PSF 8 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2 patches were applied to the molecule. REMARKS topology ../common/top_all22_prot.inp REMARKS topology /Projects/vmd/pub/linux/lib/vmd188a16/plugins/noarch/tcl/solvate1.3/wat.top REMARKS segment ALA { first ACE; last CT3; auto angles dihedrals } REMARKS segment WT1 { first NONE; last NONE; auto none } REMARKS patch ACE ALA:1 REMARKS patch CT3 ALA:1 1192 !NATOM 1 ALA 1 ALA C C 0.510000 12.0110 0 2 ALA 1 ALA O O -0.510000 15.9990 0 3 ALA 1 ALA NT NH1 -0.470000 14.0070 0 4 ALA 1 ALA HNT H 0.310000 1.0080 0 5 ALA 1 ALA CAT CT3 -0.110000 12.0110 0 6 ALA 1 ALA HT1 HA 0.090000 1.0080 0 7 ALA 1 ALA HT2 HA 0.090000 1.0080 0 8 ALA 1 ALA HT3 HA 0.090000 1.0080 0 9 ALA 1 ALA CAY CT3 -0.270000 12.0110 0 10 ALA 1 ALA HY1 HA 0.090000 1.0080 0 11 ALA 1 ALA HY2 HA 0.090000 1.0080 0 12 ALA 1 ALA HY3 HA 0.090000 1.0080 0 13 ALA 1 ALA CY C 0.510000 12.0110 0 14 ALA 1 ALA OY O -0.510000 15.9990 0 15 ALA 1 ALA N NH1 -0.470000 14.0070 0 16 ALA 1 ALA HN H 0.310000 1.0080 0 17 ALA 1 ALA CA CT1 0.070000 12.0110 0 18 ALA 1 ALA HA HB 0.090000 1.0080 0 19 ALA 1 ALA CB CT3 -0.270000 12.0110 0 20 ALA 1 ALA HB1 HA 0.090000 1.0080 0 21 ALA 1 ALA HB2 HA 0.090000 1.0080 0 22 ALA 1 ALA HB3 HA 0.090000 1.0080 0 23 WT1 5 TIP3 OH2 OT -0.834000 15.9994 0 24 WT1 5 TIP3 H1 HT 0.417000 1.0080 0 25 WT1 5 TIP3 H2 HT 0.417000 1.0080 0 26 WT1 7 TIP3 OH2 OT -0.834000 15.9994 0 27 WT1 7 TIP3 H1 HT 0.417000 1.0080 0 28 WT1 7 TIP3 H2 HT 0.417000 1.0080 0 29 WT1 21 TIP3 OH2 OT -0.834000 15.9994 0 30 WT1 21 TIP3 H1 HT 0.417000 1.0080 0 31 WT1 21 TIP3 H2 HT 0.417000 1.0080 0 32 WT1 29 TIP3 OH2 OT -0.834000 15.9994 0 33 WT1 29 TIP3 H1 HT 0.417000 1.0080 0 34 WT1 29 TIP3 H2 HT 0.417000 1.0080 0 35 WT1 44 TIP3 OH2 OT -0.834000 15.9994 0 36 WT1 44 TIP3 H1 HT 0.417000 1.0080 0 37 WT1 44 TIP3 H2 HT 0.417000 1.0080 0 38 WT1 46 TIP3 OH2 OT -0.834000 15.9994 0 39 WT1 46 TIP3 H1 HT 0.417000 1.0080 0 40 WT1 46 TIP3 H2 HT 0.417000 1.0080 0 41 WT1 47 TIP3 OH2 OT -0.834000 15.9994 0 42 WT1 47 TIP3 H1 HT 0.417000 1.0080 0 43 WT1 47 TIP3 H2 HT 0.417000 1.0080 0 44 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0 45 WT1 48 TIP3 H1 HT 0.417000 1.0080 0 46 WT1 48 TIP3 H2 HT 0.417000 1.0080 0 47 WT1 52 TIP3 OH2 OT -0.834000 15.9994 0 48 WT1 52 TIP3 H1 HT 0.417000 1.0080 0 49 WT1 52 TIP3 H2 HT 0.417000 1.0080 0 50 WT1 64 TIP3 OH2 OT -0.834000 15.9994 0 51 WT1 64 TIP3 H1 HT 0.417000 1.0080 0 52 WT1 64 TIP3 H2 HT 0.417000 1.0080 0 53 WT1 67 TIP3 OH2 OT -0.834000 15.9994 0 54 WT1 67 TIP3 H1 HT 0.417000 1.0080 0 55 WT1 67 TIP3 H2 HT 0.417000 1.0080 0 56 WT1 68 TIP3 OH2 OT -0.834000 15.9994 0 57 WT1 68 TIP3 H1 HT 0.417000 1.0080 0 58 WT1 68 TIP3 H2 HT 0.417000 1.0080 0 59 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0 60 WT1 87 TIP3 H1 HT 0.417000 1.0080 0 61 WT1 87 TIP3 H2 HT 0.417000 1.0080 0 62 WT1 88 TIP3 OH2 OT -0.834000 15.9994 0 63 WT1 88 TIP3 H1 HT 0.417000 1.0080 0 64 WT1 88 TIP3 H2 HT 0.417000 1.0080 0 65 WT1 90 TIP3 OH2 OT -0.834000 15.9994 0 66 WT1 90 TIP3 H1 HT 0.417000 1.0080 0 67 WT1 90 TIP3 H2 HT 0.417000 1.0080 0 68 WT1 94 TIP3 OH2 OT -0.834000 15.9994 0 69 WT1 94 TIP3 H1 HT 0.417000 1.0080 0 70 WT1 94 TIP3 H2 HT 0.417000 1.0080 0 71 WT1 95 TIP3 OH2 OT -0.834000 15.9994 0 72 WT1 95 TIP3 H1 HT 0.417000 1.0080 0 73 WT1 95 TIP3 H2 HT 0.417000 1.0080 0 74 WT1 111 TIP3 OH2 OT -0.834000 15.9994 0 75 WT1 111 TIP3 H1 HT 0.417000 1.0080 0 76 WT1 111 TIP3 H2 HT 0.417000 1.0080 0 77 WT1 113 TIP3 OH2 OT -0.834000 15.9994 0 78 WT1 113 TIP3 H1 HT 0.417000 1.0080 0 79 WT1 113 TIP3 H2 HT 0.417000 1.0080 0 80 WT1 125 TIP3 OH2 OT -0.834000 15.9994 0 81 WT1 125 TIP3 H1 HT 0.417000 1.0080 0 82 WT1 125 TIP3 H2 HT 0.417000 1.0080 0 83 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0 84 WT1 130 TIP3 H1 HT 0.417000 1.0080 0 85 WT1 130 TIP3 H2 HT 0.417000 1.0080 0 86 WT1 133 TIP3 OH2 OT -0.834000 15.9994 0 87 WT1 133 TIP3 H1 HT 0.417000 1.0080 0 88 WT1 133 TIP3 H2 HT 0.417000 1.0080 0 89 WT1 134 TIP3 OH2 OT -0.834000 15.9994 0 90 WT1 134 TIP3 H1 HT 0.417000 1.0080 0 91 WT1 134 TIP3 H2 HT 0.417000 1.0080 0 92 WT1 150 TIP3 OH2 OT -0.834000 15.9994 0 93 WT1 150 TIP3 H1 HT 0.417000 1.0080 0 94 WT1 150 TIP3 H2 HT 0.417000 1.0080 0 95 WT1 152 TIP3 OH2 OT -0.834000 15.9994 0 96 WT1 152 TIP3 H1 HT 0.417000 1.0080 0 97 WT1 152 TIP3 H2 HT 0.417000 1.0080 0 98 WT1 167 TIP3 OH2 OT -0.834000 15.9994 0 99 WT1 167 TIP3 H1 HT 0.417000 1.0080 0 100 WT1 167 TIP3 H2 HT 0.417000 1.0080 0 101 WT1 239 TIP3 OH2 OT -0.834000 15.9994 0 102 WT1 239 TIP3 H1 HT 0.417000 1.0080 0 103 WT1 239 TIP3 H2 HT 0.417000 1.0080 0 104 WT1 424 TIP3 OH2 OT -0.834000 15.9994 0 105 WT1 424 TIP3 H1 HT 0.417000 1.0080 0 106 WT1 424 TIP3 H2 HT 0.417000 1.0080 0 107 WT1 450 TIP3 OH2 OT -0.834000 15.9994 0 108 WT1 450 TIP3 H1 HT 0.417000 1.0080 0 109 WT1 450 TIP3 H2 HT 0.417000 1.0080 0 110 WT1 465 TIP3 OH2 OT -0.834000 15.9994 0 111 WT1 465 TIP3 H1 HT 0.417000 1.0080 0 112 WT1 465 TIP3 H2 HT 0.417000 1.0080 0 113 WT1 466 TIP3 OH2 OT -0.834000 15.9994 0 114 WT1 466 TIP3 H1 HT 0.417000 1.0080 0 115 WT1 466 TIP3 H2 HT 0.417000 1.0080 0 116 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0 117 WT1 484 TIP3 H1 HT 0.417000 1.0080 0 118 WT1 484 TIP3 H2 HT 0.417000 1.0080 0 119 WT1 485 TIP3 OH2 OT -0.834000 15.9994 0 120 WT1 485 TIP3 H1 HT 0.417000 1.0080 0 121 WT1 485 TIP3 H2 HT 0.417000 1.0080 0 122 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0 123 WT1 486 TIP3 H1 HT 0.417000 1.0080 0 124 WT1 486 TIP3 H2 HT 0.417000 1.0080 0 125 WT1 489 TIP3 OH2 OT -0.834000 15.9994 0 126 WT1 489 TIP3 H1 HT 0.417000 1.0080 0 127 WT1 489 TIP3 H2 HT 0.417000 1.0080 0 128 WT1 503 TIP3 OH2 OT -0.834000 15.9994 0 129 WT1 503 TIP3 H1 HT 0.417000 1.0080 0 130 WT1 503 TIP3 H2 HT 0.417000 1.0080 0 131 WT1 506 TIP3 OH2 OT -0.834000 15.9994 0 132 WT1 506 TIP3 H1 HT 0.417000 1.0080 0 133 WT1 506 TIP3 H2 HT 0.417000 1.0080 0 134 WT1 507 TIP3 OH2 OT -0.834000 15.9994 0 135 WT1 507 TIP3 H1 HT 0.417000 1.0080 0 136 WT1 507 TIP3 H2 HT 0.417000 1.0080 0 137 WT1 509 TIP3 OH2 OT -0.834000 15.9994 0 138 WT1 509 TIP3 H1 HT 0.417000 1.0080 0 139 WT1 509 TIP3 H2 HT 0.417000 1.0080 0 140 WT1 511 TIP3 OH2 OT -0.834000 15.9994 0 141 WT1 511 TIP3 H1 HT 0.417000 1.0080 0 142 WT1 511 TIP3 H2 HT 0.417000 1.0080 0 143 WT1 512 TIP3 OH2 OT -0.834000 15.9994 0 144 WT1 512 TIP3 H1 HT 0.417000 1.0080 0 145 WT1 512 TIP3 H2 HT 0.417000 1.0080 0 146 WT1 517 TIP3 OH2 OT -0.834000 15.9994 0 147 WT1 517 TIP3 H1 HT 0.417000 1.0080 0 148 WT1 517 TIP3 H2 HT 0.417000 1.0080 0 149 WT1 533 TIP3 OH2 OT -0.834000 15.9994 0 150 WT1 533 TIP3 H1 HT 0.417000 1.0080 0 151 WT1 533 TIP3 H2 HT 0.417000 1.0080 0 152 WT1 534 TIP3 OH2 OT -0.834000 15.9994 0 153 WT1 534 TIP3 H1 HT 0.417000 1.0080 0 154 WT1 534 TIP3 H2 HT 0.417000 1.0080 0 155 WT1 535 TIP3 OH2 OT -0.834000 15.9994 0 156 WT1 535 TIP3 H1 HT 0.417000 1.0080 0 157 WT1 535 TIP3 H2 HT 0.417000 1.0080 0 158 WT1 543 TIP3 OH2 OT -0.834000 15.9994 0 159 WT1 543 TIP3 H1 HT 0.417000 1.0080 0 160 WT1 543 TIP3 H2 HT 0.417000 1.0080 0 161 WT1 550 TIP3 OH2 OT -0.834000 15.9994 0 162 WT1 550 TIP3 H1 HT 0.417000 1.0080 0 163 WT1 550 TIP3 H2 HT 0.417000 1.0080 0 164 WT1 554 TIP3 OH2 OT -0.834000 15.9994 0 165 WT1 554 TIP3 H1 HT 0.417000 1.0080 0 166 WT1 554 TIP3 H2 HT 0.417000 1.0080 0 167 WT1 558 TIP3 OH2 OT -0.834000 15.9994 0 168 WT1 558 TIP3 H1 HT 0.417000 1.0080 0 169 WT1 558 TIP3 H2 HT 0.417000 1.0080 0 170 WT1 562 TIP3 OH2 OT -0.834000 15.9994 0 171 WT1 562 TIP3 H1 HT 0.417000 1.0080 0 172 WT1 562 TIP3 H2 HT 0.417000 1.0080 0 173 WT1 568 TIP3 OH2 OT -0.834000 15.9994 0 174 WT1 568 TIP3 H1 HT 0.417000 1.0080 0 175 WT1 568 TIP3 H2 HT 0.417000 1.0080 0 176 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0 177 WT1 575 TIP3 H1 HT 0.417000 1.0080 0 178 WT1 575 TIP3 H2 HT 0.417000 1.0080 0 179 WT1 584 TIP3 OH2 OT -0.834000 15.9994 0 180 WT1 584 TIP3 H1 HT 0.417000 1.0080 0 181 WT1 584 TIP3 H2 HT 0.417000 1.0080 0 182 WT1 594 TIP3 OH2 OT -0.834000 15.9994 0 183 WT1 594 TIP3 H1 HT 0.417000 1.0080 0 184 WT1 594 TIP3 H2 HT 0.417000 1.0080 0 185 WT1 595 TIP3 OH2 OT -0.834000 15.9994 0 186 WT1 595 TIP3 H1 HT 0.417000 1.0080 0 187 WT1 595 TIP3 H2 HT 0.417000 1.0080 0 188 WT1 612 TIP3 OH2 OT -0.834000 15.9994 0 189 WT1 612 TIP3 H1 HT 0.417000 1.0080 0 190 WT1 612 TIP3 H2 HT 0.417000 1.0080 0 191 WT1 613 TIP3 OH2 OT -0.834000 15.9994 0 192 WT1 613 TIP3 H1 HT 0.417000 1.0080 0 193 WT1 613 TIP3 H2 HT 0.417000 1.0080 0 194 WT1 634 TIP3 OH2 OT -0.834000 15.9994 0 195 WT1 634 TIP3 H1 HT 0.417000 1.0080 0 196 WT1 634 TIP3 H2 HT 0.417000 1.0080 0 197 WT1 640 TIP3 OH2 OT -0.834000 15.9994 0 198 WT1 640 TIP3 H1 HT 0.417000 1.0080 0 199 WT1 640 TIP3 H2 HT 0.417000 1.0080 0 200 WT1 659 TIP3 OH2 OT -0.834000 15.9994 0 201 WT1 659 TIP3 H1 HT 0.417000 1.0080 0 202 WT1 659 TIP3 H2 HT 0.417000 1.0080 0 203 WT1 822 TIP3 OH2 OT -0.834000 15.9994 0 204 WT1 822 TIP3 H1 HT 0.417000 1.0080 0 205 WT1 822 TIP3 H2 HT 0.417000 1.0080 0 206 WT1 849 TIP3 OH2 OT -0.834000 15.9994 0 207 WT1 849 TIP3 H1 HT 0.417000 1.0080 0 208 WT1 849 TIP3 H2 HT 0.417000 1.0080 0 209 WT1 867 TIP3 OH2 OT -0.834000 15.9994 0 210 WT1 867 TIP3 H1 HT 0.417000 1.0080 0 211 WT1 867 TIP3 H2 HT 0.417000 1.0080 0 212 WT1 891 TIP3 OH2 OT -0.834000 15.9994 0 213 WT1 891 TIP3 H1 HT 0.417000 1.0080 0 214 WT1 891 TIP3 H2 HT 0.417000 1.0080 0 215 WT1 906 TIP3 OH2 OT -0.834000 15.9994 0 216 WT1 906 TIP3 H1 HT 0.417000 1.0080 0 217 WT1 906 TIP3 H2 HT 0.417000 1.0080 0 218 WT1 907 TIP3 OH2 OT -0.834000 15.9994 0 219 WT1 907 TIP3 H1 HT 0.417000 1.0080 0 220 WT1 907 TIP3 H2 HT 0.417000 1.0080 0 221 WT1 908 TIP3 OH2 OT -0.834000 15.9994 0 222 WT1 908 TIP3 H1 HT 0.417000 1.0080 0 223 WT1 908 TIP3 H2 HT 0.417000 1.0080 0 224 WT1 912 TIP3 OH2 OT -0.834000 15.9994 0 225 WT1 912 TIP3 H1 HT 0.417000 1.0080 0 226 WT1 912 TIP3 H2 HT 0.417000 1.0080 0 227 WT1 924 TIP3 OH2 OT -0.834000 15.9994 0 228 WT1 924 TIP3 H1 HT 0.417000 1.0080 0 229 WT1 924 TIP3 H2 HT 0.417000 1.0080 0 230 WT1 927 TIP3 OH2 OT -0.834000 15.9994 0 231 WT1 927 TIP3 H1 HT 0.417000 1.0080 0 232 WT1 927 TIP3 H2 HT 0.417000 1.0080 0 233 WT1 928 TIP3 OH2 OT -0.834000 15.9994 0 234 WT1 928 TIP3 H1 HT 0.417000 1.0080 0 235 WT1 928 TIP3 H2 HT 0.417000 1.0080 0 236 WT1 929 TIP3 OH2 OT -0.834000 15.9994 0 237 WT1 929 TIP3 H1 HT 0.417000 1.0080 0 238 WT1 929 TIP3 H2 HT 0.417000 1.0080 0 239 WT1 930 TIP3 OH2 OT -0.834000 15.9994 0 240 WT1 930 TIP3 H1 HT 0.417000 1.0080 0 241 WT1 930 TIP3 H2 HT 0.417000 1.0080 0 242 WT1 932 TIP3 OH2 OT -0.834000 15.9994 0 243 WT1 932 TIP3 H1 HT 0.417000 1.0080 0 244 WT1 932 TIP3 H2 HT 0.417000 1.0080 0 245 WT1 933 TIP3 OH2 OT -0.834000 15.9994 0 246 WT1 933 TIP3 H1 HT 0.417000 1.0080 0 247 WT1 933 TIP3 H2 HT 0.417000 1.0080 0 248 WT1 942 TIP3 OH2 OT -0.834000 15.9994 0 249 WT1 942 TIP3 H1 HT 0.417000 1.0080 0 250 WT1 942 TIP3 H2 HT 0.417000 1.0080 0 251 WT1 947 TIP3 OH2 OT -0.834000 15.9994 0 252 WT1 947 TIP3 H1 HT 0.417000 1.0080 0 253 WT1 947 TIP3 H2 HT 0.417000 1.0080 0 254 WT1 948 TIP3 OH2 OT -0.834000 15.9994 0 255 WT1 948 TIP3 H1 HT 0.417000 1.0080 0 256 WT1 948 TIP3 H2 HT 0.417000 1.0080 0 257 WT1 950 TIP3 OH2 OT -0.834000 15.9994 0 258 WT1 950 TIP3 H1 HT 0.417000 1.0080 0 259 WT1 950 TIP3 H2 HT 0.417000 1.0080 0 260 WT1 953 TIP3 OH2 OT -0.834000 15.9994 0 261 WT1 953 TIP3 H1 HT 0.417000 1.0080 0 262 WT1 953 TIP3 H2 HT 0.417000 1.0080 0 263 WT1 964 TIP3 OH2 OT -0.834000 15.9994 0 264 WT1 964 TIP3 H1 HT 0.417000 1.0080 0 265 WT1 964 TIP3 H2 HT 0.417000 1.0080 0 266 WT1 972 TIP3 OH2 OT -0.834000 15.9994 0 267 WT1 972 TIP3 H1 HT 0.417000 1.0080 0 268 WT1 972 TIP3 H2 HT 0.417000 1.0080 0 269 WT1 974 TIP3 OH2 OT -0.834000 15.9994 0 270 WT1 974 TIP3 H1 HT 0.417000 1.0080 0 271 WT1 974 TIP3 H2 HT 0.417000 1.0080 0 272 WT1 975 TIP3 OH2 OT -0.834000 15.9994 0 273 WT1 975 TIP3 H1 HT 0.417000 1.0080 0 274 WT1 975 TIP3 H2 HT 0.417000 1.0080 0 275 WT1 992 TIP3 OH2 OT -0.834000 15.9994 0 276 WT1 992 TIP3 H1 HT 0.417000 1.0080 0 277 WT1 992 TIP3 H2 HT 0.417000 1.0080 0 278 WT1 995 TIP3 OH2 OT -0.834000 15.9994 0 279 WT1 995 TIP3 H1 HT 0.417000 1.0080 0 280 WT1 995 TIP3 H2 HT 0.417000 1.0080 0 281 WT1 1007 TIP3 OH2 OT -0.834000 15.9994 0 282 WT1 1007 TIP3 H1 HT 0.417000 1.0080 0 283 WT1 1007 TIP3 H2 HT 0.417000 1.0080 0 284 WT1 1011 TIP3 OH2 OT -0.834000 15.9994 0 285 WT1 1011 TIP3 H1 HT 0.417000 1.0080 0 286 WT1 1011 TIP3 H2 HT 0.417000 1.0080 0 287 WT1 1013 TIP3 OH2 OT -0.834000 15.9994 0 288 WT1 1013 TIP3 H1 HT 0.417000 1.0080 0 289 WT1 1013 TIP3 H2 HT 0.417000 1.0080 0 290 WT1 1014 TIP3 OH2 OT -0.834000 15.9994 0 291 WT1 1014 TIP3 H1 HT 0.417000 1.0080 0 292 WT1 1014 TIP3 H2 HT 0.417000 1.0080 0 293 WT1 1015 TIP3 OH2 OT -0.834000 15.9994 0 294 WT1 1015 TIP3 H1 HT 0.417000 1.0080 0 295 WT1 1015 TIP3 H2 HT 0.417000 1.0080 0 296 WT1 1017 TIP3 OH2 OT -0.834000 15.9994 0 297 WT1 1017 TIP3 H1 HT 0.417000 1.0080 0 298 WT1 1017 TIP3 H2 HT 0.417000 1.0080 0 299 WT1 1018 TIP3 OH2 OT -0.834000 15.9994 0 300 WT1 1018 TIP3 H1 HT 0.417000 1.0080 0 301 WT1 1018 TIP3 H2 HT 0.417000 1.0080 0 302 WT1 1027 TIP3 OH2 OT -0.834000 15.9994 0 303 WT1 1027 TIP3 H1 HT 0.417000 1.0080 0 304 WT1 1027 TIP3 H2 HT 0.417000 1.0080 0 305 WT1 1032 TIP3 OH2 OT -0.834000 15.9994 0 306 WT1 1032 TIP3 H1 HT 0.417000 1.0080 0 307 WT1 1032 TIP3 H2 HT 0.417000 1.0080 0 308 WT1 1053 TIP3 OH2 OT -0.834000 15.9994 0 309 WT1 1053 TIP3 H1 HT 0.417000 1.0080 0 310 WT1 1053 TIP3 H2 HT 0.417000 1.0080 0 311 WT1 1115 TIP3 OH2 OT -0.834000 15.9994 0 312 WT1 1115 TIP3 H1 HT 0.417000 1.0080 0 313 WT1 1115 TIP3 H2 HT 0.417000 1.0080 0 314 WT1 1117 TIP3 OH2 OT -0.834000 15.9994 0 315 WT1 1117 TIP3 H1 HT 0.417000 1.0080 0 316 WT1 1117 TIP3 H2 HT 0.417000 1.0080 0 317 WT1 1301 TIP3 OH2 OT -0.834000 15.9994 0 318 WT1 1301 TIP3 H1 HT 0.417000 1.0080 0 319 WT1 1301 TIP3 H2 HT 0.417000 1.0080 0 320 WT1 1307 TIP3 OH2 OT -0.834000 15.9994 0 321 WT1 1307 TIP3 H1 HT 0.417000 1.0080 0 322 WT1 1307 TIP3 H2 HT 0.417000 1.0080 0 323 WT1 1308 TIP3 OH2 OT -0.834000 15.9994 0 324 WT1 1308 TIP3 H1 HT 0.417000 1.0080 0 325 WT1 1308 TIP3 H2 HT 0.417000 1.0080 0 326 WT1 1326 TIP3 OH2 OT -0.834000 15.9994 0 327 WT1 1326 TIP3 H1 HT 0.417000 1.0080 0 328 WT1 1326 TIP3 H2 HT 0.417000 1.0080 0 329 WT1 1327 TIP3 OH2 OT -0.834000 15.9994 0 330 WT1 1327 TIP3 H1 HT 0.417000 1.0080 0 331 WT1 1327 TIP3 H2 HT 0.417000 1.0080 0 332 WT1 1328 TIP3 OH2 OT -0.834000 15.9994 0 333 WT1 1328 TIP3 H1 HT 0.417000 1.0080 0 334 WT1 1328 TIP3 H2 HT 0.417000 1.0080 0 335 WT1 1329 TIP3 OH2 OT -0.834000 15.9994 0 336 WT1 1329 TIP3 H1 HT 0.417000 1.0080 0 337 WT1 1329 TIP3 H2 HT 0.417000 1.0080 0 338 WT1 1330 TIP3 OH2 OT -0.834000 15.9994 0 339 WT1 1330 TIP3 H1 HT 0.417000 1.0080 0 340 WT1 1330 TIP3 H2 HT 0.417000 1.0080 0 341 WT1 1333 TIP3 OH2 OT -0.834000 15.9994 0 342 WT1 1333 TIP3 H1 HT 0.417000 1.0080 0 343 WT1 1333 TIP3 H2 HT 0.417000 1.0080 0 344 WT1 1344 TIP3 OH2 OT -0.834000 15.9994 0 345 WT1 1344 TIP3 H1 HT 0.417000 1.0080 0 346 WT1 1344 TIP3 H2 HT 0.417000 1.0080 0 347 WT1 1346 TIP3 OH2 OT -0.834000 15.9994 0 348 WT1 1346 TIP3 H1 HT 0.417000 1.0080 0 349 WT1 1346 TIP3 H2 HT 0.417000 1.0080 0 350 WT1 1352 TIP3 OH2 OT -0.834000 15.9994 0 351 WT1 1352 TIP3 H1 HT 0.417000 1.0080 0 352 WT1 1352 TIP3 H2 HT 0.417000 1.0080 0 353 WT1 1354 TIP3 OH2 OT -0.834000 15.9994 0 354 WT1 1354 TIP3 H1 HT 0.417000 1.0080 0 355 WT1 1354 TIP3 H2 HT 0.417000 1.0080 0 356 WT1 1355 TIP3 OH2 OT -0.834000 15.9994 0 357 WT1 1355 TIP3 H1 HT 0.417000 1.0080 0 358 WT1 1355 TIP3 H2 HT 0.417000 1.0080 0 359 WT1 1367 TIP3 OH2 OT -0.834000 15.9994 0 360 WT1 1367 TIP3 H1 HT 0.417000 1.0080 0 361 WT1 1367 TIP3 H2 HT 0.417000 1.0080 0 362 WT1 1368 TIP3 OH2 OT -0.834000 15.9994 0 363 WT1 1368 TIP3 H1 HT 0.417000 1.0080 0 364 WT1 1368 TIP3 H2 HT 0.417000 1.0080 0 365 WT1 1370 TIP3 OH2 OT -0.834000 15.9994 0 366 WT1 1370 TIP3 H1 HT 0.417000 1.0080 0 367 WT1 1370 TIP3 H2 HT 0.417000 1.0080 0 368 WT1 1374 TIP3 OH2 OT -0.834000 15.9994 0 369 WT1 1374 TIP3 H1 HT 0.417000 1.0080 0 370 WT1 1374 TIP3 H2 HT 0.417000 1.0080 0 371 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0 372 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0 373 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0 374 WT1 1388 TIP3 OH2 OT -0.834000 15.9994 0 375 WT1 1388 TIP3 H1 HT 0.417000 1.0080 0 376 WT1 1388 TIP3 H2 HT 0.417000 1.0080 0 377 WT1 1392 TIP3 OH2 OT -0.834000 15.9994 0 378 WT1 1392 TIP3 H1 HT 0.417000 1.0080 0 379 WT1 1392 TIP3 H2 HT 0.417000 1.0080 0 380 WT1 1407 TIP3 OH2 OT -0.834000 15.9994 0 381 WT1 1407 TIP3 H1 HT 0.417000 1.0080 0 382 WT1 1407 TIP3 H2 HT 0.417000 1.0080 0 383 WT1 1411 TIP3 OH2 OT -0.834000 15.9994 0 384 WT1 1411 TIP3 H1 HT 0.417000 1.0080 0 385 WT1 1411 TIP3 H2 HT 0.417000 1.0080 0 386 WT1 1412 TIP3 OH2 OT -0.834000 15.9994 0 387 WT1 1412 TIP3 H1 HT 0.417000 1.0080 0 388 WT1 1412 TIP3 H2 HT 0.417000 1.0080 0 389 WT1 1413 TIP3 OH2 OT -0.834000 15.9994 0 390 WT1 1413 TIP3 H1 HT 0.417000 1.0080 0 391 WT1 1413 TIP3 H2 HT 0.417000 1.0080 0 392 WT1 1414 TIP3 OH2 OT -0.834000 15.9994 0 393 WT1 1414 TIP3 H1 HT 0.417000 1.0080 0 394 WT1 1414 TIP3 H2 HT 0.417000 1.0080 0 395 WT1 1415 TIP3 OH2 OT -0.834000 15.9994 0 396 WT1 1415 TIP3 H1 HT 0.417000 1.0080 0 397 WT1 1415 TIP3 H2 HT 0.417000 1.0080 0 398 WT1 1418 TIP3 OH2 OT -0.834000 15.9994 0 399 WT1 1418 TIP3 H1 HT 0.417000 1.0080 0 400 WT1 1418 TIP3 H2 HT 0.417000 1.0080 0 401 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0 402 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0 403 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0 404 WT1 1429 TIP3 OH2 OT -0.834000 15.9994 0 405 WT1 1429 TIP3 H1 HT 0.417000 1.0080 0 406 WT1 1429 TIP3 H2 HT 0.417000 1.0080 0 407 WT1 1433 TIP3 OH2 OT -0.834000 15.9994 0 408 WT1 1433 TIP3 H1 HT 0.417000 1.0080 0 409 WT1 1433 TIP3 H2 HT 0.417000 1.0080 0 410 WT1 1435 TIP3 OH2 OT -0.834000 15.9994 0 411 WT1 1435 TIP3 H1 HT 0.417000 1.0080 0 412 WT1 1435 TIP3 H2 HT 0.417000 1.0080 0 413 WT1 1440 TIP3 OH2 OT -0.834000 15.9994 0 414 WT1 1440 TIP3 H1 HT 0.417000 1.0080 0 415 WT1 1440 TIP3 H2 HT 0.417000 1.0080 0 416 WT1 1451 TIP3 OH2 OT -0.834000 15.9994 0 417 WT1 1451 TIP3 H1 HT 0.417000 1.0080 0 418 WT1 1451 TIP3 H2 HT 0.417000 1.0080 0 419 WT1 1454 TIP3 OH2 OT -0.834000 15.9994 0 420 WT1 1454 TIP3 H1 HT 0.417000 1.0080 0 421 WT1 1454 TIP3 H2 HT 0.417000 1.0080 0 422 WT1 1455 TIP3 OH2 OT -0.834000 15.9994 0 423 WT1 1455 TIP3 H1 HT 0.417000 1.0080 0 424 WT1 1455 TIP3 H2 HT 0.417000 1.0080 0 425 WT1 1457 TIP3 OH2 OT -0.834000 15.9994 0 426 WT1 1457 TIP3 H1 HT 0.417000 1.0080 0 427 WT1 1457 TIP3 H2 HT 0.417000 1.0080 0 428 WT1 1458 TIP3 OH2 OT -0.834000 15.9994 0 429 WT1 1458 TIP3 H1 HT 0.417000 1.0080 0 430 WT1 1458 TIP3 H2 HT 0.417000 1.0080 0 431 WT1 1471 TIP3 OH2 OT -0.834000 15.9994 0 432 WT1 1471 TIP3 H1 HT 0.417000 1.0080 0 433 WT1 1471 TIP3 H2 HT 0.417000 1.0080 0 434 WT1 1474 TIP3 OH2 OT -0.834000 15.9994 0 435 WT1 1474 TIP3 H1 HT 0.417000 1.0080 0 436 WT1 1474 TIP3 H2 HT 0.417000 1.0080 0 437 WT1 1475 TIP3 OH2 OT -0.834000 15.9994 0 438 WT1 1475 TIP3 H1 HT 0.417000 1.0080 0 439 WT1 1475 TIP3 H2 HT 0.417000 1.0080 0 440 WT1 1494 TIP3 OH2 OT -0.834000 15.9994 0 441 WT1 1494 TIP3 H1 HT 0.417000 1.0080 0 442 WT1 1494 TIP3 H2 HT 0.417000 1.0080 0 443 WT1 1497 TIP3 OH2 OT -0.834000 15.9994 0 444 WT1 1497 TIP3 H1 HT 0.417000 1.0080 0 445 WT1 1497 TIP3 H2 HT 0.417000 1.0080 0 446 WT1 1512 TIP3 OH2 OT -0.834000 15.9994 0 447 WT1 1512 TIP3 H1 HT 0.417000 1.0080 0 448 WT1 1512 TIP3 H2 HT 0.417000 1.0080 0 449 WT1 1532 TIP3 OH2 OT -0.834000 15.9994 0 450 WT1 1532 TIP3 H1 HT 0.417000 1.0080 0 451 WT1 1532 TIP3 H2 HT 0.417000 1.0080 0 452 WT1 1559 TIP3 OH2 OT -0.834000 15.9994 0 453 WT1 1559 TIP3 H1 HT 0.417000 1.0080 0 454 WT1 1559 TIP3 H2 HT 0.417000 1.0080 0 455 WT1 1611 TIP3 OH2 OT -0.834000 15.9994 0 456 WT1 1611 TIP3 H1 HT 0.417000 1.0080 0 457 WT1 1611 TIP3 H2 HT 0.417000 1.0080 0 458 WT1 1707 TIP3 OH2 OT -0.834000 15.9994 0 459 WT1 1707 TIP3 H1 HT 0.417000 1.0080 0 460 WT1 1707 TIP3 H2 HT 0.417000 1.0080 0 461 WT1 1723 TIP3 OH2 OT -0.834000 15.9994 0 462 WT1 1723 TIP3 H1 HT 0.417000 1.0080 0 463 WT1 1723 TIP3 H2 HT 0.417000 1.0080 0 464 WT1 1725 TIP3 OH2 OT -0.834000 15.9994 0 465 WT1 1725 TIP3 H1 HT 0.417000 1.0080 0 466 WT1 1725 TIP3 H2 HT 0.417000 1.0080 0 467 WT1 1729 TIP3 OH2 OT -0.834000 15.9994 0 468 WT1 1729 TIP3 H1 HT 0.417000 1.0080 0 469 WT1 1729 TIP3 H2 HT 0.417000 1.0080 0 470 WT1 1730 TIP3 OH2 OT -0.834000 15.9994 0 471 WT1 1730 TIP3 H1 HT 0.417000 1.0080 0 472 WT1 1730 TIP3 H2 HT 0.417000 1.0080 0 473 WT1 1733 TIP3 OH2 OT -0.834000 15.9994 0 474 WT1 1733 TIP3 H1 HT 0.417000 1.0080 0 475 WT1 1733 TIP3 H2 HT 0.417000 1.0080 0 476 WT1 1744 TIP3 OH2 OT -0.834000 15.9994 0 477 WT1 1744 TIP3 H1 HT 0.417000 1.0080 0 478 WT1 1744 TIP3 H2 HT 0.417000 1.0080 0 479 WT1 1746 TIP3 OH2 OT -0.834000 15.9994 0 480 WT1 1746 TIP3 H1 HT 0.417000 1.0080 0 481 WT1 1746 TIP3 H2 HT 0.417000 1.0080 0 482 WT1 1752 TIP3 OH2 OT -0.834000 15.9994 0 483 WT1 1752 TIP3 H1 HT 0.417000 1.0080 0 484 WT1 1752 TIP3 H2 HT 0.417000 1.0080 0 485 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0 486 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0 487 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0 488 WT1 1766 TIP3 OH2 OT -0.834000 15.9994 0 489 WT1 1766 TIP3 H1 HT 0.417000 1.0080 0 490 WT1 1766 TIP3 H2 HT 0.417000 1.0080 0 491 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0 492 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0 493 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0 494 WT1 1773 TIP3 OH2 OT -0.834000 15.9994 0 495 WT1 1773 TIP3 H1 HT 0.417000 1.0080 0 496 WT1 1773 TIP3 H2 HT 0.417000 1.0080 0 497 WT1 1788 TIP3 OH2 OT -0.834000 15.9994 0 498 WT1 1788 TIP3 H1 HT 0.417000 1.0080 0 499 WT1 1788 TIP3 H2 HT 0.417000 1.0080 0 500 WT1 1789 TIP3 OH2 OT -0.834000 15.9994 0 501 WT1 1789 TIP3 H1 HT 0.417000 1.0080 0 502 WT1 1789 TIP3 H2 HT 0.417000 1.0080 0 503 WT1 1790 TIP3 OH2 OT -0.834000 15.9994 0 504 WT1 1790 TIP3 H1 HT 0.417000 1.0080 0 505 WT1 1790 TIP3 H2 HT 0.417000 1.0080 0 506 WT1 1795 TIP3 OH2 OT -0.834000 15.9994 0 507 WT1 1795 TIP3 H1 HT 0.417000 1.0080 0 508 WT1 1795 TIP3 H2 HT 0.417000 1.0080 0 509 WT1 1796 TIP3 OH2 OT -0.834000 15.9994 0 510 WT1 1796 TIP3 H1 HT 0.417000 1.0080 0 511 WT1 1796 TIP3 H2 HT 0.417000 1.0080 0 512 WT1 1813 TIP3 OH2 OT -0.834000 15.9994 0 513 WT1 1813 TIP3 H1 HT 0.417000 1.0080 0 514 WT1 1813 TIP3 H2 HT 0.417000 1.0080 0 515 WT1 1814 TIP3 OH2 OT -0.834000 15.9994 0 516 WT1 1814 TIP3 H1 HT 0.417000 1.0080 0 517 WT1 1814 TIP3 H2 HT 0.417000 1.0080 0 518 WT1 1824 TIP3 OH2 OT -0.834000 15.9994 0 519 WT1 1824 TIP3 H1 HT 0.417000 1.0080 0 520 WT1 1824 TIP3 H2 HT 0.417000 1.0080 0 521 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0 522 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0 523 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0 524 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0 525 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0 526 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0 527 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0 528 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0 529 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0 530 WT1 1832 TIP3 OH2 OT -0.834000 15.9994 0 531 WT1 1832 TIP3 H1 HT 0.417000 1.0080 0 532 WT1 1832 TIP3 H2 HT 0.417000 1.0080 0 533 WT1 1836 TIP3 OH2 OT -0.834000 15.9994 0 534 WT1 1836 TIP3 H1 HT 0.417000 1.0080 0 535 WT1 1836 TIP3 H2 HT 0.417000 1.0080 0 536 WT1 1838 TIP3 OH2 OT -0.834000 15.9994 0 537 WT1 1838 TIP3 H1 HT 0.417000 1.0080 0 538 WT1 1838 TIP3 H2 HT 0.417000 1.0080 0 539 WT1 1851 TIP3 OH2 OT -0.834000 15.9994 0 540 WT1 1851 TIP3 H1 HT 0.417000 1.0080 0 541 WT1 1851 TIP3 H2 HT 0.417000 1.0080 0 542 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0 543 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0 544 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0 545 WT1 1854 TIP3 OH2 OT -0.834000 15.9994 0 546 WT1 1854 TIP3 H1 HT 0.417000 1.0080 0 547 WT1 1854 TIP3 H2 HT 0.417000 1.0080 0 548 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0 549 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0 550 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0 551 WT1 1861 TIP3 OH2 OT -0.834000 15.9994 0 552 WT1 1861 TIP3 H1 HT 0.417000 1.0080 0 553 WT1 1861 TIP3 H2 HT 0.417000 1.0080 0 554 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0 555 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0 556 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0 557 WT1 1873 TIP3 OH2 OT -0.834000 15.9994 0 558 WT1 1873 TIP3 H1 HT 0.417000 1.0080 0 559 WT1 1873 TIP3 H2 HT 0.417000 1.0080 0 560 WT1 1874 TIP3 OH2 OT -0.834000 15.9994 0 561 WT1 1874 TIP3 H1 HT 0.417000 1.0080 0 562 WT1 1874 TIP3 H2 HT 0.417000 1.0080 0 563 WT1 1878 TIP3 OH2 OT -0.834000 15.9994 0 564 WT1 1878 TIP3 H1 HT 0.417000 1.0080 0 565 WT1 1878 TIP3 H2 HT 0.417000 1.0080 0 566 WT1 1881 TIP3 OH2 OT -0.834000 15.9994 0 567 WT1 1881 TIP3 H1 HT 0.417000 1.0080 0 568 WT1 1881 TIP3 H2 HT 0.417000 1.0080 0 569 WT1 1894 TIP3 OH2 OT -0.834000 15.9994 0 570 WT1 1894 TIP3 H1 HT 0.417000 1.0080 0 571 WT1 1894 TIP3 H2 HT 0.417000 1.0080 0 572 WT1 1896 TIP3 OH2 OT -0.834000 15.9994 0 573 WT1 1896 TIP3 H1 HT 0.417000 1.0080 0 574 WT1 1896 TIP3 H2 HT 0.417000 1.0080 0 575 WT1 1911 TIP3 OH2 OT -0.834000 15.9994 0 576 WT1 1911 TIP3 H1 HT 0.417000 1.0080 0 577 WT1 1911 TIP3 H2 HT 0.417000 1.0080 0 578 WT1 1912 TIP3 OH2 OT -0.834000 15.9994 0 579 WT1 1912 TIP3 H1 HT 0.417000 1.0080 0 580 WT1 1912 TIP3 H2 HT 0.417000 1.0080 0 581 WT1 1914 TIP3 OH2 OT -0.834000 15.9994 0 582 WT1 1914 TIP3 H1 HT 0.417000 1.0080 0 583 WT1 1914 TIP3 H2 HT 0.417000 1.0080 0 584 WT1 1915 TIP3 OH2 OT -0.834000 15.9994 0 585 WT1 1915 TIP3 H1 HT 0.417000 1.0080 0 586 WT1 1915 TIP3 H2 HT 0.417000 1.0080 0 587 WT1 1938 TIP3 OH2 OT -0.834000 15.9994 0 588 WT1 1938 TIP3 H1 HT 0.417000 1.0080 0 589 WT1 1938 TIP3 H2 HT 0.417000 1.0080 0 590 WT1 1952 TIP3 OH2 OT -0.834000 15.9994 0 591 WT1 1952 TIP3 H1 HT 0.417000 1.0080 0 592 WT1 1952 TIP3 H2 HT 0.417000 1.0080 0 593 WT1 1977 TIP3 OH2 OT -0.834000 15.9994 0 594 WT1 1977 TIP3 H1 HT 0.417000 1.0080 0 595 WT1 1977 TIP3 H2 HT 0.417000 1.0080 0 596 WT1 2123 TIP3 OH2 OT -0.834000 15.9994 0 597 WT1 2123 TIP3 H1 HT 0.417000 1.0080 0 598 WT1 2123 TIP3 H2 HT 0.417000 1.0080 0 599 WT1 2163 TIP3 OH2 OT -0.834000 15.9994 0 600 WT1 2163 TIP3 H1 HT 0.417000 1.0080 0 601 WT1 2163 TIP3 H2 HT 0.417000 1.0080 0 602 WT1 2165 TIP3 OH2 OT -0.834000 15.9994 0 603 WT1 2165 TIP3 H1 HT 0.417000 1.0080 0 604 WT1 2165 TIP3 H2 HT 0.417000 1.0080 0 605 WT1 2167 TIP3 OH2 OT -0.834000 15.9994 0 606 WT1 2167 TIP3 H1 HT 0.417000 1.0080 0 607 WT1 2167 TIP3 H2 HT 0.417000 1.0080 0 608 WT1 2172 TIP3 OH2 OT -0.834000 15.9994 0 609 WT1 2172 TIP3 H1 HT 0.417000 1.0080 0 610 WT1 2172 TIP3 H2 HT 0.417000 1.0080 0 611 WT1 2185 TIP3 OH2 OT -0.834000 15.9994 0 612 WT1 2185 TIP3 H1 HT 0.417000 1.0080 0 613 WT1 2185 TIP3 H2 HT 0.417000 1.0080 0 614 WT1 2227 TIP3 OH2 OT -0.834000 15.9994 0 615 WT1 2227 TIP3 H1 HT 0.417000 1.0080 0 616 WT1 2227 TIP3 H2 HT 0.417000 1.0080 0 617 WT1 2229 TIP3 OH2 OT -0.834000 15.9994 0 618 WT1 2229 TIP3 H1 HT 0.417000 1.0080 0 619 WT1 2229 TIP3 H2 HT 0.417000 1.0080 0 620 WT1 2231 TIP3 OH2 OT -0.834000 15.9994 0 621 WT1 2231 TIP3 H1 HT 0.417000 1.0080 0 622 WT1 2231 TIP3 H2 HT 0.417000 1.0080 0 623 WT1 2232 TIP3 OH2 OT -0.834000 15.9994 0 624 WT1 2232 TIP3 H1 HT 0.417000 1.0080 0 625 WT1 2232 TIP3 H2 HT 0.417000 1.0080 0 626 WT1 2244 TIP3 OH2 OT -0.834000 15.9994 0 627 WT1 2244 TIP3 H1 HT 0.417000 1.0080 0 628 WT1 2244 TIP3 H2 HT 0.417000 1.0080 0 629 WT1 2250 TIP3 OH2 OT -0.834000 15.9994 0 630 WT1 2250 TIP3 H1 HT 0.417000 1.0080 0 631 WT1 2250 TIP3 H2 HT 0.417000 1.0080 0 632 WT1 2251 TIP3 OH2 OT -0.834000 15.9994 0 633 WT1 2251 TIP3 H1 HT 0.417000 1.0080 0 634 WT1 2251 TIP3 H2 HT 0.417000 1.0080 0 635 WT1 2253 TIP3 OH2 OT -0.834000 15.9994 0 636 WT1 2253 TIP3 H1 HT 0.417000 1.0080 0 637 WT1 2253 TIP3 H2 HT 0.417000 1.0080 0 638 WT1 2254 TIP3 OH2 OT -0.834000 15.9994 0 639 WT1 2254 TIP3 H1 HT 0.417000 1.0080 0 640 WT1 2254 TIP3 H2 HT 0.417000 1.0080 0 641 WT1 2269 TIP3 OH2 OT -0.834000 15.9994 0 642 WT1 2269 TIP3 H1 HT 0.417000 1.0080 0 643 WT1 2269 TIP3 H2 HT 0.417000 1.0080 0 644 WT1 2270 TIP3 OH2 OT -0.834000 15.9994 0 645 WT1 2270 TIP3 H1 HT 0.417000 1.0080 0 646 WT1 2270 TIP3 H2 HT 0.417000 1.0080 0 647 WT1 2272 TIP3 OH2 OT -0.834000 15.9994 0 648 WT1 2272 TIP3 H1 HT 0.417000 1.0080 0 649 WT1 2272 TIP3 H2 HT 0.417000 1.0080 0 650 WT1 2275 TIP3 OH2 OT -0.834000 15.9994 0 651 WT1 2275 TIP3 H1 HT 0.417000 1.0080 0 652 WT1 2275 TIP3 H2 HT 0.417000 1.0080 0 653 WT1 2277 TIP3 OH2 OT -0.834000 15.9994 0 654 WT1 2277 TIP3 H1 HT 0.417000 1.0080 0 655 WT1 2277 TIP3 H2 HT 0.417000 1.0080 0 656 WT1 2280 TIP3 OH2 OT -0.834000 15.9994 0 657 WT1 2280 TIP3 H1 HT 0.417000 1.0080 0 658 WT1 2280 TIP3 H2 HT 0.417000 1.0080 0 659 WT1 2288 TIP3 OH2 OT -0.834000 15.9994 0 660 WT1 2288 TIP3 H1 HT 0.417000 1.0080 0 661 WT1 2288 TIP3 H2 HT 0.417000 1.0080 0 662 WT1 2292 TIP3 OH2 OT -0.834000 15.9994 0 663 WT1 2292 TIP3 H1 HT 0.417000 1.0080 0 664 WT1 2292 TIP3 H2 HT 0.417000 1.0080 0 665 WT1 2293 TIP3 OH2 OT -0.834000 15.9994 0 666 WT1 2293 TIP3 H1 HT 0.417000 1.0080 0 667 WT1 2293 TIP3 H2 HT 0.417000 1.0080 0 668 WT1 2295 TIP3 OH2 OT -0.834000 15.9994 0 669 WT1 2295 TIP3 H1 HT 0.417000 1.0080 0 670 WT1 2295 TIP3 H2 HT 0.417000 1.0080 0 671 WT1 2309 TIP3 OH2 OT -0.834000 15.9994 0 672 WT1 2309 TIP3 H1 HT 0.417000 1.0080 0 673 WT1 2309 TIP3 H2 HT 0.417000 1.0080 0 674 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0 675 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0 676 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0 677 WT1 2317 TIP3 OH2 OT -0.834000 15.9994 0 678 WT1 2317 TIP3 H1 HT 0.417000 1.0080 0 679 WT1 2317 TIP3 H2 HT 0.417000 1.0080 0 680 WT1 2319 TIP3 OH2 OT -0.834000 15.9994 0 681 WT1 2319 TIP3 H1 HT 0.417000 1.0080 0 682 WT1 2319 TIP3 H2 HT 0.417000 1.0080 0 683 WT1 2335 TIP3 OH2 OT -0.834000 15.9994 0 684 WT1 2335 TIP3 H1 HT 0.417000 1.0080 0 685 WT1 2335 TIP3 H2 HT 0.417000 1.0080 0 686 WT1 2339 TIP3 OH2 OT -0.834000 15.9994 0 687 WT1 2339 TIP3 H1 HT 0.417000 1.0080 0 688 WT1 2339 TIP3 H2 HT 0.417000 1.0080 0 689 WT1 2351 TIP3 OH2 OT -0.834000 15.9994 0 690 WT1 2351 TIP3 H1 HT 0.417000 1.0080 0 691 WT1 2351 TIP3 H2 HT 0.417000 1.0080 0 692 WT1 2352 TIP3 OH2 OT -0.834000 15.9994 0 693 WT1 2352 TIP3 H1 HT 0.417000 1.0080 0 694 WT1 2352 TIP3 H2 HT 0.417000 1.0080 0 695 WT1 2355 TIP3 OH2 OT -0.834000 15.9994 0 696 WT1 2355 TIP3 H1 HT 0.417000 1.0080 0 697 WT1 2355 TIP3 H2 HT 0.417000 1.0080 0 698 WT1 2357 TIP3 OH2 OT -0.834000 15.9994 0 699 WT1 2357 TIP3 H1 HT 0.417000 1.0080 0 700 WT1 2357 TIP3 H2 HT 0.417000 1.0080 0 701 WT1 2358 TIP3 OH2 OT -0.834000 15.9994 0 702 WT1 2358 TIP3 H1 HT 0.417000 1.0080 0 703 WT1 2358 TIP3 H2 HT 0.417000 1.0080 0 704 WT1 2359 TIP3 OH2 OT -0.834000 15.9994 0 705 WT1 2359 TIP3 H1 HT 0.417000 1.0080 0 706 WT1 2359 TIP3 H2 HT 0.417000 1.0080 0 707 WT1 2377 TIP3 OH2 OT -0.834000 15.9994 0 708 WT1 2377 TIP3 H1 HT 0.417000 1.0080 0 709 WT1 2377 TIP3 H2 HT 0.417000 1.0080 0 710 WT1 2380 TIP3 OH2 OT -0.834000 15.9994 0 711 WT1 2380 TIP3 H1 HT 0.417000 1.0080 0 712 WT1 2380 TIP3 H2 HT 0.417000 1.0080 0 713 WT1 2606 TIP3 OH2 OT -0.834000 15.9994 0 714 WT1 2606 TIP3 H1 HT 0.417000 1.0080 0 715 WT1 2606 TIP3 H2 HT 0.417000 1.0080 0 716 WT1 2607 TIP3 OH2 OT -0.834000 15.9994 0 717 WT1 2607 TIP3 H1 HT 0.417000 1.0080 0 718 WT1 2607 TIP3 H2 HT 0.417000 1.0080 0 719 WT1 2608 TIP3 OH2 OT -0.834000 15.9994 0 720 WT1 2608 TIP3 H1 HT 0.417000 1.0080 0 721 WT1 2608 TIP3 H2 HT 0.417000 1.0080 0 722 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0 723 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0 724 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0 725 WT1 2673 TIP3 OH2 OT -0.834000 15.9994 0 726 WT1 2673 TIP3 H1 HT 0.417000 1.0080 0 727 WT1 2673 TIP3 H2 HT 0.417000 1.0080 0 728 WT1 2689 TIP3 OH2 OT -0.834000 15.9994 0 729 WT1 2689 TIP3 H1 HT 0.417000 1.0080 0 730 WT1 2689 TIP3 H2 HT 0.417000 1.0080 0 731 WT1 2691 TIP3 OH2 OT -0.834000 15.9994 0 732 WT1 2691 TIP3 H1 HT 0.417000 1.0080 0 733 WT1 2691 TIP3 H2 HT 0.417000 1.0080 0 734 WT1 2694 TIP3 OH2 OT -0.834000 15.9994 0 735 WT1 2694 TIP3 H1 HT 0.417000 1.0080 0 736 WT1 2694 TIP3 H2 HT 0.417000 1.0080 0 737 WT1 2709 TIP3 OH2 OT -0.834000 15.9994 0 738 WT1 2709 TIP3 H1 HT 0.417000 1.0080 0 739 WT1 2709 TIP3 H2 HT 0.417000 1.0080 0 740 WT1 2713 TIP3 OH2 OT -0.834000 15.9994 0 741 WT1 2713 TIP3 H1 HT 0.417000 1.0080 0 742 WT1 2713 TIP3 H2 HT 0.417000 1.0080 0 743 WT1 2714 TIP3 OH2 OT -0.834000 15.9994 0 744 WT1 2714 TIP3 H1 HT 0.417000 1.0080 0 745 WT1 2714 TIP3 H2 HT 0.417000 1.0080 0 746 WT1 2715 TIP3 OH2 OT -0.834000 15.9994 0 747 WT1 2715 TIP3 H1 HT 0.417000 1.0080 0 748 WT1 2715 TIP3 H2 HT 0.417000 1.0080 0 749 WT1 2732 TIP3 OH2 OT -0.834000 15.9994 0 750 WT1 2732 TIP3 H1 HT 0.417000 1.0080 0 751 WT1 2732 TIP3 H2 HT 0.417000 1.0080 0 752 WT1 2734 TIP3 OH2 OT -0.834000 15.9994 0 753 WT1 2734 TIP3 H1 HT 0.417000 1.0080 0 754 WT1 2734 TIP3 H2 HT 0.417000 1.0080 0 755 WT1 2758 TIP3 OH2 OT -0.834000 15.9994 0 756 WT1 2758 TIP3 H1 HT 0.417000 1.0080 0 757 WT1 2758 TIP3 H2 HT 0.417000 1.0080 0 758 WT1 2776 TIP3 OH2 OT -0.834000 15.9994 0 759 WT1 2776 TIP3 H1 HT 0.417000 1.0080 0 760 WT1 2776 TIP3 H2 HT 0.417000 1.0080 0 761 WT1 2778 TIP3 OH2 OT -0.834000 15.9994 0 762 WT1 2778 TIP3 H1 HT 0.417000 1.0080 0 763 WT1 2778 TIP3 H2 HT 0.417000 1.0080 0 764 WT1 2794 TIP3 OH2 OT -0.834000 15.9994 0 765 WT1 2794 TIP3 H1 HT 0.417000 1.0080 0 766 WT1 2794 TIP3 H2 HT 0.417000 1.0080 0 767 WT1 2815 TIP3 OH2 OT -0.834000 15.9994 0 768 WT1 2815 TIP3 H1 HT 0.417000 1.0080 0 769 WT1 2815 TIP3 H2 HT 0.417000 1.0080 0 770 WT1 3010 TIP3 OH2 OT -0.834000 15.9994 0 771 WT1 3010 TIP3 H1 HT 0.417000 1.0080 0 772 WT1 3010 TIP3 H2 HT 0.417000 1.0080 0 773 WT1 3012 TIP3 OH2 OT -0.834000 15.9994 0 774 WT1 3012 TIP3 H1 HT 0.417000 1.0080 0 775 WT1 3012 TIP3 H2 HT 0.417000 1.0080 0 776 WT1 3027 TIP3 OH2 OT -0.834000 15.9994 0 777 WT1 3027 TIP3 H1 HT 0.417000 1.0080 0 778 WT1 3027 TIP3 H2 HT 0.417000 1.0080 0 779 WT1 3049 TIP3 OH2 OT -0.834000 15.9994 0 780 WT1 3049 TIP3 H1 HT 0.417000 1.0080 0 781 WT1 3049 TIP3 H2 HT 0.417000 1.0080 0 782 WT1 3072 TIP3 OH2 OT -0.834000 15.9994 0 783 WT1 3072 TIP3 H1 HT 0.417000 1.0080 0 784 WT1 3072 TIP3 H2 HT 0.417000 1.0080 0 785 WT1 3073 TIP3 OH2 OT -0.834000 15.9994 0 786 WT1 3073 TIP3 H1 HT 0.417000 1.0080 0 787 WT1 3073 TIP3 H2 HT 0.417000 1.0080 0 788 WT1 3086 TIP3 OH2 OT -0.834000 15.9994 0 789 WT1 3086 TIP3 H1 HT 0.417000 1.0080 0 790 WT1 3086 TIP3 H2 HT 0.417000 1.0080 0 791 WT1 3091 TIP3 OH2 OT -0.834000 15.9994 0 792 WT1 3091 TIP3 H1 HT 0.417000 1.0080 0 793 WT1 3091 TIP3 H2 HT 0.417000 1.0080 0 794 WT1 3096 TIP3 OH2 OT -0.834000 15.9994 0 795 WT1 3096 TIP3 H1 HT 0.417000 1.0080 0 796 WT1 3096 TIP3 H2 HT 0.417000 1.0080 0 797 WT1 3108 TIP3 OH2 OT -0.834000 15.9994 0 798 WT1 3108 TIP3 H1 HT 0.417000 1.0080 0 799 WT1 3108 TIP3 H2 HT 0.417000 1.0080 0 800 WT1 3109 TIP3 OH2 OT -0.834000 15.9994 0 801 WT1 3109 TIP3 H1 HT 0.417000 1.0080 0 802 WT1 3109 TIP3 H2 HT 0.417000 1.0080 0 803 WT1 3113 TIP3 OH2 OT -0.834000 15.9994 0 804 WT1 3113 TIP3 H1 HT 0.417000 1.0080 0 805 WT1 3113 TIP3 H2 HT 0.417000 1.0080 0 806 WT1 3115 TIP3 OH2 OT -0.834000 15.9994 0 807 WT1 3115 TIP3 H1 HT 0.417000 1.0080 0 808 WT1 3115 TIP3 H2 HT 0.417000 1.0080 0 809 WT1 3131 TIP3 OH2 OT -0.834000 15.9994 0 810 WT1 3131 TIP3 H1 HT 0.417000 1.0080 0 811 WT1 3131 TIP3 H2 HT 0.417000 1.0080 0 812 WT1 3134 TIP3 OH2 OT -0.834000 15.9994 0 813 WT1 3134 TIP3 H1 HT 0.417000 1.0080 0 814 WT1 3134 TIP3 H2 HT 0.417000 1.0080 0 815 WT1 3150 TIP3 OH2 OT -0.834000 15.9994 0 816 WT1 3150 TIP3 H1 HT 0.417000 1.0080 0 817 WT1 3150 TIP3 H2 HT 0.417000 1.0080 0 818 WT1 3152 TIP3 OH2 OT -0.834000 15.9994 0 819 WT1 3152 TIP3 H1 HT 0.417000 1.0080 0 820 WT1 3152 TIP3 H2 HT 0.417000 1.0080 0 821 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0 822 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0 823 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0 824 WT1 3177 TIP3 OH2 OT -0.834000 15.9994 0 825 WT1 3177 TIP3 H1 HT 0.417000 1.0080 0 826 WT1 3177 TIP3 H2 HT 0.417000 1.0080 0 827 WT1 3196 TIP3 OH2 OT -0.834000 15.9994 0 828 WT1 3196 TIP3 H1 HT 0.417000 1.0080 0 829 WT1 3196 TIP3 H2 HT 0.417000 1.0080 0 830 WT1 3198 TIP3 OH2 OT -0.834000 15.9994 0 831 WT1 3198 TIP3 H1 HT 0.417000 1.0080 0 832 WT1 3198 TIP3 H2 HT 0.417000 1.0080 0 833 WT1 3215 TIP3 OH2 OT -0.834000 15.9994 0 834 WT1 3215 TIP3 H1 HT 0.417000 1.0080 0 835 WT1 3215 TIP3 H2 HT 0.417000 1.0080 0 836 WT1 3218 TIP3 OH2 OT -0.834000 15.9994 0 837 WT1 3218 TIP3 H1 HT 0.417000 1.0080 0 838 WT1 3218 TIP3 H2 HT 0.417000 1.0080 0 839 WT1 3223 TIP3 OH2 OT -0.834000 15.9994 0 840 WT1 3223 TIP3 H1 HT 0.417000 1.0080 0 841 WT1 3223 TIP3 H2 HT 0.417000 1.0080 0 842 WT1 3234 TIP3 OH2 OT -0.834000 15.9994 0 843 WT1 3234 TIP3 H1 HT 0.417000 1.0080 0 844 WT1 3234 TIP3 H2 HT 0.417000 1.0080 0 845 WT1 3237 TIP3 OH2 OT -0.834000 15.9994 0 846 WT1 3237 TIP3 H1 HT 0.417000 1.0080 0 847 WT1 3237 TIP3 H2 HT 0.417000 1.0080 0 848 WT1 3242 TIP3 OH2 OT -0.834000 15.9994 0 849 WT1 3242 TIP3 H1 HT 0.417000 1.0080 0 850 WT1 3242 TIP3 H2 HT 0.417000 1.0080 0 851 WT1 3244 TIP3 OH2 OT -0.834000 15.9994 0 852 WT1 3244 TIP3 H1 HT 0.417000 1.0080 0 853 WT1 3244 TIP3 H2 HT 0.417000 1.0080 0 854 WT1 3262 TIP3 OH2 OT -0.834000 15.9994 0 855 WT1 3262 TIP3 H1 HT 0.417000 1.0080 0 856 WT1 3262 TIP3 H2 HT 0.417000 1.0080 0 857 WT1 3303 TIP3 OH2 OT -0.834000 15.9994 0 858 WT1 3303 TIP3 H1 HT 0.417000 1.0080 0 859 WT1 3303 TIP3 H2 HT 0.417000 1.0080 0 860 WT1 3304 TIP3 OH2 OT -0.834000 15.9994 0 861 WT1 3304 TIP3 H1 HT 0.417000 1.0080 0 862 WT1 3304 TIP3 H2 HT 0.417000 1.0080 0 863 WT1 3426 TIP3 OH2 OT -0.834000 15.9994 0 864 WT1 3426 TIP3 H1 HT 0.417000 1.0080 0 865 WT1 3426 TIP3 H2 HT 0.417000 1.0080 0 866 WT1 3442 TIP3 OH2 OT -0.834000 15.9994 0 867 WT1 3442 TIP3 H1 HT 0.417000 1.0080 0 868 WT1 3442 TIP3 H2 HT 0.417000 1.0080 0 869 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0 870 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0 871 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0 872 WT1 3526 TIP3 OH2 OT -0.834000 15.9994 0 873 WT1 3526 TIP3 H1 HT 0.417000 1.0080 0 874 WT1 3526 TIP3 H2 HT 0.417000 1.0080 0 875 WT1 3527 TIP3 OH2 OT -0.834000 15.9994 0 876 WT1 3527 TIP3 H1 HT 0.417000 1.0080 0 877 WT1 3527 TIP3 H2 HT 0.417000 1.0080 0 878 WT1 3534 TIP3 OH2 OT -0.834000 15.9994 0 879 WT1 3534 TIP3 H1 HT 0.417000 1.0080 0 880 WT1 3534 TIP3 H2 HT 0.417000 1.0080 0 881 WT1 3545 TIP3 OH2 OT -0.834000 15.9994 0 882 WT1 3545 TIP3 H1 HT 0.417000 1.0080 0 883 WT1 3545 TIP3 H2 HT 0.417000 1.0080 0 884 WT1 3548 TIP3 OH2 OT -0.834000 15.9994 0 885 WT1 3548 TIP3 H1 HT 0.417000 1.0080 0 886 WT1 3548 TIP3 H2 HT 0.417000 1.0080 0 887 WT1 3554 TIP3 OH2 OT -0.834000 15.9994 0 888 WT1 3554 TIP3 H1 HT 0.417000 1.0080 0 889 WT1 3554 TIP3 H2 HT 0.417000 1.0080 0 890 WT1 3575 TIP3 OH2 OT -0.834000 15.9994 0 891 WT1 3575 TIP3 H1 HT 0.417000 1.0080 0 892 WT1 3575 TIP3 H2 HT 0.417000 1.0080 0 893 WT1 3596 TIP3 OH2 OT -0.834000 15.9994 0 894 WT1 3596 TIP3 H1 HT 0.417000 1.0080 0 895 WT1 3596 TIP3 H2 HT 0.417000 1.0080 0 896 WT1 3597 TIP3 OH2 OT -0.834000 15.9994 0 897 WT1 3597 TIP3 H1 HT 0.417000 1.0080 0 898 WT1 3597 TIP3 H2 HT 0.417000 1.0080 0 899 WT1 3614 TIP3 OH2 OT -0.834000 15.9994 0 900 WT1 3614 TIP3 H1 HT 0.417000 1.0080 0 901 WT1 3614 TIP3 H2 HT 0.417000 1.0080 0 902 WT1 3619 TIP3 OH2 OT -0.834000 15.9994 0 903 WT1 3619 TIP3 H1 HT 0.417000 1.0080 0 904 WT1 3619 TIP3 H2 HT 0.417000 1.0080 0 905 WT1 3641 TIP3 OH2 OT -0.834000 15.9994 0 906 WT1 3641 TIP3 H1 HT 0.417000 1.0080 0 907 WT1 3641 TIP3 H2 HT 0.417000 1.0080 0 908 WT1 3650 TIP3 OH2 OT -0.834000 15.9994 0 909 WT1 3650 TIP3 H1 HT 0.417000 1.0080 0 910 WT1 3650 TIP3 H2 HT 0.417000 1.0080 0 911 WT1 3653 TIP3 OH2 OT -0.834000 15.9994 0 912 WT1 3653 TIP3 H1 HT 0.417000 1.0080 0 913 WT1 3653 TIP3 H2 HT 0.417000 1.0080 0 914 WT1 3660 TIP3 OH2 OT -0.834000 15.9994 0 915 WT1 3660 TIP3 H1 HT 0.417000 1.0080 0 916 WT1 3660 TIP3 H2 HT 0.417000 1.0080 0 917 WT1 3662 TIP3 OH2 OT -0.834000 15.9994 0 918 WT1 3662 TIP3 H1 HT 0.417000 1.0080 0 919 WT1 3662 TIP3 H2 HT 0.417000 1.0080 0 920 WT1 3925 TIP3 OH2 OT -0.834000 15.9994 0 921 WT1 3925 TIP3 H1 HT 0.417000 1.0080 0 922 WT1 3925 TIP3 H2 HT 0.417000 1.0080 0 923 WT1 3933 TIP3 OH2 OT -0.834000 15.9994 0 924 WT1 3933 TIP3 H1 HT 0.417000 1.0080 0 925 WT1 3933 TIP3 H2 HT 0.417000 1.0080 0 926 WT1 3951 TIP3 OH2 OT -0.834000 15.9994 0 927 WT1 3951 TIP3 H1 HT 0.417000 1.0080 0 928 WT1 3951 TIP3 H2 HT 0.417000 1.0080 0 929 WT1 3976 TIP3 OH2 OT -0.834000 15.9994 0 930 WT1 3976 TIP3 H1 HT 0.417000 1.0080 0 931 WT1 3976 TIP3 H2 HT 0.417000 1.0080 0 932 WT1 3977 TIP3 OH2 OT -0.834000 15.9994 0 933 WT1 3977 TIP3 H1 HT 0.417000 1.0080 0 934 WT1 3977 TIP3 H2 HT 0.417000 1.0080 0 935 WT1 3991 TIP3 OH2 OT -0.834000 15.9994 0 936 WT1 3991 TIP3 H1 HT 0.417000 1.0080 0 937 WT1 3991 TIP3 H2 HT 0.417000 1.0080 0 938 WT1 3995 TIP3 OH2 OT -0.834000 15.9994 0 939 WT1 3995 TIP3 H1 HT 0.417000 1.0080 0 940 WT1 3995 TIP3 H2 HT 0.417000 1.0080 0 941 WT1 3996 TIP3 OH2 OT -0.834000 15.9994 0 942 WT1 3996 TIP3 H1 HT 0.417000 1.0080 0 943 WT1 3996 TIP3 H2 HT 0.417000 1.0080 0 944 WT1 4009 TIP3 OH2 OT -0.834000 15.9994 0 945 WT1 4009 TIP3 H1 HT 0.417000 1.0080 0 946 WT1 4009 TIP3 H2 HT 0.417000 1.0080 0 947 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0 948 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0 949 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0 950 WT1 4017 TIP3 OH2 OT -0.834000 15.9994 0 951 WT1 4017 TIP3 H1 HT 0.417000 1.0080 0 952 WT1 4017 TIP3 H2 HT 0.417000 1.0080 0 953 WT1 4036 TIP3 OH2 OT -0.834000 15.9994 0 954 WT1 4036 TIP3 H1 HT 0.417000 1.0080 0 955 WT1 4036 TIP3 H2 HT 0.417000 1.0080 0 956 WT1 4037 TIP3 OH2 OT -0.834000 15.9994 0 957 WT1 4037 TIP3 H1 HT 0.417000 1.0080 0 958 WT1 4037 TIP3 H2 HT 0.417000 1.0080 0 959 WT1 4039 TIP3 OH2 OT -0.834000 15.9994 0 960 WT1 4039 TIP3 H1 HT 0.417000 1.0080 0 961 WT1 4039 TIP3 H2 HT 0.417000 1.0080 0 962 WT1 4074 TIP3 OH2 OT -0.834000 15.9994 0 963 WT1 4074 TIP3 H1 HT 0.417000 1.0080 0 964 WT1 4074 TIP3 H2 HT 0.417000 1.0080 0 965 WT1 4077 TIP3 OH2 OT -0.834000 15.9994 0 966 WT1 4077 TIP3 H1 HT 0.417000 1.0080 0 967 WT1 4077 TIP3 H2 HT 0.417000 1.0080 0 968 WT1 4081 TIP3 OH2 OT -0.834000 15.9994 0 969 WT1 4081 TIP3 H1 HT 0.417000 1.0080 0 970 WT1 4081 TIP3 H2 HT 0.417000 1.0080 0 971 WT1 4104 TIP3 OH2 OT -0.834000 15.9994 0 972 WT1 4104 TIP3 H1 HT 0.417000 1.0080 0 973 WT1 4104 TIP3 H2 HT 0.417000 1.0080 0 974 WT1 4141 TIP3 OH2 OT -0.834000 15.9994 0 975 WT1 4141 TIP3 H1 HT 0.417000 1.0080 0 976 WT1 4141 TIP3 H2 HT 0.417000 1.0080 0 977 WT1 4356 TIP3 OH2 OT -0.834000 15.9994 0 978 WT1 4356 TIP3 H1 HT 0.417000 1.0080 0 979 WT1 4356 TIP3 H2 HT 0.417000 1.0080 0 980 WT1 4480 TIP3 OH2 OT -0.834000 15.9994 0 981 WT1 4480 TIP3 H1 HT 0.417000 1.0080 0 982 WT1 4480 TIP3 H2 HT 0.417000 1.0080 0 983 WT1 4501 TIP3 OH2 OT -0.834000 15.9994 0 984 WT1 4501 TIP3 H1 HT 0.417000 1.0080 0 985 WT1 4501 TIP3 H2 HT 0.417000 1.0080 0 986 WT1 4515 TIP3 OH2 OT -0.834000 15.9994 0 987 WT1 4515 TIP3 H1 HT 0.417000 1.0080 0 988 WT1 4515 TIP3 H2 HT 0.417000 1.0080 0 989 WT1 4519 TIP3 OH2 OT -0.834000 15.9994 0 990 WT1 4519 TIP3 H1 HT 0.417000 1.0080 0 991 WT1 4519 TIP3 H2 HT 0.417000 1.0080 0 992 WT1 4537 TIP3 OH2 OT -0.834000 15.9994 0 993 WT1 4537 TIP3 H1 HT 0.417000 1.0080 0 994 WT1 4537 TIP3 H2 HT 0.417000 1.0080 0 995 WT1 4798 TIP3 OH2 OT -0.834000 15.9994 0 996 WT1 4798 TIP3 H1 HT 0.417000 1.0080 0 997 WT1 4798 TIP3 H2 HT 0.417000 1.0080 0 998 WT1 4809 TIP3 OH2 OT -0.834000 15.9994 0 999 WT1 4809 TIP3 H1 HT 0.417000 1.0080 0 1000 WT1 4809 TIP3 H2 HT 0.417000 1.0080 0 1001 WT1 4837 TIP3 OH2 OT -0.834000 15.9994 0 1002 WT1 4837 TIP3 H1 HT 0.417000 1.0080 0 1003 WT1 4837 TIP3 H2 HT 0.417000 1.0080 0 1004 WT1 4849 TIP3 OH2 OT -0.834000 15.9994 0 1005 WT1 4849 TIP3 H1 HT 0.417000 1.0080 0 1006 WT1 4849 TIP3 H2 HT 0.417000 1.0080 0 1007 WT1 4857 TIP3 OH2 OT -0.834000 15.9994 0 1008 WT1 4857 TIP3 H1 HT 0.417000 1.0080 0 1009 WT1 4857 TIP3 H2 HT 0.417000 1.0080 0 1010 WT1 4981 TIP3 OH2 OT -0.834000 15.9994 0 1011 WT1 4981 TIP3 H1 HT 0.417000 1.0080 0 1012 WT1 4981 TIP3 H2 HT 0.417000 1.0080 0 1013 WT1 5320 TIP3 OH2 OT -0.834000 15.9994 0 1014 WT1 5320 TIP3 H1 HT 0.417000 1.0080 0 1015 WT1 5320 TIP3 H2 HT 0.417000 1.0080 0 1016 WT1 5341 TIP3 OH2 OT -0.834000 15.9994 0 1017 WT1 5341 TIP3 H1 HT 0.417000 1.0080 0 1018 WT1 5341 TIP3 H2 HT 0.417000 1.0080 0 1019 WT1 5356 TIP3 OH2 OT -0.834000 15.9994 0 1020 WT1 5356 TIP3 H1 HT 0.417000 1.0080 0 1021 WT1 5356 TIP3 H2 HT 0.417000 1.0080 0 1022 WT1 5827 TIP3 OH2 OT -0.834000 15.9994 0 1023 WT1 5827 TIP3 H1 HT 0.417000 1.0080 0 1024 WT1 5827 TIP3 H2 HT 0.417000 1.0080 0 1025 WT1 5901 TIP3 OH2 OT -0.834000 15.9994 0 1026 WT1 5901 TIP3 H1 HT 0.417000 1.0080 0 1027 WT1 5901 TIP3 H2 HT 0.417000 1.0080 0 1028 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0 1029 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0 1030 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0 1031 WT1 6671 TIP3 OH2 OT -0.834000 15.9994 0 1032 WT1 6671 TIP3 H1 HT 0.417000 1.0080 0 1033 WT1 6671 TIP3 H2 HT 0.417000 1.0080 0 1034 WT1 6726 TIP3 OH2 OT -0.834000 15.9994 0 1035 WT1 6726 TIP3 H1 HT 0.417000 1.0080 0 1036 WT1 6726 TIP3 H2 HT 0.417000 1.0080 0 1037 WT1 7141 TIP3 OH2 OT -0.834000 15.9994 0 1038 WT1 7141 TIP3 H1 HT 0.417000 1.0080 0 1039 WT1 7141 TIP3 H2 HT 0.417000 1.0080 0 1040 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0 1041 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0 1042 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0 1043 WT1 7479 TIP3 OH2 OT -0.834000 15.9994 0 1044 WT1 7479 TIP3 H1 HT 0.417000 1.0080 0 1045 WT1 7479 TIP3 H2 HT 0.417000 1.0080 0 1046 WT1 7510 TIP3 OH2 OT -0.834000 15.9994 0 1047 WT1 7510 TIP3 H1 HT 0.417000 1.0080 0 1048 WT1 7510 TIP3 H2 HT 0.417000 1.0080 0 1049 WT1 7563 TIP3 OH2 OT -0.834000 15.9994 0 1050 WT1 7563 TIP3 H1 HT 0.417000 1.0080 0 1051 WT1 7563 TIP3 H2 HT 0.417000 1.0080 0 1052 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0 1053 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0 1054 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0 1055 WT1 7631 TIP3 OH2 OT -0.834000 15.9994 0 1056 WT1 7631 TIP3 H1 HT 0.417000 1.0080 0 1057 WT1 7631 TIP3 H2 HT 0.417000 1.0080 0 1058 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0 1059 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0 1060 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0 1061 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0 1062 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0 1063 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0 1064 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0 1065 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0 1066 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0 1067 WT1 8029 TIP3 OH2 OT -0.834000 15.9994 0 1068 WT1 8029 TIP3 H1 HT 0.417000 1.0080 0 1069 WT1 8029 TIP3 H2 HT 0.417000 1.0080 0 1070 WT1 8046 TIP3 OH2 OT -0.834000 15.9994 0 1071 WT1 8046 TIP3 H1 HT 0.417000 1.0080 0 1072 WT1 8046 TIP3 H2 HT 0.417000 1.0080 0 1073 WT1 8064 TIP3 OH2 OT -0.834000 15.9994 0 1074 WT1 8064 TIP3 H1 HT 0.417000 1.0080 0 1075 WT1 8064 TIP3 H2 HT 0.417000 1.0080 0 1076 WT1 8068 TIP3 OH2 OT -0.834000 15.9994 0 1077 WT1 8068 TIP3 H1 HT 0.417000 1.0080 0 1078 WT1 8068 TIP3 H2 HT 0.417000 1.0080 0 1079 WT1 8364 TIP3 OH2 OT -0.834000 15.9994 0 1080 WT1 8364 TIP3 H1 HT 0.417000 1.0080 0 1081 WT1 8364 TIP3 H2 HT 0.417000 1.0080 0 1082 WT1 8403 TIP3 OH2 OT -0.834000 15.9994 0 1083 WT1 8403 TIP3 H1 HT 0.417000 1.0080 0 1084 WT1 8403 TIP3 H2 HT 0.417000 1.0080 0 1085 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0 1086 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0 1087 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0 1088 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0 1089 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0 1090 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0 1091 WT1 8441 TIP3 OH2 OT -0.834000 15.9994 0 1092 WT1 8441 TIP3 H1 HT 0.417000 1.0080 0 1093 WT1 8441 TIP3 H2 HT 0.417000 1.0080 0 1094 WT1 8466 TIP3 OH2 OT -0.834000 15.9994 0 1095 WT1 8466 TIP3 H1 HT 0.417000 1.0080 0 1096 WT1 8466 TIP3 H2 HT 0.417000 1.0080 0 1097 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0 1098 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0 1099 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0 1100 WT1 8491 TIP3 OH2 OT -0.834000 15.9994 0 1101 WT1 8491 TIP3 H1 HT 0.417000 1.0080 0 1102 WT1 8491 TIP3 H2 HT 0.417000 1.0080 0 1103 WT1 8528 TIP3 OH2 OT -0.834000 15.9994 0 1104 WT1 8528 TIP3 H1 HT 0.417000 1.0080 0 1105 WT1 8528 TIP3 H2 HT 0.417000 1.0080 0 1106 WT1 8534 TIP3 OH2 OT -0.834000 15.9994 0 1107 WT1 8534 TIP3 H1 HT 0.417000 1.0080 0 1108 WT1 8534 TIP3 H2 HT 0.417000 1.0080 0 1109 WT1 8536 TIP3 OH2 OT -0.834000 15.9994 0 1110 WT1 8536 TIP3 H1 HT 0.417000 1.0080 0 1111 WT1 8536 TIP3 H2 HT 0.417000 1.0080 0 1112 WT1 8548 TIP3 OH2 OT -0.834000 15.9994 0 1113 WT1 8548 TIP3 H1 HT 0.417000 1.0080 0 1114 WT1 8548 TIP3 H2 HT 0.417000 1.0080 0 1115 WT1 8556 TIP3 OH2 OT -0.834000 15.9994 0 1116 WT1 8556 TIP3 H1 HT 0.417000 1.0080 0 1117 WT1 8556 TIP3 H2 HT 0.417000 1.0080 0 1118 WT1 8760 TIP3 OH2 OT -0.834000 15.9994 0 1119 WT1 8760 TIP3 H1 HT 0.417000 1.0080 0 1120 WT1 8760 TIP3 H2 HT 0.417000 1.0080 0 1121 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0 1122 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0 1123 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0 1124 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0 1125 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0 1126 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0 1127 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0 1128 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0 1129 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0 1130 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0 1131 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0 1132 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0 1133 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0 1134 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0 1135 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0 1136 WT1 8865 TIP3 OH2 OT -0.834000 15.9994 0 1137 WT1 8865 TIP3 H1 HT 0.417000 1.0080 0 1138 WT1 8865 TIP3 H2 HT 0.417000 1.0080 0 1139 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0 1140 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0 1141 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0 1142 WT1 8887 TIP3 OH2 OT -0.834000 15.9994 0 1143 WT1 8887 TIP3 H1 HT 0.417000 1.0080 0 1144 WT1 8887 TIP3 H2 HT 0.417000 1.0080 0 1145 WT1 8895 TIP3 OH2 OT -0.834000 15.9994 0 1146 WT1 8895 TIP3 H1 HT 0.417000 1.0080 0 1147 WT1 8895 TIP3 H2 HT 0.417000 1.0080 0 1148 WT1 8903 TIP3 OH2 OT -0.834000 15.9994 0 1149 WT1 8903 TIP3 H1 HT 0.417000 1.0080 0 1150 WT1 8903 TIP3 H2 HT 0.417000 1.0080 0 1151 WT1 8905 TIP3 OH2 OT -0.834000 15.9994 0 1152 WT1 8905 TIP3 H1 HT 0.417000 1.0080 0 1153 WT1 8905 TIP3 H2 HT 0.417000 1.0080 0 1154 WT1 8931 TIP3 OH2 OT -0.834000 15.9994 0 1155 WT1 8931 TIP3 H1 HT 0.417000 1.0080 0 1156 WT1 8931 TIP3 H2 HT 0.417000 1.0080 0 1157 WT1 8932 TIP3 OH2 OT -0.834000 15.9994 0 1158 WT1 8932 TIP3 H1 HT 0.417000 1.0080 0 1159 WT1 8932 TIP3 H2 HT 0.417000 1.0080 0 1160 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0 1161 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0 1162 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0 1163 WT1 8949 TIP3 OH2 OT -0.834000 15.9994 0 1164 WT1 8949 TIP3 H1 HT 0.417000 1.0080 0 1165 WT1 8949 TIP3 H2 HT 0.417000 1.0080 0 1166 WT1 8956 TIP3 OH2 OT -0.834000 15.9994 0 1167 WT1 8956 TIP3 H1 HT 0.417000 1.0080 0 1168 WT1 8956 TIP3 H2 HT 0.417000 1.0080 0 1169 WT1 8970 TIP3 OH2 OT -0.834000 15.9994 0 1170 WT1 8970 TIP3 H1 HT 0.417000 1.0080 0 1171 WT1 8970 TIP3 H2 HT 0.417000 1.0080 0 1172 WT1 8977 TIP3 OH2 OT -0.834000 15.9994 0 1173 WT1 8977 TIP3 H1 HT 0.417000 1.0080 0 1174 WT1 8977 TIP3 H2 HT 0.417000 1.0080 0 1175 WT1 8988 TIP3 OH2 OT -0.834000 15.9994 0 1176 WT1 8988 TIP3 H1 HT 0.417000 1.0080 0 1177 WT1 8988 TIP3 H2 HT 0.417000 1.0080 0 1178 WT1 9082 TIP3 OH2 OT -0.834000 15.9994 0 1179 WT1 9082 TIP3 H1 HT 0.417000 1.0080 0 1180 WT1 9082 TIP3 H2 HT 0.417000 1.0080 0 1181 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0 1182 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0 1183 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0 1184 WT1 9226 TIP3 OH2 OT -0.834000 15.9994 0 1185 WT1 9226 TIP3 H1 HT 0.417000 1.0080 0 1186 WT1 9226 TIP3 H2 HT 0.417000 1.0080 0 1187 WT1 9241 TIP3 OH2 OT -0.834000 15.9994 0 1188 WT1 9241 TIP3 H1 HT 0.417000 1.0080 0 1189 WT1 9241 TIP3 H2 HT 0.417000 1.0080 0 1190 WT1 9250 TIP3 OH2 OT -0.834000 15.9994 0 1191 WT1 9250 TIP3 H1 HT 0.417000 1.0080 0 1192 WT1 9250 TIP3 H2 HT 0.417000 1.0080 0 801 !NBOND: bonds 1 3 1 17 2 1 3 4 3 5 5 6 5 7 5 8 9 10 9 11 9 12 13 9 13 15 14 13 15 16 15 17 17 18 19 17 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 98 100 101 102 101 103 104 105 104 106 107 108 107 109 110 111 110 112 113 114 113 115 116 117 116 118 119 120 119 121 122 123 122 124 125 126 125 127 128 129 128 130 131 132 131 133 134 135 134 136 137 138 137 139 140 141 140 142 143 144 143 145 146 147 146 148 149 150 149 151 152 153 152 154 155 156 155 157 158 159 158 160 161 162 161 163 164 165 164 166 167 168 167 169 170 171 170 172 173 174 173 175 176 177 176 178 179 180 179 181 182 183 182 184 185 186 185 187 188 189 188 190 191 192 191 193 194 195 194 196 197 198 197 199 200 201 200 202 203 204 203 205 206 207 206 208 209 210 209 211 212 213 212 214 215 216 215 217 218 219 218 220 221 222 221 223 224 225 224 226 227 228 227 229 230 231 230 232 233 234 233 235 236 237 236 238 239 240 239 241 242 243 242 244 245 246 245 247 248 249 248 250 251 252 251 253 254 255 254 256 257 258 257 259 260 261 260 262 263 264 263 265 266 267 266 268 269 270 269 271 272 273 272 274 275 276 275 277 278 279 278 280 281 282 281 283 284 285 284 286 287 288 287 289 290 291 290 292 293 294 293 295 296 297 296 298 299 300 299 301 302 303 302 304 305 306 305 307 308 309 308 310 311 312 311 313 314 315 314 316 317 318 317 319 320 321 320 322 323 324 323 325 326 327 326 328 329 330 329 331 332 333 332 334 335 336 335 337 338 339 338 340 341 342 341 343 344 345 344 346 347 348 347 349 350 351 350 352 353 354 353 355 356 357 356 358 359 360 359 361 362 363 362 364 365 366 365 367 368 369 368 370 371 372 371 373 374 375 374 376 377 378 377 379 380 381 380 382 383 384 383 385 386 387 386 388 389 390 389 391 392 393 392 394 395 396 395 397 398 399 398 400 401 402 401 403 404 405 404 406 407 408 407 409 410 411 410 412 413 414 413 415 416 417 416 418 419 420 419 421 422 423 422 424 425 426 425 427 428 429 428 430 431 432 431 433 434 435 434 436 437 438 437 439 440 441 440 442 443 444 443 445 446 447 446 448 449 450 449 451 452 453 452 454 455 456 455 457 458 459 458 460 461 462 461 463 464 465 464 466 467 468 467 469 470 471 470 472 473 474 473 475 476 477 476 478 479 480 479 481 482 483 482 484 485 486 485 487 488 489 488 490 491 492 491 493 494 495 494 496 497 498 497 499 500 501 500 502 503 504 503 505 506 507 506 508 509 510 509 511 512 513 512 514 515 516 515 517 518 519 518 520 521 522 521 523 524 525 524 526 527 528 527 529 530 531 530 532 533 534 533 535 536 537 536 538 539 540 539 541 542 543 542 544 545 546 545 547 548 549 548 550 551 552 551 553 554 555 554 556 557 558 557 559 560 561 560 562 563 564 563 565 566 567 566 568 569 570 569 571 572 573 572 574 575 576 575 577 578 579 578 580 581 582 581 583 584 585 584 586 587 588 587 589 590 591 590 592 593 594 593 595 596 597 596 598 599 600 599 601 602 603 602 604 605 606 605 607 608 609 608 610 611 612 611 613 614 615 614 616 617 618 617 619 620 621 620 622 623 624 623 625 626 627 626 628 629 630 629 631 632 633 632 634 635 636 635 637 638 639 638 640 641 642 641 643 644 645 644 646 647 648 647 649 650 651 650 652 653 654 653 655 656 657 656 658 659 660 659 661 662 663 662 664 665 666 665 667 668 669 668 670 671 672 671 673 674 675 674 676 677 678 677 679 680 681 680 682 683 684 683 685 686 687 686 688 689 690 689 691 692 693 692 694 695 696 695 697 698 699 698 700 701 702 701 703 704 705 704 706 707 708 707 709 710 711 710 712 713 714 713 715 716 717 716 718 719 720 719 721 722 723 722 724 725 726 725 727 728 729 728 730 731 732 731 733 734 735 734 736 737 738 737 739 740 741 740 742 743 744 743 745 746 747 746 748 749 750 749 751 752 753 752 754 755 756 755 757 758 759 758 760 761 762 761 763 764 765 764 766 767 768 767 769 770 771 770 772 773 774 773 775 776 777 776 778 779 780 779 781 782 783 782 784 785 786 785 787 788 789 788 790 791 792 791 793 794 795 794 796 797 798 797 799 800 801 800 802 803 804 803 805 806 807 806 808 809 810 809 811 812 813 812 814 815 816 815 817 818 819 818 820 821 822 821 823 824 825 824 826 827 828 827 829 830 831 830 832 833 834 833 835 836 837 836 838 839 840 839 841 842 843 842 844 845 846 845 847 848 849 848 850 851 852 851 853 854 855 854 856 857 858 857 859 860 861 860 862 863 864 863 865 866 867 866 868 869 870 869 871 872 873 872 874 875 876 875 877 878 879 878 880 881 882 881 883 884 885 884 886 887 888 887 889 890 891 890 892 893 894 893 895 896 897 896 898 899 900 899 901 902 903 902 904 905 906 905 907 908 909 908 910 911 912 911 913 914 915 914 916 917 918 917 919 920 921 920 922 923 924 923 925 926 927 926 928 929 930 929 931 932 933 932 934 935 936 935 937 938 939 938 940 941 942 941 943 944 945 944 946 947 948 947 949 950 951 950 952 953 954 953 955 956 957 956 958 959 960 959 961 962 963 962 964 965 966 965 967 968 969 968 970 971 972 971 973 974 975 974 976 977 978 977 979 980 981 980 982 983 984 983 985 986 987 986 988 989 990 989 991 992 993 992 994 995 996 995 997 998 999 998 1000 1001 1002 1001 1003 1004 1005 1004 1006 1007 1008 1007 1009 1010 1011 1010 1012 1013 1014 1013 1015 1016 1017 1016 1018 1019 1020 1019 1021 1022 1023 1022 1024 1025 1026 1025 1027 1028 1029 1028 1030 1031 1032 1031 1033 1034 1035 1034 1036 1037 1038 1037 1039 1040 1041 1040 1042 1043 1044 1043 1045 1046 1047 1046 1048 1049 1050 1049 1051 1052 1053 1052 1054 1055 1056 1055 1057 1058 1059 1058 1060 1061 1062 1061 1063 1064 1065 1064 1066 1067 1068 1067 1069 1070 1071 1070 1072 1073 1074 1073 1075 1076 1077 1076 1078 1079 1080 1079 1081 1082 1083 1082 1084 1085 1086 1085 1087 1088 1089 1088 1090 1091 1092 1091 1093 1094 1095 1094 1096 1097 1098 1097 1099 1100 1101 1100 1102 1103 1104 1103 1105 1106 1107 1106 1108 1109 1110 1109 1111 1112 1113 1112 1114 1115 1116 1115 1117 1118 1119 1118 1120 1121 1122 1121 1123 1124 1125 1124 1126 1127 1128 1127 1129 1130 1131 1130 1132 1133 1134 1133 1135 1136 1137 1136 1138 1139 1140 1139 1141 1142 1143 1142 1144 1145 1146 1145 1147 1148 1149 1148 1150 1151 1152 1151 1153 1154 1155 1154 1156 1157 1158 1157 1159 1160 1161 1160 1162 1163 1164 1163 1165 1166 1167 1166 1168 1169 1170 1169 1171 1172 1173 1172 1174 1175 1176 1175 1177 1178 1179 1178 1180 1181 1182 1181 1183 1184 1185 1184 1186 1187 1188 1187 1189 1190 1191 1190 1192 426 !NTHETA: angles 1 17 18 1 3 5 1 3 4 3 5 8 3 5 7 3 5 6 3 1 2 3 1 17 4 3 5 6 5 8 6 5 7 7 5 8 9 13 14 9 13 15 10 9 12 10 9 11 11 9 12 13 15 17 13 15 16 13 9 12 13 9 11 13 9 10 15 17 18 15 17 1 15 13 14 16 15 17 17 19 22 17 19 21 17 19 20 17 1 2 19 17 18 19 17 1 19 17 15 20 19 22 20 19 21 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 98 100 102 101 103 105 104 106 108 107 109 111 110 112 114 113 115 117 116 118 120 119 121 123 122 124 126 125 127 129 128 130 132 131 133 135 134 136 138 137 139 141 140 142 144 143 145 147 146 148 150 149 151 153 152 154 156 155 157 159 158 160 162 161 163 165 164 166 168 167 169 171 170 172 174 173 175 177 176 178 180 179 181 183 182 184 186 185 187 189 188 190 192 191 193 195 194 196 198 197 199 201 200 202 204 203 205 207 206 208 210 209 211 213 212 214 216 215 217 219 218 220 222 221 223 225 224 226 228 227 229 231 230 232 234 233 235 237 236 238 240 239 241 243 242 244 246 245 247 249 248 250 252 251 253 255 254 256 258 257 259 261 260 262 264 263 265 267 266 268 270 269 271 273 272 274 276 275 277 279 278 280 282 281 283 285 284 286 288 287 289 291 290 292 294 293 295 297 296 298 300 299 301 303 302 304 306 305 307 309 308 310 312 311 313 315 314 316 318 317 319 321 320 322 324 323 325 327 326 328 330 329 331 333 332 334 336 335 337 339 338 340 342 341 343 345 344 346 348 347 349 351 350 352 354 353 355 357 356 358 360 359 361 363 362 364 366 365 367 369 368 370 372 371 373 375 374 376 378 377 379 381 380 382 384 383 385 387 386 388 390 389 391 393 392 394 396 395 397 399 398 400 402 401 403 405 404 406 408 407 409 411 410 412 414 413 415 417 416 418 420 419 421 423 422 424 426 425 427 429 428 430 432 431 433 435 434 436 438 437 439 441 440 442 444 443 445 447 446 448 450 449 451 453 452 454 456 455 457 459 458 460 462 461 463 465 464 466 468 467 469 471 470 472 474 473 475 477 476 478 480 479 481 483 482 484 486 485 487 489 488 490 492 491 493 495 494 496 498 497 499 501 500 502 504 503 505 507 506 508 510 509 511 513 512 514 516 515 517 519 518 520 522 521 523 525 524 526 528 527 529 531 530 532 534 533 535 537 536 538 540 539 541 543 542 544 546 545 547 549 548 550 552 551 553 555 554 556 558 557 559 561 560 562 564 563 565 567 566 568 570 569 571 573 572 574 576 575 577 579 578 580 582 581 583 585 584 586 588 587 589 591 590 592 594 593 595 597 596 598 600 599 601 603 602 604 606 605 607 609 608 610 612 611 613 615 614 616 618 617 619 621 620 622 624 623 625 627 626 628 630 629 631 633 632 634 636 635 637 639 638 640 642 641 643 645 644 646 648 647 649 651 650 652 654 653 655 657 656 658 660 659 661 663 662 664 666 665 667 669 668 670 672 671 673 675 674 676 678 677 679 681 680 682 684 683 685 687 686 688 690 689 691 693 692 694 696 695 697 699 698 700 702 701 703 705 704 706 708 707 709 711 710 712 714 713 715 717 716 718 720 719 721 723 722 724 726 725 727 729 728 730 732 731 733 735 734 736 738 737 739 741 740 742 744 743 745 747 746 748 750 749 751 753 752 754 756 755 757 759 758 760 762 761 763 765 764 766 768 767 769 771 770 772 774 773 775 777 776 778 780 779 781 783 782 784 786 785 787 789 788 790 792 791 793 795 794 796 798 797 799 801 800 802 804 803 805 807 806 808 810 809 811 813 812 814 816 815 817 819 818 820 822 821 823 825 824 826 828 827 829 831 830 832 834 833 835 837 836 838 840 839 841 843 842 844 846 845 847 849 848 850 852 851 853 855 854 856 858 857 859 861 860 862 864 863 865 867 866 868 870 869 871 873 872 874 876 875 877 879 878 880 882 881 883 885 884 886 888 887 889 891 890 892 894 893 895 897 896 898 900 899 901 903 902 904 906 905 907 909 908 910 912 911 913 915 914 916 918 917 919 921 920 922 924 923 925 927 926 928 930 929 931 933 932 934 936 935 937 939 938 940 942 941 943 945 944 946 948 947 949 951 950 952 954 953 955 957 956 958 960 959 961 963 962 964 966 965 967 969 968 970 972 971 973 975 974 976 978 977 979 981 980 982 984 983 985 987 986 988 990 989 991 993 992 994 996 995 997 999 998 1000 1002 1001 1003 1005 1004 1006 1008 1007 1009 1011 1010 1012 1014 1013 1015 1017 1016 1018 1020 1019 1021 1023 1022 1024 1026 1025 1027 1029 1028 1030 1032 1031 1033 1035 1034 1036 1038 1037 1039 1041 1040 1042 1044 1043 1045 1047 1046 1048 1050 1049 1051 1053 1052 1054 1056 1055 1057 1059 1058 1060 1062 1061 1063 1065 1064 1066 1068 1067 1069 1071 1070 1072 1074 1073 1075 1077 1076 1078 1080 1079 1081 1083 1082 1084 1086 1085 1087 1089 1088 1090 1092 1091 1093 1095 1094 1096 1098 1097 1099 1101 1100 1102 1104 1103 1105 1107 1106 1108 1110 1109 1111 1113 1112 1114 1116 1115 1117 1119 1118 1120 1122 1121 1123 1125 1124 1126 1128 1127 1129 1131 1130 1132 1134 1133 1135 1137 1136 1138 1140 1139 1141 1143 1142 1144 1146 1145 1147 1149 1148 1150 1152 1151 1153 1155 1154 1156 1158 1157 1159 1161 1160 1162 1164 1163 1165 1167 1166 1168 1170 1169 1171 1173 1172 1174 1176 1175 1177 1179 1178 1180 1182 1181 1183 1185 1184 1186 1188 1187 1189 1191 1190 1192 41 !NPHI: dihedrals 1 17 19 20 1 17 19 21 1 17 19 22 1 17 15 13 1 17 15 16 1 3 5 6 1 3 5 7 1 3 5 8 2 1 3 4 2 1 3 5 2 1 17 19 2 1 17 15 2 1 17 18 3 1 17 19 3 1 17 15 3 1 17 18 4 3 1 17 4 3 5 6 4 3 5 7 4 3 5 8 5 3 1 17 9 13 15 16 9 13 15 17 10 9 13 15 10 9 13 14 11 9 13 15 11 9 13 14 12 9 13 15 12 9 13 14 13 15 17 19 13 15 17 18 14 13 15 16 14 13 15 17 15 17 19 20 15 17 19 21 15 17 19 22 16 15 17 19 16 15 17 18 18 17 19 20 18 17 19 21 18 17 19 22 4 !NIMPHI: impropers 1 17 3 2 3 1 5 4 13 9 15 14 15 13 17 16 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 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