* This is a box of 216 3-site water molecules in the experimental * geometry. It was constructed from an equilibrated * configuration of TIP4P (4-site water model of Jorgenson) * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. * The box edgelength is 18.856 A. The minimum image periodic * boundary energy for this configuration using the TIP4P * potentials is -2150.6833 kcal/mol. * 648 1 1 TIP3 OH2 2.53067 0.59634 -2.47655 2 1 TIP3 H1 2.61978 1.54016 -2.60884 3 1 TIP3 H2 1.89243 0.32098 -3.13461 4 2 TIP3 OH2 1.46380 -0.14859 0.94227 5 2 TIP3 H1 1.42555 -0.79496 1.64723 6 2 TIP3 H2 1.14145 -0.61515 0.17114 7 3 TIP3 OH2 -6.16770 -0.53438 2.53526 8 3 TIP3 H1 -6.12649 -1.16005 3.25850 9 3 TIP3 H2 -5.46493 0.08948 2.71730 10 4 TIP3 OH2 5.16982 2.79045 -0.75622 11 4 TIP3 H1 4.72909 2.07005 -0.30566 12 4 TIP3 H2 5.15679 3.51117 -0.12645 13 5 TIP3 OH2 -5.24439 3.91551 1.07017 14 5 TIP3 H1 -5.61387 3.11356 0.70060 15 5 TIP3 H2 -4.30328 3.74700 1.11651 16 6 TIP3 OH2 -8.63434 -2.42423 -3.53695 17 6 TIP3 H1 -9.08200 -1.57836 -3.55530 18 6 TIP3 H2 -9.19522 -3.00381 -4.05244 19 7 TIP3 OH2 -7.92373 -0.26227 -1.41115 20 7 TIP3 H1 -7.71038 -1.03211 -0.88385 21 7 TIP3 H2 -7.18597 -0.17260 -2.01439 22 8 TIP3 OH2 2.28137 7.89462 -0.54418 23 8 TIP3 H1 2.90101 7.21809 -0.81726 24 8 TIP3 H2 2.07311 7.67670 0.36431 25 9 TIP3 OH2 -0.14676 2.28355 1.34837 26 9 TIP3 H1 0.15703 1.59769 0.75378 27 9 TIP3 H2 0.57464 2.40242 1.96617 28 10 TIP3 OH2 8.51622 -6.11492 2.20899 29 10 TIP3 H1 8.56544 -5.50480 2.94490 30 10 TIP3 H2 8.94173 -5.65383 1.48610 31 11 TIP3 OH2 2.99394 -3.32221 1.67585 32 11 TIP3 H1 3.13653 -4.26851 1.69601 33 11 TIP3 H2 2.88784 -3.11523 0.74734 34 12 TIP3 OH2 -3.85123 -5.22057 -1.05167 35 12 TIP3 H1 -3.80812 -4.36072 -1.47004 36 12 TIP3 H2 -4.30882 -5.77310 -1.68535 37 13 TIP3 OH2 3.87104 -5.09001 -2.65084 38 13 TIP3 H1 4.51747 -5.41869 -2.02608 39 13 TIP3 H2 4.38098 -4.57211 -3.27370 40 14 TIP3 OH2 -7.23108 -2.82399 -0.28953 41 14 TIP3 H1 -6.57742 -3.37382 0.14248 42 14 TIP3 H2 -7.20715 -3.09809 -1.20633 43 15 TIP3 OH2 -2.07463 -1.27386 -1.07438 44 15 TIP3 H1 -1.45853 -1.80032 -0.56498 45 15 TIP3 H2 -2.66075 -1.91399 -1.47802 46 16 TIP3 OH2 8.90768 -4.63700 4.44497 47 16 TIP3 H1 8.21914 -3.97893 4.34963 48 16 TIP3 H2 8.92314 -4.83421 5.38151 49 17 TIP3 OH2 -5.04104 -6.30273 3.02241 50 17 TIP3 H1 -5.25987 -5.77267 2.25601 51 17 TIP3 H2 -5.70895 -6.07618 3.66955 52 18 TIP3 OH2 2.32794 3.19738 -3.43368 53 18 TIP3 H1 2.03245 2.87461 -4.28499 54 18 TIP3 H2 2.00372 4.09705 -3.39242 55 19 TIP3 OH2 -2.47190 1.37284 3.30978 56 19 TIP3 H1 -3.21199 1.97099 3.41330 57 19 TIP3 H2 -1.75795 1.92680 2.99414 58 20 TIP3 OH2 5.63488 -5.79908 -0.67025 59 20 TIP3 H1 5.41968 -6.56474 -0.13765 60 20 TIP3 H2 6.29062 -5.32662 -0.15740 61 21 TIP3 OH2 -5.44731 -4.41055 0.97463 62 21 TIP3 H1 -4.83368 -3.77779 1.34787 63 21 TIP3 H2 -4.93524 -4.88305 0.31832 64 22 TIP3 OH2 -4.06447 3.33714 4.09693 65 22 TIP3 H1 -4.06971 4.21649 3.71886 66 22 TIP3 H2 -4.91806 3.25355 4.52192 67 23 TIP3 OH2 -7.94338 3.00793 -5.12114 68 23 TIP3 H1 -8.21529 3.23703 -6.00985 69 23 TIP3 H2 -7.89781 3.84581 -4.66061 70 24 TIP3 OH2 5.68159 4.62952 1.59171 71 24 TIP3 H1 4.73996 4.68791 1.75340 72 24 TIP3 H2 5.95820 5.53557 1.45468 73 25 TIP3 OH2 5.98229 -7.08395 3.00910 74 25 TIP3 H1 5.24621 -6.47324 2.97123 75 25 TIP3 H2 6.66569 -6.66905 2.48274 76 26 TIP3 OH2 -1.01457 -8.99722 0.47490 77 26 TIP3 H1 -1.13215 -9.94562 0.42073 78 26 TIP3 H2 -1.86956 -8.66461 0.74801 79 27 TIP3 OH2 3.93371 6.41087 -1.78313 80 27 TIP3 H1 4.35894 5.70366 -2.26817 81 27 TIP3 H2 4.25071 7.21214 -2.19991 82 28 TIP3 OH2 5.09336 4.31172 -3.27447 83 28 TIP3 H1 4.83584 3.62173 -3.88588 84 28 TIP3 H2 5.16444 3.86884 -2.42888 85 29 TIP3 OH2 6.77938 2.87839 5.20288 86 29 TIP3 H1 6.91901 2.28664 4.46358 87 29 TIP3 H2 6.94666 3.75098 4.84676 88 30 TIP3 OH2 1.25192 -0.15966 -5.02452 89 30 TIP3 H1 0.54047 0.37531 -5.37647 90 30 TIP3 H2 1.94288 -0.10445 -5.68463 91 31 TIP3 OH2 1.30584 -1.70223 -7.98602 92 31 TIP3 H1 2.00683 -1.67954 -7.33462 93 31 TIP3 H2 1.60813 -2.33026 -8.64209 94 32 TIP3 OH2 8.62131 -0.78181 3.26892 95 32 TIP3 H1 7.96872 -0.08725 3.35801 96 32 TIP3 H2 9.08634 -0.57172 2.45908 97 33 TIP3 OH2 4.65769 0.04967 -4.07293 98 33 TIP3 H1 3.92579 0.27804 -3.49987 99 33 TIP3 H2 5.10491 -0.66406 -3.61818 100 34 TIP3 OH2 4.55504 -1.77607 4.99477 101 34 TIP3 H1 4.63495 -1.01263 5.56662 102 34 TIP3 H2 3.95381 -1.49683 4.30428 103 35 TIP3 OH2 -3.69694 0.68029 -2.19043 104 35 TIP3 H1 -4.02742 0.30963 -3.00873 105 35 TIP3 H2 -3.10853 0.00969 -1.84360 106 36 TIP3 OH2 -2.33019 4.10835 0.49079 107 36 TIP3 H1 -2.42506 3.52966 -0.26575 108 36 TIP3 H2 -1.60083 3.73692 0.98707 109 37 TIP3 OH2 -3.33039 -0.55115 1.44307 110 37 TIP3 H1 -2.76514 -0.42973 0.68019 111 37 TIP3 H2 -3.01150 0.08635 2.08192 112 38 TIP3 OH2 2.97883 4.95204 2.17712 113 38 TIP3 H1 2.73849 5.61435 2.82504 114 38 TIP3 H2 2.78065 4.11756 2.60208 115 39 TIP3 OH2 -2.45032 3.84812 6.16026 116 39 TIP3 H1 -2.76157 4.63044 6.61558 117 39 TIP3 H2 -3.10030 3.69503 5.47446 118 40 TIP3 OH2 3.52864 -0.78804 -6.38781 119 40 TIP3 H1 4.10819 -0.63801 -5.64092 120 40 TIP3 H2 3.94264 -0.31730 -7.11117 121 41 TIP3 OH2 -5.53033 0.04623 5.38883 122 41 TIP3 H1 -5.46001 0.69691 6.08733 123 41 TIP3 H2 -6.42111 0.14898 5.05392 124 42 TIP3 OH2 1.25513 5.94881 -2.95250 125 42 TIP3 H1 1.72889 6.24444 -2.17508 126 42 TIP3 H2 0.69206 6.68697 -3.18554 127 43 TIP3 OH2 -4.21073 5.91962 6.92364 128 43 TIP3 H1 -4.20320 5.78359 5.97619 129 43 TIP3 H2 -5.12669 5.80243 7.17564 130 44 TIP3 OH2 7.22748 -9.03800 -6.57484 131 44 TIP3 H1 6.32755 -8.89910 -6.27978 132 44 TIP3 H2 7.47932 -8.20654 -6.97667 133 45 TIP3 OH2 -4.70667 -0.25028 -4.60115 134 45 TIP3 H1 -4.99854 0.51789 -5.09202 135 45 TIP3 H2 -5.38115 -0.90966 -4.76401 136 46 TIP3 OH2 8.41662 5.32824 -8.19845 137 46 TIP3 H1 8.48997 6.26726 -8.02792 138 46 TIP3 H2 9.32213 5.02310 -8.25472 139 47 TIP3 OH2 -8.61366 2.11264 4.21383 140 47 TIP3 H1 -9.11482 2.08458 3.39880 141 47 TIP3 H2 -8.60829 1.20696 4.52356 142 48 TIP3 OH2 -8.86339 4.89302 1.09785 143 48 TIP3 H1 -7.91733 4.74872 1.07880 144 48 TIP3 H2 -8.97576 5.67730 1.63497 145 49 TIP3 OH2 9.33446 5.55899 6.78022 146 49 TIP3 H1 9.28514 4.60380 6.74298 147 49 TIP3 H2 8.50769 5.82652 7.18160 148 50 TIP3 OH2 0.31286 5.13291 5.65636 149 50 TIP3 H1 0.40032 5.95937 6.13127 150 50 TIP3 H2 -0.55063 4.80329 5.90529 151 51 TIP3 OH2 0.72744 8.90528 -4.53758 152 51 TIP3 H1 0.65204 8.78400 -5.48406 153 51 TIP3 H2 0.76031 9.85455 -4.41912 154 52 TIP3 OH2 -5.61918 7.69398 -2.75668 155 52 TIP3 H1 -5.46714 7.34602 -1.87803 156 52 TIP3 H2 -6.47014 7.33771 -3.01196 157 53 TIP3 OH2 3.82904 8.05930 -7.53534 158 53 TIP3 H1 4.20388 7.31491 -8.00608 159 53 TIP3 H2 3.83341 7.78936 -6.61701 160 54 TIP3 OH2 3.49785 7.98501 -4.78612 161 54 TIP3 H1 2.56283 8.08520 -4.60742 162 54 TIP3 H2 3.77804 7.27561 -4.20780 163 55 TIP3 OH2 6.48644 -2.94776 7.26044 164 55 TIP3 H1 6.07912 -2.46720 6.53977 165 55 TIP3 H2 6.52701 -3.85316 6.95252 166 56 TIP3 OH2 -6.36461 3.43618 5.25711 167 56 TIP3 H1 -6.14848 3.07474 6.11669 168 56 TIP3 H2 -7.22014 3.06156 5.04746 169 57 TIP3 OH2 -3.74581 -8.09377 1.25253 170 57 TIP3 H1 -4.60744 -8.18095 0.84482 171 57 TIP3 H2 -3.76824 -7.23776 1.68029 172 58 TIP3 OH2 0.91697 -8.37173 4.62723 173 58 TIP3 H1 1.33728 -8.78702 5.38029 174 58 TIP3 H2 -0.01607 -8.55040 4.74443 175 59 TIP3 OH2 4.24346 -4.61621 5.48068 176 59 TIP3 H1 3.72941 -4.74199 6.27828 177 59 TIP3 H2 4.08793 -3.70390 5.23630 178 60 TIP3 OH2 5.00595 0.24479 -8.75802 179 60 TIP3 H1 5.04803 0.02218 -9.68802 180 60 TIP3 H2 5.85516 0.64350 -8.56803 181 61 TIP3 OH2 0.57870 -5.87939 -8.08769 182 61 TIP3 H1 0.32518 -5.86023 -7.16488 183 61 TIP3 H2 0.32191 -6.75085 -8.38907 184 62 TIP3 OH2 -3.65480 -3.12832 2.34755 185 62 TIP3 H1 -4.29659 -3.16859 3.05656 186 62 TIP3 H2 -3.61760 -2.20185 2.10985 187 63 TIP3 OH2 -3.65789 -2.90731 -2.74045 188 63 TIP3 H1 -4.55060 -3.24770 -2.79907 189 63 TIP3 H2 -3.20723 -3.28422 -3.49613 190 64 TIP3 OH2 1.87766 -2.49128 -3.92337 191 64 TIP3 H1 1.46869 -1.67642 -4.21489 192 64 TIP3 H2 2.59828 -2.63127 -4.53766 193 65 TIP3 OH2 0.97982 -2.31564 7.56470 194 65 TIP3 H1 0.41720 -3.02048 7.88548 195 65 TIP3 H2 1.80616 -2.43645 8.03246 196 66 TIP3 OH2 2.88243 -3.04524 -1.10940 197 66 TIP3 H1 2.68688 -2.43956 -1.82434 198 66 TIP3 H2 3.06369 -3.87872 -1.54377 199 67 TIP3 OH2 -5.90475 -2.80797 4.21475 200 67 TIP3 H1 -5.94281 -2.40781 5.08346 201 67 TIP3 H2 -6.39564 -3.62473 4.30504 202 68 TIP3 OH2 -2.53901 -5.43374 -8.98665 203 68 TIP3 H1 -2.96994 -5.87873 -8.25691 204 68 TIP3 H2 -3.25714 -5.06211 -9.49890 205 69 TIP3 OH2 -9.29667 -5.69179 -1.93478 206 69 TIP3 H1 -8.66590 -5.72058 -1.21539 207 69 TIP3 H2 -8.84724 -6.11692 -2.66519 208 70 TIP3 OH2 -8.02246 -4.94559 -6.51074 209 70 TIP3 H1 -7.54829 -4.35460 -7.09565 210 70 TIP3 H2 -8.73982 -4.41530 -6.16373 211 71 TIP3 OH2 2.14635 -1.40711 3.56184 212 71 TIP3 H1 2.46983 -2.03814 2.91889 213 71 TIP3 H2 1.70628 -1.94189 4.22258 214 72 TIP3 OH2 -1.07636 -5.47956 -1.65404 215 72 TIP3 H1 -1.98725 -5.42288 -1.36544 216 72 TIP3 H2 -0.57107 -5.54001 -0.84332 217 73 TIP3 OH2 -6.24802 -3.85093 -2.82728 218 73 TIP3 H1 -7.13722 -3.75138 -3.16732 219 73 TIP3 H2 -5.95153 -4.69263 -3.17349 220 74 TIP3 OH2 -2.59484 -3.85067 -5.17082 221 74 TIP3 H1 -1.66329 -3.72167 -4.99251 222 74 TIP3 H2 -2.80981 -3.18124 -5.82035 223 75 TIP3 OH2 3.32883 -6.24493 1.61014 224 75 TIP3 H1 2.65199 -6.11362 2.27411 225 75 TIP3 H2 2.84332 -6.39998 0.79991 226 76 TIP3 OH2 -3.92082 -2.65645 -7.60421 227 76 TIP3 H1 -4.46331 -3.03607 -8.29545 228 76 TIP3 H2 -3.08733 -2.46198 -8.03280 229 77 TIP3 OH2 6.61634 9.42661 7.88690 230 77 TIP3 H1 6.81621 9.85080 7.05243 231 77 TIP3 H2 7.27171 9.77043 8.49394 232 78 TIP3 OH2 -5.78568 1.90074 7.49495 233 78 TIP3 H1 -5.05344 2.15533 8.05640 234 78 TIP3 H2 -6.56581 2.10528 8.01049 235 79 TIP3 OH2 0.24361 -2.69226 0.23292 236 79 TIP3 H1 0.80795 -3.23860 -0.31412 237 79 TIP3 H2 0.09595 -3.21407 1.02168 238 80 TIP3 OH2 -4.75442 -6.55565 -3.34860 239 80 TIP3 H1 -5.07147 -7.45812 -3.38406 240 80 TIP3 H2 -3.97301 -6.55391 -3.90144 241 81 TIP3 OH2 -1.12980 -4.30365 2.64696 242 81 TIP3 H1 -1.96527 -3.84970 2.75720 243 81 TIP3 H2 -0.60574 -4.02780 3.39895 244 82 TIP3 OH2 -0.58554 1.90912 -5.66840 245 82 TIP3 H1 -1.33044 1.40165 -5.99061 246 82 TIP3 H2 -0.71982 1.95792 -4.72192 247 83 TIP3 OH2 6.56435 1.04194 3.11836 248 83 TIP3 H1 7.20623 1.49857 2.57458 249 83 TIP3 H2 5.73404 1.15518 2.65577 250 84 TIP3 OH2 3.31214 -5.27689 -7.46914 251 84 TIP3 H1 2.37356 -5.16533 -7.62026 252 84 TIP3 H2 3.60935 -4.42020 -7.16257 253 85 TIP3 OH2 0.93367 2.09345 5.56851 254 85 TIP3 H1 0.58828 1.71169 6.37547 255 85 TIP3 H2 0.73368 3.02681 5.63980 256 86 TIP3 OH2 4.03049 -3.40962 -5.80840 257 86 TIP3 H1 4.92239 -3.54712 -5.48928 258 86 TIP3 H2 4.08685 -2.61901 -6.34505 259 87 TIP3 OH2 -5.46071 1.20412 0.10139 260 87 TIP3 H1 -4.71599 1.20169 -0.49996 261 87 TIP3 H2 -5.38305 0.38050 0.58290 262 88 TIP3 OH2 1.53987 3.36755 -6.64294 263 88 TIP3 H1 1.24471 4.19434 -6.26146 264 88 TIP3 H2 0.83687 2.74824 -6.44680 265 89 TIP3 OH2 -8.45274 -0.33519 5.41624 266 89 TIP3 H1 -8.22988 -0.75323 6.24799 267 89 TIP3 H2 -9.05473 -0.94769 4.99352 268 90 TIP3 OH2 -1.43625 -0.81820 7.62921 269 90 TIP3 H1 -1.73217 -0.98390 6.73412 270 90 TIP3 H2 -0.50473 -1.03817 7.61860 271 91 TIP3 OH2 3.18403 4.55500 5.51901 272 91 TIP3 H1 2.28346 4.73826 5.25140 273 91 TIP3 H2 3.21814 4.81393 6.43989 274 92 TIP3 OH2 8.91536 -3.20021 -6.11373 275 92 TIP3 H1 8.36099 -3.59641 -6.78598 276 92 TIP3 H2 9.01572 -2.28969 -6.39140 277 93 TIP3 OH2 8.87856 2.59996 6.72342 278 93 TIP3 H1 8.02741 2.83834 6.35606 279 93 TIP3 H2 9.46890 2.58328 5.97013 280 94 TIP3 OH2 7.21053 5.58583 -5.64852 281 94 TIP3 H1 6.83764 4.76021 -5.33946 282 94 TIP3 H2 7.48788 5.40277 -6.54618 283 95 TIP3 OH2 4.37092 0.39378 1.37267 284 95 TIP3 H1 3.44261 0.16197 1.34560 285 95 TIP3 H2 4.82203 -0.38324 1.04255 286 96 TIP3 OH2 -3.08577 4.72194 -2.49446 287 96 TIP3 H1 -2.55855 5.49538 -2.69458 288 96 TIP3 H2 -3.96592 4.94686 -2.79606 289 97 TIP3 OH2 -7.33100 -0.41565 -7.90722 290 97 TIP3 H1 -6.71501 0.21107 -7.52774 291 97 TIP3 H2 -8.19274 -0.09967 -7.63557 292 98 TIP3 OH2 -1.65854 2.38493 -2.91803 293 98 TIP3 H1 -1.89954 3.31037 -2.87650 294 98 TIP3 H2 -2.39918 1.92606 -2.52164 295 99 TIP3 OH2 -1.14388 6.53429 3.39708 296 99 TIP3 H1 -0.78141 7.38885 3.16352 297 99 TIP3 H2 -0.61236 6.24245 4.13771 298 100 TIP3 OH2 -2.97546 7.40669 -3.37281 299 100 TIP3 H1 -3.92541 7.51243 -3.32148 300 100 TIP3 H2 -2.62365 8.22743 -3.02806 301 101 TIP3 OH2 2.40020 2.63336 3.09764 302 101 TIP3 H1 1.97433 2.40553 3.92404 303 101 TIP3 H2 2.98078 1.89454 2.91517 304 102 TIP3 OH2 4.60309 3.56241 -7.82846 305 102 TIP3 H1 4.95640 3.18239 -7.02411 306 102 TIP3 H2 3.65444 3.46889 -7.74153 307 103 TIP3 OH2 5.05862 7.18531 5.56712 308 103 TIP3 H1 4.45694 6.62960 5.07175 309 103 TIP3 H2 5.33999 7.85229 4.94086 310 104 TIP3 OH2 9.10653 8.04166 -7.62744 311 104 TIP3 H1 9.85032 8.62771 -7.76728 312 104 TIP3 H2 8.41234 8.61024 -7.29420 313 105 TIP3 OH2 -6.81879 -5.58192 4.97438 314 105 TIP3 H1 -7.71156 -5.24338 4.90678 315 105 TIP3 H2 -6.91751 -6.43731 5.39246 316 106 TIP3 OH2 5.46902 2.23461 -5.60167 317 106 TIP3 H1 5.19178 1.50654 -5.04556 318 106 TIP3 H2 6.39632 2.35381 -5.39641 319 107 TIP3 OH2 -7.16759 6.22252 3.40932 320 107 TIP3 H1 -6.95056 5.29076 3.37829 321 107 TIP3 H2 -6.92124 6.49702 4.29260 322 108 TIP3 OH2 -1.30613 4.67402 -9.38146 323 108 TIP3 H1 -1.06715 3.92583 -9.92857 324 108 TIP3 H2 -1.57500 4.28619 -8.54868 325 109 TIP3 OH2 -2.36907 4.24440 -6.92520 326 109 TIP3 H1 -2.22227 3.72438 -6.13511 327 109 TIP3 H2 -2.37190 5.15116 -6.61861 328 110 TIP3 OH2 -5.91596 1.49673 -6.41466 329 110 TIP3 H1 -6.60203 1.84898 -5.84769 330 110 TIP3 H2 -5.39317 2.25969 -6.66123 331 111 TIP3 OH2 1.91555 -5.84089 3.86424 332 111 TIP3 H1 2.61434 -5.76702 4.51421 333 111 TIP3 H2 1.53469 -6.70539 4.01853 334 112 TIP3 OH2 2.70004 -6.18872 -5.03853 335 112 TIP3 H1 2.91987 -5.71718 -5.84199 336 112 TIP3 H2 3.25844 -5.79446 -4.36847 337 113 TIP3 OH2 0.36865 5.94176 -6.17578 338 113 TIP3 H1 -0.44774 6.43873 -6.12335 339 113 TIP3 H2 0.89828 6.41711 -6.81590 340 114 TIP3 OH2 -0.09997 -4.46084 -4.20369 341 114 TIP3 H1 0.71229 -3.95652 -4.15752 342 114 TIP3 H2 -0.34467 -4.60587 -3.28973 343 115 TIP3 OH2 0.43567 -3.47457 4.98097 344 115 TIP3 H1 0.55470 -2.90103 5.73801 345 115 TIP3 H2 1.09113 -4.16263 5.09575 346 116 TIP3 OH2 0.78370 -7.37954 -3.26558 347 116 TIP3 H1 0.43705 -6.76248 -2.62115 348 116 TIP3 H2 1.44239 -6.87897 -3.74703 349 117 TIP3 OH2 -2.29304 6.98548 -6.19409 350 117 TIP3 H1 -2.13217 7.78523 -6.69483 351 117 TIP3 H2 -2.49026 7.29208 -5.30903 352 118 TIP3 OH2 -3.55860 -6.31660 -6.57833 353 118 TIP3 H1 -3.64212 -5.42829 -6.23169 354 118 TIP3 H2 -2.66857 -6.58193 -6.34665 355 119 TIP3 OH2 6.64025 -5.56754 5.81594 356 119 TIP3 H1 5.72383 -5.30537 5.72831 357 119 TIP3 H2 6.97575 -5.57064 4.91947 358 120 TIP3 OH2 5.24235 -1.81744 -0.08833 359 120 TIP3 H1 4.44479 -2.23242 -0.41683 360 120 TIP3 H2 5.68746 -2.50807 0.40272 361 121 TIP3 OH2 -5.30007 4.11062 -7.51788 362 121 TIP3 H1 -4.70792 4.81010 -7.24164 363 121 TIP3 H2 -4.84077 3.67757 -8.23742 364 122 TIP3 OH2 -6.98415 -3.22508 -8.40194 365 122 TIP3 H1 -7.02889 -2.28577 -8.22324 366 122 TIP3 H2 -7.87183 -3.46059 -8.67173 367 123 TIP3 OH2 6.32881 7.43881 1.53402 368 123 TIP3 H1 6.17324 8.11725 0.87695 369 123 TIP3 H2 7.26145 7.51074 1.73708 370 124 TIP3 OH2 -6.17595 -8.44342 0.27116 371 124 TIP3 H1 -6.40497 -8.38417 -0.65634 372 124 TIP3 H2 -6.61861 -9.23487 0.57757 373 125 TIP3 OH2 -7.24562 5.49729 -3.56826 374 125 TIP3 H1 -8.07776 5.96956 -3.54112 375 125 TIP3 H2 -6.69979 6.00705 -4.16695 376 126 TIP3 OH2 -7.95725 8.10966 7.76154 377 126 TIP3 H1 -7.41703 7.89306 8.52146 378 126 TIP3 H2 -8.43845 7.30426 7.57179 379 127 TIP3 OH2 -3.35991 7.02910 9.38196 380 127 TIP3 H1 -2.59219 6.57018 9.72288 381 127 TIP3 H2 -3.38129 6.80308 8.45208 382 128 TIP3 OH2 0.73205 6.53716 -9.24286 383 128 TIP3 H1 0.08815 5.90602 -8.92149 384 128 TIP3 H2 1.49388 6.00596 -9.47451 385 129 TIP3 OH2 3.21696 5.40921 8.11111 386 129 TIP3 H1 2.86591 4.55251 8.35415 387 129 TIP3 H2 3.94328 5.55188 8.71801 388 130 TIP3 OH2 5.33634 6.35415 -9.00906 389 130 TIP3 H1 5.61938 5.55967 -8.55637 390 130 TIP3 H2 6.07613 6.58725 -9.56995 391 131 TIP3 OH2 -8.05030 1.92007 8.71597 392 131 TIP3 H1 -7.90625 1.01814 8.42964 393 131 TIP3 H2 -8.82256 2.20628 8.22820 394 132 TIP3 OH2 -3.70893 2.26364 -9.15157 395 132 TIP3 H1 -3.64452 1.46960 -8.62093 396 132 TIP3 H2 -3.05601 2.14492 -9.84137 397 133 TIP3 OH2 -1.39469 1.88988 8.14861 398 133 TIP3 H1 -1.72331 2.16069 7.29135 399 133 TIP3 H2 -1.24287 0.94886 8.06111 400 134 TIP3 OH2 1.64341 3.31081 -9.41577 401 134 TIP3 H1 1.37482 3.49102 -8.51488 402 134 TIP3 H2 1.43697 2.38543 -9.54719 403 135 TIP3 OH2 4.33983 1.80561 5.53184 404 135 TIP3 H1 5.08531 2.39398 5.41224 405 135 TIP3 H2 3.58251 2.38758 5.59515 406 136 TIP3 OH2 -7.21765 -0.87960 8.13590 407 136 TIP3 H1 -6.80953 -1.73694 8.01496 408 136 TIP3 H2 -7.47789 -0.86547 9.05693 409 137 TIP3 OH2 -2.55955 0.23626 -6.84577 410 137 TIP3 H1 -3.01935 -0.24791 -6.15992 411 137 TIP3 H2 -2.30468 -0.43220 -7.48172 412 138 TIP3 OH2 -3.27062 -1.87103 5.51019 413 138 TIP3 H1 -3.88901 -1.19637 5.79066 414 138 TIP3 H2 -2.92650 -1.54964 4.67681 415 139 TIP3 OH2 -1.48851 -1.52056 -8.58345 416 139 TIP3 H1 -1.66901 -1.67544 -9.51062 417 139 TIP3 H2 -0.53846 -1.41269 -8.53866 418 140 TIP3 OH2 1.74920 0.60050 8.78767 419 140 TIP3 H1 2.70232 0.68441 8.76027 420 140 TIP3 H2 1.58866 -0.11132 9.40716 421 141 TIP3 OH2 7.90132 0.83386 -9.13764 422 141 TIP3 H1 7.62780 0.40941 -9.95081 423 141 TIP3 H2 7.94073 1.76531 -9.35460 424 142 TIP3 OH2 -2.93125 -4.51595 6.59250 425 142 TIP3 H1 -2.78116 -5.24482 5.99047 426 142 TIP3 H2 -2.92901 -3.73878 6.03372 427 143 TIP3 OH2 -2.51868 -6.14637 4.08524 428 143 TIP3 H1 -1.98293 -5.69470 3.43317 429 143 TIP3 H2 -3.37072 -6.25439 3.66265 430 144 TIP3 OH2 -0.93684 -0.70675 4.32476 431 144 TIP3 H1 -0.18636 -0.86300 3.75154 432 144 TIP3 H2 -1.27601 0.14491 4.04931 433 145 TIP3 OH2 3.47878 -2.89157 9.35329 434 145 TIP3 H1 3.67091 -3.82263 9.24174 435 145 TIP3 H2 4.33641 -2.46662 9.34283 436 146 TIP3 OH2 4.79550 -0.10305 7.43056 437 146 TIP3 H1 4.51400 0.60641 6.85294 438 146 TIP3 H2 5.73793 -0.17575 7.27968 439 147 TIP3 OH2 -4.45262 -3.31760 8.50406 440 147 TIP3 H1 -5.21972 -3.85012 8.29382 441 147 TIP3 H2 -3.77372 -3.62756 7.90469 442 148 TIP3 OH2 -1.71313 -8.68980 4.51660 443 148 TIP3 H1 -1.81117 -7.74348 4.41122 444 148 TIP3 H2 -2.45551 -9.06242 4.04095 445 149 TIP3 OH2 -0.44908 -4.36826 8.08044 446 149 TIP3 H1 -0.68454 -4.58759 8.98193 447 149 TIP3 H2 -1.23239 -4.57514 7.57069 448 150 TIP3 OH2 2.26658 -5.24091 7.15579 449 150 TIP3 H1 1.31912 -5.20894 7.28812 450 150 TIP3 H2 2.57925 -5.86620 7.80961 451 151 TIP3 OH2 3.90073 -6.60680 9.16098 452 151 TIP3 H1 3.80391 -7.55907 9.15517 453 151 TIP3 H2 3.57904 -6.33812 10.02153 454 152 TIP3 OH2 -6.27234 -5.39722 8.20853 455 152 TIP3 H1 -6.06060 -6.10361 7.59828 456 152 TIP3 H2 -6.38359 -5.83462 9.05265 457 153 TIP3 OH2 -1.49132 -9.39606 7.18788 458 153 TIP3 H1 -0.77948 -10.03584 7.17379 459 153 TIP3 H2 -1.59228 -9.12923 6.27419 460 154 TIP3 OH2 -1.13757 -7.71322 9.24151 461 154 TIP3 H1 -1.26935 -8.18884 8.42136 462 154 TIP3 H2 -1.73683 -6.96886 9.18622 463 155 TIP3 OH2 -1.59134 9.16981 -7.58209 464 155 TIP3 H1 -0.65827 9.32768 -7.43825 465 155 TIP3 H2 -1.85546 9.84511 -8.20694 466 156 TIP3 OH2 -8.02285 3.80619 -8.09928 467 156 TIP3 H1 -7.10893 3.88508 -7.82589 468 156 TIP3 H2 -8.01554 3.11915 -8.76572 469 157 TIP3 OH2 -9.37379 9.19904 -3.02189 470 157 TIP3 H1 -10.02108 8.73721 -3.55477 471 157 TIP3 H2 -9.01933 8.52737 -2.43927 472 158 TIP3 OH2 -8.50387 7.27974 -1.21727 473 158 TIP3 H1 -8.83819 6.39947 -1.04525 474 158 TIP3 H2 -8.28163 7.62524 -0.35271 475 159 TIP3 OH2 9.04461 8.08938 1.76321 476 159 TIP3 H1 9.02328 8.27422 2.70215 477 159 TIP3 H2 9.73523 8.65778 1.42235 478 160 TIP3 OH2 8.60790 7.65649 4.68512 479 160 TIP3 H1 8.12077 6.92090 4.31386 480 160 TIP3 H2 9.15717 7.26288 5.36306 481 161 TIP3 OH2 7.05863 3.44630 9.32315 482 161 TIP3 H1 6.19274 3.34127 9.71738 483 161 TIP3 H2 7.43522 4.20463 9.76962 484 162 TIP3 OH2 8.35960 1.70267 -5.16260 485 162 TIP3 H1 9.20974 2.12376 -5.03544 486 162 TIP3 H2 8.36511 0.96268 -4.55546 487 163 TIP3 OH2 8.75416 -0.24359 -3.33903 488 163 TIP3 H1 8.02762 -0.72333 -2.94127 489 163 TIP3 H2 9.33549 -0.03812 -2.60687 490 164 TIP3 OH2 8.51328 2.54116 1.60873 491 164 TIP3 H1 9.34670 2.16316 1.32809 492 164 TIP3 H2 8.62531 3.48428 1.48964 493 165 TIP3 OH2 6.99951 5.41891 3.91557 494 165 TIP3 H1 6.35204 5.74406 4.54109 495 165 TIP3 H2 6.48191 4.97868 3.24140 496 166 TIP3 OH2 9.02247 -0.34274 -6.94790 497 166 TIP3 H1 8.50058 0.01367 -7.66681 498 166 TIP3 H2 8.98939 0.33204 -6.26981 499 167 TIP3 OH2 7.37137 -3.10318 -8.39719 500 167 TIP3 H1 7.46781 -2.43648 -9.07722 501 167 TIP3 H2 7.23133 -3.91855 -8.87864 502 168 TIP3 OH2 6.54084 -1.72294 -2.77616 503 168 TIP3 H1 6.39072 -2.66808 -2.79638 504 168 TIP3 H2 6.18729 -1.44180 -1.93225 505 169 TIP3 OH2 -8.42392 0.35528 1.23422 506 169 TIP3 H1 -8.23963 0.27345 0.29851 507 169 TIP3 H2 -7.57463 0.23098 1.65786 508 170 TIP3 OH2 7.39713 0.24739 6.86267 509 170 TIP3 H1 7.97986 -0.48738 7.05439 510 170 TIP3 H2 7.96106 1.01942 6.90925 511 171 TIP3 OH2 8.89384 -1.85003 7.54721 512 171 TIP3 H1 8.03051 -2.22882 7.38168 513 171 TIP3 H2 9.49821 -2.58855 7.47279 514 172 TIP3 OH2 6.61875 -5.69520 -9.27964 515 172 TIP3 H1 7.22933 -6.06652 -8.64282 516 172 TIP3 H2 5.78190 -6.11651 -9.08364 517 173 TIP3 OH2 6.25132 -4.14036 -4.31365 518 173 TIP3 H1 6.53103 -5.04732 -4.18948 519 173 TIP3 H2 7.01049 -3.70621 -4.70273 520 174 TIP3 OH2 6.86315 -3.55862 1.12224 521 174 TIP3 H1 7.79595 -3.34663 1.08784 522 174 TIP3 H2 6.62790 -3.45741 2.04454 523 175 TIP3 OH2 6.89234 -2.82209 3.89818 524 175 TIP3 H1 6.04947 -2.55405 4.26416 525 175 TIP3 H2 7.33477 -1.99990 3.68729 526 176 TIP3 OH2 -8.82644 -4.37422 7.37510 527 176 TIP3 H1 -7.90695 -4.49639 7.61141 528 176 TIP3 H2 -9.27599 -5.12425 7.76445 529 177 TIP3 OH2 9.17550 -8.84207 9.25168 530 177 TIP3 H1 9.52520 -9.49572 8.64615 531 177 TIP3 H2 9.32245 -8.00466 8.81194 532 178 TIP3 OH2 6.86480 -6.87743 -4.26545 533 178 TIP3 H1 7.04730 -7.32628 -3.43995 534 178 TIP3 H2 6.26509 -7.46199 -4.72899 535 179 TIP3 OH2 -7.60519 -6.06206 0.26639 536 179 TIP3 H1 -7.16003 -6.85381 0.56836 537 179 TIP3 H2 -7.13889 -5.34554 0.69695 538 180 TIP3 OH2 -9.30116 -3.06276 1.33541 539 180 TIP3 H1 -8.80918 -3.28371 0.54461 540 180 TIP3 H2 -8.93907 -2.22242 1.61636 541 181 TIP3 OH2 8.69522 -6.73261 7.60081 542 181 TIP3 H1 7.77779 -6.46190 7.56516 543 181 TIP3 H2 8.81816 -7.26777 6.81678 544 182 TIP3 OH2 8.73142 -6.80962 -7.73742 545 182 TIP3 H1 9.14368 -7.53105 -8.21262 546 182 TIP3 H2 9.41307 -6.14016 -7.67899 547 183 TIP3 OH2 -8.98751 -6.80485 -4.61035 548 183 TIP3 H1 -9.91267 -6.59619 -4.73980 549 183 TIP3 H2 -8.53352 -6.32077 -5.30012 550 184 TIP3 OH2 5.78321 8.17932 -2.66461 551 184 TIP3 H1 6.43550 7.83153 -3.27270 552 184 TIP3 H2 6.29359 8.66764 -2.01864 553 185 TIP3 OH2 -9.02397 -8.06695 3.73390 554 185 TIP3 H1 -9.68892 -8.31292 4.37699 555 185 TIP3 H2 -9.46684 -7.44491 3.15670 556 186 TIP3 OH2 -6.83204 5.10846 7.87848 557 186 TIP3 H1 -7.65279 5.28311 7.41795 558 186 TIP3 H2 -7.08426 5.03493 8.79892 559 187 TIP3 OH2 -3.87775 6.08258 4.13688 560 187 TIP3 H1 -4.30264 6.89243 3.85434 561 187 TIP3 H2 -2.97347 6.16799 3.83486 562 188 TIP3 OH2 0.43339 7.48158 7.09625 563 188 TIP3 H1 0.61814 7.14819 7.97428 564 188 TIP3 H2 1.27984 7.79144 6.77417 565 189 TIP3 OH2 2.77843 8.76747 6.34039 566 189 TIP3 H1 3.45532 8.13470 6.10031 567 189 TIP3 H2 3.10031 9.16852 7.14772 568 190 TIP3 OH2 7.69581 -8.64298 5.41989 569 190 TIP3 H1 6.88316 -8.31795 5.03236 570 190 TIP3 H2 7.92866 -9.40313 4.88680 571 191 TIP3 OH2 -6.47608 9.33897 4.18441 572 191 TIP3 H1 -7.19644 9.77907 3.73318 573 191 TIP3 H2 -6.84168 9.08844 5.03281 574 192 TIP3 OH2 -4.00882 8.93936 3.21413 575 192 TIP3 H1 -4.87360 9.01121 3.61814 576 192 TIP3 H2 -4.06392 9.48609 2.43038 577 193 TIP3 OH2 0.70174 8.82725 2.38973 578 193 TIP3 H1 0.24514 9.35622 1.73557 579 193 TIP3 H2 0.86454 9.43039 3.11496 580 194 TIP3 OH2 3.02937 7.70521 3.33476 581 194 TIP3 H1 2.12474 7.87023 3.06897 582 194 TIP3 H2 3.45823 8.55843 3.26910 583 195 TIP3 OH2 5.63356 9.27512 3.62954 584 195 TIP3 H1 5.45176 10.19101 3.41903 585 195 TIP3 H2 5.81034 8.86483 2.78300 586 196 TIP3 OH2 -7.06127 7.96222 1.09459 587 196 TIP3 H1 -7.07967 7.53673 1.95182 588 196 TIP3 H2 -6.25648 7.64372 0.68581 589 197 TIP3 OH2 -4.91996 6.67209 -0.25042 590 197 TIP3 H1 -5.13889 5.75583 -0.08082 591 197 TIP3 H2 -4.09574 6.81213 0.21572 592 198 TIP3 OH2 -2.38271 7.14202 0.59838 593 198 TIP3 H1 -2.17014 6.25392 0.31147 594 198 TIP3 H2 -2.31820 7.10779 1.55278 595 199 TIP3 OH2 1.12566 -7.19392 -0.25729 596 199 TIP3 H1 0.45134 -7.82336 -0.00171 597 199 TIP3 H2 1.68958 -7.67803 -0.86050 598 200 TIP3 OH2 6.26838 -9.08652 -0.14458 599 200 TIP3 H1 6.87214 -8.53898 -0.64648 600 200 TIP3 H2 5.39858 -8.76748 -0.38517 601 201 TIP3 OH2 7.99542 -7.94765 -1.81149 602 201 TIP3 H1 8.60717 -8.46208 -2.33813 603 201 TIP3 H2 8.37776 -7.07044 -1.78805 604 202 TIP3 OH2 -6.54759 -8.55989 -2.43530 605 202 TIP3 H1 -7.32461 -8.79440 -2.94271 606 202 TIP3 H2 -6.01723 -9.35668 -2.42650 607 203 TIP3 OH2 -7.71125 -8.76208 -6.63169 608 203 TIP3 H1 -7.27218 -8.15103 -7.22334 609 203 TIP3 H2 -8.34501 -8.22367 -6.15769 610 204 TIP3 OH2 -1.96833 -8.63318 -2.62199 611 204 TIP3 H1 -1.09399 -8.24475 -2.65156 612 204 TIP3 H2 -2.10425 -8.84840 -1.69927 613 205 TIP3 OH2 3.58851 -8.60320 -0.97282 614 205 TIP3 H1 3.66467 -8.50804 -1.92222 615 205 TIP3 H2 3.31343 -9.51091 -0.84391 616 206 TIP3 OH2 4.94177 -8.57742 -5.28032 617 206 TIP3 H1 4.23888 -7.96250 -5.49018 618 206 TIP3 H2 4.49691 -9.41475 -5.14923 619 207 TIP3 OH2 -7.81030 7.18614 -5.73418 620 207 TIP3 H1 -8.49531 7.14803 -6.40167 621 207 TIP3 H2 -7.80658 8.09890 -5.44597 622 208 TIP3 OH2 -5.85034 -6.84593 -8.18928 623 208 TIP3 H1 -5.35900 -7.47569 -8.71673 624 208 TIP3 H2 -5.22671 -6.54999 -7.52616 625 209 TIP3 OH2 -0.82433 -6.55278 -5.73223 626 209 TIP3 H1 -0.64620 -7.19946 -5.04937 627 209 TIP3 H2 -0.87771 -5.71901 -5.26512 628 210 TIP3 OH2 1.05405 8.39563 -7.33656 629 210 TIP3 H1 1.92007 8.76237 -7.51474 630 210 TIP3 H2 0.80733 7.95643 -8.15048 631 211 TIP3 OH2 7.76301 7.95866 -4.65745 632 211 TIP3 H1 7.56872 7.21087 -5.22249 633 211 TIP3 H2 7.72402 8.71667 -5.24066 634 212 TIP3 OH2 -6.58979 -8.04570 7.08232 635 212 TIP3 H1 -6.95597 -8.81144 7.52479 636 212 TIP3 H2 -5.67694 -8.01668 7.36883 637 213 TIP3 OH2 -4.61671 -8.69526 8.61803 638 213 TIP3 H1 -3.71835 -8.96924 8.43337 639 213 TIP3 H2 -5.00340 -9.43766 9.08229 640 214 TIP3 OH2 -5.99218 8.10622 -8.70897 641 214 TIP3 H1 -6.25972 8.39251 -7.83566 642 214 TIP3 H2 -5.22092 7.56014 -8.55672 643 215 TIP3 OH2 3.80452 -9.36273 8.80031 644 215 TIP3 H1 3.88124 -9.78866 9.65408 645 215 TIP3 H2 4.69818 -9.34926 8.45766 646 216 TIP3 OH2 6.98063 6.70990 7.49273 647 216 TIP3 H1 6.19882 6.52370 6.97279 648 216 TIP3 H2 6.90862 7.63933 7.70998