PSF 4 !NTITLE REMARKS original generated structure x-plor psf file REMARKS topology /afs/nd.edu/user20/pbrenne1/Public/VMD/VMDfiles/vmd/plugins/noarch/tcl/solvate1.2/wat.top REMARKS segment PEPT { first ; last ; auto none } REMARKS segment WT1 { first NONE; last NONE; auto none } 283 !NATOM 1 PEPT 1 ALA CAY CT3 -0.270000 12.0110 0 2 PEPT 1 ALA HY1 HA 0.090000 1.0080 0 3 PEPT 1 ALA HY2 HA 0.090000 1.0080 0 4 PEPT 1 ALA HY3 HA 0.090000 1.0080 0 5 PEPT 1 ALA CY C 0.510000 12.0110 0 6 PEPT 1 ALA OY O -0.510000 15.9990 0 7 PEPT 1 ALA N NH1 -0.470000 14.0070 0 8 PEPT 1 ALA HN H 0.310000 1.0080 0 9 PEPT 1 ALA CA CT1 0.070000 12.0110 0 10 PEPT 1 ALA HA HB 0.090000 1.0080 0 11 PEPT 1 ALA CB CT3 -0.270000 12.0110 0 12 PEPT 1 ALA HB1 HA 0.090000 1.0080 0 13 PEPT 1 ALA HB2 HA 0.090000 1.0080 0 14 PEPT 1 ALA HB3 HA 0.090000 1.0080 0 15 PEPT 1 ALA C C 0.510000 12.0110 0 16 PEPT 1 ALA O O -0.510000 15.9990 0 17 PEPT 1 ALA NT NH1 -0.470000 14.0070 0 18 PEPT 1 ALA HNT H 0.310000 1.0080 0 19 PEPT 1 ALA CAT CT3 -0.110000 12.0110 0 20 PEPT 1 ALA HT1 HA 0.090000 1.0080 0 21 PEPT 1 ALA HT2 HA 0.090000 1.0080 0 22 PEPT 1 ALA HT3 HA 0.090000 1.0080 0 23 WT1 21 TIP3 OH2 OT -0.834000 15.9994 0 24 WT1 21 TIP3 H1 HT 0.417000 1.0080 0 25 WT1 21 TIP3 H2 HT 0.417000 1.0080 0 26 WT1 44 TIP3 OH2 OT -0.834000 15.9994 0 27 WT1 44 TIP3 H1 HT 0.417000 1.0080 0 28 WT1 44 TIP3 H2 HT 0.417000 1.0080 0 29 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0 30 WT1 48 TIP3 H1 HT 0.417000 1.0080 0 31 WT1 48 TIP3 H2 HT 0.417000 1.0080 0 32 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0 33 WT1 87 TIP3 H1 HT 0.417000 1.0080 0 34 WT1 87 TIP3 H2 HT 0.417000 1.0080 0 35 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0 36 WT1 130 TIP3 H1 HT 0.417000 1.0080 0 37 WT1 130 TIP3 H2 HT 0.417000 1.0080 0 38 WT1 465 TIP3 OH2 OT -0.834000 15.9994 0 39 WT1 465 TIP3 H1 HT 0.417000 1.0080 0 40 WT1 465 TIP3 H2 HT 0.417000 1.0080 0 41 WT1 469 TIP3 OH2 OT -0.834000 15.9994 0 42 WT1 469 TIP3 H1 HT 0.417000 1.0080 0 43 WT1 469 TIP3 H2 HT 0.417000 1.0080 0 44 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0 45 WT1 484 TIP3 H1 HT 0.417000 1.0080 0 46 WT1 484 TIP3 H2 HT 0.417000 1.0080 0 47 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0 48 WT1 486 TIP3 H1 HT 0.417000 1.0080 0 49 WT1 486 TIP3 H2 HT 0.417000 1.0080 0 50 WT1 503 TIP3 OH2 OT -0.834000 15.9994 0 51 WT1 503 TIP3 H1 HT 0.417000 1.0080 0 52 WT1 503 TIP3 H2 HT 0.417000 1.0080 0 53 WT1 543 TIP3 OH2 OT -0.834000 15.9994 0 54 WT1 543 TIP3 H1 HT 0.417000 1.0080 0 55 WT1 543 TIP3 H2 HT 0.417000 1.0080 0 56 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0 57 WT1 575 TIP3 H1 HT 0.417000 1.0080 0 58 WT1 575 TIP3 H2 HT 0.417000 1.0080 0 59 WT1 594 TIP3 OH2 OT -0.834000 15.9994 0 60 WT1 594 TIP3 H1 HT 0.417000 1.0080 0 61 WT1 594 TIP3 H2 HT 0.417000 1.0080 0 62 WT1 634 TIP3 OH2 OT -0.834000 15.9994 0 63 WT1 634 TIP3 H1 HT 0.417000 1.0080 0 64 WT1 634 TIP3 H2 HT 0.417000 1.0080 0 65 WT1 822 TIP3 OH2 OT -0.834000 15.9994 0 66 WT1 822 TIP3 H1 HT 0.417000 1.0080 0 67 WT1 822 TIP3 H2 HT 0.417000 1.0080 0 68 WT1 906 TIP3 OH2 OT -0.834000 15.9994 0 69 WT1 906 TIP3 H1 HT 0.417000 1.0080 0 70 WT1 906 TIP3 H2 HT 0.417000 1.0080 0 71 WT1 908 TIP3 OH2 OT -0.834000 15.9994 0 72 WT1 908 TIP3 H1 HT 0.417000 1.0080 0 73 WT1 908 TIP3 H2 HT 0.417000 1.0080 0 74 WT1 924 TIP3 OH2 OT -0.834000 15.9994 0 75 WT1 924 TIP3 H1 HT 0.417000 1.0080 0 76 WT1 924 TIP3 H2 HT 0.417000 1.0080 0 77 WT1 948 TIP3 OH2 OT -0.834000 15.9994 0 78 WT1 948 TIP3 H1 HT 0.417000 1.0080 0 79 WT1 948 TIP3 H2 HT 0.417000 1.0080 0 80 WT1 1301 TIP3 OH2 OT -0.834000 15.9994 0 81 WT1 1301 TIP3 H1 HT 0.417000 1.0080 0 82 WT1 1301 TIP3 H2 HT 0.417000 1.0080 0 83 WT1 1328 TIP3 OH2 OT -0.834000 15.9994 0 84 WT1 1328 TIP3 H1 HT 0.417000 1.0080 0 85 WT1 1328 TIP3 H2 HT 0.417000 1.0080 0 86 WT1 1349 TIP3 OH2 OT -0.834000 15.9994 0 87 WT1 1349 TIP3 H1 HT 0.417000 1.0080 0 88 WT1 1349 TIP3 H2 HT 0.417000 1.0080 0 89 WT1 1371 TIP3 OH2 OT -0.834000 15.9994 0 90 WT1 1371 TIP3 H1 HT 0.417000 1.0080 0 91 WT1 1371 TIP3 H2 HT 0.417000 1.0080 0 92 WT1 1374 TIP3 OH2 OT -0.834000 15.9994 0 93 WT1 1374 TIP3 H1 HT 0.417000 1.0080 0 94 WT1 1374 TIP3 H2 HT 0.417000 1.0080 0 95 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0 96 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0 97 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0 98 WT1 1412 TIP3 OH2 OT -0.834000 15.9994 0 99 WT1 1412 TIP3 H1 HT 0.417000 1.0080 0 100 WT1 1412 TIP3 H2 HT 0.417000 1.0080 0 101 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0 102 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0 103 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0 104 WT1 1707 TIP3 OH2 OT -0.834000 15.9994 0 105 WT1 1707 TIP3 H1 HT 0.417000 1.0080 0 106 WT1 1707 TIP3 H2 HT 0.417000 1.0080 0 107 WT1 1725 TIP3 OH2 OT -0.834000 15.9994 0 108 WT1 1725 TIP3 H1 HT 0.417000 1.0080 0 109 WT1 1725 TIP3 H2 HT 0.417000 1.0080 0 110 WT1 1730 TIP3 OH2 OT -0.834000 15.9994 0 111 WT1 1730 TIP3 H1 HT 0.417000 1.0080 0 112 WT1 1730 TIP3 H2 HT 0.417000 1.0080 0 113 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0 114 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0 115 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0 116 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0 117 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0 118 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0 119 WT1 1789 TIP3 OH2 OT -0.834000 15.9994 0 120 WT1 1789 TIP3 H1 HT 0.417000 1.0080 0 121 WT1 1789 TIP3 H2 HT 0.417000 1.0080 0 122 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0 123 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0 124 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0 125 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0 126 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0 127 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0 128 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0 129 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0 130 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0 131 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0 132 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0 133 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0 134 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0 135 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0 136 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0 137 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0 138 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0 139 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0 140 WT1 1873 TIP3 OH2 OT -0.834000 15.9994 0 141 WT1 1873 TIP3 H1 HT 0.417000 1.0080 0 142 WT1 1873 TIP3 H2 HT 0.417000 1.0080 0 143 WT1 2123 TIP3 OH2 OT -0.834000 15.9994 0 144 WT1 2123 TIP3 H1 HT 0.417000 1.0080 0 145 WT1 2123 TIP3 H2 HT 0.417000 1.0080 0 146 WT1 2167 TIP3 OH2 OT -0.834000 15.9994 0 147 WT1 2167 TIP3 H1 HT 0.417000 1.0080 0 148 WT1 2167 TIP3 H2 HT 0.417000 1.0080 0 149 WT1 2227 TIP3 OH2 OT -0.834000 15.9994 0 150 WT1 2227 TIP3 H1 HT 0.417000 1.0080 0 151 WT1 2227 TIP3 H2 HT 0.417000 1.0080 0 152 WT1 2231 TIP3 OH2 OT -0.834000 15.9994 0 153 WT1 2231 TIP3 H1 HT 0.417000 1.0080 0 154 WT1 2231 TIP3 H2 HT 0.417000 1.0080 0 155 WT1 2244 TIP3 OH2 OT -0.834000 15.9994 0 156 WT1 2244 TIP3 H1 HT 0.417000 1.0080 0 157 WT1 2244 TIP3 H2 HT 0.417000 1.0080 0 158 WT1 2270 TIP3 OH2 OT -0.834000 15.9994 0 159 WT1 2270 TIP3 H1 HT 0.417000 1.0080 0 160 WT1 2270 TIP3 H2 HT 0.417000 1.0080 0 161 WT1 2288 TIP3 OH2 OT -0.834000 15.9994 0 162 WT1 2288 TIP3 H1 HT 0.417000 1.0080 0 163 WT1 2288 TIP3 H2 HT 0.417000 1.0080 0 164 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0 165 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0 166 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0 167 WT1 2358 TIP3 OH2 OT -0.834000 15.9994 0 168 WT1 2358 TIP3 H1 HT 0.417000 1.0080 0 169 WT1 2358 TIP3 H2 HT 0.417000 1.0080 0 170 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0 171 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0 172 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0 173 WT1 2669 TIP3 OH2 OT -0.834000 15.9994 0 174 WT1 2669 TIP3 H1 HT 0.417000 1.0080 0 175 WT1 2669 TIP3 H2 HT 0.417000 1.0080 0 176 WT1 2694 TIP3 OH2 OT -0.834000 15.9994 0 177 WT1 2694 TIP3 H1 HT 0.417000 1.0080 0 178 WT1 2694 TIP3 H2 HT 0.417000 1.0080 0 179 WT1 2732 TIP3 OH2 OT -0.834000 15.9994 0 180 WT1 2732 TIP3 H1 HT 0.417000 1.0080 0 181 WT1 2732 TIP3 H2 HT 0.417000 1.0080 0 182 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0 183 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0 184 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0 185 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0 186 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0 187 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0 188 WT1 3660 TIP3 OH2 OT -0.834000 15.9994 0 189 WT1 3660 TIP3 H1 HT 0.417000 1.0080 0 190 WT1 3660 TIP3 H2 HT 0.417000 1.0080 0 191 WT1 3977 TIP3 OH2 OT -0.834000 15.9994 0 192 WT1 3977 TIP3 H1 HT 0.417000 1.0080 0 193 WT1 3977 TIP3 H2 HT 0.417000 1.0080 0 194 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0 195 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0 196 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0 197 WT1 4515 TIP3 OH2 OT -0.834000 15.9994 0 198 WT1 4515 TIP3 H1 HT 0.417000 1.0080 0 199 WT1 4515 TIP3 H2 HT 0.417000 1.0080 0 200 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0 201 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0 202 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0 203 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0 204 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0 205 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0 206 WT1 7479 TIP3 OH2 OT -0.834000 15.9994 0 207 WT1 7479 TIP3 H1 HT 0.417000 1.0080 0 208 WT1 7479 TIP3 H2 HT 0.417000 1.0080 0 209 WT1 7510 TIP3 OH2 OT -0.834000 15.9994 0 210 WT1 7510 TIP3 H1 HT 0.417000 1.0080 0 211 WT1 7510 TIP3 H2 HT 0.417000 1.0080 0 212 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0 213 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0 214 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0 215 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0 216 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0 217 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0 218 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0 219 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0 220 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0 221 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0 222 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0 223 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0 224 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0 225 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0 226 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0 227 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0 228 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0 229 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0 230 WT1 8466 TIP3 OH2 OT -0.834000 15.9994 0 231 WT1 8466 TIP3 H1 HT 0.417000 1.0080 0 232 WT1 8466 TIP3 H2 HT 0.417000 1.0080 0 233 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0 234 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0 235 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0 236 WT1 8528 TIP3 OH2 OT -0.834000 15.9994 0 237 WT1 8528 TIP3 H1 HT 0.417000 1.0080 0 238 WT1 8528 TIP3 H2 HT 0.417000 1.0080 0 239 WT1 8548 TIP3 OH2 OT -0.834000 15.9994 0 240 WT1 8548 TIP3 H1 HT 0.417000 1.0080 0 241 WT1 8548 TIP3 H2 HT 0.417000 1.0080 0 242 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0 243 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0 244 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0 245 WT1 8801 TIP3 OH2 OT -0.834000 15.9994 0 246 WT1 8801 TIP3 H1 HT 0.417000 1.0080 0 247 WT1 8801 TIP3 H2 HT 0.417000 1.0080 0 248 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0 249 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0 250 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0 251 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0 252 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0 253 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0 254 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0 255 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0 256 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0 257 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0 258 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0 259 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0 260 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0 261 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0 262 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0 263 WT1 8905 TIP3 OH2 OT -0.834000 15.9994 0 264 WT1 8905 TIP3 H1 HT 0.417000 1.0080 0 265 WT1 8905 TIP3 H2 HT 0.417000 1.0080 0 266 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0 267 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0 268 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0 269 WT1 8949 TIP3 OH2 OT -0.834000 15.9994 0 270 WT1 8949 TIP3 H1 HT 0.417000 1.0080 0 271 WT1 8949 TIP3 H2 HT 0.417000 1.0080 0 272 WT1 8977 TIP3 OH2 OT -0.834000 15.9994 0 273 WT1 8977 TIP3 H1 HT 0.417000 1.0080 0 274 WT1 8977 TIP3 H2 HT 0.417000 1.0080 0 275 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0 276 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0 277 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0 278 WT1 9226 TIP3 OH2 OT -0.834000 15.9994 0 279 WT1 9226 TIP3 H1 HT 0.417000 1.0080 0 280 WT1 9226 TIP3 H2 HT 0.417000 1.0080 0 281 WT1 9241 TIP3 OH2 OT -0.834000 15.9994 0 282 WT1 9241 TIP3 H1 HT 0.417000 1.0080 0 283 WT1 9241 TIP3 H2 HT 0.417000 1.0080 0 195 !NBOND: bonds 1 2 1 3 1 4 5 1 5 7 6 5 7 8 7 9 9 10 11 9 11 12 11 13 11 14 15 9 15 17 16 15 17 18 17 19 19 20 19 21 19 22 23 24 23 25 26 27 26 28 29 30 29 31 32 33 32 34 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 46 47 48 47 49 50 51 50 52 53 54 53 55 56 57 56 58 59 60 59 61 62 63 62 64 65 66 65 67 68 69 68 70 71 72 71 73 74 75 74 76 77 78 77 79 80 81 80 82 83 84 83 85 86 87 86 88 89 90 89 91 92 93 92 94 95 96 95 97 98 99 98 100 101 102 101 103 104 105 104 106 107 108 107 109 110 111 110 112 113 114 113 115 116 117 116 118 119 120 119 121 122 123 122 124 125 126 125 127 128 129 128 130 131 132 131 133 134 135 134 136 137 138 137 139 140 141 140 142 143 144 143 145 146 147 146 148 149 150 149 151 152 153 152 154 155 156 155 157 158 159 158 160 161 162 161 163 164 165 164 166 167 168 167 169 170 171 170 172 173 174 173 175 176 177 176 178 179 180 179 181 182 183 182 184 185 186 185 187 188 189 188 190 191 192 191 193 194 195 194 196 197 198 197 199 200 201 200 202 203 204 203 205 206 207 206 208 209 210 209 211 212 213 212 214 215 216 215 217 218 219 218 220 221 222 221 223 224 225 224 226 227 228 227 229 230 231 230 232 233 234 233 235 236 237 236 238 239 240 239 241 242 243 242 244 245 246 245 247 248 249 248 250 251 252 251 253 254 255 254 256 257 258 257 259 260 261 260 262 263 264 263 265 266 267 266 268 269 270 269 271 272 273 272 274 275 276 275 277 278 279 278 280 281 282 281 283 123 !NTHETA: angles 1 5 6 1 5 7 2 1 3 2 1 4 2 1 5 3 1 4 3 1 5 4 1 5 5 7 8 5 7 9 6 5 7 7 9 10 7 9 11 7 9 15 8 7 9 9 11 12 9 11 13 9 11 14 9 15 16 9 15 17 10 9 11 10 9 15 11 9 15 12 11 13 12 11 14 13 11 14 15 17 18 15 17 19 16 15 17 17 19 20 17 19 21 17 19 22 18 17 19 20 19 21 20 19 22 21 19 22 24 23 25 27 26 28 30 29 31 33 32 34 36 35 37 39 38 40 42 41 43 45 44 46 48 47 49 51 50 52 54 53 55 57 56 58 60 59 61 63 62 64 66 65 67 69 68 70 72 71 73 75 74 76 78 77 79 81 80 82 84 83 85 87 86 88 90 89 91 93 92 94 96 95 97 99 98 100 102 101 103 105 104 106 108 107 109 111 110 112 114 113 115 117 116 118 120 119 121 123 122 124 126 125 127 129 128 130 132 131 133 135 134 136 138 137 139 141 140 142 144 143 145 147 146 148 150 149 151 153 152 154 156 155 157 159 158 160 162 161 163 165 164 166 168 167 169 171 170 172 174 173 175 177 176 178 180 179 181 183 182 184 186 185 187 189 188 190 192 191 193 195 194 196 198 197 199 201 200 202 204 203 205 207 206 208 210 209 211 213 212 214 216 215 217 219 218 220 222 221 223 225 224 226 228 227 229 231 230 232 234 233 235 237 236 238 240 239 241 243 242 244 246 245 247 249 248 250 252 251 253 255 254 256 258 257 259 261 260 262 264 263 265 267 266 268 270 269 271 273 272 274 276 275 277 279 278 280 282 281 283 42 !NPHI: dihedrals 1 5 7 8 1 5 7 9 2 1 5 6 2 1 5 7 3 1 5 6 3 1 5 7 4 1 5 6 4 1 5 7 5 7 9 10 5 7 9 11 5 7 9 15 6 5 7 8 6 5 7 9 7 9 11 12 7 9 11 13 7 9 11 14 7 9 15 16 7 9 15 17 8 7 9 10 8 7 9 11 8 7 9 15 9 15 17 18 9 15 17 19 10 9 11 12 10 9 11 13 10 9 11 14 10 9 15 16 10 9 15 17 11 9 15 16 11 9 15 17 12 11 9 15 13 11 9 15 14 11 9 15 15 17 19 20 15 17 19 21 15 17 19 22 16 15 17 18 16 15 17 19 18 17 19 20 18 17 19 21 18 17 19 22 19 17 15 9 4 !NIMPHI: impropers 5 1 7 6 7 5 9 8 15 9 17 16 17 15 19 18 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0