; CsA AMBER12:EHT with AM1-BCC Charges [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.83333333 [ atomtypes ] ; name at.num mass charge ptype sigma epsilon N 7 14.010000 0.00000000 A 0.32499985 0.71128001 CT 6 12.011000 0.00000000 A 0.33996695 0.45772959 H1 1 1.008000 0.00000000 A 0.2471353 0.065688797 CX 6 12.011000 0.00000000 A 0.33996695 0.45772959 OH 8 16.000000 0.00000000 A 0.30664733 0.8803136 HO 1 1.008000 0.00000000 A 0.17817974 4.184e-07 3C 6 12.011000 0.00000000 A 0.33996695 0.45772959 HC 1 1.008000 0.00000000 A 0.26495328 0.065688798 c3 6 12.011000 0.00000000 A 0.33996695 0.45772959 c2 6 12.011000 0.00000000 A 0.33996695 0.35982401 HA 1 1.008000 0.00000000 A 0.25996424 0.062759999 C 6 12.011000 0.00000000 A 0.33996695 0.35982401 O 8 16.000000 0.00000000 A 0.2959922 0.87863997 H 1 1.008000 0.00000000 A 0.10690785 0.065688798 2C 6 12.011000 0.00000000 A 0.33996695 0.45772959 [ moleculetype ] ; Name nrexcl system1 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 1 BMT rtp BMT q 0.0 1 N 1 BMT N 1 -0.465 14.010000 ; 2 CT 1 BMT CA2 2 0.078 12.011000 ; 3 H1 1 BMT HA21 3 0.049 1.008000 ; 4 H1 1 BMT HA22 4 0.049 1.008000 ; 5 H1 1 BMT HA23 5 0.049 1.008000 ; 6 CX 1 BMT CA 6 0.048 12.011000 ; 7 H1 1 BMT HA 7 0.115 1.008000 ; 8 CT 1 BMT CB 8 0.134 12.011000 ; 9 H1 1 BMT HB 9 0.055 1.008000 ; 10 OH 1 BMT OG1 10 -0.593 16.000000 ; 11 HO 1 BMT HG1 11 0.404 1.008000 ; 12 3C 1 BMT CG2 12 -0.088 12.011000 ; 13 HC 1 BMT HG2 13 0.048 1.008000 ; 14 CT 1 BMT CD1 14 -0.092 12.011000 ; 15 HC 1 BMT HD11 15 0.044 1.008000 ; 16 HC 1 BMT HD12 16 0.044 1.008000 ; 17 HC 1 BMT HD13 17 0.044 1.008000 ; 18 c3 1 BMT CD2 18 -0.047 12.011000 ; 19 HC 1 BMT HD22 19 0.061 1.008000 ; 20 HC 1 BMT HD23 20 0.061 1.008000 ; 21 c2 1 BMT CE 21 -0.170 12.011000 ; 22 HA 1 BMT HE 22 0.119 1.008000 ; 23 c2 1 BMT CZ 23 -0.167 12.011000 ; 24 HA 1 BMT HZ 24 0.120 1.008000 ; 25 c3 1 BMT CH 25 -0.062 12.011000 ; 26 HC 1 BMT HH1 26 0.043 1.008000 ; 27 HC 1 BMT HH2 27 0.043 1.008000 ; 28 HC 1 BMT HH3 28 0.043 1.008000 ; 29 C 1 BMT C 29 0.599 12.011000 ; 30 O 1 BMT O 30 -0.566 16.000000 ; ; residue 2 ABU rtp ABU q 0.0 31 N 2 ABU N 31 -0.419 14.010000 ; 32 H 2 ABU H 32 0.269 1.008000 ; 33 CX 2 ABU CA 33 0.031 12.011000 ; 34 2C 2 ABU CB 34 -0.098 12.011000 ; 35 CT 2 ABU CG 35 -0.102 12.011000 ; 36 HC 2 ABU HG1 36 0.039 1.008000 ; 37 HC 2 ABU HG2 37 0.039 1.008000 ; 38 HC 2 ABU HG3 38 0.039 1.008000 ; 39 HC 2 ABU HB2 39 0.051 1.008000 ; 40 HC 2 ABU HB3 40 0.051 1.008000 ; 41 H1 2 ABU HA 41 0.079 1.008000 ; 42 C 2 ABU C 42 0.594 12.011000 ; 43 O 2 ABU O 43 -0.573 16.000000 ; ; residue 3 SAR rtp SAR q 0.0 44 N 3 SAR N 44 -0.461 14.010000 ; 45 CT 3 SAR CA2 45 0.086 12.011000 ; 46 H1 3 SAR HA21 46 0.050 1.008000 ; 47 H1 3 SAR HA22 47 0.050 1.008000 ; 48 H1 3 SAR HA23 48 0.050 1.008000 ; 49 CX 3 SAR CA 49 0.033 12.011000 ; 50 H1 3 SAR HA12 50 0.084 1.008000 ; 51 H1 3 SAR HA13 51 0.084 1.008000 ; 52 C 3 SAR C 52 0.583 12.011000 ; 53 O 3 SAR O 53 -0.559 16.000000 ; ; residue 4 MLE rtp MLE q 0.0 54 N 4 MLE N 54 -0.473 14.010000 ; 55 CT 4 MLE CN 55 0.086 12.011000 ; 56 H1 4 MLE HN1 56 0.046 1.008000 ; 57 H1 4 MLE HN2 57 0.046 1.008000 ; 58 H1 4 MLE HN3 58 0.046 1.008000 ; 59 CX 4 MLE CA 59 0.051 12.011000 ; 60 2C 4 MLE CB 60 -0.092 12.011000 ; 61 3C 4 MLE CG 61 -0.067 12.011000 ; 62 CT 4 MLE CD1 62 -0.091 12.011000 ; 63 HC 4 MLE HD11 63 0.040 1.008000 ; 64 HC 4 MLE HD12 64 0.040 1.008000 ; 65 HC 4 MLE HD13 65 0.040 1.008000 ; 66 CT 4 MLE CD2 66 -0.091 12.011000 ; 67 HC 4 MLE HD21 67 0.040 1.008000 ; 68 HC 4 MLE HD22 68 0.040 1.008000 ; 69 HC 4 MLE HD23 69 0.040 1.008000 ; 70 HC 4 MLE HG 70 0.062 1.008000 ; 71 HC 4 MLE HB2 71 0.063 1.008000 ; 72 HC 4 MLE HB3 72 0.063 1.008000 ; 73 H1 4 MLE HA 73 0.092 1.008000 ; 74 C 4 MLE C 74 0.595 12.011000 ; 75 O 4 MLE O 75 -0.576 16.000000 ; ; residue 5 VAL rtp VAL q -0.0 76 N 5 VAL N 76 -0.416 14.010000 ; 77 H 5 VAL H 77 0.272 1.008000 ; 78 CX 5 VAL CA 78 -0.087 12.011000 ; 79 H1 5 VAL HA 79 0.097 1.008000 ; 80 3C 5 VAL CB 80 0.299 12.011000 ; 81 HC 5 VAL HB 81 -0.030 1.008000 ; 82 CT 5 VAL CG1 82 -0.319 12.011000 ; 83 HC 5 VAL HG11 83 0.079 1.008000 ; 84 HC 5 VAL HG12 84 0.079 1.008000 ; 85 HC 5 VAL HG13 85 0.079 1.008000 ; 86 CT 5 VAL CG2 86 -0.319 12.011000 ; 87 HC 5 VAL HG21 87 0.079 1.008000 ; 88 HC 5 VAL HG22 88 0.079 1.008000 ; 89 HC 5 VAL HG23 89 0.079 1.008000 ; 90 C 5 VAL C 90 0.597 12.011000 ; 91 O 5 VAL O 91 -0.568 16.000000 ; ; residue 6 MLE rtp MLE q 0.0 92 N 6 MLE N 92 -0.473 14.010000 ; 93 CT 6 MLE CN 93 0.086 12.011000 ; 94 H1 6 MLE HN1 94 0.046 1.008000 ; 95 H1 6 MLE HN2 95 0.046 1.008000 ; 96 H1 6 MLE HN3 96 0.046 1.008000 ; 97 CX 6 MLE CA 97 0.051 12.011000 ; 98 2C 6 MLE CB 98 -0.092 12.011000 ; 99 3C 6 MLE CG 99 -0.067 12.011000 ; 100 CT 6 MLE CD1 100 -0.091 12.011000 ; 101 HC 6 MLE HD11 101 0.040 1.008000 ; 102 HC 6 MLE HD12 102 0.040 1.008000 ; 103 HC 6 MLE HD13 103 0.040 1.008000 ; 104 CT 6 MLE CD2 104 -0.091 12.011000 ; 105 HC 6 MLE HD21 105 0.040 1.008000 ; 106 HC 6 MLE HD22 106 0.040 1.008000 ; 107 HC 6 MLE HD23 107 0.040 1.008000 ; 108 HC 6 MLE HG 108 0.062 1.008000 ; 109 HC 6 MLE HB2 109 0.063 1.008000 ; 110 HC 6 MLE HB3 110 0.063 1.008000 ; 111 H1 6 MLE HA 111 0.092 1.008000 ; 112 C 6 MLE C 112 0.595 12.011000 ; 113 O 6 MLE O 113 -0.576 16.000000 ; ; residue 7 ALA rtp ALA q 0.0 114 N 7 ALA N 114 -0.416 14.010000 ; 115 H 7 ALA H 115 0.272 1.008000 ; 116 CX 7 ALA CA 116 0.034 12.011000 ; 117 H1 7 ALA HA 117 0.082 1.008000 ; 118 CT 7 ALA CB 118 -0.183 12.011000 ; 119 HC 7 ALA HB1 119 0.060 1.008000 ; 120 HC 7 ALA HB2 120 0.060 1.008000 ; 121 HC 7 ALA HB3 121 0.060 1.008000 ; 122 C 7 ALA C 122 0.597 12.011000 ; 123 O 7 ALA O 123 -0.566 16.000000 ; ; residue 8 DAL rtp DAL q 0.0 124 N 8 DAL N 124 -0.416 14.010000 ; 125 H 8 DAL H 125 0.272 1.008000 ; 126 CX 8 DAL CA 126 0.034 12.011000 ; 127 H1 8 DAL HA 127 0.082 1.008000 ; 128 CT 8 DAL CB 128 -0.183 12.011000 ; 129 HC 8 DAL HB1 129 0.060 1.008000 ; 130 HC 8 DAL HB2 130 0.060 1.008000 ; 131 HC 8 DAL HB3 131 0.060 1.008000 ; 132 C 8 DAL C 132 0.597 12.011000 ; 133 O 8 DAL O 133 -0.566 16.000000 ; ; residue 9 MLE rtp MLE q 0.0 134 N 9 MLE N 134 -0.473 14.010000 ; 135 CT 9 MLE CN 135 0.086 12.011000 ; 136 H1 9 MLE HN1 136 0.046 1.008000 ; 137 H1 9 MLE HN2 137 0.046 1.008000 ; 138 H1 9 MLE HN3 138 0.046 1.008000 ; 139 CX 9 MLE CA 139 0.051 12.011000 ; 140 2C 9 MLE CB 140 -0.092 12.011000 ; 141 3C 9 MLE CG 141 -0.067 12.011000 ; 142 CT 9 MLE CD1 142 -0.091 12.011000 ; 143 HC 9 MLE HD11 143 0.040 1.008000 ; 144 HC 9 MLE HD12 144 0.040 1.008000 ; 145 HC 9 MLE HD13 145 0.040 1.008000 ; 146 CT 9 MLE CD2 146 -0.091 12.011000 ; 147 HC 9 MLE HD21 147 0.040 1.008000 ; 148 HC 9 MLE HD22 148 0.040 1.008000 ; 149 HC 9 MLE HD23 149 0.040 1.008000 ; 150 HC 9 MLE HG 150 0.062 1.008000 ; 151 HC 9 MLE HB2 151 0.063 1.008000 ; 152 HC 9 MLE HB3 152 0.063 1.008000 ; 153 H1 9 MLE HA 153 0.092 1.008000 ; 154 C 9 MLE C 154 0.595 12.011000 ; 155 O 9 MLE O 155 -0.576 16.000000 ; ; residue 10 MLE rtp MLE q 0.0 156 N 10 MLE N 156 -0.473 14.010000 ; 157 CT 10 MLE CN 157 0.086 12.011000 ; 158 H1 10 MLE HN1 158 0.046 1.008000 ; 159 H1 10 MLE HN2 159 0.046 1.008000 ; 160 H1 10 MLE HN3 160 0.046 1.008000 ; 161 CX 10 MLE CA 161 0.051 12.011000 ; 162 2C 10 MLE CB 162 -0.092 12.011000 ; 163 3C 10 MLE CG 163 -0.067 12.011000 ; 164 CT 10 MLE CD1 164 -0.091 12.011000 ; 165 HC 10 MLE HD11 165 0.040 1.008000 ; 166 HC 10 MLE HD12 166 0.040 1.008000 ; 167 HC 10 MLE HD13 167 0.040 1.008000 ; 168 CT 10 MLE CD2 168 -0.091 12.011000 ; 169 HC 10 MLE HD21 169 0.040 1.008000 ; 170 HC 10 MLE HD22 170 0.040 1.008000 ; 171 HC 10 MLE HD23 171 0.040 1.008000 ; 172 HC 10 MLE HG 172 0.062 1.008000 ; 173 HC 10 MLE HB2 173 0.063 1.008000 ; 174 HC 10 MLE HB3 174 0.063 1.008000 ; 175 H1 10 MLE HA 175 0.092 1.008000 ; 176 C 10 MLE C 176 0.595 12.011000 ; 177 O 10 MLE O 177 -0.576 16.000000 ; ; residue 11 MVA rtp MVA q -0.0 178 N 11 MVA N 178 -0.468 14.010000 ; 179 CT 11 MVA CN 179 0.077 12.011000 ; 180 H1 11 MVA HN1 180 0.052 1.008000 ; 181 H1 11 MVA HN2 181 0.052 1.008000 ; 182 H1 11 MVA HN3 182 0.052 1.008000 ; 183 CX 11 MVA CA 183 0.050 12.011000 ; 184 3C 11 MVA CB 184 -0.076 12.011000 ; 185 CT 11 MVA CG2 185 -0.095 12.011000 ; 186 HC 11 MVA HG21 186 0.042 1.008000 ; 187 HC 11 MVA HG22 187 0.042 1.008000 ; 188 HC 11 MVA HG23 188 0.042 1.008000 ; 189 CT 11 MVA CG1 189 -0.095 12.011000 ; 190 HC 11 MVA HG11 190 0.042 1.008000 ; 191 HC 11 MVA HG12 191 0.042 1.008000 ; 192 HC 11 MVA HG13 192 0.042 1.008000 ; 193 HC 11 MVA HB 193 0.069 1.008000 ; 194 H1 11 MVA HA 194 0.090 1.008000 ; 195 C 11 MVA C 195 0.604 12.011000 ; 196 O 11 MVA O 196 -0.564 16.000000 ; [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 0.14490 282001.600000 1 6 1 0.14490 282001.600000 1 195 1 0.13350 410032.000000 6 8 1 0.15260 259408.000000 6 29 1 0.15220 265265.600000 8 12 1 0.15260 259408.000000 8 10 1 0.14100 267776.000000 12 14 1 0.15260 259408.000000 12 18 1 0.15300 269274.364038 18 21 1 0.15082 293448.813963 21 23 1 0.13378 602547.942686 23 25 1 0.15082 293448.813963 29 31 1 0.13350 410032.000000 29 30 1 0.12290 476976.000000 31 33 1 0.14490 282001.600000 33 34 1 0.15260 259408.000000 33 42 1 0.15220 265265.600000 34 35 1 0.15260 259408.000000 42 44 1 0.13350 410032.000000 42 43 1 0.12290 476976.000000 44 45 1 0.14490 282001.600000 44 49 1 0.14490 282001.600000 49 52 1 0.15220 265265.600000 52 54 1 0.13350 410032.000000 52 53 1 0.12290 476976.000000 54 55 1 0.14490 282001.600000 54 59 1 0.14490 282001.600000 59 60 1 0.15260 259408.000000 59 74 1 0.15220 265265.600000 60 61 1 0.15260 259408.000000 61 62 1 0.15260 259408.000000 61 66 1 0.15260 259408.000000 74 76 1 0.13350 410032.000000 74 75 1 0.12290 476976.000000 76 78 1 0.14490 282001.600000 78 80 1 0.15260 259408.000000 78 90 1 0.15220 265265.600000 80 82 1 0.15260 259408.000000 80 86 1 0.15260 259408.000000 90 92 1 0.13350 410032.000000 90 91 1 0.12290 476976.000000 92 93 1 0.14490 282001.600000 92 97 1 0.14490 282001.600000 97 98 1 0.15260 259408.000000 97 112 1 0.15220 265265.600000 98 99 1 0.15260 259408.000000 99 100 1 0.15260 259408.000000 99 104 1 0.15260 259408.000000 112 114 1 0.13350 410032.000000 112 113 1 0.12290 476976.000000 114 116 1 0.14490 282001.600000 116 118 1 0.15260 259408.000000 116 122 1 0.15220 265265.600000 122 124 1 0.13350 410032.000000 122 123 1 0.12290 476976.000000 124 126 1 0.14490 282001.600000 126 128 1 0.15260 259408.000000 126 132 1 0.15220 265265.600000 132 134 1 0.13350 410032.000000 132 133 1 0.12290 476976.000000 134 135 1 0.14490 282001.600000 134 139 1 0.14490 282001.600000 139 140 1 0.15260 259408.000000 139 154 1 0.15220 265265.600000 140 141 1 0.15260 259408.000000 141 142 1 0.15260 259408.000000 141 146 1 0.15260 259408.000000 154 156 1 0.13350 410032.000000 154 155 1 0.12290 476976.000000 156 157 1 0.14490 282001.600000 156 161 1 0.14490 282001.600000 161 162 1 0.15260 259408.000000 161 176 1 0.15220 265265.600000 162 163 1 0.15260 259408.000000 163 164 1 0.15260 259408.000000 163 168 1 0.15260 259408.000000 176 178 1 0.13350 410032.000000 176 177 1 0.12290 476976.000000 178 179 1 0.14490 282001.600000 178 183 1 0.14490 282001.600000 183 184 1 0.15260 259408.000000 183 195 1 0.15220 265265.600000 184 185 1 0.15260 259408.000000 184 189 1 0.15260 259408.000000 195 196 1 0.12290 476976.000000 2 3 1 0.10900 284512.000000 2 4 1 0.10900 284512.000000 2 5 1 0.10900 284512.000000 6 7 1 0.10900 284512.000000 8 9 1 0.10900 284512.000000 10 11 1 0.09600 462750.400000 12 13 1 0.10900 284512.000000 14 15 1 0.10900 284512.000000 14 16 1 0.10900 284512.000000 14 17 1 0.10900 284512.000000 18 19 1 0.10809 315421.632210 18 20 1 0.10809 315421.632210 21 22 1 0.10592 356405.500456 23 24 1 0.10592 356404.759888 25 26 1 0.10809 315436.979958 25 27 1 0.10809 315436.979958 25 28 1 0.10809 315436.979958 31 32 1 0.10100 363171.200000 33 41 1 0.10900 284512.000000 34 39 1 0.10900 284512.000000 34 40 1 0.10900 284512.000000 35 36 1 0.10900 284512.000000 35 37 1 0.10900 284512.000000 35 38 1 0.10900 284512.000000 45 46 1 0.10900 284512.000000 45 47 1 0.10900 284512.000000 45 48 1 0.10900 284512.000000 49 50 1 0.10900 284512.000000 49 51 1 0.10900 284512.000000 55 56 1 0.10900 284512.000000 55 57 1 0.10900 284512.000000 55 58 1 0.10900 284512.000000 59 73 1 0.10900 284512.000000 60 71 1 0.10900 284512.000000 60 72 1 0.10900 284512.000000 61 70 1 0.10900 284512.000000 62 63 1 0.10900 284512.000000 62 64 1 0.10900 284512.000000 62 65 1 0.10900 284512.000000 66 67 1 0.10900 284512.000000 66 68 1 0.10900 284512.000000 66 69 1 0.10900 284512.000000 76 77 1 0.10100 363171.200000 78 79 1 0.10900 284512.000000 80 81 1 0.10900 284512.000000 82 83 1 0.10900 284512.000000 82 84 1 0.10900 284512.000000 82 85 1 0.10900 284512.000000 86 87 1 0.10900 284512.000000 86 88 1 0.10900 284512.000000 86 89 1 0.10900 284512.000000 93 94 1 0.10900 284512.000000 93 95 1 0.10900 284512.000000 93 96 1 0.10900 284512.000000 97 111 1 0.10900 284512.000000 98 109 1 0.10900 284512.000000 98 110 1 0.10900 284512.000000 99 108 1 0.10900 284512.000000 100 101 1 0.10900 284512.000000 100 102 1 0.10900 284512.000000 100 103 1 0.10900 284512.000000 104 105 1 0.10900 284512.000000 104 106 1 0.10900 284512.000000 104 107 1 0.10900 284512.000000 114 115 1 0.10100 363171.200000 116 117 1 0.10900 284512.000000 118 119 1 0.10900 284512.000000 118 120 1 0.10900 284512.000000 118 121 1 0.10900 284512.000000 124 125 1 0.10100 363171.200000 126 127 1 0.10900 284512.000000 128 129 1 0.10900 284512.000000 128 130 1 0.10900 284512.000000 128 131 1 0.10900 284512.000000 135 136 1 0.10900 284512.000000 135 137 1 0.10900 284512.000000 135 138 1 0.10900 284512.000000 139 153 1 0.10900 284512.000000 140 151 1 0.10900 284512.000000 140 152 1 0.10900 284512.000000 141 150 1 0.10900 284512.000000 142 143 1 0.10900 284512.000000 142 144 1 0.10900 284512.000000 142 145 1 0.10900 284512.000000 146 147 1 0.10900 284512.000000 146 148 1 0.10900 284512.000000 146 149 1 0.10900 284512.000000 157 158 1 0.10900 284512.000000 157 159 1 0.10900 284512.000000 157 160 1 0.10900 284512.000000 161 175 1 0.10900 284512.000000 162 173 1 0.10900 284512.000000 162 174 1 0.10900 284512.000000 163 172 1 0.10900 284512.000000 164 165 1 0.10900 284512.000000 164 166 1 0.10900 284512.000000 164 167 1 0.10900 284512.000000 168 169 1 0.10900 284512.000000 168 170 1 0.10900 284512.000000 168 171 1 0.10900 284512.000000 179 180 1 0.10900 284512.000000 179 181 1 0.10900 284512.000000 179 182 1 0.10900 284512.000000 183 194 1 0.10900 284512.000000 184 193 1 0.10900 284512.000000 185 186 1 0.10900 284512.000000 185 187 1 0.10900 284512.000000 185 188 1 0.10900 284512.000000 189 190 1 0.10900 284512.000000 189 191 1 0.10900 284512.000000 189 192 1 0.10900 284512.000000 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 10 1 1 12 1 1 30 1 1 31 1 1 178 1 1 184 1 2 8 1 2 29 1 2 183 1 2 196 1 6 183 1 6 196 1 6 14 1 6 18 1 6 33 1 8 30 1 8 31 1 8 21 1 10 14 1 10 18 1 12 23 1 14 21 1 18 25 1 29 10 1 29 12 1 29 34 1 29 42 1 30 33 1 31 35 1 31 43 1 31 44 1 33 45 1 33 49 1 34 43 1 34 44 1 42 35 1 42 52 1 43 45 1 43 49 1 44 53 1 44 54 1 45 52 1 49 55 1 49 59 1 52 60 1 52 74 1 53 55 1 53 59 1 54 61 1 54 75 1 54 76 1 55 60 1 55 74 1 59 62 1 59 66 1 59 78 1 60 75 1 60 76 1 74 61 1 74 80 1 74 90 1 75 78 1 76 82 1 76 86 1 76 91 1 76 92 1 78 93 1 78 97 1 80 91 1 80 92 1 90 82 1 90 86 1 90 98 1 90 112 1 91 93 1 91 97 1 92 99 1 92 113 1 92 114 1 93 98 1 93 112 1 97 100 1 97 104 1 97 116 1 98 113 1 98 114 1 112 99 1 112 118 1 112 122 1 113 116 1 114 123 1 114 124 1 116 126 1 118 123 1 118 124 1 122 128 1 122 132 1 123 126 1 124 133 1 124 134 1 126 135 1 126 139 1 128 133 1 128 134 1 132 140 1 132 154 1 133 135 1 133 139 1 134 141 1 134 155 1 134 156 1 135 140 1 135 154 1 139 142 1 139 146 1 139 157 1 139 161 1 140 155 1 140 156 1 154 141 1 154 162 1 154 176 1 155 157 1 155 161 1 156 163 1 156 177 1 156 178 1 157 162 1 157 176 1 161 164 1 161 168 1 161 179 1 161 183 1 162 177 1 162 178 1 176 163 1 176 184 1 176 195 1 177 179 1 177 183 1 178 185 1 178 189 1 178 196 1 179 184 1 179 195 1 184 196 1 195 8 1 195 29 1 195 185 1 195 189 1 1 9 1 1 194 1 2 7 1 6 3 1 6 4 1 6 5 1 6 11 1 6 13 1 6 32 1 7 9 1 7 10 1 7 12 1 7 30 1 7 31 1 8 15 1 8 16 1 8 17 1 8 19 1 8 20 1 9 11 1 9 13 1 9 14 1 9 18 1 10 13 1 12 11 1 12 22 1 13 15 1 13 16 1 13 17 1 13 19 1 13 20 1 13 21 1 14 19 1 14 20 1 18 15 1 18 16 1 18 17 1 18 24 1 19 22 1 19 23 1 20 22 1 20 23 1 21 26 1 21 27 1 21 28 1 22 24 1 22 25 1 24 26 1 24 27 1 24 28 1 29 9 1 29 41 1 30 32 1 31 39 1 31 40 1 32 34 1 32 41 1 32 42 1 33 36 1 33 37 1 33 38 1 39 36 1 39 37 1 39 38 1 40 36 1 40 37 1 40 38 1 41 35 1 41 39 1 41 40 1 41 43 1 41 44 1 42 39 1 42 40 1 42 46 1 42 47 1 42 48 1 42 50 1 42 51 1 45 50 1 45 51 1 49 46 1 49 47 1 49 48 1 50 53 1 50 54 1 51 53 1 51 54 1 52 56 1 52 57 1 52 58 1 52 73 1 54 71 1 54 72 1 55 73 1 59 56 1 59 57 1 59 58 1 59 70 1 59 77 1 60 63 1 60 64 1 60 65 1 60 67 1 60 68 1 60 69 1 62 67 1 62 68 1 62 69 1 66 63 1 66 64 1 66 65 1 70 63 1 70 64 1 70 65 1 70 67 1 70 68 1 70 69 1 71 62 1 71 66 1 71 70 1 72 62 1 72 66 1 72 70 1 73 61 1 73 71 1 73 72 1 73 75 1 73 76 1 74 71 1 74 72 1 74 79 1 75 77 1 76 81 1 77 79 1 77 80 1 77 90 1 78 83 1 78 84 1 78 85 1 78 87 1 78 88 1 78 89 1 79 81 1 79 82 1 79 86 1 79 91 1 79 92 1 81 83 1 81 84 1 81 85 1 81 87 1 81 88 1 81 89 1 82 87 1 82 88 1 82 89 1 86 83 1 86 84 1 86 85 1 90 81 1 90 94 1 90 95 1 90 96 1 90 111 1 92 109 1 92 110 1 93 111 1 97 94 1 97 95 1 97 96 1 97 108 1 97 115 1 98 101 1 98 102 1 98 103 1 98 105 1 98 106 1 98 107 1 100 105 1 100 106 1 100 107 1 104 101 1 104 102 1 104 103 1 108 101 1 108 102 1 108 103 1 108 105 1 108 106 1 108 107 1 109 100 1 109 104 1 109 108 1 110 100 1 110 104 1 110 108 1 111 99 1 111 109 1 111 110 1 111 113 1 111 114 1 112 109 1 112 110 1 112 117 1 113 115 1 114 119 1 114 120 1 114 121 1 115 117 1 115 118 1 115 122 1 116 125 1 117 119 1 117 120 1 117 121 1 117 123 1 117 124 1 122 119 1 122 120 1 122 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196 1 -180.0000050 0.3347200 3 195 1 2 3 1 0.0000000 0.0000000 1 195 1 2 4 1 0.0000000 0.0000000 1 195 1 2 5 1 0.0000000 0.0000000 1 195 1 6 7 1 0.0000000 0.0000000 1 195 183 184 193 1 0.0000000 0.6527040 3 18 23 21 22 4 179.9999998 14.8764445 2 25 21 23 24 4 179.9999998 14.8764445 2 22 23 21 18 4 179.9999998 14.8764445 2 24 21 23 25 4 179.9999998 14.8764445 2 22 18 21 23 4 179.9999998 14.8764445 2 24 25 23 21 4 179.9999998 14.8764445 2 33 29 31 32 4 180.0000050 4.6024001 2 78 74 76 77 4 180.0000050 4.6024001 2 116 112 114 115 4 180.0000050 4.6024001 2 126 122 124 125 4 180.0000050 4.6024001 2 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif [ system ] ; Name Generic title [ molecules ] ; Compound #mols system1 1