gb_18 51 86 2 gb_27 52 53 2 gb_10 53 54 2 gb_5 53 97 2 gb_23 55 59 2 gb_27 56 57 2 gb_18 56 108 2 gb_27 57 58 2 gb_1 59 60 2 gb_18 59 119 2 gb_27 60 61 2 gb_1 62 63 2 gb_27 63 64 2 gb_27 64 65 2 gb_27 65 66 2 gb_27 66 67 2 gb_27 67 68 2 gb_27 68 69 2 gb_27 69 70 2 gb_27 70 71 2 gb_27 71 72 2 gb_27 73 74 2 gb_27 74 75 2 gb_27 75 76 2 gb_27 76 77 2 gb_27 77 78 2 gb_27 78 79 2 gb_27 79 80 2 gb_27 80 81 2 gb_27 81 82 2 gb_27 82 83 2 gb_27 83 84 2 gb_27 84 85 2 gb_27 86 87 2 gb_27 87 88 2 gb_27 88 89 2 gb_27 89 90 2 gb_27 90 91 2 gb_27 91 92 2 gb_27 92 93 2 gb_27 93 94 2 gb_27 94 95 2 gb_27 95 96 2 gb_27 97 98 2 gb_27 98 99 2 gb_27 99 100 2 gb_27 100 101 2 gb_27 101 102 2 gb_27 102 103 2 gb_27 103 104 2 gb_27 104 105 2 gb_27 105 106 2 gb_27 106 107 2 gb_27 108 109 2 gb_27 109 110 2 gb_27 110 111 2 gb_27 111 112 2 gb_27 112 113 2 gb_27 113 114 2 gb_27 114 115 2 gb_27 115 116 2 gb_27 116 117 2 gb_27 117 118 2 gb_27 119 120 2 gb_27 120 121 2 gb_27 121 122 2 gb_27 122 123 2 gb_27 123 124 2 gb_27 124 125 2 gb_27 125 126 2 gb_27 126 127 2 gb_27 127 128 2 gb_27 128 129 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 6 1 1 14 1 1 17 1 1 25 1 1 26 1 1 29 1 2 4 1 2 7 1 2 24 1 2 28 1 2 32 1 3 5 1 3 15 1 3 18 1 3 24 1 3 28 1 4 16 1 4 19 1 4 23 1 4 29 1 5 8 1 5 23 1 5 33 1 5 40 1 6 9 1 6 34 1 6 35 1 6 41 1 7 10 1 7 33 1 7 36 1 7 40 1 8 11 1 8 12 1 8 13 1 8 32 1 8 37 1 8 38 1 8 41 1 9 36 1 9 40 1 10 35 1 14 18 1 14 28 1 15 17 1 17 20 1 17 21 1 17 22 1 17 24 1 17 30 1 18 23 1 18 29 1 19 28 1 23 27 1 23 30 1 23 50 1 24 29 1 24 51 1 25 27 1 25 28 1 25 50 1 26 28 1 26 52 1 26 86 1 27 51 1 28 31 1 28 45 1 29 46 1 30 47 1 30 62 1 31 46 1 32 36 1 32 42 1 33 35 1 33 41 1 34 40 1 35 39 1 35 42 1 35 55 1 36 41 1 36 59 1 37 39 1 37 40 1 37 55 1 38 40 1 38 60 1 38 119 1 39 59 1 40 43 1 40 44 1 41 56 1 42 57 1 42 108 1 43 56 1 44 58 1 44 109 1 45 48 1 45 63 1 46 49 1 46 64 1 46 73 1 47 63 1 47 74 1 48 62 1 48 75 1 49 74 1 50 53 1 50 87 1 51 54 1 51 88 1 51 97 1 52 87 1 52 98 1 53 86 1 53 99 1 54 98 1 55 61 1 55 120 1 56 110 1 57 109 1 58 108 1 59 121 1 60 120 1 61 119 1 62 65 1 63 66 1 64 67 1 65 68 1 66 69 1 67 70 1 68 71 1 69 72 1 73 76 1 74 77 1 75 78 1 76 79 1 77 80 1 78 81 1 79 82 1 80 83 1 81 84 1 82 85 1 86 89 1 87 90 1 88 91 1 89 92 1 90 93 1 91 94 1 92 95 1 93 96 1 97 100 1 98 101 1 99 102 1 100 103 1 101 104 1 102 105 1 103 106 1 104 107 1 108 111 1 109 112 1 110 113 1 111 114 1 112 115 1 113 116 1 114 117 1 115 118 1 119 122 1 120 123 1 121 124 1 122 125 1 123 126 1 124 127 1 125 128 1 126 129 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 2 ga_9 2 1 23 2 ga_9 3 1 23 2 ga_9 1 2 5 2 ga_10 1 3 4 2 ga_10 3 4 14 2 ga_9 3 4 17 2 ga_9 14 4 17 2 ga_8 2 5 6 2 ga_9 5 6 7 2 ga_9 5 6 32 2 ga_8 7 6 32 2 ga_9 6 7 8 2 ga_10 7 8 9 2 ga_9 7 8 35 2 ga_9 9 8 35 2 ga_9 8 9 10 2 ga_26 9 10 11 2 109.60 932.53 9 10 12 2 109.60 932.53 9 10 13 2 109.60 932.53 11 10 12 2 120.00 1338.88 11 10 13 2 120.00 1338.88 12 10 13 2 120.00 1338.88 4 14 15 2 ga_9 14 15 16 2 ga_12 4 17 18 2 ga_9 4 17 28 2 ga_8 18 17 28 2 ga_9 17 18 19 2 ga_26 18 19 20 2 109.60 932.53 18 19 21 2 109.60 932.53 18 19 22 2 109.60 932.53 20 19 21 2 120.00 1338.88 20 19 22 2 120.00 1338.88 21 19 22 2 120.00 1338.88 1 23 24 2 ga_9 1 23 28 2 ga_8 24 23 28 2 ga_9 23 24 25 2 ga_18 23 24 26 2 ga_31 25 24 26 2 ga_32 24 26 27 2 ga_33 24 26 50 2 ga_19 27 26 50 2 ga_30 17 28 23 2 ga_8 17 28 29 2 ga_9 23 28 29 2 ga_9 28 29 30 2 ga_22 29 30 31 2 ga_31 29 30 45 2 ga_16 31 30 45 2 ga_35 6 32 33 2 ga_9 6 32 40 2 ga_8 33 32 40 2 ga_9 32 33 34 2 ga_12 8 35 36 2 ga_9 8 35 40 2 ga_8 36 35 40 2 ga_9 35 36 37 2 ga_18 35 36 38 2 ga_31 37 36 38 2 ga_32 36 38 39 2 ga_33 36 38 55 2 ga_19 39 38 55 2 ga_30 32 40 35 2 ga_8 32 40 41 2 ga_9 35 40 41 2 ga_9 40 41 42 2 ga_22 41 42 43 2 ga_31 41 42 44 2 ga_16 43 42 44 2 ga_35 42 44 56 2 ga_15 30 45 46 2 ga_15 45 46 47 2 ga_13 45 46 62 2 ga_15 47 46 62 2 ga_13 46 47 48 2 ga_22 47 48 49 2 ga_31 47 48 73 2 ga_16 49 48 73 2 ga_35 26 50 51 2 ga_15 50 51 52 2 ga_13 50 51 86 2 ga_15 52 51 86 2 ga_13 51 52 53 2 ga_22 52 53 54 2 ga_31 52 53 97 2 ga_16 54 53 97 2 ga_35 38 55 59 2 ga_15 44 56 57 2 ga_15 44 56 108 2 ga_15 57 56 108 2 ga_15 56 57 58 2 ga_12 55 59 60 2 ga_15 55 59 119 2 ga_15 60 59 119 2 ga_15 59 60 61 2 ga_12 46 62 63 2 ga_15 62 63 64 2 ga_15 63 64 65 2 ga_15 64 65 66 2 ga_15 65 66 67 2 ga_15 66 67 68 2 ga_15 67 68 69 2 ga_15 68 69 70 2 ga_15 69 70 71 2 ga_15 70 71 72 2 ga_15 48 73 74 2 ga_15 73 74 75 2 ga_15 74 75 76 2 ga_15 75 76 77 2 ga_15 76 77 78 2 ga_15 77 78 79 2 ga_15 78 79 80 2 ga_15 79 80 81 2 ga_15 80 81 82 2 ga_15 81 82 83 2 ga_15 82 83 84 2 ga_15 83 84 85 2 ga_15 51 86 87 2 ga_15 86 87 88 2 ga_15 87 88 89 2 ga_15 88 89 90 2 ga_15 89 90 91 2 ga_15 90 91 92 2 ga_15 91 92 93 2 ga_15 92 93 94 2 ga_15 93 94 95 2 ga_15 94 95 96 2 ga_15 53 97 98 2 ga_15 97 98 99 2 ga_15 98 99 100 2 ga_15 99 100 101 2 ga_15 100 101 102 2 ga_15 101 102 103 2 ga_15 102 103 104 2 ga_15 103 104 105 2 ga_15 104 105 106 2 ga_15 105 106 107 2 ga_15 56 108 109 2 ga_15 108 109 110 2 ga_15 109 110 111 2 ga_15 110 111 112 2 ga_15 111 112 113 2 ga_15 112 113 114 2 ga_15 113 114 115 2 ga_15 114 115 116 2 ga_15 115 116 117 2 ga_15 116 117 118 2 ga_15 59 119 120 2 ga_15 119 120 121 2 ga_15 120 121 122 2 ga_15 121 122 123 2 ga_15 122 123 124 2 ga_15 123 124 125 2 ga_15 124 125 126 2 ga_15 125 126 127 2 ga_15 126 127 128 2 ga_15 127 128 129 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 3 1 2 5 1 gd_2 3 1 2 5 1 gd_32 23 1 3 4 1 gd_29 2 1 23 24 1 gd_18 2 1 23 28 1 gd_17 3 1 23 28 1 gd_17 3 1 23 28 1 gd_34 1 2 5 6 1 gd_23 1 3 4 17 1 gd_29 3 4 14 15 1 gd_5 3 4 14 15 1 gd_37 3 4 17 28 1 gd_17 3 4 17 28 1 gd_34 14 4 17 18 1 gd_17 2 5 6 7 1 gd_5 2 5 6 7 1 gd_37 32 6 7 8 1 gd_29 5 6 32 33 1 gd_17 7 6 32 40 1 gd_17 7 6 32 40 1 gd_34 6 7 8 35 1 gd_29 7 8 9 10 1 gd_6 7 8 9 10 1 gd_28 7 8 35 40 1 gd_17 7 8 35 40 1 gd_34 9 8 35 36 1 gd_18 9 8 35 40 1 gd_17 8 9 10 11 1 gd_22 4 14 15 16 1 gd_30 28 17 18 19 1 gd_30 4 17 28 23 1 gd_34 4 17 28 29 1 gd_17 18 17 28 23 1 gd_17 18 17 28 29 1 gd_18 17 18 19 20 1 gd_22 1 23 24 26 1 gd_39 1 23 28 17 1 gd_34 1 23 28 29 1 gd_17 24 23 28 17 1 gd_17 24 23 28 29 1 gd_18 23 24 26 50 1 gd_14 24 26 50 51 1 gd_40 23 28 29 30 1 gd_29 28 29 30 45 1 gd_13 29 30 45 46 1 gd_40 6 32 33 34 1 gd_30 6 32 40 35 1 gd_34 6 32 40 41 1 gd_17 33 32 40 35 1 gd_17 33 32 40 41 1 gd_18 8 35 36 38 1 gd_39 8 35 40 32 1 gd_34 8 35 40 41 1 gd_17 36 35 40 32 1 gd_17 36 35 40 41 1 gd_18 35 36 38 55 1 gd_14 36 38 55 59 1 gd_40 35 40 41 42 1 gd_29 40 41 42 44 1 gd_13 41 42 44 56 1 gd_40 42 44 56 57 1 gd_34 30 45 46 47 1 gd_34 45 46 47 48 1 gd_29 45 46 62 63 1 gd_34 46 47 48 73 1 gd_13 47 48 73 74 1 gd_40 26 50 51 52 1 gd_34 50 51 52 53 1 gd_29 50 51 86 87 1 gd_34 51 52 53 97 1 gd_13 52 53 97 98 1 gd_40 38 55 59 60 1 gd_34 44 56 57 58 1 gd_23 44 56 108 109 1 gd_34 55 59 60 61 1 gd_23 55 59 119 120 1 gd_34 46 62 63 64 1 gd_34 62 63 64 65 1 gd_34 63 64 65 66 1 gd_34 64 65 66 67 1 gd_34 65 66 67 68 1 gd_34 66 67 68 69 1 gd_34 67 68 69 70 1 gd_34 68 69 70 71 1 gd_34 69 70 71 72 1 gd_34 48 73 74 75 1 gd_34 73 74 75 76 1 gd_34 74 75 76 77 1 gd_34 75 76 77 78 1 gd_34 76 77 78 79 1 gd_34 77 78 79 80 1 gd_34 78 79 80 81 1 gd_34 79 80 81 82 1 gd_34 80 81 82 83 1 gd_34 81 82 83 84 1 gd_34 82 83 84 85 1 gd_34 51 86 87 88 1 gd_34 86 87 88 89 1 gd_34 87 88 89 90 1 gd_34 88 89 90 91 1 gd_34 89 90 91 92 1 gd_34 90 91 92 93 1 gd_34 91 92 93 94 1 gd_34 92 93 94 95 1 gd_34 93 94 95 96 1 gd_34 53 97 98 99 1 gd_34 97 98 99 100 1 gd_34 98 99 100 101 1 gd_34 99 100 101 102 1 gd_34 100 101 102 103 1 gd_34 101 102 103 104 1 gd_34 102 103 104 105 1 gd_34 103 104 105 106 1 gd_34 104 105 106 107 1 gd_34 56 108 109 110 1 gd_34 108 109 110 111 1 gd_34 109 110 111 112 1 gd_34 110 111 112 113 1 gd_34 111 112 113 114 1 gd_34 112 113 114 115 1 gd_34 113 114 115 116 1 gd_34 114 115 116 117 1 gd_34 115 116 117 118 1 gd_34 59 119 120 121 1 gd_34 119 120 121 122 1 gd_34 120 121 122 123 1 gd_34 121 122 123 124 1 gd_34 122 123 124 125 1 gd_34 123 124 125 126 1 gd_34 124 125 126 127 1 gd_34 125 126 127 128 1 gd_34 126 127 128 129 1 gd_34 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 2 3 23 2 gi_2 1 28 24 23 2 gi_2 4 3 14 17 2 gi_2 4 18 28 17 2 gi_2 6 7 5 32 2 gi_2 6 33 40 32 2 gi_2 8 7 9 35 2 gi_2 8 40 36 35 2 gi_2 17 23 29 28 2 gi_2 24 23 26 25 2 gi_1 26 50 24 27 2 gi_1 30 29 45 31 2 gi_1 32 35 41 40 2 gi_2 36 35 38 37 2 gi_1 38 55 36 39 2 gi_1 42 41 44 43 2 gi_1 44 108 57 56 2 gi_2 45 62 47 46 2 gi_2 48 47 73 49 2 gi_1 50 86 52 51 2 gi_2 53 52 97 54 2 gi_1 55 119 60 59 2 gi_2